<?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">7s7p5d2f1g 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="6">6s4p3d2f1g 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="26">1 2 2 3 4 5 5 5 5 5 6 6 5 6 6 6 6 6 4 4 6 6 6 6 6 6</array>
                  </list>
               </module>
               <module cmlx:templateRef="basisecp">
                  <module cmlx:templateRef="basisgroups">
                     <list cmlx:templateRef="group">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:string" dictRef="o:ecptype">ECP Def2-ECP</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">0</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="basisecp">
                  <module cmlx:templateRef="basisgroups">
                     <list cmlx:templateRef="group">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:string" dictRef="o:ecptype">ECP Def2-ECP</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">0</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="basisecp">
                  <module cmlx:templateRef="basisgroups">
                     <list cmlx:templateRef="group">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:string" dictRef="o:ecptype">ECP Def2-ECP</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">0</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="basisecp">
                  <module cmlx:templateRef="basisgroups">
                     <list cmlx:templateRef="group">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:string" dictRef="o:ecptype">ECP Def2-ECP</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">0</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="basisecp">
                  <module cmlx:templateRef="basisgroups">
                     <list cmlx:templateRef="group">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:string" dictRef="o:ecptype">ECP Def2-ECP</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">0</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="basisecp">
                  <module cmlx:templateRef="basisgroups">
                     <list cmlx:templateRef="group">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:string" dictRef="o:ecptype">ECP Def2-ECP</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">0</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="basisecp">
                  <module cmlx:templateRef="basisgroups">
                     <list cmlx:templateRef="group">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:string" dictRef="o:ecptype">ECP Def2-ECP</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">0</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="basisecp">
                  <module cmlx:templateRef="basisgroups">
                     <list cmlx:templateRef="group">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:string" dictRef="o:ecptype">ECP Def2-ECP</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">0</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="basisecp">
                  <module cmlx:templateRef="basisgroups">
                     <list cmlx:templateRef="group">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:string" dictRef="o:ecptype">ECP Def2-ECP</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">0</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="basisecp">
                  <module cmlx:templateRef="basisgroups">
                     <list cmlx:templateRef="group">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:string" dictRef="o:ecptype">ECP Def2-ECP</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">0</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="basisecp">
                  <module cmlx:templateRef="basisgroups">
                     <list cmlx:templateRef="group">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:string" dictRef="o:ecptype">ECP Def2-ECP</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">0</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="basisecp">
                  <module cmlx:templateRef="basisgroups">
                     <list cmlx:templateRef="group">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:string" dictRef="o:ecptype">ECP Def2-ECP</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">0</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="basisecp">
                  <module cmlx:templateRef="basisgroups">
                     <list cmlx:templateRef="group">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:string" dictRef="o:ecptype">ECP Def2-ECP</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">0</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="basisecp">
                  <module cmlx:templateRef="basisgroups">
                     <list cmlx:templateRef="group">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:string" dictRef="o:ecptype">ECP Def2-ECP</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">0</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="basisecp">
                  <module cmlx:templateRef="basisgroups">
                     <list cmlx:templateRef="group">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:string" dictRef="o:ecptype">ECP Def2-ECP</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">0</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="basisecp">
                  <module cmlx:templateRef="basisgroups">
                     <list cmlx:templateRef="group">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:string" dictRef="o:ecptype">ECP Def2-ECP</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">0</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="basisecp">
                  <module cmlx:templateRef="basisgroups">
                     <list cmlx:templateRef="group">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:string" dictRef="o:ecptype">ECP Def2-ECP</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">0</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="basisecp">
                  <module cmlx:templateRef="basisgroups">
                     <list cmlx:templateRef="group">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:string" dictRef="o:ecptype">ECP Def2-ECP</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">0</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="basisecp">
                  <module cmlx:templateRef="basisgroups">
                     <list cmlx:templateRef="group">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:string" dictRef="o:ecptype">ECP Def2-ECP</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">0</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="basisecp">
                  <module cmlx:templateRef="basisgroups">
                     <list cmlx:templateRef="group">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:string" dictRef="o:ecptype">ECP Def2-ECP</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">0</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="basisecp">
                  <module cmlx:templateRef="basisgroups">
                     <list cmlx:templateRef="group">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:string" dictRef="o:ecptype">ECP Def2-ECP</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">0</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="basisecp">
                  <module cmlx:templateRef="basisgroups">
                     <list cmlx:templateRef="group">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:string" dictRef="o:ecptype">ECP Def2-ECP</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">0</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="basisecp">
                  <module cmlx:templateRef="basisgroups">
                     <list cmlx:templateRef="group">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:string" dictRef="o:ecptype">ECP Def2-ECP</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">0</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="basisecp">
                  <module cmlx:templateRef="basisgroups">
                     <list cmlx:templateRef="group">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:string" dictRef="o:ecptype">ECP Def2-ECP</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">0</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="basisecp">
                  <module cmlx:templateRef="basisgroups">
                     <list cmlx:templateRef="group">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:string" dictRef="o:ecptype">ECP Def2-ECP</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">0</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="basisecp">
                  <module cmlx:templateRef="basisgroups">
                     <list cmlx:templateRef="group">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:string" dictRef="o:ecptype">ECP Def2-ECP</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">0</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="basisecp">
                  <module cmlx:templateRef="basisgroups">
                     <list cmlx:templateRef="group">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:string" dictRef="o:ecptype">ECP Def2-ECP</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">0</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="basisecp">
                  <module cmlx:templateRef="basisgroups">
                     <list cmlx:templateRef="group">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:string" dictRef="o:ecptype">ECP Def2-ECP</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">0</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="basisecp">
                  <module cmlx:templateRef="basisgroups">
                     <list cmlx:templateRef="group">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:string" dictRef="o:ecptype">ECP Def2-ECP</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">0</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="basisecp">
                  <module cmlx:templateRef="basisgroups">
                     <list cmlx:templateRef="group">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:string" dictRef="o:ecptype">ECP Def2-ECP</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">0</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="basisecp">
                  <module cmlx:templateRef="basisgroups">
                     <list cmlx:templateRef="group">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:string" dictRef="o:ecptype">ECP Def2-ECP</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">0</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="basisecp">
                  <module cmlx:templateRef="basisgroups">
                     <list cmlx:templateRef="group">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:string" dictRef="o:ecptype">ECP Def2-ECP</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">0</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="basisecp">
                  <module cmlx:templateRef="basisgroups">
                     <list cmlx:templateRef="group">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:string" dictRef="o:ecptype">ECP Def2-ECP</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">0</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="basisecp">
                  <module cmlx:templateRef="basisgroups">
                     <list cmlx:templateRef="group">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:string" dictRef="o:ecptype">ECP Def2-ECP</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">0</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="basisecp">
                  <module cmlx:templateRef="basisgroups">
                     <list cmlx:templateRef="group">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:string" dictRef="o:ecptype">ECP Def2-ECP</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">0</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="basisecp">
                  <module cmlx:templateRef="basisgroups">
                     <list cmlx:templateRef="group">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:string" dictRef="o:ecptype">ECP Def2-ECP</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">0</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="basisecp">
                  <module cmlx:templateRef="basisgroups">
                     <list cmlx:templateRef="group">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:string" dictRef="o:ecptype">ECP Def2-ECP</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">0</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="basisecp">
                  <module cmlx:templateRef="basisgroups">
                     <list cmlx:templateRef="group">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:string" dictRef="o:ecptype">ECP Def2-ECP</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">0</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="Ru"
                        id="a1"
                        x3="0.0000"
                        y3="0.000006"
                        z3="0.000009"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="0.0474"
                        y3="-1.961049"
                        z3="1.270406"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="0.0477"
                        y3="1.960858"
                        z3="-1.270604"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-1.91337"
                        y3="0.00004"
                        z3="0.000921"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.1222"
                        y3="0.000206"
                        z3="-0.002064"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.8222"
                        y3="-0.960617"
                        z3="0.619749"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.19981"
                        y3="-0.993348"
                        z3="0.637752"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.93503"
                        y3="-0.000397"
                        z3="-0.00158"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.20196"
                        y3="0.99075"
                        z3="-0.639429"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.82137"
                        y3="0.958802"
                        z3="-0.622131"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.23632"
                        y3="-1.703516"
                        z3="1.143035"/>
                  <atom elementType="H"
                        id="a12"
                        x3="4.69594"
                        y3="-1.801368"
                        z3="1.161545"/>
                  <atom elementType="C"
                        id="a13"
                        x3="6.42833"
                        y3="-0.009312"
                        z3="0.000455"/>
                  <atom elementType="H"
                        id="a14"
                        x3="4.69947"
                        y3="1.798696"
                        z3="-1.161548"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.237061"
                        y3="1.703032"
                        z3="-1.145515"/>
                  <atom elementType="H"
                        id="a16"
                        x3="6.834369"
                        y3="0.863237"
                        z3="-0.509737"/>
                  <atom elementType="H"
                        id="a17"
                        x3="6.815576"
                        y3="-0.021413"
                        z3="1.021419"/>
                  <atom elementType="H"
                        id="a18"
                        x3="6.810335"
                        y3="-0.903321"
                        z3="-0.497775"/>
                  <atom elementType="N"
                        id="a19"
                        x3="-0.193227"
                        y3="-1.087778"
                        z3="-1.77311"/>
                  <atom elementType="N"
                        id="a20"
                        x3="-0.189123"
                        y3="1.088417"
                        z3="1.773068"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.179125"
                        y3="2.03183"
                        z3="1.74523"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.200499"
                        y3="1.144466"
                        z3="1.867384"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.179268"
                        y3="0.593289"
                        z3="2.577262"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.204921"
                        y3="-1.144911"
                        z3="-1.863462"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.176429"
                        y3="-2.030664"
                        z3="-1.748193"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.171307"
                        y3="-0.590813"
                        z3="-2.577954"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
               </bondArray>
               <formula concise="C6H13Cl2FN3Ru">
                  <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">305.05870319999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="optsetup" dictRef="cc:userDefinedModule">
                  <list>
                     <scalar dataType="xsd:string" dictRef="x:restriction">D</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="4">5 4 0 1</array>
                     <scalar dataType="xsd:double" dictRef="x:parameter">0.0000</scalar>
                     <scalar dataType="xsd:double" dictRef="o:d2E_dq">0.002279</scalar>
                  </list>
               </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">824</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">inp.orca</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">UHF</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">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">129</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">632</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1258.6413864462 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">2.731e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.117 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">0.119 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.238 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">824</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">inp.orca</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">UHF</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">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">129</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">632</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1251.4291663112 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">2.762e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.118 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">0.104 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.223 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">824</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">inp.orca</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">UHF</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">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">129</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">632</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1250.6141496580 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">2.778e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.118 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">0.104 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.224 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">824</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">inp.orca</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">UHF</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">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">129</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">632</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1252.3773402394 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">2.793e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.118 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">0.104 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.224 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">824</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">inp.orca</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">UHF</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">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">129</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">632</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1251.3912655690 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">2.820e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.117 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">0.104 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.223 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">824</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">inp.orca</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">UHF</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">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">129</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">632</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1254.9931504619 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">2.838e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.118 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">0.104 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.223 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">824</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">inp.orca</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">UHF</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">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">129</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">632</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1253.9311402818 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">2.853e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.118 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">0.104 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.223 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">824</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">inp.orca</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">UHF</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">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">129</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">632</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1257.1161930312 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">2.832e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.118 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">0.104 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.224 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">824</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">inp.orca</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">UHF</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">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">129</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">632</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1255.9015487447 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">2.839e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.118 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">0.104 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.223 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">824</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">inp.orca</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">UHF</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">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">129</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">632</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1258.7299974257 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">2.796e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.117 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">0.104 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.223 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">824</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">inp.orca</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">UHF</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">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">129</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">632</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1257.4164848943 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">2.809e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.118 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">0.104 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.223 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">824</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">inp.orca</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">UHF</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">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">129</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">632</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1259.5885982901 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">2.782e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.117 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">0.104 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.223 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">824</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">inp.orca</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">UHF</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">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">129</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">632</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1258.0959617562 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">2.808e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.118 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">0.104 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.223 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">824</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">inp.orca</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">UHF</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">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">129</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">632</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1259.6150192663 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">2.789e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.118 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">0.104 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.224 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">824</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">inp.orca</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">UHF</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">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">129</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">632</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1258.3421780171 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">2.803e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.118 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">0.104 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.224 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">824</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">inp.orca</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">UHF</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">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">129</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">632</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1258.7681968277 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">2.764e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.118 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">0.104 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.224 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">824</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">inp.orca</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">UHF</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">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">129</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">632</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1257.6209489347 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">2.750e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.118 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">0.104 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.223 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">824</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">inp.orca</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">UHF</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">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">129</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">632</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1257.6229231505 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">2.662e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.118 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">0.104 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.224 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">824</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">inp.orca</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">UHF</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">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">129</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">632</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1256.5933945784 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">2.637e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.118 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">0.104 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.223 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">824</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">inp.orca</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">UHF</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">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">129</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">632</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1256.9770216785 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">2.539e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.118 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">0.104 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.224 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">824</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">inp.orca</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">UHF</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">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">129</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">632</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1256.2222128494 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">2.561e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.118 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">0.104 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.224 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">824</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">inp.orca</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">UHF</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">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">129</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">632</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1257.5750690415 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">2.640e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.118 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">0.104 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.224 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">824</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">inp.orca</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">UHF</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">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">129</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">632</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1256.9183034595 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">2.698e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.118 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">0.104 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.223 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">824</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">inp.orca</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">UHF</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">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">129</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">632</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1258.7133941783 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">2.760e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.117 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">0.104 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.223 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">824</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">inp.orca</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">UHF</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">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">129</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">632</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1258.1823624773 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">2.790e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.118 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">0.104 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.223 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">824</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">inp.orca</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">UHF</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">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">129</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">632</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1259.5533990699 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">2.784e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.118 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">0.104 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.223 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">824</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">inp.orca</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">UHF</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">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">129</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">632</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1259.2143315817 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">2.786e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.118 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">0.104 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.224 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">824</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">inp.orca</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">UHF</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">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">129</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">632</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1259.5079726103 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">2.788e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.117 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">0.104 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.224 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">824</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">inp.orca</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">UHF</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">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">129</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">632</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1258.9786582934 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">2.795e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.118 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">0.104 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.223 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">824</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">inp.orca</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">UHF</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">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">129</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">632</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1258.6518478233 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">2.809e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.145 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">0.130 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.277 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">824</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">inp.orca</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">UHF</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">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">129</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">632</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1258.1739351568 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">2.826e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.118 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">0.104 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.224 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">824</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">inp.orca</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">UHF</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">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">129</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">632</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1257.0030126609 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">2.834e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.118 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">0.104 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.223 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">824</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">inp.orca</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">UHF</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">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">129</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">632</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1256.5544153512 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">2.848e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.117 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">0.104 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.223 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">824</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">inp.orca</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">UHF</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">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">129</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">632</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1254.8029124542 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">2.844e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.117 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">0.104 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.224 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">824</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">inp.orca</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">UHF</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">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">129</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">632</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1254.3208646892 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">2.845e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.118 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">0.104 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.224 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">824</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">inp.orca</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">UHF</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">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">129</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">632</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1252.6868367560 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">2.815e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.118 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">0.104 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.223 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">824</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">inp.orca</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">UHF</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">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">129</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">632</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1252.0940838550 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">2.808e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.118 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">0.104 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.223 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">824</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">inp.orca</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">UHF</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">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">129</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">632</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1251.9071649881 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">2.785e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.118 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">0.104 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.224 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="Ru"
                                 id="a1"
                                 x3="0.0000"
                                 y3="0.0000"
                                 z3="-0.0000">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">44</scalar>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="0.0474"
                                 y3="-1.96082"
                                 z3="1.27076">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">17</scalar>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="0.0477"
                                 y3="1.96088"
                                 z3="-1.27057">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">17</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-1.91337"
                                 y3="0.0000"
                                 z3="0.00086">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.1222"
                                 y3="0.000233"
                                 z3="-0.002023">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.8222"
                                 y3="-0.960646"
                                 z3="0.619704">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.19981"
                                 y3="-0.993391"
                                 z3="0.637685">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.93503"
                                 y3="-0.000408"
                                 z3="-0.001597">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.20196"
                                 y3="0.99078"
                                 z3="-0.639383">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.82137"
                                 y3="0.958843"
                                 z3="-0.622068">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.23632"
                                 y3="-1.703578"
                                 z3="1.142943">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="4.69594"
                                 y3="-1.80145"
                                 z3="1.161417">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.42833"
                                 y3="-0.009336"
                                 z3="0.000416">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.69947"
                                 y3="1.798746"
                                 z3="-1.161472">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.23706"
                                 y3="1.703099"
                                 z3="-1.145414">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="6.83437"
                                 y3="0.863238"
                                 z3="-0.509732">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="6.81559"
                                 y3="-0.021499"
                                 z3="1.021374">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="6.81032"
                                 y3="-0.90332"
                                 z3="-0.49787">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a19"
                                 x3="-0.19316"
                                 y3="-1.08781"
                                 z3="-1.77311">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a20"
                                 x3="-0.18919"
                                 y3="1.08843"
                                 z3="1.77304">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.17904"
                                 y3="2.03185"
                                 z3="1.7452">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.20057"
                                 y3="1.14446"
                                 z3="1.86733">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.17919"
                                 y3="0.59332"
                                 z3="2.57725">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.20485"
                                 y3="-1.14496"
                                 z3="-1.86349">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.17651"
                                 y3="-2.03069"
                                 z3="-1.74817">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.17139"
                                 y3="-0.59085"
                                 z3="-2.57795">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                        </bondArray>
                        <formula concise="C6H13Cl2FN3Ru">
                           <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">305.05870319999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">2</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="5">UKS PBE0 def2-TZVPP TightSCF Opt</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">3413</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%pal nprocs 24</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">Print[ P_AtPopMO_L ] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">Print[ P_ReducedOrbPopMO_L] 1</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">geom</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">scan</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">D 1 0 4 5 = 0, 180, 19</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">eprnmr</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">#gtensor true printlevel 3</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nuclei = all H {aiso, adip, aorb}</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nuclei = all C {aiso, adip, aorb}</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nuclei = all N {aiso, adip, aorb}</scalar>
                     </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="Ru"
                              id="a1"
                              x3="-0.012956"
                              y3="-0.000378"
                              z3="-0.000624"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.041679"
                              y3="-1.962805"
                              z3="1.273334"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.040605"
                              y3="1.960806"
                              z3="-1.276457"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.92474"
                              y3="0.001609"
                              z3="0.002438"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.130494"
                              y3="-0.00178"
                              z3="-0.00474"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.843024"
                              y3="-0.960879"
                              z3="0.616178"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.221609"
                              y3="-0.99297"
                              z3="0.631992"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.959197"
                              y3="-0.000324"
                              z3="-0.001095"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.22364"
                              y3="0.990059"
                              z3="-0.633199"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.842148"
                              y3="0.957236"
                              z3="-0.620455"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.264575"
                              y3="-1.720007"
                              z3="1.119338"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.716257"
                              y3="-1.806022"
                              z3="1.149635"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.453118"
                              y3="-0.007997"
                              z3="0.002086"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.719635"
                              y3="1.804169"
                              z3="-1.147325"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.26532"
                              y3="1.717997"
                              z3="-1.123237"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.858847"
                              y3="0.867095"
                              z3="-0.504229"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.839724"
                              y3="-0.023549"
                              z3="1.023393"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.836514"
                              y3="-0.899815"
                              z3="-0.499288"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.210341"
                              y3="-1.094895"
                              z3="-1.76989"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.20066"
                              y3="1.095129"
                              z3="1.768997"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.173339"
                              y3="2.036061"
                              z3="1.736657"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.211901"
                              y3="1.156038"
                              z3="1.862448"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.164245"
                              y3="0.602624"
                              z3="2.576084"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.222182"
                              y3="-1.154849"
                              z3="-1.857486"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.163225"
                              y3="-2.036084"
                              z3="-1.74111"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.150216"
                              y3="-0.601348"
                              z3="-2.578313"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.012198"
                              y3="-0.000611"
                              z3="-0.001042"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.055428"
                              y3="-1.965592"
                              z3="1.271087"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.05469"
                              y3="1.962094"
                              z3="-1.276711"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.921967"
                              y3="0.002539"
                              z3="0.003824"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.135113"
                              y3="-0.003012"
                              z3="-0.006687"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.845922"
                              y3="-0.963532"
                              z3="0.612699"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.223978"
                              y3="-0.993735"
                              z3="0.632036"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.962567"
                              y3="-0.000049"
                              z3="-0.00041"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.226093"
                              y3="0.990808"
                              z3="-0.632822"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.845155"
                              y3="0.958653"
                              z3="-0.61879"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.264245"
                              y3="-1.729907"
                              z3="1.106002"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.716884"
                              y3="-1.807524"
                              z3="1.150352"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.456211"
                              y3="-0.006989"
                              z3="0.003533"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.720488"
                              y3="1.806215"
                              z3="-1.146615"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.26522"
                              y3="1.726276"
                              z3="-1.112391"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.861522"
                              y3="0.868563"
                              z3="-0.502244"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.842186"
                              y3="-0.022613"
                              z3="1.025039"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.840151"
                              y3="-0.898466"
                              z3="-0.49795"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.213246"
                              y3="-1.097945"
                              z3="-1.768669"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.199356"
                              y3="1.097928"
                              z3="1.767351"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.182477"
                              y3="2.035553"
                              z3="1.733913"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.210393"
                              y3="1.166507"
                              z3="1.856603"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.158005"
                              y3="0.604703"
                              z3="2.577309"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.225075"
                              y3="-1.164111"
                              z3="-1.850647"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.166841"
                              y3="-2.036383"
                              z3="-1.739204"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.139354"
                              y3="-0.604248"
                              z3="-2.580437"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.010602"
                              y3="-0.000792"
                              z3="-0.001324"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.061484"
                              y3="-1.969778"
                              z3="1.266912"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.060328"
                              y3="1.964919"
                              z3="-1.27476"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.918033"
                              y3="0.003595"
                              z3="0.004869"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.139011"
                              y3="-0.00386"
                              z3="-0.007807"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.847179"
                              y3="-0.966531"
                              z3="0.609371"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.225019"
                              y3="-0.994733"
                              z3="0.631827"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.963772"
                              y3="0.000258"
                              z3="0.000284"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.227093"
                              y3="0.991718"
                              z3="-0.632278"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.846388"
                              y3="0.960372"
                              z3="-0.617052"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.262634"
                              y3="-1.736023"
                              z3="1.095495"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.716807"
                              y3="-1.808412"
                              z3="1.151411"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.457142"
                              y3="-0.006016"
                              z3="0.004746"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.720441"
                              y3="1.807305"
                              z3="-1.146838"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.263552"
                              y3="1.730308"
                              z3="-1.104736"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.861984"
                              y3="0.870125"
                              z3="-0.500343"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.842668"
                              y3="-0.022041"
                              z3="1.02641"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.841537"
                              y3="-0.89704"
                              z3="-0.497157"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.215129"
                              y3="-1.100433"
                              z3="-1.767656"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.19789"
                              y3="1.100268"
                              z3="1.766181"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.192342"
                              y3="2.034327"
                              z3="1.732052"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.20875"
                              y3="1.177307"
                              z3="1.850015"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.150779"
                              y3="0.606113"
                              z3="2.579378"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.226929"
                              y3="-1.173608"
                              z3="-1.84334"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.172054"
                              y3="-2.035874"
                              z3="-1.73761"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.128804"
                              y3="-0.606352"
                              z3="-2.58292"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.009744"
                              y3="-0.000861"
                              z3="-0.001486"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.06102"
                              y3="-1.972842"
                              z3="1.263633"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.060075"
                              y3="1.96738"
                              z3="-1.272626"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.915698"
                              y3="0.003929"
                              z3="0.005365"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.140606"
                              y3="-0.004073"
                              z3="-0.008204"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.847319"
                              y3="-0.968349"
                              z3="0.607436"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.225272"
                              y3="-0.995885"
                              z3="0.630544"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.963651"
                              y3="0.000382"
                              z3="0.000583"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.227386"
                              y3="0.992829"
                              z3="-0.630935"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.846563"
                              y3="0.961742"
                              z3="-0.615917"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.261364"
                              y3="-1.738168"
                              z3="1.091107"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.716961"
                              y3="-1.809897"
                              z3="1.149707"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.457013"
                              y3="-0.005605"
                              z3="0.005354"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.720742"
                              y3="1.808774"
                              z3="-1.144926"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.262361"
                              y3="1.731619"
                              z3="-1.101809"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.861684"
                              y3="0.871411"
                              z3="-0.498335"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.842308"
                              y3="-0.023057"
                              z3="1.027087"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.841679"
                              y3="-0.895811"
                              z3="-0.497781"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.216197"
                              y3="-1.102259"
                              z3="-1.766804"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.197405"
                              y3="1.102029"
                              z3="1.765297"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.197248"
                              y3="2.034169"
                              z3="1.730301"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.208166"
                              y3="1.183708"
                              z3="1.845697"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.146406"
                              y3="0.607996"
                              z3="2.580637"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.227959"
                              y3="-1.179444"
                              z3="-1.838695"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.17485"
                              y3="-2.036033"
                              z3="-1.735784"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.122912"
                              y3="-0.608562"
                              z3="-2.584317"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.009429"
                              y3="-0.000916"
                              z3="-0.001606"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.059026"
                              y3="-1.975926"
                              z3="1.26017"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.057944"
                              y3="1.970106"
                              z3="-1.269906"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.914165"
                              y3="0.004106"
                              z3="0.00542"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.141364"
                              y3="-0.004121"
                              z3="-0.008248"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.847387"
                              y3="-0.969874"
                              z3="0.605792"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.225532"
                              y3="-0.997316"
                              z3="0.62847"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.963328"
                              y3="0.00045"
                              z3="0.000709"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.227607"
                              y3="0.994271"
                              z3="-0.628813"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.846595"
                              y3="0.963114"
                              z3="-0.614497"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.260695"
                              y3="-1.739397"
                              z3="1.088549"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.717606"
                              y3="-1.812213"
                              z3="1.145877"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.456825"
                              y3="-0.005401"
                              z3="0.005607"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.721367"
                              y3="1.811051"
                              z3="-1.141084"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.261622"
                              y3="1.732494"
                              z3="-1.099774"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.861419"
                              y3="0.872846"
                              z3="-0.495993"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.842044"
                              y3="-0.025192"
                              z3="1.027328"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.841656"
                              y3="-0.894387"
                              z3="-0.499551"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.217219"
                              y3="-1.10433"
                              z3="-1.765728"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.197641"
                              y3="1.104041"
                              z3="1.764232"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.199418"
                              y3="2.035092"
                              z3="1.727555"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.208368"
                              y3="1.188436"
                              z3="1.842092"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.143284"
                              y3="0.611292"
                              z3="2.581542"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.228975"
                              y3="-1.183725"
                              z3="-1.83511"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.175788"
                              y3="-2.037209"
                              z3="-1.732688"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.119293"
                              y3="-0.61217"
                              z3="-2.585216"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.009701"
                              y3="-0.000958"
                              z3="-0.001717"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.057631"
                              y3="-1.977737"
                              z3="1.257871"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.056667"
                              y3="1.971791"
                              z3="-1.267963"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.913993"
                              y3="0.004045"
                              z3="0.005379"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.141347"
                              y3="-0.004098"
                              z3="-0.008276"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.847538"
                              y3="-0.970592"
                              z3="0.604663"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.225747"
                              y3="-0.998304"
                              z3="0.62679"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.963293"
                              y3="0.000475"
                              z3="0.000712"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.22782"
                              y3="0.995319"
                              z3="-0.627147"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.846746"
                              y3="0.963911"
                              z3="-0.613379"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.260871"
                              y3="-1.740033"
                              z3="1.087376"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.718186"
                              y3="-1.814075"
                              z3="1.142462"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.456906"
                              y3="-0.005367"
                              z3="0.005713"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.721951"
                              y3="1.812979"
                              z3="-1.137641"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.261796"
                              y3="1.733269"
                              z3="-1.098503"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.861546"
                              y3="0.87386"
                              z3="-0.494136"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.842064"
                              y3="-0.027163"
                              z3="1.027414"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.84181"
                              y3="-0.893346"
                              z3="-0.50116"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.218027"
                              y3="-1.105816"
                              z3="-1.764916"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.198029"
                              y3="1.105462"
                              z3="1.763367"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.198285"
                              y3="2.03676"
                              z3="1.7246"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.208807"
                              y3="1.189324"
                              z3="1.841083"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.143543"
                              y3="0.61476"
                              z3="2.58161"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.229849"
                              y3="-1.184437"
                              z3="-1.834164"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.174035"
                              y3="-2.03902"
                              z3="-1.729522"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.119279"
                              y3="-0.615887"
                              z3="-2.585383"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.009724"
                              y3="-0.006414"
                              z3="-0.010212"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.056548"
                              y3="-1.844466"
                              z3="1.467136"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.056441"
                              y3="1.982137"
                              z3="-1.251848"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.914151"
                              y3="-0.017313"
                              z3="-0.028107"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.141454"
                              y3="0.011475"
                              z3="0.016099"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.847465"
                              y3="-0.987782"
                              z3="0.577457"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.225707"
                              y3="-1.022671"
                              z3="0.588321"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.963213"
                              y3="-0.004404"
                              z3="-0.006839"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.227756"
                              y3="1.013766"
                              z3="-0.597885"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.846635"
                              y3="0.988392"
                              z3="-0.574882"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.260747"
                              y3="-1.775759"
                              z3="1.030559"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.71823"
                              y3="-1.861302"
                              z3="1.067749"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.456837"
                              y3="-0.017293"
                              z3="-0.0130"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.721959"
                              y3="1.843444"
                              z3="-1.089061"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.261605"
                              y3="1.772037"
                              z3="-1.037252"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.861856"
                              y3="0.877075"
                              z3="-0.485908"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.849392"
                              y3="-0.07562"
                              z3="1.005132"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.833931"
                              y3="-0.889801"
                              z3="-0.552906"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.185682"
                              y3="-1.126355"
                              z3="-1.767785"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.230444"
                              y3="1.111777"
                              z3="1.744036"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.157314"
                              y3="2.046621"
                              z3="1.702957"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.242989"
                              y3="1.186435"
                              z3="1.808702"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.105846"
                              y3="0.630693"
                              z3="2.570251"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.195983"
                              y3="-1.212656"
                              z3="-1.850524"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.212478"
                              y3="-2.056517"
                              z3="-1.719724"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.159596"
                              y3="-0.640377"
                              z3="-2.587335"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.009595"
                              y3="-0.002483"
                              z3="-0.004747"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.040543"
                              y3="-1.855948"
                              z3="1.449655"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.064696"
                              y3="1.947048"
                              z3="-1.305437"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.913915"
                              y3="-0.023404"
                              z3="-0.016137"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.140767"
                              y3="0.004834"
                              z3="-0.000271"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.844869"
                              y3="-1.004732"
                              z3="0.542073"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.222886"
                              y3="-1.040697"
                              z3="0.55466"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.962188"
                              y3="-0.005371"
                              z3="-0.007205"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.228639"
                              y3="1.03161"
                              z3="-0.56564"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.847531"
                              y3="1.005567"
                              z3="-0.547166"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.256877"
                              y3="-1.799484"
                              z3="0.980687"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.713823"
                              y3="-1.890977"
                              z3="1.012806"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.455778"
                              y3="-0.016535"
                              z3="-0.006757"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.724333"
                              y3="1.878661"
                              z3="-1.023976"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.264097"
                              y3="1.807406"
                              z3="-0.978621"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.862049"
                              y3="0.892746"
                              z3="-0.44812"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.843375"
                              y3="-0.107591"
                              z3="1.010203"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.836302"
                              y3="-0.870122"
                              z3="-0.572619"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.19329"
                              y3="-1.149425"
                              z3="-1.745866"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.221646"
                              y3="1.144375"
                              z3="1.730654"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.161231"
                              y3="2.080461"
                              z3="1.671249"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.233759"
                              y3="1.214988"
                              z3="1.802287"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.123275"
                              y3="0.674895"
                              z3="2.560147"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.203915"
                              y3="-1.236308"
                              z3="-1.823623"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.204525"
                              y3="-2.078872"
                              z3="-1.689556"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.148873"
                              y3="-0.675522"
                              z3="-2.573553"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.009001"
                              y3="0.003527"
                              z3="0.00521"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.04112"
                              y3="-1.882202"
                              z3="1.407075"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.050312"
                              y3="1.891814"
                              z3="-1.380449"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.913449"
                              y3="-0.009838"
                              z3="-0.003577"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.138947"
                              y3="-0.004386"
                              z3="-0.010234"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.843852"
                              y3="-1.030191"
                              z3="0.497548"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.221983"
                              y3="-1.062856"
                              z3="0.51174"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.959944"
                              y3="-0.003306"
                              z3="-0.00437"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.225074"
                              y3="1.055624"
                              z3="-0.517009"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.844267"
                              y3="1.024632"
                              z3="-0.502756"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.257574"
                              y3="-1.839743"
                              z3="0.909575"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.714443"
                              y3="-1.92904"
                              z3="0.936685"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.453545"
                              y3="-0.011323"
                              z3="-0.002721"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.719597"
                              y3="1.923636"
                              z3="-0.935513"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.259558"
                              y3="1.841541"
                              z3="-0.903745"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.85858"
                              y3="0.917984"
                              z3="-0.40117"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.839779"
                              y3="-0.148445"
                              z3="1.009342"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.836771"
                              y3="-0.836929"
                              z3="-0.606608"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.200479"
                              y3="-1.181595"
                              z3="-1.711283"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.211043"
                              y3="1.189664"
                              z3="1.713087"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.171861"
                              y3="2.12369"
                              z3="1.632393"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.222716"
                              y3="1.262234"
                              z3="1.789667"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.138678"
                              y3="0.733435"
                              z3="2.54777"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.211537"
                              y3="-1.265456"
                              z3="-1.785281"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.193042"
                              y3="-2.112343"
                              z3="-1.641589"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.142222"
                              y3="-0.72501"
                              z3="-2.548657"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.008807"
                              y3="0.002792"
                              z3="0.004298"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.041013"
                              y3="-1.891285"
                              z3="1.38991"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.047016"
                              y3="1.879926"
                              z3="-1.395597"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.913479"
                              y3="-0.000657"
                              z3="0.006388"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.138144"
                              y3="-0.005975"
                              z3="-0.013641"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.843551"
                              y3="-1.035765"
                              z3="0.485315"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.221634"
                              y3="-1.066621"
                              z3="0.50256"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.959271"
                              y3="-0.001021"
                              z3="-0.001403"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.223992"
                              y3="1.06222"
                              z3="-0.505144"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.843131"
                              y3="1.028915"
                              z3="-0.494902"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.257526"
                              y3="-1.850635"
                              z3="0.887763"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.714436"
                              y3="-1.936294"
                              z3="0.920303"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.45287"
                              y3="-0.007852"
                              z3="0.002743"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.718314"
                              y3="1.935009"
                              z3="-0.913968"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.258651"
                              y3="1.847359"
                              z3="-0.892621"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.85789"
                              y3="0.926421"
                              z3="-0.384116"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.837549"
                              y3="-0.156794"
                              z3="1.013907"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.83774"
                              y3="-0.826064"
                              z3="-0.610296"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.207856"
                              y3="-1.191859"
                              z3="-1.704013"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.202367"
                              y3="1.198383"
                              z3="1.706663"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.183546"
                              y3="2.130813"
                              z3="1.6214"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.213572"
                              y3="1.275041"
                              z3="1.786151"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.148827"
                              y3="0.745536"
                              z3="2.542415"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.21932"
                              y3="-1.273997"
                              z3="-1.773958"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.183535"
                              y3="-2.123239"
                              z3="-1.630601"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.132884"
                              y3="-0.739237"
                              z3="-2.544426"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.008546"
                              y3="-0.000379"
                              z3="0.00014"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.042968"
                              y3="-1.899696"
                              z3="1.373082"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.043209"
                              y3="1.872686"
                              z3="-1.404654"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.913382"
                              y3="0.011349"
                              z3="0.017532"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.137318"
                              y3="-0.008899"
                              z3="-0.019158"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.843741"
                              y3="-1.041201"
                              z3="0.473346"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.221759"
                              y3="-1.069026"
                              z3="0.495596"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.958669"
                              y3="0.002431"
                              z3="0.003143"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.222544"
                              y3="1.068278"
                              z3="-0.494477"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.841694"
                              y3="1.031328"
                              z3="-0.490391"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.258395"
                              y3="-1.86152"
                              z3="0.865746"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.715084"
                              y3="-1.941209"
                              z3="0.907692"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.452238"
                              y3="-0.002139"
                              z3="0.011254"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.716293"
                              y3="1.945558"
                              z3="-0.894373"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.257242"
                              y3="1.850577"
                              z3="-0.88636"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.856934"
                              y3="0.937149"
                              z3="-0.363773"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.834681"
                              y3="-0.162604"
                              z3="1.021601"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.83967"
                              y3="-0.812657"
                              z3="-0.610508"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.220195"
                              y3="-1.203072"
                              z3="-1.699099"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.188588"
                              y3="1.203927"
                              z3="1.698787"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.203411"
                              y3="2.133577"
                              z3="1.609808"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.198968"
                              y3="1.288294"
                              z3="1.781372"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.162957"
                              y3="0.754363"
                              z3="2.536161"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.232286"
                              y3="-1.282175"
                              z3="-1.763299"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.1679"
                              y3="-2.135419"
                              z3="-1.621276"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.117672"
                              y3="-0.754398"
                              z3="-2.542762"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.008508"
                              y3="-0.002379"
                              z3="-0.002895"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.042594"
                              y3="-1.901861"
                              z3="1.367894"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.043715"
                              y3="1.873884"
                              z3="-1.403588"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.913508"
                              y3="0.013852"
                              z3="0.020611"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.137007"
                              y3="-0.010076"
                              z3="-0.022436"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.84373"
                              y3="-1.042636"
                              z3="0.469245"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.221714"
                              y3="-1.069089"
                              z3="0.494502"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.958526"
                              y3="0.004009"
                              z3="0.005469"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.222201"
                              y3="1.070044"
                              z3="-0.491487"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.841369"
                              y3="1.031662"
                              z3="-0.490432"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.258562"
                              y3="-1.864612"
                              z3="0.858385"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.715021"
                              y3="-1.941713"
                              z3="0.905695"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.452099"
                              y3="0.000285"
                              z3="0.015404"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.715825"
                              y3="1.948489"
                              z3="-0.88899"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.257061"
                              y3="1.850962"
                              z3="-0.886536"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.85678"
                              y3="0.941507"
                              z3="-0.354783"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.833657"
                              y3="-0.164982"
                              z3="1.025291"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.840438"
                              y3="-0.807053"
                              z3="-0.609972"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.226445"
                              y3="-1.207081"
                              z3="-1.698464"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.181797"
                              y3="1.204514"
                              z3="1.695528"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.213184"
                              y3="2.132871"
                              z3="1.605422"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.191773"
                              y3="1.292737"
                              z3="1.779014"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.169261"
                              y3="0.756606"
                              z3="2.534049"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.238775"
                              y3="-1.28525"
                              z3="-1.760152"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.160704"
                              y3="-2.139578"
                              z3="-1.618178"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.110036"
                              y3="-0.759991"
                              z3="-2.543466"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.008584"
                              y3="-0.004053"
                              z3="-0.005512"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.042487"
                              y3="-1.903095"
                              z3="1.364739"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.044495"
                              y3="1.877906"
                              z3="-1.399061"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.91392"
                              y3="0.013394"
                              z3="0.0198"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.136796"
                              y3="-0.011086"
                              z3="-0.024838"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.843778"
                              y3="-1.043537"
                              z3="0.466873"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.221749"
                              y3="-1.068867"
                              z3="0.494467"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.958503"
                              y3="0.00511"
                              z3="0.007204"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.221988"
                              y3="1.070767"
                              z3="-0.490072"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.841193"
                              y3="1.031345"
                              z3="-0.491076"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.258878"
                              y3="-1.866408"
                              z3="0.854321"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.715012"
                              y3="-1.941478"
                              z3="0.905665"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.452084"
                              y3="0.002099"
                              z3="0.01827"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.715447"
                              y3="1.949736"
                              z3="-0.88662"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.256861"
                              y3="1.850536"
                              z3="-0.88753"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.856654"
                              y3="0.945289"
                              z3="-0.346976"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.833316"
                              y3="-0.168365"
                              z3="1.027353"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.84089"
                              y3="-0.80181"
                              z3="-0.611239"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.23125"
                              y3="-1.209599"
                              z3="-1.698262"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.176607"
                              y3="1.204544"
                              z3="1.693305"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.220402"
                              y3="2.131996"
                              z3="1.602018"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.186308"
                              y3="1.295694"
                              z3="1.77687"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.173472"
                              y3="0.758693"
                              z3="2.533391"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.243711"
                              y3="-1.286947"
                              z3="-1.759009"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.155115"
                              y3="-2.142108"
                              z3="-1.614664"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.105282"
                              y3="-0.764637"
                              z3="-2.544288"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.008656"
                              y3="-0.004459"
                              z3="-0.006272"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.042235"
                              y3="-1.903881"
                              z3="1.363258"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.045185"
                              y3="1.880879"
                              z3="-1.395724"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.914264"
                              y3="0.011156"
                              z3="0.017052"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.136759"
                              y3="-0.011254"
                              z3="-0.025234"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.843767"
                              y3="-1.043813"
                              z3="0.466254"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.221729"
                              y3="-1.068933"
                              z3="0.494302"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.958528"
                              y3="0.005292"
                              z3="0.007592"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.221994"
                              y3="1.070874"
                              z3="-0.489653"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.841215"
                              y3="1.031296"
                              z3="-0.49096"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.258988"
                              y3="-1.866854"
                              z3="0.853456"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.714925"
                              y3="-1.941565"
                              z3="0.905488"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.452099"
                              y3="0.002455"
                              z3="0.018808"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.715389"
                              y3="1.949994"
                              z3="-0.885932"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.256801"
                              y3="1.850582"
                              z3="-0.887168"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.856585"
                              y3="0.947326"
                              z3="-0.34214"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.833484"
                              y3="-0.17277"
                              z3="1.026973"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.840856"
                              y3="-0.798415"
                              z3="-0.614607"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.232576"
                              y3="-1.210416"
                              z3="-1.697728"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.175129"
                              y3="1.205122"
                              z3="1.692576"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.221364"
                              y3="2.132655"
                              z3="1.599648"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.184823"
                              y3="1.296339"
                              z3="1.776213"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.174985"
                              y3="0.761335"
                              z3="2.533741"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.245053"
                              y3="-1.286905"
                              z3="-1.759379"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.152923"
                              y3="-2.143027"
                              z3="-1.611094"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.105591"
                              y3="-0.767892"
                              z3="-2.544342"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.008685"
                              y3="-0.004329"
                              z3="-0.006129"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.042286"
                              y3="-1.904998"
                              z3="1.361942"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.045275"
                              y3="1.882891"
                              z3="-1.393448"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.914459"
                              y3="0.008777"
                              z3="0.01373"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.136811"
                              y3="-0.011036"
                              z3="-0.024358"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.843785"
                              y3="-1.043893"
                              z3="0.466498"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.221745"
                              y3="-1.069197"
                              z3="0.493967"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.958549"
                              y3="0.005111"
                              z3="0.007418"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.222009"
                              y3="1.07089"
                              z3="-0.489337"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.841237"
                              y3="1.031505"
                              z3="-0.490056"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.259095"
                              y3="-1.866871"
                              z3="0.853957"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.714942"
                              y3="-1.941948"
                              z3="0.904881"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.4521"
                              y3="0.002202"
                              z3="0.018179"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.715331"
                              y3="1.950115"
                              z3="-0.885465"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.256648"
                              y3="1.851007"
                              z3="-0.88559"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.856456"
                              y3="0.949137"
                              z3="-0.337461"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.833938"
                              y3="-0.179018"
                              z3="1.025081"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.840542"
                              y3="-0.794878"
                              z3="-0.620216"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.232344"
                              y3="-1.210727"
                              z3="-1.696915"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.175313"
                              y3="1.206198"
                              z3="1.692307"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.21874"
                              y3="2.134499"
                              z3="1.596684"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.185127"
                              y3="1.295483"
                              z3="1.776698"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.176251"
                              y3="0.765092"
                              z3="2.534236"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.244831"
                              y3="-1.285259"
                              z3="-1.760771"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.151103"
                              y3="-2.143886"
                              z3="-1.60667"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.1091"
                              y3="-0.771744"
                              z3="-2.544035"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.008676"
                              y3="-0.004073"
                              z3="-0.005711"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.042375"
                              y3="-1.906255"
                              z3="1.360774"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.045113"
                              y3="1.88374"
                              z3="-1.39248"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.914454"
                              y3="0.007311"
                              z3="0.011575"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.136904"
                              y3="-0.010617"
                              z3="-0.023018"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.843821"
                              y3="-1.043791"
                              z3="0.467152"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.221788"
                              y3="-1.069405"
                              z3="0.493764"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.958566"
                              y3="0.004893"
                              z3="0.007187"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.222036"
                              y3="1.071007"
                              z3="-0.488919"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.84126"
                              y3="1.03193"
                              z3="-0.488836"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.25914"
                              y3="-1.866637"
                              z3="0.854953"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.715026"
                              y3="-1.942302"
                              z3="0.904329"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.452105"
                              y3="0.001728"
                              z3="0.017201"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.715317"
                              y3="1.950321"
                              z3="-0.884894"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.256529"
                              y3="1.851666"
                              z3="-0.883644"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.856355"
                              y3="0.950915"
                              z3="-0.332522"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.834493"
                              y3="-0.186194"
                              z3="1.022645"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.840109"
                              y3="-0.791129"
                              z3="-0.626736"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.231599"
                              y3="-1.210922"
                              z3="-1.696279"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.176124"
                              y3="1.207256"
                              z3="1.692065"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.214203"
                              y3="2.136767"
                              z3="1.592967"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.186079"
                              y3="1.293222"
                              z3="1.778297"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.178531"
                              y3="0.769226"
                              z3="2.534239"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.244146"
                              y3="-1.282227"
                              z3="-1.762843"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.148421"
                              y3="-2.14517"
                              z3="-1.602284"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.114022"
                              y3="-0.776137"
                              z3="-2.543851"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.008653"
                              y3="-0.003865"
                              z3="-0.005292"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.042581"
                              y3="-1.908047"
                              z3="1.359283"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.044766"
                              y3="1.88434"
                              z3="-1.391721"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.9143"
                              y3="0.006324"
                              z3="0.009912"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.137056"
                              y3="-0.010027"
                              z3="-0.021131"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.843923"
                              y3="-1.043527"
                              z3="0.468279"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.221913"
                              y3="-1.069469"
                              z3="0.493916"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.958612"
                              y3="0.004765"
                              z3="0.007174"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.222075"
                              y3="1.071302"
                              z3="-0.488145"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.841297"
                              y3="1.032576"
                              z3="-0.487126"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.259207"
                              y3="-1.866197"
                              z3="0.856463"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.715244"
                              y3="-1.942487"
                              z3="0.90413"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.452151"
                              y3="0.00113"
                              z3="0.015916"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.715313"
                              y3="1.950722"
                              z3="-0.883935"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.256415"
                              y3="1.852571"
                              z3="-0.881121"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.856275"
                              y3="0.954012"
                              z3="-0.323796"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.83544"
                              y3="-0.198091"
                              z3="1.018807"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.839393"
                              y3="-0.78454"
                              z3="-0.637293"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.230724"
                              y3="-1.211339"
                              z3="-1.695774"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.177214"
                              y3="1.208462"
                              z3="1.691453"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.206487"
                              y3="2.140084"
                              z3="1.58633"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.187311"
                              y3="1.288377"
                              z3="1.781775"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.183883"
                              y3="0.775685"
                              z3="2.533506"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.243421"
                              y3="-1.276147"
                              z3="-1.766716"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.142342"
                              y3="-2.147853"
                              z3="-1.595787"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.122007"
                              y3="-0.783639"
                              z3="-2.543975"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.008628"
                              y3="-0.003882"
                              z3="-0.005244"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.042787"
                              y3="-1.909639"
                              z3="1.35806"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.044473"
                              y3="1.884785"
                              z3="-1.391054"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.914044"
                              y3="0.006251"
                              z3="0.009491"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.13722"
                              y3="-0.009523"
                              z3="-0.019563"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.844066"
                              y3="-1.043162"
                              z3="0.469456"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.22209"
                              y3="-1.06922"
                              z3="0.49467"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.958698"
                              y3="0.004912"
                              z3="0.007698"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.222139"
                              y3="1.07173"
                              z3="-0.487133"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.841371"
                              y3="1.033184"
                              z3="-0.485622"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.259261"
                              y3="-1.865718"
                              z3="0.857796"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.715515"
                              y3="-1.942224"
                              z3="0.904815"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.452252"
                              y3="0.000694"
                              z3="0.014919"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.715362"
                              y3="1.95123"
                              z3="-0.882765"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.256425"
                              y3="1.853324"
                              z3="-0.879169"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.856292"
                              y3="0.958208"
                              z3="-0.311667"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.836682"
                              y3="-0.213268"
                              z3="1.014279"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.838457"
                              y3="-0.77544"
                              z3="-0.650286"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.230236"
                              y3="-1.212073"
                              z3="-1.695672"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.178031"
                              y3="1.209323"
                              z3="1.690425"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.197154"
                              y3="2.143562"
                              z3="1.577697"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.188153"
                              y3="1.281401"
                              z3="1.786729"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.19217"
                              y3="0.78342"
                              z3="2.531926"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.243116"
                              y3="-1.267806"
                              z3="-1.771868"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.133027"
                              y3="-2.151711"
                              z3="-1.588302"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.131347"
                              y3="-0.793237"
                              z3="-2.544485"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.00861"
                              y3="-0.004111"
                              z3="-0.005676"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.042887"
                              y3="-1.910113"
                              z3="1.357683"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.044408"
                              y3="1.884974"
                              z3="-1.390695"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.913836"
                              y3="0.007096"
                              z3="0.010459"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.137306"
                              y3="-0.009479"
                              z3="-0.019423"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.844161"
                              y3="-1.043026"
                              z3="0.469736"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.22221"
                              y3="-1.068839"
                              z3="0.495547"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.958781"
                              y3="0.005319"
                              z3="0.008658"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.222204"
                              y3="1.072122"
                              z3="-0.486249"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.841463"
                              y3="1.033402"
                              z3="-0.485163"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.259265"
                              y3="-1.865665"
                              z3="0.857756"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.715656"
                              y3="-1.941694"
                              z3="0.905975"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.45235"
                              y3="0.000754"
                              z3="0.014947"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.715454"
                              y3="1.951735"
                              z3="-0.88161"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.256587"
                              y3="1.853538"
                              z3="-0.878825"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.856366"
                              y3="0.962331"
                              z3="-0.299558"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.837668"
                              y3="-0.226618"
                              z3="1.010937"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.837713"
                              y3="-0.76649"
                              z3="-0.661056"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.230553"
                              y3="-1.213062"
                              z3="-1.695819"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.177968"
                              y3="1.209603"
                              z3="1.6893"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.190129"
                              y3="2.145944"
                              z3="1.570321"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.187967"
                              y3="1.275146"
                              z3="1.791173"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.200484"
                              y3="0.789772"
                              z3="2.53012"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.243561"
                              y3="-1.260729"
                              z3="-1.776042"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.12394"
                              y3="-2.155387"
                              z3="-1.582365"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.138114"
                              y3="-0.801402"
                              z3="-2.545001"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.008602"
                              y3="-0.004256"
                              z3="-0.006136"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.042843"
                              y3="-1.909328"
                              z3="1.358271"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.044518"
                              y3="1.884929"
                              z3="-1.390704"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.913785"
                              y3="0.008006"
                              z3="0.011716"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.137287"
                              y3="-0.009761"
                              z3="-0.020402"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.844131"
                              y3="-1.043112"
                              z3="0.46922"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.222182"
                              y3="-1.068573"
                              z3="0.496078"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.95881"
                              y3="0.005662"
                              z3="0.009445"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.222258"
                              y3="1.072223"
                              z3="-0.486011"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.841545"
                              y3="1.033194"
                              z3="-0.485797"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.259179"
                              y3="-1.86591"
                              z3="0.856787"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.715554"
                              y3="-1.94124"
                              z3="0.906975"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.452382"
                              y3="0.001063"
                              z3="0.015648"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.715574"
                              y3="1.951887"
                              z3="-0.881182"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.25682"
                              y3="1.853207"
                              z3="-0.879972"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.85641"
                              y3="0.964887"
                              z3="-0.291917"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.838078"
                              y3="-0.23392"
                              z3="1.009674"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.83737"
                              y3="-0.761011"
                              z3="-0.66644"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.231045"
                              y3="-1.213766"
                              z3="-1.695909"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.177536"
                              y3="1.209453"
                              z3="1.68872"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.187367"
                              y3="2.146759"
                              z3="1.567152"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.187427"
                              y3="1.271991"
                              z3="1.79335"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.204997"
                              y3="0.792616"
                              z3="2.529176"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.244109"
                              y3="-1.257791"
                              z3="-1.77767"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.119501"
                              y3="-2.157252"
                              z3="-1.579836"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.14048"
                              y3="-0.804836"
                              z3="-2.545109"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.008607"
                              y3="-0.0105"
                              z3="-0.013691"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.047446"
                              y3="-1.765098"
                              z3="1.560702"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.036515"
                              y3="1.896163"
                              z3="-1.374618"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.914133"
                              y3="-0.010862"
                              z3="-0.023757"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.137555"
                              y3="0.001054"
                              z3="0.006696"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.844148"
                              y3="-1.058431"
                              z3="0.441071"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.222327"
                              y3="-1.089551"
                              z3="0.455651"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.958606"
                              y3="0.000077"
                              z3="0.002002"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.221879"
                              y3="1.08509"
                              z3="-0.453931"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.841031"
                              y3="1.051023"
                              z3="-0.443694"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.259293"
                              y3="-1.89615"
                              z3="0.797108"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.716166"
                              y3="-1.98026"
                              z3="0.827669"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.452213"
                              y3="-0.009918"
                              z3="-0.004051"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.715226"
                              y3="1.974021"
                              z3="-0.828436"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.255862"
                              y3="1.882432"
                              z3="-0.813503"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.857095"
                              y3="0.962949"
                              z3="-0.282155"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.845146"
                              y3="-0.2800"
                              z3="0.97887"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.829029"
                              y3="-0.750163"
                              z3="-0.71514"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.198319"
                              y3="-1.234296"
                              z3="-1.697547"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.210475"
                              y3="1.21491"
                              z3="1.669503"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.148629"
                              y3="2.154188"
                              z3="1.545728"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.222301"
                              y3="1.270208"
                              z3="1.75979"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.163842"
                              y3="0.807591"
                              z3="2.518419"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.209878"
                              y3="-1.284462"
                              z3="-1.794647"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.155561"
                              y3="-2.174977"
                              z3="-1.568748"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.184126"
                              y3="-0.829917"
                              z3="-2.544161"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.007012"
                              y3="-0.003648"
                              z3="-0.010281"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.00429"
                              y3="-1.770362"
                              z3="1.545417"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.05994"
                              y3="1.860649"
                              z3="-1.4275"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.912156"
                              y3="-0.028684"
                              z3="-0.004088"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.136276"
                              y3="0.00325"
                              z3="-0.015705"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.83676"
                              y3="-1.065315"
                              z3="0.401439"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.21447"
                              y3="-1.102178"
                              z3="0.41934"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.955652"
                              y3="-0.001941"
                              z3="0.001472"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.224418"
                              y3="1.099381"
                              z3="-0.421327"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.843418"
                              y3="1.069074"
                              z3="-0.418671"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.247141"
                              y3="-1.905828"
                              z3="0.742381"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.703823"
                              y3="-2.002865"
                              z3="0.770224"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.449163"
                              y3="-0.014422"
                              z3="0.005319"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.722121"
                              y3="1.999873"
                              z3="-0.759884"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.262016"
                              y3="1.91608"
                              z3="-0.756334"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.857383"
                              y3="0.965995"
                              z3="-0.237446"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.834802"
                              y3="-0.317389"
                              z3="0.980803"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.829571"
                              y3="-0.73082"
                              z3="-0.727024"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.202687"
                              y3="-1.255266"
                              z3="-1.675024"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.202274"
                              y3="1.245919"
                              z3="1.654056"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.144452"
                              y3="2.187458"
                              z3="1.512512"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.213302"
                              y3="1.290269"
                              z3="1.755771"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.186256"
                              y3="0.851559"
                              z3="2.502895"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.214556"
                              y3="-1.315321"
                              z3="-1.762116"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.160474"
                              y3="-2.191168"
                              z3="-1.540538"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.16808"
                              y3="-0.859181"
                              z3="-2.53056"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.004074"
                              y3="0.003515"
                              z3="-0.000443"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.008995"
                              y3="-1.788287"
                              z3="1.515915"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.035235"
                              y3="1.808592"
                              z3="-1.489404"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.909196"
                              y3="-0.016251"
                              z3="0.005608"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.13293"
                              y3="-0.00345"
                              z3="-0.027402"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.832291"
                              y3="-1.082372"
                              z3="0.360815"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.210173"
                              y3="-1.117311"
                              z3="0.37976"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.949853"
                              y3="-0.001224"
                              z3="0.00323"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.21814"
                              y3="1.113463"
                              z3="-0.380796"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.837525"
                              y3="1.079324"
                              z3="-0.383357"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.243786"
                              y3="-1.931808"
                              z3="0.678338"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.700971"
                              y3="-2.027974"
                              z3="0.700357"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.443365"
                              y3="-0.01029"
                              z3="0.009886"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.715152"
                              y3="2.026992"
                              z3="-0.683121"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.253789"
                              y3="1.935698"
                              z3="-0.693963"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.849616"
                              y3="0.979648"
                              z3="-0.193673"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.827665"
                              y3="-0.349761"
                              z3="0.973414"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.82723"
                              y3="-0.696221"
                              z3="-0.748949"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.204643"
                              y3="-1.279305"
                              z3="-1.643203"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.192694"
                              y3="1.283268"
                              z3="1.638737"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.152479"
                              y3="2.222592"
                              z3="1.481814"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.203339"
                              y3="1.327456"
                              z3="1.744527"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.199502"
                              y3="0.897998"
                              z3="2.490058"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.216616"
                              y3="-1.3407"
                              z3="-1.726661"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.159122"
                              y3="-2.213972"
                              z3="-1.500969"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.163271"
                              y3="-0.894502"
                              z3="-2.505388"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.003317"
                              y3="0.002664"
                              z3="0.000805"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.002497"
                              y3="-1.799403"
                              z3="1.499068"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.017264"
                              y3="1.78232"
                              z3="-1.516864"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.908773"
                              y3="0.002493"
                              z3="0.014275"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.131027"
                              y3="-0.009562"
                              z3="-0.031883"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.832965"
                              y3="-1.091266"
                              z3="0.344089"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.2110"
                              y3="-1.121917"
                              z3="0.36573"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.947871"
                              y3="0.001714"
                              z3="0.006724"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.213764"
                              y3="1.119785"
                              z3="-0.363302"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.833282"
                              y3="1.080521"
                              z3="-0.37114"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.246872"
                              y3="-1.947315"
                              z3="0.648345"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.704437"
                              y3="-2.035605"
                              z3="0.674157"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.441427"
                              y3="-0.00325"
                              z3="0.01569"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.708919"
                              y3="2.039296"
                              z3="-0.650404"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.247979"
                              y3="1.937833"
                              z3="-0.675076"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.845139"
                              y3="0.991261"
                              z3="-0.170507"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.825396"
                              y3="-0.358102"
                              z3="0.974002"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.82844"
                              y3="-0.674954"
                              z3="-0.754434"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.214001"
                              y3="-1.291534"
                              z3="-1.6314"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.180585"
                              y3="1.295606"
                              z3="1.630642"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.172787"
                              y3="2.231198"
                              z3="1.470363"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.190847"
                              y3="1.349071"
                              z3="1.737068"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.209028"
                              y3="0.91095"
                              z3="2.483383"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.226488"
                              y3="-1.349081"
                              z3="-1.711062"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.14645"
                              y3="-2.227228"
                              z3="-1.486909"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.152053"
                              y3="-0.910374"
                              z3="-2.49623"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.002987"
                              y3="-0.00092"
                              z3="-0.00199"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.003539"
                              y3="-1.806659"
                              z3="1.487898"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.007519"
                              y3="1.767716"
                              z3="-1.531826"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.908655"
                              y3="0.016909"
                              z3="0.02261"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.129899"
                              y3="-0.013932"
                              z3="-0.035032"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.83437"
                              y3="-1.095722"
                              z3="0.336096"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.212387"
                              y3="-1.122562"
                              z3="0.361893"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.947001"
                              y3="0.005024"
                              z3="0.011071"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.210736"
                              y3="1.123495"
                              z3="-0.354421"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.830411"
                              y3="1.080119"
                              z3="-0.366986"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.250058"
                              y3="-1.955948"
                              z3="0.632489"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.707734"
                              y3="-2.036841"
                              z3="0.665904"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.44056"
                              y3="0.003129"
                              z3="0.021847"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.704321"
                              y3="2.045954"
                              z3="-0.634849"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.244241"
                              y3="1.936666"
                              z3="-0.670908"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.842392"
                              y3="1.000219"
                              z3="-0.154815"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.824428"
                              y3="-0.360118"
                              z3="0.977155"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.829643"
                              y3="-0.660443"
                              z3="-0.754446"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.225367"
                              y3="-1.299152"
                              z3="-1.627701"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.167741"
                              y3="1.298703"
                              z3="1.625034"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.196655"
                              y3="2.230359"
                              z3="1.466291"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.177459"
                              y3="1.364129"
                              z3="1.730476"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.216952"
                              y3="0.911796"
                              z3="2.47904"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.238429"
                              y3="-1.353252"
                              z3="-1.702453"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.132613"
                              y3="-2.235766"
                              z3="-1.483346"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.137356"
                              y3="-0.917781"
                              z3="-2.493903"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.003002"
                              y3="-0.004109"
                              z3="-0.005658"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.005183"
                              y3="-1.809059"
                              z3="1.483342"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.006011"
                              y3="1.762821"
                              z3="-1.537628"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.908927"
                              y3="0.022037"
                              z3="0.026815"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.129425"
                              y3="-0.015944"
                              z3="-0.037349"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.835259"
                              y3="-1.096797"
                              z3="0.333903"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.213233"
                              y3="-1.121623"
                              z3="0.36305"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.946842"
                              y3="0.007191"
                              z3="0.014288"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.209422"
                              y3="1.124985"
                              z3="-0.351487"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.829209"
                              y3="1.079533"
                              z3="-0.367123"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.251703"
                              y3="-1.958614"
                              z3="0.627311"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.709297"
                              y3="-2.035501"
                              z3="0.667151"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.440419"
                              y3="0.006749"
                              z3="0.02606"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.70226"
                              y3="2.048301"
                              z3="-0.630465"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.242873"
                              y3="1.93535"
                              z3="-0.672787"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.841459"
                              y3="1.004994"
                              z3="-0.145936"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.82434"
                              y3="-0.360849"
                              z3="0.979672"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.830271"
                              y3="-0.652737"
                              z3="-0.753397"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.233729"
                              y3="-1.302515"
                              z3="-1.628054"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.158844"
                              y3="1.297762"
                              z3="1.62209"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.21475"
                              y3="2.226458"
                              z3="1.466953"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.168099"
                              y3="1.372878"
                              z3="1.7254"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.220507"
                              y3="0.907815"
                              z3="2.477204"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.247148"
                              y3="-1.356038"
                              z3="-1.698426"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.124579"
                              y3="-2.239112"
                              z3="-1.484962"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.125156"
                              y3="-0.918854"
                              z3="-2.494837"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.003127"
                              y3="-0.00642"
                              z3="-0.00899"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.004458"
                              y3="-1.80918"
                              z3="1.481627"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.007322"
                              y3="1.760737"
                              z3="-1.541197"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.909485"
                              y3="0.022287"
                              z3="0.027698"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.129182"
                              y3="-0.017093"
                              z3="-0.039496"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.83571"
                              y3="-1.09694"
                              z3="0.333297"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.213661"
                              y3="-1.120611"
                              z3="0.364958"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.946831"
                              y3="0.008624"
                              z3="0.016665"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.208753"
                              y3="1.125614"
                              z3="-0.350383"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.828634"
                              y3="1.078952"
                              z3="-0.368313"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.252512"
                              y3="-1.959347"
                              z3="0.625582"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.709937"
                              y3="-2.033942"
                              z3="0.670243"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.440418"
                              y3="0.009061"
                              z3="0.029198"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.701201"
                              y3="2.04922"
                              z3="-0.629105"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.242299"
                              y3="1.934323"
                              z3="-0.675421"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.841061"
                              y3="1.008251"
                              z3="-0.138119"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.824436"
                              y3="-0.363096"
                              z3="0.980941"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.830604"
                              y3="-0.6464"
                              z3="-0.753506"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.240169"
                              y3="-1.30431"
                              z3="-1.628849"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.152065"
                              y3="1.296582"
                              z3="1.62025"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.229884"
                              y3="2.222668"
                              z3="1.469568"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.160913"
                              y3="1.380273"
                              z3="1.720589"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.22124"
                              y3="0.903017"
                              z3="2.476486"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.253797"
                              y3="-1.359468"
                              z3="-1.694987"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.120671"
                              y3="-2.24012"
                              z3="-1.487569"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.114364"
                              y3="-0.917561"
                              z3="-2.496039"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.003212"
                              y3="-0.007734"
                              z3="-0.011337"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.003014"
                              y3="-1.808275"
                              z3="1.481368"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.008603"
                              y3="1.758966"
                              z3="-1.544616"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.910073"
                              y3="0.020367"
                              z3="0.025915"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.129058"
                              y3="-0.017956"
                              z3="-0.041208"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.835877"
                              y3="-1.097043"
                              z3="0.333154"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.21382"
                              y3="-1.119967"
                              z3="0.366362"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.946748"
                              y3="0.009493"
                              z3="0.018208"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.208285"
                              y3="1.1258"
                              z3="-0.350047"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.828242"
                              y3="1.078326"
                              z3="-0.369551"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.252928"
                              y3="-1.959617"
                              z3="0.625257"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.710166"
                              y3="-2.032829"
                              z3="0.672803"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.440315"
                              y3="0.010657"
                              z3="0.031446"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.700464"
                              y3="2.049584"
                              z3="-0.628654"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.241801"
                              y3="1.933379"
                              z3="-0.677527"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.840614"
                              y3="1.010996"
                              z3="-0.129612"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.824418"
                              y3="-0.367545"
                              z3="0.980693"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.830788"
                              y3="-0.639527"
                              z3="-0.755523"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.244861"
                              y3="-1.305352"
                              z3="-1.628982"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.147003"
                              y3="1.296257"
                              z3="1.619131"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.242493"
                              y3="2.219958"
                              z3="1.473147"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.155501"
                              y3="1.387528"
                              z3="1.716052"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.219806"
                              y3="0.898509"
                              z3="2.476344"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.258579"
                              y3="-1.363525"
                              z3="-1.691175"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.119879"
                              y3="-2.239916"
                              z3="-1.489939"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.105207"
                              y3="-0.915412"
                              z3="-2.496577"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.003203"
                              y3="-0.00821"
                              z3="-0.012545"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.001965"
                              y3="-1.807096"
                              z3="1.481912"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.008664"
                              y3="1.756535"
                              z3="-1.548473"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.910441"
                              y3="0.018337"
                              z3="0.022796"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.129013"
                              y3="-0.018704"
                              z3="-0.042218"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.83591"
                              y3="-1.097316"
                              z3="0.333261"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.213858"
                              y3="-1.11969"
                              z3="0.367107"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.946561"
                              y3="0.009971"
                              z3="0.019046"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.20787"
                              y3="1.125802"
                              z3="-0.350042"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.827877"
                              y3="1.077715"
                              z3="-0.370427"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.253205"
                              y3="-1.959903"
                              z3="0.625675"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.710318"
                              y3="-2.032212"
                              z3="0.674312"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.440088"
                              y3="0.011801"
                              z3="0.032861"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.699805"
                              y3="2.049772"
                              z3="-0.628454"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.241156"
                              y3="1.932449"
                              z3="-0.678823"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.839967"
                              y3="1.013583"
                              z3="-0.120012"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.824277"
                              y3="-0.374183"
                              z3="0.978871"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.830903"
                              y3="-0.63154"
                              z3="-0.759576"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.247969"
                              y3="-1.306076"
                              z3="-1.62837"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.143529"
                              y3="1.296874"
                              z3="1.618445"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.252498"
                              y3="2.218438"
                              z3="1.47685"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.15172"
                              y3="1.394588"
                              z3="1.712086"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.217027"
                              y3="0.894539"
                              z3="2.476237"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.261698"
                              y3="-1.367642"
                              z3="-1.687064"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.120985"
                              y3="-2.239329"
                              z3="-1.491879"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.097933"
                              y3="-0.913378"
                              z3="-2.496448"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.00314"
                              y3="-0.008236"
                              z3="-0.012938"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.001667"
                              y3="-1.805956"
                              z3="1.483006"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.00774"
                              y3="1.753521"
                              z3="-1.552455"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.910487"
                              y3="0.017409"
                              z3="0.020091"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.129018"
                              y3="-0.019321"
                              z3="-0.042629"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.835925"
                              y3="-1.097609"
                              z3="0.333637"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.213887"
                              y3="-1.119535"
                              z3="0.367608"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.946346"
                              y3="0.010263"
                              z3="0.019501"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.207522"
                              y3="1.125778"
                              z3="-0.350209"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.827555"
                              y3="1.077205"
                              z3="-0.371024"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.25344"
                              y3="-1.960151"
                              z3="0.626586"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.710543"
                              y3="-2.031782"
                              z3="0.675334"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.439842"
                              y3="0.01264"
                              z3="0.033678"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.699236"
                              y3="2.049912"
                              z3="-0.628464"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.240478"
                              y3="1.931574"
                              z3="-0.679712"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.83925"
                              y3="1.016035"
                              z3="-0.109575"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.824137"
                              y3="-0.382412"
                              z3="0.975845"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.831009"
                              y3="-0.622661"
                              z3="-0.765098"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.249911"
                              y3="-1.306756"
                              z3="-1.627513"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.141348"
                              y3="1.29791"
                              z3="1.61789"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.260133"
                              y3="2.2176"
                              z3="1.479976"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.149244"
                              y3="1.400921"
                              z3="1.708934"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.213959"
                              y3="0.890924"
                              z3="2.475719"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.263633"
                              y3="-1.371138"
                              z3="-1.683214"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.122547"
                              y3="-2.238997"
                              z3="-1.493681"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.092403"
                              y3="-0.912019"
                              z3="-2.496163"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.003078"
                              y3="-0.008132"
                              z3="-0.013089"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.001788"
                              y3="-1.804155"
                              z3="1.485331"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.00636"
                              y3="1.749527"
                              z3="-1.557285"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.910298"
                              y3="0.017199"
                              z3="0.017668"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.129065"
                              y3="-0.01988"
                              z3="-0.042729"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.835955"
                              y3="-1.097662"
                              z3="0.334841"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.213949"
                              y3="-1.119114"
                              z3="0.368841"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.946124"
                              y3="0.0106"
                              z3="0.020052"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.207212"
                              y3="1.125698"
                              z3="-0.350798"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.827267"
                              y3="1.076632"
                              z3="-0.371972"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.253663"
                              y3="-1.960001"
                              z3="0.628791"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.71087"
                              y3="-2.03091"
                              z3="0.677527"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.439606"
                              y3="0.013435"
                              z3="0.034257"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.698706"
                              y3="2.049868"
                              z3="-0.629322"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.239783"
                              y3="1.930415"
                              z3="-0.681414"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.838447"
                              y3="1.019038"
                              z3="-0.094475"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.824219"
                              y3="-0.395355"
                              z3="0.97035"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.830984"
                              y3="-0.60963"
                              z3="-0.774077"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.25159"
                              y3="-1.30765"
                              z3="-1.62669"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.139571"
                              y3="1.299097"
                              z3="1.61716"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.268735"
                              y3="2.216356"
                              z3="1.483818"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.147027"
                              y3="1.408626"
                              z3="1.705247"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.209508"
                              y3="0.885717"
                              z3="2.474533"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.265308"
                              y3="-1.375037"
                              z3="-1.678772"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.124624"
                              y3="-2.238908"
                              z3="-1.496551"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.086363"
                              y3="-0.91065"
                              z3="-2.496112"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.003027"
                              y3="-0.008351"
                              z3="-0.013769"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.00211"
                              y3="-1.80062"
                              z3="1.489896"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.004472"
                              y3="1.742039"
                              z3="-1.566021"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.909838"
                              y3="0.018235"
                              z3="0.015832"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.129103"
                              y3="-0.020923"
                              z3="-0.043443"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.836084"
                              y3="-1.097538"
                              z3="0.336926"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.214141"
                              y3="-1.118043"
                              z3="0.371679"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.945807"
                              y3="0.011457"
                              z3="0.021578"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.206671"
                              y3="1.125687"
                              z3="-0.351708"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.826811"
                              y3="1.075609"
                              z3="-0.374086"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.254065"
                              y3="-1.959552"
                              z3="0.632419"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.711538"
                              y3="-2.028857"
                              z3="0.682553"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.439289"
                              y3="0.015086"
                              z3="0.035733"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.697797"
                              y3="2.049903"
                              z3="-0.630744"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.238765"
                              y3="1.928317"
                              z3="-0.685303"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.837107"
                              y3="1.024418"
                              z3="-0.064019"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.824635"
                              y3="-0.420875"
                              z3="0.95904"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.830873"
                              y3="-0.583175"
                              z3="-0.791171"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.255073"
                              y3="-1.309912"
                              z3="-1.625652"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.135988"
                              y3="1.300789"
                              z3="1.615201"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.285346"
                              y3="2.213147"
                              z3="1.490049"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.142384"
                              y3="1.42285"
                              z3="1.698287"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.202079"
                              y3="0.875959"
                              z3="2.471489"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.268821"
                              y3="-1.381628"
                              z3="-1.67104"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.126645"
                              y3="-2.239812"
                              z3="-1.502109"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.075016"
                              y3="-0.90909"
                              z3="-2.496487"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.003083"
                              y3="-0.008688"
                              z3="-0.014689"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.00237"
                              y3="-1.794968"
                              z3="1.497159"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.003284"
                              y3="1.734131"
                              z3="-1.575033"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.909263"
                              y3="0.019737"
                              z3="0.015344"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.129143"
                              y3="-0.021811"
                              z3="-0.044332"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.836158"
                              y3="-1.096624"
                              z3="0.340574"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.214309"
                              y3="-1.116214"
                              z3="0.376658"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.945571"
                              y3="0.012461"
                              z3="0.02371"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.206273"
                              y3="1.125362"
                              z3="-0.353722"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.826562"
                              y3="1.074284"
                              z3="-0.377717"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.254231"
                              y3="-1.957915"
                              z3="0.638423"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.712102"
                              y3="-2.025531"
                              z3="0.691287"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.439074"
                              y3="0.016651"
                              z3="0.0371"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.697144"
                              y3="2.049204"
                              z3="-0.634481"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.238149"
                              y3="1.925539"
                              z3="-0.692158"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.835902"
                              y3="1.029581"
                              z3="-0.022663"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.825819"
                              y3="-0.456384"
                              z3="0.94116"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.830114"
                              y3="-0.546551"
                              z3="-0.814496"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.25821"
                              y3="-1.312775"
                              z3="-1.625084"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.132873"
                              y3="1.302098"
                              z3="1.612725"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.304771"
                              y3="2.207981"
                              z3="1.497994"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.137667"
                              y3="1.439807"
                              z3="1.689507"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.191596"
                              y3="0.863434"
                              z3="2.467451"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.27196"
                              y3="-1.389004"
                              z3="-1.66289"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.129076"
                              y3="-2.241336"
                              z3="-1.509364"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.062775"
                              y3="-0.907349"
                              z3="-2.497332"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.003225"
                              y3="-0.00948"
                              z3="-0.01642"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.002194"
                              y3="-1.78674"
                              z3="1.506842"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.003107"
                              y3="1.724348"
                              z3="-1.586084"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.908685"
                              y3="0.022341"
                              z3="0.017399"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.129037"
                              y3="-0.023142"
                              z3="-0.046811"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.836116"
                              y3="-1.095398"
                              z3="0.344387"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.214399"
                              y3="-1.113785"
                              z3="0.383292"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.945291"
                              y3="0.013793"
                              z3="0.026948"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.205764"
                              y3="1.124818"
                              z3="-0.35635"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.826353"
                              y3="1.072376"
                              z3="-0.383288"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.254188"
                              y3="-1.955793"
                              z3="0.64484"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.71252"
                              y3="-2.020994"
                              z3="0.703375"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.438806"
                              y3="0.018856"
                              z3="0.039645"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.696424"
                              y3="2.048169"
                              z3="-0.639159"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.237832"
                              y3="1.921896"
                              z3="-0.702235"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.834401"
                              y3="1.034126"
                              z3="0.038125"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.827599"
                              y3="-0.506411"
                              z3="0.913151"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.828875"
                              y3="-0.491725"
                              z3="-0.84514"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.262421"
                              y3="-1.31752"
                              z3="-1.624247"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.12839"
                              y3="1.303653"
                              z3="1.608702"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.330627"
                              y3="2.200375"
                              z3="1.507233"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.130577"
                              y3="1.462178"
                              z3="1.67736"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.178486"
                              y3="0.848827"
                              z3="2.461719"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.276143"
                              y3="-1.398454"
                              z3="-1.652829"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.130536"
                              y3="-2.244665"
                              z3="-1.517325"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.047549"
                              y3="-0.906529"
                              z3="-2.498001"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.00345"
                              y3="-0.009787"
                              z3="-0.017423"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.001937"
                              y3="-1.779399"
                              z3="1.514878"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.00426"
                              y3="1.719805"
                              z3="-1.591106"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.908568"
                              y3="0.02393"
                              z3="0.020434"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.128799"
                              y3="-0.02369"
                              z3="-0.048742"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.835669"
                              y3="-1.093988"
                              z3="0.347551"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.214082"
                              y3="-1.112004"
                              z3="0.388808"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.945136"
                              y3="0.014172"
                              z3="0.029097"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.205671"
                              y3="1.123774"
                              z3="-0.359261"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.826559"
                              y3="1.070864"
                              z3="-0.388249"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.253456"
                              y3="-1.953433"
                              z3="0.650157"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.712046"
                              y3="-2.017597"
                              z3="0.713528"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.438644"
                              y3="0.019557"
                              z3="0.040707"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.696523"
                              y3="2.046287"
                              z3="-0.644559"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.238458"
                              y3="1.91922"
                              z3="-0.711181"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.833676"
                              y3="1.034033"
                              z3="0.088879"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.829541"
                              y3="-0.548691"
                              z3="0.885638"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.827127"
                              y3="-0.444652"
                              z3="-0.870048"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.26298"
                              y3="-1.321262"
                              z3="-1.62351"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.12739"
                              y3="1.304658"
                              z3="1.605793"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.344926"
                              y3="2.195351"
                              z3="1.512552"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.127712"
                              y3="1.476049"
                              z3="1.669015"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.168675"
                              y3="0.841249"
                              z3="2.458213"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.276659"
                              y3="-1.404355"
                              z3="-1.648064"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.132232"
                              y3="-2.24778"
                              z3="-1.520316"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.041795"
                              y3="-0.907192"
                              z3="-2.497661"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.003787"
                              y3="-0.009519"
                              z3="-0.01783"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.001712"
                              y3="-1.771068"
                              z3="1.522881"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.006506"
                              y3="1.717615"
                              z3="-1.593433"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.909023"
                              y3="0.024939"
                              z3="0.024535"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.128243"
                              y3="-0.023796"
                              z3="-0.050702"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.834518"
                              y3="-1.092371"
                              z3="0.350453"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.21313"
                              y3="-1.11078"
                              z3="0.394032"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.944916"
                              y3="0.013483"
                              z3="0.030745"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.205831"
                              y3="1.122039"
                              z3="-0.36247"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.827111"
                              y3="1.06943"
                              z3="-0.393215"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.251751"
                              y3="-1.950678"
                              z3="0.655149"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.710402"
                              y3="-2.015019"
                              z3="0.723303"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.438393"
                              y3="0.018886"
                              z3="0.040417"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.697311"
                              y3="2.043396"
                              z3="-0.65053"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.240012"
                              y3="1.917088"
                              z3="-0.719974"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.833185"
                              y3="1.028828"
                              z3="0.150392"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.832261"
                              y3="-0.600627"
                              z3="0.846733"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.824244"
                              y3="-0.385689"
                              z3="-0.899509"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.259966"
                              y3="-1.325867"
                              z3="-1.621421"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.129339"
                              y3="1.306817"
                              z3="1.602563"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.352014"
                              y3="2.193279"
                              z3="1.514375"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.128354"
                              y3="1.486781"
                              z3="1.661057"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.159372"
                              y3="0.84042"
                              z3="2.456077"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.273562"
                              y3="-1.410105"
                              z3="-1.645975"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.135786"
                              y3="-2.251941"
                              z3="-1.517327"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.043828"
                              y3="-0.910422"
                              z3="-2.495196"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.004134"
                              y3="-0.008406"
                              z3="-0.017094"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.002219"
                              y3="-1.763326"
                              z3="1.529324"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.008254"
                              y3="1.717303"
                              z3="-1.593618"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.910115"
                              y3="0.025005"
                              z3="0.02715"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.12743"
                              y3="-0.023607"
                              z3="-0.051546"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.832734"
                              y3="-1.091137"
                              z3="0.353101"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.211642"
                              y3="-1.110787"
                              z3="0.39773"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.944571"
                              y3="0.011299"
                              z3="0.031117"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.206143"
                              y3="1.119515"
                              z3="-0.365657"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.827826"
                              y3="1.068083"
                              z3="-0.396925"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.249337"
                              y3="-1.948199"
                              z3="0.660021"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.707827"
                              y3="-2.014274"
                              z3="0.730432"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.437999"
                              y3="0.016675"
                              z3="0.038174"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.698523"
                              y3="2.039633"
                              z3="-0.656255"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.241949"
                              y3="1.915615"
                              z3="-0.726331"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.832595"
                              y3="1.016592"
                              z3="0.219578"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.835382"
                              y3="-0.658994"
                              z3="0.795816"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.820753"
                              y3="-0.316136"
                              z3="-0.930788"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.253228"
                              y3="-1.330754"
                              z3="-1.617186"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.134315"
                              y3="1.31112"
                              z3="1.599421"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.349384"
                              y3="2.196495"
                              z3="1.511639"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.133161"
                              y3="1.493106"
                              z3="1.654067"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.151321"
                              y3="0.848603"
                              z3="2.456209"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.266568"
                              y3="-1.416328"
                              z3="-1.646049"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.142693"
                              y3="-2.25597"
                              z3="-1.507205"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.053947"
                              y3="-0.916008"
                              z3="-2.489995"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.004432"
                              y3="-0.006107"
                              z3="-0.014591"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.004244"
                              y3="-1.756361"
                              z3="1.534423"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.008376"
                              y3="1.718447"
                              z3="-1.592052"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.911835"
                              y3="0.024322"
                              z3="0.026874"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.126422"
                              y3="-0.023287"
                              z3="-0.050221"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.830246"
                              y3="-1.090577"
                              z3="0.356327"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.209643"
                              y3="-1.112582"
                              z3="0.399591"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.944079"
                              y3="0.006817"
                              z3="0.029328"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.206653"
                              y3="1.115537"
                              z3="-0.369603"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.828751"
                              y3="1.06647"
                              z3="-0.399153"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.246183"
                              y3="-1.946029"
                              z3="0.666466"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.704387"
                              y3="-2.016015"
                              z3="0.734382"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.437441"
                              y3="0.012579"
                              z3="0.0333"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.70016"
                              y3="2.034214"
                              z3="-0.662951"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.244107"
                              y3="1.914372"
                              z3="-0.729763"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.831335"
                              y3="0.992157"
                              z3="0.306083"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.838829"
                              y3="-0.729882"
                              z3="0.722784"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.817171"
                              y3="-0.224124"
                              z3="-0.964686"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.242046"
                              y3="-1.336023"
                              z3="-1.609708"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.14299"
                              y3="1.318989"
                              z3="1.596165"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.333941"
                              y3="2.207563"
                              z3="1.502266"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.143303"
                              y3="1.494167"
                              z3="1.648016"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.144786"
                              y3="0.868883"
                              z3="2.458835"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.254763"
                              y3="-1.424214"
                              z3="-1.647822"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.154644"
                              y3="-2.259384"
                              z3="-1.488012"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.07327"
                              y3="-0.924811"
                              z3="-2.481147"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.004308"
                              y3="-0.003879"
                              z3="-0.01083"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.006422"
                              y3="-1.761888"
                              z3="1.528179"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.006876"
                              y3="1.727345"
                              z3="-1.58174"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.91278"
                              y3="0.022234"
                              z3="0.022923"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.126352"
                              y3="-0.021805"
                              z3="-0.045186"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.829326"
                              y3="-1.091585"
                              z3="0.356032"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.208919"
                              y3="-1.116047"
                              z3="0.394279"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.944171"
                              y3="0.002725"
                              z3="0.024204"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.207538"
                              y3="1.113517"
                              z3="-0.370617"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.829477"
                              y3="1.067314"
                              z3="-0.39469"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.245046"
                              y3="-1.946727"
                              z3="0.666737"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.702926"
                              y3="-2.021547"
                              z3="0.724666"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.437512"
                              y3="0.008356"
                              z3="0.028234"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.701627"
                              y3="2.031726"
                              z3="-0.664445"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.245001"
                              y3="1.916739"
                              z3="-0.721405"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.830669"
                              y3="0.987716"
                              z3="0.30321"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.838317"
                              y3="-0.734406"
                              z3="0.71784"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.818741"
                              y3="-0.226476"
                              z3="-0.969446"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.232538"
                              y3="-1.333563"
                              z3="-1.606158"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.152017"
                              y3="1.3228"
                              z3="1.598478"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.297689"
                              y3="2.223405"
                              z3="1.485901"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.156468"
                              y3="1.471326"
                              z3="1.657763"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.155435"
                              y3="0.895089"
                              z3="2.465409"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.24469"
                              y3="-1.420395"
                              z3="-1.657284"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.160902"
                              y3="-2.256553"
                              z3="-1.470805"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.09651"
                              y3="-0.930302"
                              z3="-2.476119"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.004042"
                              y3="-0.003216"
                              z3="-0.009841"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.008402"
                              y3="-1.759388"
                              z3="1.531993"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.002817"
                              y3="1.720366"
                              z3="-1.589763"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.912426"
                              y3="0.022719"
                              z3="0.016942"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.126653"
                              y3="-0.022911"
                              z3="-0.04259"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.829185"
                              y3="-1.091987"
                              z3="0.360395"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.20905"
                              y3="-1.116448"
                              z3="0.396629"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.943943"
                              y3="0.001292"
                              z3="0.024146"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.207493"
                              y3="1.111822"
                              z3="-0.372498"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.829519"
                              y3="1.065721"
                              z3="-0.395223"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.245153"
                              y3="-1.946015"
                              z3="0.674773"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.703342"
                              y3="-2.021363"
                              z3="0.728384"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.437298"
                              y3="0.007547"
                              z3="0.026522"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.701313"
                              y3="2.029764"
                              z3="-0.667642"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.244116"
                              y3="1.914295"
                              z3="-0.722149"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.829093"
                              y3="0.966781"
                              z3="0.366978"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.839614"
                              y3="-0.780007"
                              z3="0.663095"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.81808"
                              y3="-0.156375"
                              z3="-0.985595"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.232861"
                              y3="-1.336519"
                              z3="-1.601396"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.151558"
                              y3="1.329545"
                              z3="1.595418"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.296032"
                              y3="2.230751"
                              z3="1.480861"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.156478"
                              y3="1.476761"
                              z3="1.652315"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.153075"
                              y3="0.902486"
                              z3="2.463554"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.244476"
                              y3="-1.429534"
                              z3="-1.650715"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.167336"
                              y3="-2.256726"
                              z3="-1.466213"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.092823"
                              y3="-0.934239"
                              z3="-2.473249"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.003855"
                              y3="-0.003295"
                              z3="-0.009314"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.008915"
                              y3="-1.760951"
                              z3="1.532461"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.002043"
                              y3="1.720562"
                              z3="-1.589398"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.911506"
                              y3="0.023258"
                              z3="0.015874"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.127327"
                              y3="-0.022698"
                              z3="-0.040228"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.829777"
                              y3="-1.091696"
                              z3="0.362839"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.209701"
                              y3="-1.11633"
                              z3="0.397506"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.944355"
                              y3="0.000747"
                              z3="0.023081"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.208009"
                              y3="1.111292"
                              z3="-0.373896"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.829964"
                              y3="1.065595"
                              z3="-0.394818"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.245673"
                              y3="-1.945225"
                              z3="0.678555"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.704291"
                              y3="-2.021089"
                              z3="0.729284"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.437775"
                              y3="0.006946"
                              z3="0.026142"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.701687"
                              y3="2.028752"
                              z3="-0.670809"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.244063"
                              y3="1.913631"
                              z3="-0.722114"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.828776"
                              y3="0.962482"
                              z3="0.37813"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.839156"
                              y3="-0.787537"
                              z3="0.654708"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.820096"
                              y3="-0.145633"
                              z3="-0.987029"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.234016"
                              y3="-1.335547"
                              z3="-1.601704"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.15192"
                              y3="1.33054"
                              z3="1.595287"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.286328"
                              y3="2.23539"
                              z3="1.474004"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.157918"
                              y3="1.468612"
                              z3="1.6567"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.16094"
                              y3="0.907583"
                              z3="2.462333"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.245653"
                              y3="-1.42791"
                              z3="-1.651611"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.165522"
                              y3="-2.256104"
                              z3="-1.466152"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.092446"
                              y3="-0.936254"
                              z3="-2.474702"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.003716"
                              y3="-0.004226"
                              z3="-0.009948"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.008642"
                              y3="-1.761513"
                              z3="1.53365"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.002342"
                              y3="1.718704"
                              z3="-1.591318"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.910426"
                              y3="0.02483"
                              z3="0.017679"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.127985"
                              y3="-0.023189"
                              z3="-0.039518"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.830515"
                              y3="-1.091535"
                              z3="0.364647"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.210555"
                              y3="-1.115885"
                              z3="0.399414"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.944909"
                              y3="0.000681"
                              z3="0.023474"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.208428"
                              y3="1.110905"
                              z3="-0.374619"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.830474"
                              y3="1.065027"
                              z3="-0.3953"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.246284"
                              y3="-1.944819"
                              z3="0.680837"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.705511"
                              y3="-2.020174"
                              z3="0.731856"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.438429"
                              y3="0.007328"
                              z3="0.027448"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.701898"
                              y3="2.027991"
                              z3="-0.673077"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.244298"
                              y3="1.9124"
                              z3="-0.723824"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.828229"
                              y3="0.953535"
                              z3="0.405458"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.839411"
                              y3="-0.803039"
                              z3="0.635609"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.822202"
                              y3="-0.117781"
                              z3="-0.988805"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.237889"
                              y3="-1.336494"
                              z3="-1.601784"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.149917"
                              y3="1.332025"
                              z3="1.593186"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.280379"
                              y3="2.239608"
                              z3="1.464331"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.156601"
                              y3="1.462232"
                              z3="1.660002"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.172248"
                              y3="0.913833"
                              z3="2.458998"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.249819"
                              y3="-1.42621"
                              z3="-1.651197"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.158854"
                              y3="-2.258254"
                              z3="-1.46568"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.088804"
                              y3="-0.940859"
                              z3="-2.476386"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.003698"
                              y3="-0.004815"
                              z3="-0.010448"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.008165"
                              y3="-1.760917"
                              z3="1.534897"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.002945"
                              y3="1.718294"
                              z3="-1.591632"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.910004"
                              y3="0.025114"
                              z3="0.01921"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.128302"
                              y3="-0.023561"
                              z3="-0.039361"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.830814"
                              y3="-1.091346"
                              z3="0.365935"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.210963"
                              y3="-1.11568"
                              z3="0.401127"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.945319"
                              y3="0.000325"
                              z3="0.023902"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.208764"
                              y3="1.110202"
                              z3="-0.375462"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.830946"
                              y3="1.064325"
                              z3="-0.396238"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.246438"
                              y3="-1.944431"
                              z3="0.682383"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.705988"
                              y3="-2.019614"
                              z3="0.734342"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.438871"
                              y3="0.007392"
                              z3="0.028117"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.70225"
                              y3="2.026818"
                              z3="-0.675374"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.244897"
                              y3="1.911296"
                              z3="-0.726121"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.827923"
                              y3="0.943594"
                              z3="0.431275"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.840159"
                              y3="-0.818109"
                              z3="0.615245"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.823066"
                              y3="-0.090164"
                              z3="-0.990901"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.239616"
                              y3="-1.337691"
                              z3="-1.601364"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.149333"
                              y3="1.333289"
                              z3="1.591458"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.274961"
                              y3="2.242825"
                              z3="1.456414"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.156487"
                              y3="1.457439"
                              z3="1.662069"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.180049"
                              y3="0.920636"
                              z3="2.457125"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.251819"
                              y3="-1.424145"
                              z3="-1.651822"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.153364"
                              y3="-2.260758"
                              z3="-1.463041"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.089055"
                              y3="-0.945198"
                              z3="-2.476605"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.003674"
                              y3="-0.005379"
                              z3="-0.011085"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.007476"
                              y3="-1.760116"
                              z3="1.535587"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.003119"
                              y3="1.716777"
                              z3="-1.593157"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.909868"
                              y3="0.02499"
                              z3="0.020241"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.128458"
                              y3="-0.024228"
                              z3="-0.039973"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.831024"
                              y3="-1.091561"
                              z3="0.366138"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.211248"
                              y3="-1.115751"
                              z3="0.401937"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.945573"
                              y3="0.000064"
                              z3="0.024329"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.208872"
                              y3="1.109706"
                              z3="-0.375739"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.831184"
                              y3="1.063619"
                              z3="-0.397013"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.246664"
                              y3="-1.94471"
                              z3="0.682384"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.706347"
                              y3="-2.019482"
                              z3="0.735535"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.439105"
                              y3="0.007905"
                              z3="0.029202"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.702361"
                              y3="2.026149"
                              z3="-0.676208"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.245303"
                              y3="1.910382"
                              z3="-0.727789"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.827172"
                              y3="0.933731"
                              z3="0.456803"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.840924"
                              y3="-0.831778"
                              z3="0.595376"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.823786"
                              y3="-0.062382"
                              z3="-0.991783"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.241653"
                              y3="-1.339483"
                              z3="-1.600291"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.14801"
                              y3="1.334824"
                              z3="1.589553"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.2727"
                              y3="2.245318"
                              z3="1.449602"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.155359"
                              y3="1.455431"
                              z3="1.662956"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.186396"
                              y3="0.927001"
                              z3="2.455537"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.254173"
                              y3="-1.422366"
                              z3="-1.651286"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.147442"
                              y3="-2.263857"
                              z3="-1.459716"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.088834"
                              y3="-0.949686"
                              z3="-2.476011"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.003662"
                              y3="-0.005488"
                              z3="-0.011201"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.007245"
                              y3="-1.7589"
                              z3="1.536657"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.002721"
                              y3="1.715831"
                              z3="-1.593935"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.909944"
                              y3="0.024207"
                              z3="0.019854"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.12857"
                              y3="-0.024564"
                              z3="-0.039939"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.831066"
                              y3="-1.091549"
                              z3="0.366984"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.211355"
                              y3="-1.115858"
                              z3="0.402735"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.945749"
                              y3="-0.000473"
                              z3="0.024189"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.209038"
                              y3="1.108948"
                              z3="-0.376708"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.831428"
                              y3="1.062946"
                              z3="-0.397857"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.246732"
                              y3="-1.944538"
                              z3="0.683678"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.706436"
                              y3="-2.019424"
                              z3="0.736774"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.43925"
                              y3="0.007971"
                              z3="0.029383"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.702622"
                              y3="2.025015"
                              z3="-0.678193"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.245724"
                              y3="1.909482"
                              z3="-0.729529"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.826502"
                              y3="0.923339"
                              z3="0.479871"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.841671"
                              y3="-0.844705"
                              z3="0.575248"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.824194"
                              y3="-0.036307"
                              z3="-0.992885"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.242099"
                              y3="-1.340854"
                              z3="-1.599096"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.14804"
                              y3="1.33623"
                              z3="1.588335"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.269714"
                              y3="2.247511"
                              z3="1.44449"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.155557"
                              y3="1.453998"
                              z3="1.663739"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.189949"
                              y3="0.932515"
                              z3="2.454817"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.254868"
                              y3="-1.420479"
                              z3="-1.65103"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.143555"
                              y3="-2.266327"
                              z3="-1.456286"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.09064"
                              y3="-0.953407"
                              z3="-2.474965"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.003616"
                              y3="-0.005377"
                              z3="-0.011043"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.00729"
                              y3="-1.756496"
                              z3="1.539013"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.001863"
                              y3="1.713758"
                              z3="-1.595739"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.910061"
                              y3="0.023129"
                              z3="0.018638"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.128737"
                              y3="-0.024846"
                              z3="-0.039459"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.831002"
                              y3="-1.091266"
                              z3="0.368958"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.21141"
                              y3="-1.115964"
                              z3="0.404064"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.945954"
                              y3="-0.001526"
                              z3="0.023461"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.209356"
                              y3="1.107593"
                              z3="-0.378875"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.831842"
                              y3="1.06196"
                              z3="-0.399341"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.246667"
                              y3="-1.943741"
                              z3="0.68702"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.706416"
                              y3="-2.019252"
                              z3="0.738949"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.43942"
                              y3="0.007803"
                              z3="0.029194"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.703128"
                              y3="2.022918"
                              z3="-0.682338"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.246354"
                              y3="1.908077"
                              z3="-0.732402"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.825253"
                              y3="0.903896"
                              z3="0.518417"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.842759"
                              y3="-0.866174"
                              z3="0.539369"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.824903"
                              y3="0.008307"
                              z3="-0.993702"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.242087"
                              y3="-1.343115"
                              z3="-1.596938"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.14861"
                              y3="1.338732"
                              z3="1.586473"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.265563"
                              y3="2.250882"
                              z3="1.437669"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.156299"
                              y3="1.453299"
                              z3="1.664319"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.19337"
                              y3="0.939969"
                              z3="2.453638"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.255157"
                              y3="-1.418722"
                              z3="-1.649759"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.139549"
                              y3="-2.269816"
                              z3="-1.451294"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.093358"
                              y3="-0.958908"
                              z3="-2.473161"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.003454"
                              y3="-0.004738"
                              z3="-0.010354"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.007041"
                              y3="-1.74991"
                              z3="1.544406"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.001921"
                              y3="1.708214"
                              z3="-1.599916"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.910868"
                              y3="0.017114"
                              z3="0.012298"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.129293"
                              y3="-0.025316"
                              z3="-0.03787"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.830958"
                              y3="-1.090463"
                              z3="0.374122"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.211588"
                              y3="-1.116441"
                              z3="0.406831"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.946645"
                              y3="-0.004447"
                              z3="0.020864"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.210382"
                              y3="1.104052"
                              z3="-0.384464"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.833028"
                              y3="1.059559"
                              z3="-0.402622"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.246872"
                              y3="-1.941748"
                              z3="0.695724"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.706363"
                              y3="-2.019301"
                              z3="0.743212"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.439923"
                              y3="0.007376"
                              z3="0.027774"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.704838"
                              y3="2.017345"
                              z3="-0.692995"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.248407"
                              y3="1.904872"
                              z3="-0.738969"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.822018"
                              y3="0.844637"
                              z3="0.615357"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.846249"
                              y3="-0.915281"
                              z3="0.440089"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.826415"
                              y3="0.126164"
                              z3="-0.987419"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.241096"
                              y3="-1.349204"
                              z3="-1.59071"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.151529"
                              y3="1.345037"
                              z3="1.582145"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.250835"
                              y3="2.259815"
                              z3="1.41716"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.159559"
                              y3="1.449276"
                              z3="1.668901"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.203815"
                              y3="0.963246"
                              z3="2.451449"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.25527"
                              y3="-1.407312"
                              z3="-1.647569"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.123257"
                              y3="-2.281262"
                              z3="-1.43531"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.10607"
                              y3="-0.976163"
                              z3="-2.467005"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.003295"
                              y3="-0.003802"
                              z3="-0.009143"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.007946"
                              y3="-1.742849"
                              z3="1.551146"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.004765"
                              y3="1.702903"
                              z3="-1.60418"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.911385"
                              y3="0.013501"
                              z3="0.007447"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.129641"
                              y3="-0.02519"
                              z3="-0.035302"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.830548"
                              y3="-1.088886"
                              z3="0.380763"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.211497"
                              y3="-1.11655"
                              z3="0.410211"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.947058"
                              y3="-0.00766"
                              z3="0.017479"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.211254"
                              y3="1.100261"
                              z3="-0.391204"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.834106"
                              y3="1.057367"
                              z3="-0.406257"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.246457"
                              y3="-1.938423"
                              z3="0.706958"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.705938"
                              y3="-2.018905"
                              z3="0.74844"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.440238"
                              y3="0.00631"
                              z3="0.025061"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.706313"
                              y3="2.011086"
                              z3="-0.706085"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.250067"
                              y3="1.901529"
                              z3="-0.746254"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.818856"
                              y3="0.771928"
                              z3="0.70613"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.849431"
                              y3="-0.955266"
                              z3="0.331497"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.827342"
                              y3="0.244919"
                              z3="-0.968144"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.238389"
                              y3="-1.35516"
                              z3="-1.584393"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.155194"
                              y3="1.351796"
                              z3="1.577735"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.239231"
                              y3="2.268005"
                              z3="1.401471"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.163433"
                              y3="1.449611"
                              z3="1.669397"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.207572"
                              y3="0.981951"
                              z3="2.449051"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.252995"
                              y3="-1.403281"
                              z3="-1.64419"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.116122"
                              y3="-2.289729"
                              z3="-1.421464"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.116262"
                              y3="-0.990343"
                              z3="-2.46104"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.001616"
                              y3="0.006447"
                              z3="0.008747"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.037992"
                              y3="-1.74671"
                              z3="1.563975"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.008693"
                              y3="1.714025"
                              z3="-1.595253"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.905592"
                              y3="0.069184"
                              z3="0.036345"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.126695"
                              y3="-0.012895"
                              z3="-0.014182"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.821383"
                              y3="-1.080512"
                              z3="0.397718"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.20459"
                              y3="-1.122075"
                              z3="0.398726"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.94166"
                              y3="-0.022035"
                              z3="-0.006239"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.211312"
                              y3="1.095181"
                              z3="-0.405094"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.83524"
                              y3="1.065154"
                              z3="-0.401079"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.230853"
                              y3="-1.920302"
                              z3="0.740075"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.695202"
                              y3="-2.030161"
                              z3="0.727344"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.437165"
                              y3="-0.011012"
                              z3="0.000934"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.706179"
                              y3="2.000056"
                              z3="-0.736923"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.24676"
                              y3="1.90875"
                              z3="-0.734077"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.805701"
                              y3="0.726865"
                              z3="0.718587"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.837389"
                              y3="-0.9877"
                              z3="0.268072"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.83787"
                              y3="0.277992"
                              z3="-0.97189"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.194497"
                              y3="-1.356675"
                              z3="-1.57463"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.180368"
                              y3="1.366114"
                              z3="1.576971"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.209342"
                              y3="2.290152"
                              z3="1.438969"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.191668"
                              y3="1.469222"
                              z3="1.64317"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.143642"
                              y3="0.950014"
                              z3="2.44275"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.199149"
                              y3="-1.475739"
                              z3="-1.663225"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.22954"
                              y3="-2.26073"
                              z3="-1.403761"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.159111"
                              y3="-0.987488"
                              z3="-2.450901"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.002801"
                              y3="-0.001736"
                              z3="-0.004589"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.013867"
                              y3="-1.741285"
                              z3="1.557755"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.0008"
                              y3="1.704613"
                              z3="-1.602384"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.910069"
                              y3="0.02653"
                              z3="0.017034"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.129317"
                              y3="-0.022498"
                              z3="-0.031024"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.829005"
                              y3="-1.086357"
                              z3="0.385689"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.210601"
                              y3="-1.117851"
                              z3="0.406995"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.946494"
                              y3="-0.012503"
                              z3="0.007354"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.211779"
                              y3="1.096115"
                              z3="-0.403023"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.834781"
                              y3="1.057214"
                              z3="-0.410926"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.243423"
                              y3="-1.932498"
                              z3="0.718589"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.704133"
                              y3="-2.021054"
                              z3="0.744494"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.440198"
                              y3="0.003596"
                              z3="0.022373"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.706796"
                              y3="2.003683"
                              z3="-0.727053"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.249548"
                              y3="1.90013"
                              z3="-0.751901"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.808942"
                              y3="0.705406"
                              z3="0.774861"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.848348"
                              y3="-0.980928"
                              z3="0.246821"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.836838"
                              y3="0.334166"
                              z3="-0.939493"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.230708"
                              y3="-1.359624"
                              z3="-1.578289"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.159579"
                              y3="1.359352"
                              z3="1.574301"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.219427"
                              y3="2.281165"
                              z3="1.393788"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.168804"
                              y3="1.44609"
                              z3="1.670394"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.209384"
                              y3="0.991618"
                              z3="2.443794"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.243799"
                              y3="-1.41241"
                              z3="-1.651575"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.127131"
                              y3="-2.29099"
                              z3="-1.403952"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.134342"
                              y3="-1.004824"
                              z3="-2.454904"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.003066"
                              y3="-0.004232"
                              z3="-0.008427"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.008987"
                              y3="-1.741575"
                              z3="1.5563"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.002703"
                              y3="1.702521"
                              z3="-1.605792"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.910216"
                              y3="0.023569"
                              z3="0.018097"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.129178"
                              y3="-0.024663"
                              z3="-0.036962"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.830403"
                              y3="-1.087735"
                              z3="0.380503"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.211414"
                              y3="-1.115758"
                              z3="0.408202"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.946471"
                              y3="-0.007982"
                              z3="0.011663"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.210598"
                              y3="1.098076"
                              z3="-0.401979"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.833285"
                              y3="1.05609"
                              z3="-0.41448"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.245687"
                              y3="-1.935545"
                              z3="0.710316"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.705741"
                              y3="-2.017608"
                              z3="0.748063"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.439878"
                              y3="0.008037"
                              z3="0.030066"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.70498"
                              y3="2.006991"
                              z3="-0.723141"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.247742"
                              y3="1.898294"
                              z3="-0.757016"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.808678"
                              y3="0.738102"
                              z3="0.754659"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.847248"
                              y3="-0.967376"
                              z3="0.293137"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.837644"
                              y3="0.297312"
                              z3="-0.944854"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.241329"
                              y3="-1.358297"
                              z3="-1.582085"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.149579"
                              y3="1.354472"
                              z3="1.575194"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.248112"
                              y3="2.270514"
                              z3="1.405875"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.157611"
                              y3="1.457189"
                              z3="1.665487"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.20854"
                              y3="0.974265"
                              z3="2.444028"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.255109"
                              y3="-1.414011"
                              z3="-1.644845"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.120588"
                              y3="-2.289643"
                              z3="-1.416696"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.112472"
                              y3="-0.995885"
                              z3="-2.460185"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.003059"
                              y3="-0.004702"
                              z3="-0.008816"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.006272"
                              y3="-1.73914"
                              z3="1.55866"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.004656"
                              y3="1.700664"
                              z3="-1.607435"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.910275"
                              y3="0.021883"
                              z3="0.019916"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.12939"
                              y3="-0.025303"
                              z3="-0.039094"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.831124"
                              y3="-1.087734"
                              z3="0.379621"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.211979"
                              y3="-1.115408"
                              z3="0.407665"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.946962"
                              y3="-0.007976"
                              z3="0.009272"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.210742"
                              y3="1.096474"
                              z3="-0.407497"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.83329"
                              y3="1.054395"
                              z3="-0.419344"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.246704"
                              y3="-1.935431"
                              z3="0.710111"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.706443"
                              y3="-2.016826"
                              z3="0.748435"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.440236"
                              y3="0.009895"
                              z3="0.033752"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.705048"
                              y3="2.004281"
                              z3="-0.731873"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.247811"
                              y3="1.895771"
                              z3="-0.764091"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.803479"
                              y3="0.693039"
                              z3="0.805752"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.848719"
                              y3="-0.978825"
                              z3="0.239498"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.842553"
                              y3="0.359987"
                              z3="-0.918791"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.245031"
                              y3="-1.361927"
                              z3="-1.578593"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.146946"
                              y3="1.357785"
                              z3="1.57226"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.242358"
                              y3="2.275668"
                              z3="1.39336"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.155014"
                              y3="1.452887"
                              z3="1.669624"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.221803"
                              y3="0.987425"
                              z3="2.440827"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.259144"
                              y3="-1.407699"
                              z3="-1.645244"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.105864"
                              y3="-2.296164"
                              z3="-1.405773"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.115954"
                              y3="-1.007898"
                              z3="-2.457072"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.003145"
                              y3="-0.004773"
                              z3="-0.008841"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.004445"
                              y3="-1.736898"
                              z3="1.56139"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.007891"
                              y3="1.699091"
                              z3="-1.609514"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.91016"
                              y3="0.023829"
                              z3="0.02408"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.129135"
                              y3="-0.025679"
                              z3="-0.041807"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.831376"
                              y3="-1.087744"
                              z3="0.377723"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.212037"
                              y3="-1.114921"
                              z3="0.406141"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.946844"
                              y3="-0.00741"
                              z3="0.006735"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.210379"
                              y3="1.095497"
                              z3="-0.412847"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.832733"
                              y3="1.053144"
                              z3="-0.424479"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.247058"
                              y3="-1.935309"
                              z3="0.708688"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.70664"
                              y3="-2.016017"
                              z3="0.747548"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.440028"
                              y3="0.011626"
                              z3="0.037651"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.704406"
                              y3="2.002438"
                              z3="-0.740039"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.246967"
                              y3="1.89363"
                              z3="-0.771015"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.797703"
                              y3="0.655687"
                              z3="0.845271"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.848851"
                              y3="-0.985358"
                              z3="0.198536"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.847385"
                              y3="0.40773"
                              z3="-0.894186"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.247693"
                              y3="-1.365162"
                              z3="-1.575298"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.143621"
                              y3="1.360912"
                              z3="1.569792"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.244966"
                              y3="2.278806"
                              z3="1.389389"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.151589"
                              y3="1.455528"
                              z3="1.668667"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.227056"
                              y3="0.991542"
                              z3="2.437978"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.261682"
                              y3="-1.409933"
                              z3="-1.644289"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.101109"
                              y3="-2.299277"
                              z3="-1.397449"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.115613"
                              y3="-1.015859"
                              z3="-2.454695"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.003295"
                              y3="-0.0045"
                              z3="-0.008481"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.001061"
                              y3="-1.731155"
                              z3="1.567993"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.013095"
                              y3="1.69546"
                              z3="-1.613748"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.909975"
                              y3="0.026837"
                              z3="0.03086"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.128814"
                              y3="-0.026079"
                              z3="-0.046303"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.831888"
                              y3="-1.087219"
                              z3="0.375528"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.212172"
                              y3="-1.113808"
                              z3="0.403862"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.946709"
                              y3="-0.006666"
                              z3="0.001337"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.209918"
                              y3="1.093252"
                              z3="-0.423965"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.831892"
                              y3="1.050624"
                              z3="-0.434626"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.247772"
                              y3="-1.934155"
                              z3="0.708378"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.707053"
                              y3="-2.014182"
                              z3="0.746814"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.439573"
                              y3="0.014635"
                              z3="0.044043"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.70354"
                              y3="1.998091"
                              z3="-0.75746"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.245721"
                              y3="1.889214"
                              z3="-0.785219"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.78612"
                              y3="0.559729"
                              z3="0.926459"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.851017"
                              y3="-0.9931"
                              z3="0.095701"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.854789"
                              y3="0.516565"
                              z3="-0.830856"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.251408"
                              y3="-1.372442"
                              z3="-1.567653"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.138897"
                              y3="1.36822"
                              z3="1.564334"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.244604"
                              y3="2.286991"
                              z3="1.377516"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.14675"
                              y3="1.458611"
                              z3="1.668207"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.238763"
                              y3="1.00439"
                              z3="2.431824"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.265095"
                              y3="-1.41127"
                              z3="-1.643903"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.088891"
                              y3="-2.307302"
                              z3="-1.377221"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.1204"
                              y3="-1.035622"
                              z3="-2.448293"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.003675"
                              y3="-0.004433"
                              z3="-0.009125"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.000494"
                              y3="-1.727443"
                              z3="1.571406"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.014824"
                              y3="1.691349"
                              z3="-1.618833"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.910188"
                              y3="0.028694"
                              z3="0.033161"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.128308"
                              y3="-0.026081"
                              z3="-0.049228"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.831991"
                              y3="-1.08655"
                              z3="0.374442"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.211888"
                              y3="-1.112251"
                              z3="0.404039"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.946145"
                              y3="-0.004501"
                              z3="0.001424"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.209194"
                              y3="1.094216"
                              z3="-0.425528"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.830826"
                              y3="1.05046"
                              z3="-0.437917"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.248056"
                              y3="-1.933557"
                              z3="0.707344"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.707052"
                              y3="-2.012069"
                              z3="0.748153"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.438897"
                              y3="0.015746"
                              z3="0.045934"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.702628"
                              y3="1.998867"
                              z3="-0.759714"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.244468"
                              y3="1.888162"
                              z3="-0.790437"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.78449"
                              y3="0.524705"
                              z3="0.950009"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.850816"
                              y3="-0.993265"
                              z3="0.05798"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.854423"
                              y3="0.551524"
                              z3="-0.808333"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.252997"
                              y3="-1.376434"
                              z3="-1.564462"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.136064"
                              y3="1.370654"
                              z3="1.561884"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.260661"
                              y3="2.28524"
                              z3="1.382562"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.143467"
                              y3="1.473083"
                              z3="1.65848"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.230395"
                              y3="0.998012"
                              z3="2.430537"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.266546"
                              y3="-1.418079"
                              z3="-1.640468"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.089573"
                              y3="-2.310065"
                              z3="-1.372024"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.117516"
                              y3="-1.040864"
                              z3="-2.446156"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.004622"
                              y3="-0.002816"
                              z3="-0.008969"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.003002"
                              y3="-1.722641"
                              z3="1.574744"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.008817"
                              y3="1.688043"
                              z3="-1.622616"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.911654"
                              y3="0.025312"
                              z3="0.022779"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.128109"
                              y3="-0.022137"
                              z3="-0.042883"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.831419"
                              y3="-1.081564"
                              z3="0.3851"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.210868"
                              y3="-1.108566"
                              z3="0.412979"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.94561"
                              y3="-0.002511"
                              z3="0.005666"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.209499"
                              y3="1.097275"
                              z3="-0.418967"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.830573"
                              y3="1.0539"
                              z3="-0.431598"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.24725"
                              y3="-1.927078"
                              z3="0.721253"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.705803"
                              y3="-2.007672"
                              z3="0.759565"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.438691"
                              y3="0.009371"
                              z3="0.032839"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.703827"
                              y3="2.001512"
                              z3="-0.752723"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.244834"
                              y3="1.891213"
                              z3="-0.786022"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.800604"
                              y3="0.494239"
                              z3="0.943245"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.847248"
                              y3="-1.001055"
                              z3="0.00958"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.841774"
                              y3="0.565786"
                              z3="-0.814479"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.242337"
                              y3="-1.378893"
                              z3="-1.56279"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.146483"
                              y3="1.371847"
                              z3="1.561627"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.273544"
                              y3="2.278761"
                              z3="1.397598"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.153303"
                              y3="1.4954"
                              z3="1.637444"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.192185"
                              y3="0.985202"
                              z3="2.435518"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.255531"
                              y3="-1.428024"
                              z3="-1.63856"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.107863"
                              y3="-2.30984"
                              z3="-1.371105"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.126107"
                              y3="-1.039943"
                              z3="-2.444095"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.005644"
                              y3="-0.001762"
                              z3="-0.008599"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.000474"
                              y3="-1.714978"
                              z3="1.583292"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.013838"
                              y3="1.683708"
                              z3="-1.628634"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.912116"
                              y3="0.031339"
                              z3="0.029326"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.126917"
                              y3="-0.021781"
                              z3="-0.048116"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.831361"
                              y3="-1.080179"
                              z3="0.383038"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.210098"
                              y3="-1.106028"
                              z3="0.410921"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.944403"
                              y3="0.000213"
                              z3="0.000272"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.208006"
                              y3="1.09638"
                              z3="-0.430137"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.828352"
                              y3="1.051915"
                              z3="-0.442563"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.247317"
                              y3="-1.924761"
                              z3="0.721682"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.705665"
                              y3="-2.003756"
                              z3="0.76018"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.437386"
                              y3="0.012453"
                              z3="0.038582"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.701649"
                              y3="1.998787"
                              z3="-0.769742"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.242001"
                              y3="1.886696"
                              z3="-0.802153"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.790945"
                              y3="0.405821"
                              z3="0.995419"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.847108"
                              y3="-0.991427"
                              z3="-0.076248"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.847017"
                              y3="0.645906"
                              z3="-0.748756"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.24387"
                              y3="-1.385791"
                              z3="-1.555075"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.141475"
                              y3="1.377948"
                              z3="1.558009"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.308691"
                              y3="2.273649"
                              z3="1.414639"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.145772"
                              y3="1.529991"
                              z3="1.612526"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.165325"
                              y3="0.970529"
                              z3="2.434457"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.256201"
                              y3="-1.451915"
                              z3="-1.627322"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.121596"
                              y3="-2.310079"
                              z3="-1.359375"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.115613"
                              y3="-1.047755"
                              z3="-2.440493"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.004637"
                              y3="-0.002763"
                              z3="-0.0085"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.001195"
                              y3="-1.720756"
                              z3="1.577529"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.012408"
                              y3="1.686997"
                              z3="-1.62372"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.91127"
                              y3="0.027872"
                              z3="0.027953"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.128002"
                              y3="-0.022887"
                              z3="-0.045849"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.831777"
                              y3="-1.082113"
                              z3="0.38236"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.21114"
                              y3="-1.108832"
                              z3="0.409179"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.945642"
                              y3="-0.002912"
                              z3="0.000131"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.209167"
                              y3="1.094857"
                              z3="-0.428095"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.830173"
                              y3="1.051648"
                              z3="-0.438635"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.247689"
                              y3="-1.927139"
                              z3="0.719942"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.706408"
                              y3="-2.007568"
                              z3="0.756108"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.438586"
                              y3="0.012795"
                              z3="0.038894"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.702964"
                              y3="1.997884"
                              z3="-0.76599"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.244102"
                              y3="1.888158"
                              z3="-0.79444"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.789941"
                              y3="0.442529"
                              z3="0.981069"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.84963"
                              y3="-0.993974"
                              z3="-0.036816"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.849233"
                              y3="0.618292"
                              z3="-0.769632"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.245953"
                              y3="-1.382074"
                              z3="-1.558695"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.142355"
                              y3="1.375719"
                              z3="1.559148"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.276367"
                              y3="2.282661"
                              z3="1.392076"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.149165"
                              y3="1.49815"
                              z3="1.636707"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.198891"
                              y3="0.991114"
                              z3="2.432948"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.259084"
                              y3="-1.431895"
                              z3="-1.634783"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.103815"
                              y3="-2.312133"
                              z3="-1.361763"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.1226"
                              y3="-1.048513"
                              z3="-2.441995"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.004634"
                              y3="-0.002345"
                              z3="-0.00785"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.002536"
                              y3="-1.721485"
                              z3="1.576994"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.011154"
                              y3="1.688753"
                              z3="-1.621439"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.911257"
                              y3="0.026499"
                              z3="0.025606"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.128305"
                              y3="-0.022037"
                              z3="-0.043216"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.83176"
                              y3="-1.081418"
                              z3="0.384901"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.211214"
                              y3="-1.10894"
                              z3="0.410094"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.945961"
                              y3="-0.00395"
                              z3="-0.000863"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.20967"
                              y3="1.093974"
                              z3="-0.429119"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.830729"
                              y3="1.051747"
                              z3="-0.437635"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.247476"
                              y3="-1.925707"
                              z3="0.724045"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.706371"
                              y3="-2.007676"
                              z3="0.757161"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.438998"
                              y3="0.011629"
                              z3="0.036631"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.703598"
                              y3="1.996479"
                              z3="-0.768228"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.244873"
                              y3="1.888543"
                              z3="-0.793043"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.791277"
                              y3="0.440478"
                              z3="0.978867"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.849441"
                              y3="-0.995291"
                              z3="-0.039921"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.849389"
                              y3="0.617741"
                              z3="-0.771561"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.243492"
                              y3="-1.380909"
                              z3="-1.559104"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.14558"
                              y3="1.375863"
                              z3="1.559833"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.271105"
                              y3="2.283434"
                              z3="1.391149"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.152708"
                              y3="1.496122"
                              z3="1.636713"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.196049"
                              y3="0.99341"
                              z3="2.434396"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.256654"
                              y3="-1.433583"
                              z3="-1.633103"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.109358"
                              y3="-2.310015"
                              z3="-1.363152"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.122502"
                              y3="-1.046193"
                              z3="-2.443027"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.004557"
                              y3="-0.001464"
                              z3="-0.006615"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.003259"
                              y3="-1.716742"
                              z3="1.581906"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.010607"
                              y3="1.685862"
                              z3="-1.623194"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.91119"
                              y3="0.023036"
                              z3="0.022657"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.128954"
                              y3="-0.019393"
                              z3="-0.039166"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.832385"
                              y3="-1.077628"
                              z3="0.392466"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.211621"
                              y3="-1.106848"
                              z3="0.414083"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.946703"
                              y3="-0.004532"
                              z3="-0.003996"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.210694"
                              y3="1.092292"
                              z3="-0.434928"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.831464"
                              y3="1.051738"
                              z3="-0.439722"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.247923"
                              y3="-1.919848"
                              z3="0.736417"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.706583"
                              y3="-2.005035"
                              z3="0.763035"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.439647"
                              y3="0.00953"
                              z3="0.032267"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.70502"
                              y3="1.992123"
                              z3="-0.780365"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.246021"
                              y3="1.887691"
                              z3="-0.797737"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.791238"
                              y3="0.32813"
                              z3="1.017814"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.851381"
                              y3="-0.982472"
                              z3="-0.155196"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.849292"
                              y3="0.703512"
                              z3="-0.701546"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.238744"
                              y3="-1.386547"
                              z3="-1.552994"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.151985"
                              y3="1.382874"
                              z3="1.554993"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.251129"
                              y3="2.294037"
                              z3="1.372868"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.160043"
                              y3="1.490442"
                              z3="1.638288"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.201654"
                              y3="1.0148"
                              z3="2.430795"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.251849"
                              y3="-1.42986"
                              z3="-1.634163"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.10306"
                              y3="-2.317469"
                              z3="-1.346139"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.137526"
                              y3="-1.063108"
                              z3="-2.4367"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.004798"
                              y3="-0.000565"
                              z3="-0.005796"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.003272"
                              y3="-1.710766"
                              z3="1.588072"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.01121"
                              y3="1.682782"
                              z3="-1.625914"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.911333"
                              y3="0.020772"
                              z3="0.0207"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.129221"
                              y3="-0.016866"
                              z3="-0.036953"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.83297"
                              y3="-1.073784"
                              z3="0.398725"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.211741"
                              y3="-1.103633"
                              z3="0.418509"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.947041"
                              y3="-0.003474"
                              z3="-0.006515"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.211168"
                              y3="1.090945"
                              z3="-0.442169"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.831439"
                              y3="1.051292"
                              z3="-0.444231"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.248412"
                              y3="-1.91379"
                              z3="0.747866"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.706649"
                              y3="-2.000479"
                              z3="0.771077"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.440008"
                              y3="0.008315"
                              z3="0.029785"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.705599"
                              y3="1.988342"
                              z3="-0.793589"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.246171"
                              y3="1.885894"
                              z3="-0.805671"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.791408"
                              y3="0.207556"
                              z3="1.046364"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.851778"
                              y3="-0.955944"
                              z3="-0.270345"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.84981"
                              y3="0.782366"
                              z3="-0.618265"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.234888"
                              y3="-1.392659"
                              z3="-1.546472"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.156548"
                              y3="1.38987"
                              z3="1.550083"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.24447"
                              y3="2.300939"
                              z3="1.362963"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.164939"
                              y3="1.49521"
                              z3="1.632016"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.197526"
                              y3="1.027478"
                              z3="2.428039"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.247806"
                              y3="-1.434964"
                              z3="-1.630769"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.104292"
                              y3="-2.32265"
                              z3="-1.331039"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.14515"
                              y3="-1.077067"
                              z3="-2.431339"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.00489"
                              y3="-0.000608"
                              z3="-0.006026"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.003872"
                              y3="-1.710338"
                              z3="1.588493"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.010911"
                              y3="1.683004"
                              z3="-1.625931"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.911397"
                              y3="0.020539"
                              z3="0.01964"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.129171"
                              y3="-0.016598"
                              z3="-0.036529"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.832925"
                              y3="-1.073381"
                              z3="0.399772"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.211599"
                              y3="-1.102671"
                              z3="0.420814"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.946961"
                              y3="-0.002662"
                              z3="-0.004963"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.211145"
                              y3="1.091051"
                              z3="-0.442015"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.831334"
                              y3="1.051229"
                              z3="-0.444396"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.24828"
                              y3="-1.912968"
                              z3="0.749798"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.706464"
                              y3="-1.998719"
                              z3="0.775426"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.440068"
                              y3="0.007636"
                              z3="0.028811"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.705542"
                              y3="1.988727"
                              z3="-0.792793"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.246083"
                              y3="1.885796"
                              z3="-0.80593"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.794872"
                              y3="0.205733"
                              z3="1.044174"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.849754"
                              y3="-0.956831"
                              z3="-0.273767"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.848911"
                              y3="0.781001"
                              z3="-0.620871"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.23414"
                              y3="-1.392439"
                              z3="-1.547013"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.157257"
                              y3="1.3897"
                              z3="1.550021"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.248399"
                              y3="2.299429"
                              z3="1.36658"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.165515"
                              y3="1.499107"
                              z3="1.628061"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.191527"
                              y3="1.023817"
                              z3="2.428698"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.247096"
                              y3="-1.440183"
                              z3="-1.627822"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.111044"
                              y3="-2.320841"
                              z3="-1.334356"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.14106"
                              y3="-1.073406"
                              z3="-2.432747"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.005019"
                              y3="-0.007759"
                              z3="-0.011548"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.012816"
                              y3="-1.541153"
                              z3="1.772054"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.003333"
                              y3="1.696505"
                              z3="-1.610042"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.91208"
                              y3="0.000058"
                              z3="-0.016078"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.129646"
                              y3="-0.008226"
                              z3="-0.007887"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.832866"
                              y3="-1.088398"
                              z3="0.371831"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.211622"
                              y3="-1.122565"
                              z3="0.379673"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.946603"
                              y3="-0.009067"
                              z3="-0.012719"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.210556"
                              y3="1.101066"
                              z3="-0.409105"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.830593"
                              y3="1.065828"
                              z3="-0.400732"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.248327"
                              y3="-1.94136"
                              z3="0.689954"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.706974"
                              y3="-2.034183"
                              z3="0.694261"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.440034"
                              y3="-0.004584"
                              z3="0.008477"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.704962"
                              y3="2.006876"
                              z3="-0.739055"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.244658"
                              y3="1.910753"
                              z3="-0.737249"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.804249"
                              y3="0.158011"
                              z3="1.027478"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.844083"
                              y3="-0.960085"
                              z3="-0.330316"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.845672"
                              y3="0.789507"
                              z3="-0.61855"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.200152"
                              y3="-1.412966"
                              z3="-1.54553"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.191747"
                              y3="1.393335"
                              z3="1.531497"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.209145"
                              y3="2.304976"
                              z3="1.347001"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.202054"
                              y3="1.495068"
                              z3="1.593822"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.147084"
                              y3="1.037112"
                              z3="2.418148"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.211469"
                              y3="-1.467387"
                              z3="-1.64293"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.147014"
                              y3="-2.337649"
                              z3="-1.319858"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.187976"
                              y3="-1.098593"
                              z3="-2.427466"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.00261"
                              y3="-0.002903"
                              z3="-0.008956"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.037798"
                              y3="-1.56707"
                              z3="1.744808"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.022377"
                              y3="1.652521"
                              z3="-1.65762"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.909209"
                              y3="-0.018338"
                              z3="0.008543"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.12812"
                              y3="0.00085"
                              z3="-0.021455"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.824276"
                              y3="-1.089375"
                              z3="0.334857"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.202374"
                              y3="-1.129697"
                              z3="0.348029"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.94289"
                              y3="-0.009219"
                              z3="-0.012065"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.213252"
                              y3="1.115046"
                              z3="-0.377132"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.833009"
                              y3="1.0864"
                              z3="-0.371212"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.233873"
                              y3="-1.942722"
                              z3="0.64055"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.692553"
                              y3="-2.048924"
                              z3="0.644975"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.436061"
                              y3="-0.011214"
                              z3="0.015839"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.712746"
                              y3="2.028504"
                              z3="-0.676099"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.251289"
                              y3="1.945096"
                              z3="-0.677394"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.79676"
                              y3="0.123477"
                              z3="1.039415"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.837299"
                              y3="-0.958793"
                              z3="-0.345942"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.84741"
                              y3="0.796347"
                              z3="-0.58914"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.20231"
                              y3="-1.430142"
                              z3="-1.523553"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.184707"
                              y3="1.421702"
                              z3="1.51227"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.204118"
                              y3="2.334999"
                              z3="1.308334"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.194851"
                              y3="1.514377"
                              z3="1.585684"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.168338"
                              y3="1.079841"
                              z3="2.399125"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.214096"
                              y3="-1.492455"
                              z3="-1.610314"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.153279"
                              y3="-2.350114"
                              z3="-1.29392"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.174775"
                              y3="-1.123073"
                              z3="-2.412499"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.001435"
                              y3="0.003008"
                              z3="0.001069"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.051341"
                              y3="-1.610354"
                              z3="1.703794"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.008842"
                              y3="1.616492"
                              z3="-1.6864"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.905003"
                              y3="-0.010461"
                              z3="0.007879"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.124872"
                              y3="0.00549"
                              z3="-0.00728"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.818262"
                              y3="-1.095021"
                              z3="0.317181"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.196453"
                              y3="-1.136438"
                              z3="0.326939"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.936338"
                              y3="-0.008577"
                              z3="-0.011327"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.207695"
                              y3="1.123563"
                              z3="-0.352047"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.827733"
                              y3="1.096546"
                              z3="-0.338028"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.227081"
                              y3="-1.951758"
                              z3="0.609661"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.687213"
                              y3="-2.06142"
                              z3="0.603191"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.42962"
                              y3="-0.01289"
                              z3="0.009939"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.707662"
                              y3="2.04074"
                              z3="-0.638181"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.244097"
                              y3="1.959068"
                              z3="-0.631187"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.795523"
                              y3="0.108016"
                              z3="1.033028"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.827388"
                              y3="-0.955993"
                              z3="-0.366417"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.839433"
                              y3="0.801216"
                              z3="-0.587055"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.19273"
                              y3="-1.441286"
                              z3="-1.499809"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.186432"
                              y3="1.447505"
                              z3="1.501651"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.199252"
                              y3="2.359395"
                              z3="1.287065"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.196898"
                              y3="1.538499"
                              z3="1.573117"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.166768"
                              y3="1.114971"
                              z3="2.391849"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.20423"
                              y3="-1.504399"
                              z3="-1.588049"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.162104"
                              y3="-2.360762"
                              z3="-1.265416"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.186241"
                              y3="-1.140029"
                              z3="-2.390037"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.00196"
                              y3="0.00338"
                              z3="0.002605"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.040768"
                              y3="-1.622142"
                              z3="1.689891"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.027871"
                              y3="1.611849"
                              z3="-1.688935"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.904721"
                              y3="0.001463"
                              z3="0.003317"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.123452"
                              y3="0.002011"
                              z3="-0.003095"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.819421"
                              y3="-1.100266"
                              z3="0.312442"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.197872"
                              y3="-1.13987"
                              z3="0.3179"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.935346"
                              y3="-0.008067"
                              z3="-0.0120"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.204722"
                              y3="1.126134"
                              z3="-0.34141"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.824782"
                              y3="1.096612"
                              z3="-0.325978"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.230393"
                              y3="-1.961147"
                              z3="0.597003"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.691051"
                              y3="-2.066808"
                              z3="0.58397"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.428757"
                              y3="-0.0099"
                              z3="0.007996"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.703188"
                              y3="2.046413"
                              z3="-0.62007"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.239745"
                              y3="1.960276"
                              z3="-0.611791"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.795467"
                              y3="0.10992"
                              z3="1.031104"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.827881"
                              y3="-0.951661"
                              z3="-0.370665"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.836625"
                              y3="0.806069"
                              z3="-0.587992"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.193875"
                              y3="-1.448391"
                              z3="-1.490989"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.18469"
                              y3="1.455708"
                              z3="1.495512"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.202621"
                              y3="2.36579"
                              z3="1.277097"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.195171"
                              y3="1.548795"
                              z3="1.565831"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.167639"
                              y3="1.127618"
                              z3="2.387547"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.205536"
                              y3="-1.511217"
                              z3="-1.577665"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.160257"
                              y3="-2.367634"
                              z3="-1.253825"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.184237"
                              y3="-1.149814"
                              z3="-2.382669"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.002298"
                              y3="0.002998"
                              z3="0.001625"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.031353"
                              y3="-1.629612"
                              z3="1.6766"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.041043"
                              y3="1.616617"
                              z3="-1.685019"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.904786"
                              y3="0.0109"
                              z3="0.000594"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.122416"
                              y3="-0.001759"
                              z3="-0.001864"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.8211"
                              y3="-1.104709"
                              z3="0.307312"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.199586"
                              y3="-1.142638"
                              z3="0.310437"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.935215"
                              y3="-0.007661"
                              z3="-0.012022"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.202793"
                              y3="1.128393"
                              z3="-0.331266"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.822885"
                              y3="1.096522"
                              z3="-0.315888"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.233832"
                              y3="-1.969246"
                              z3="0.584877"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.694633"
                              y3="-2.071105"
                              z3="0.568178"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.428699"
                              y3="-0.007534"
                              z3="0.006932"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.699998"
                              y3="2.051665"
                              z3="-0.602199"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.237265"
                              y3="1.961654"
                              z3="-0.594959"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.795774"
                              y3="0.116305"
                              z3="1.029551"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.829065"
                              y3="-0.949932"
                              z3="-0.36907"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.835032"
                              y3="0.807285"
                              z3="-0.591846"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.196514"
                              y3="-1.455997"
                              z3="-1.484142"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.182569"
                              y3="1.461494"
                              z3="1.488692"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.205291"
                              y3="2.37036"
                              z3="1.266295"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.193046"
                              y3="1.555571"
                              z3="1.558706"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.170127"
                              y3="1.13929"
                              z3="2.382667"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.208451"
                              y3="-1.520905"
                              z3="-1.566205"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.159795"
                              y3="-2.373778"
                              z3="-1.244557"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.177228"
                              y3="-1.15906"
                              z3="-2.378299"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.002482"
                              y3="0.002677"
                              z3="-0.00012"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.02975"
                              y3="-1.631474"
                              z3="1.669464"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.041585"
                              y3="1.625345"
                              z3="-1.678775"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.905034"
                              y3="0.012095"
                              z3="0.001463"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.122324"
                              y3="-0.003151"
                              z3="-0.003467"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.821849"
                              y3="-1.106225"
                              z3="0.303217"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.20026"
                              y3="-1.143903"
                              z3="0.30687"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.935752"
                              y3="-0.00776"
                              z3="-0.011459"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.202891"
                              y3="1.129369"
                              z3="-0.326279"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.823038"
                              y3="1.096833"
                              z3="-0.312181"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.234839"
                              y3="-1.972046"
                              z3="0.577551"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.695474"
                              y3="-2.073136"
                              z3="0.561505"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.42923"
                              y3="-0.007334"
                              z3="0.007394"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.699876"
                              y3="2.054044"
                              z3="-0.59285"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.237876"
                              y3="1.963196"
                              z3="-0.588246"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.796085"
                              y3="0.123614"
                              z3="1.029238"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.829937"
                              y3="-0.952045"
                              z3="-0.362271"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.835379"
                              y3="0.803753"
                              z3="-0.596603"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.198286"
                              y3="-1.459807"
                              z3="-1.481622"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.181762"
                              y3="1.463356"
                              z3="1.484985"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.204364"
                              y3="2.372292"
                              z3="1.259482"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.192334"
                              y3="1.556097"
                              z3="1.555596"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.172447"
                              y3="1.146198"
                              z3="2.380186"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.21038"
                              y3="-1.527959"
                              z3="-1.559135"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.161787"
                              y3="-2.375747"
                              z3="-1.240951"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.170632"
                              y3="-1.163162"
                              z3="-2.377863"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.002686"
                              y3="0.002575"
                              z3="-0.001227"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.031962"
                              y3="-1.63156"
                              z3="1.666243"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.036889"
                              y3="1.633289"
                              z3="-1.672882"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.905209"
                              y3="0.009434"
                              z3="0.003602"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.122793"
                              y3="-0.003162"
                              z3="-0.005685"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.821951"
                              y3="-1.106441"
                              z3="0.29996"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.200326"
                              y3="-1.144592"
                              z3="0.30501"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.936433"
                              y3="-0.008203"
                              z3="-0.010933"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.203845"
                              y3="1.129535"
                              z3="-0.324582"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.824076"
                              y3="1.097223"
                              z3="-0.31196"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.234495"
                              y3="-1.972364"
                              z3="0.573005"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.694915"
                              y3="-2.074276"
                              z3="0.558952"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.429854"
                              y3="-0.008061"
                              z3="0.008619"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.701088"
                              y3="2.054678"
                              z3="-0.589089"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.239583"
                              y3="1.964406"
                              z3="-0.587224"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.796103"
                              y3="0.13185"
                              z3="1.029491"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.830594"
                              y3="-0.955925"
                              z3="-0.352571"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.836481"
                              y3="0.797844"
                              z3="-0.601955"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.199114"
                              y3="-1.460741"
                              z3="-1.481275"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.181855"
                              y3="1.463413"
                              z3="1.483806"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.200906"
                              y3="2.373112"
                              z3="1.255231"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.192618"
                              y3="1.553257"
                              z3="1.555499"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.174481"
                              y3="1.150807"
                              z3="2.379789"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.211253"
                              y3="-1.531438"
                              z3="-1.555867"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.164043"
                              y3="-2.375214"
                              z3="-1.239977"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.166604"
                              y3="-1.164326"
                              z3="-2.37885"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.002907"
                              y3="0.002555"
                              z3="-0.0013"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.034266"
                              y3="-1.631935"
                              z3="1.665306"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.033034"
                              y3="1.637161"
                              z3="-1.669589"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.905208"
                              y3="0.007036"
                              z3="0.005164"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.123347"
                              y3="-0.002865"
                              z3="-0.007117"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.821842"
                              y3="-1.106518"
                              z3="0.297787"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.200257"
                              y3="-1.145119"
                              z3="0.303692"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.936877"
                              y3="-0.008661"
                              z3="-0.010767"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.204663"
                              y3="1.12944"
                              z3="-0.324227"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.824959"
                              y3="1.09748"
                              z3="-0.312527"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.233978"
                              y3="-1.972334"
                              z3="0.570197"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.694284"
                              y3="-2.075138"
                              z3="0.55731"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.430247"
                              y3="-0.008636"
                              z3="0.009754"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.702165"
                              y3="2.054703"
                              z3="-0.587851"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.240774"
                              y3="1.965024"
                              z3="-0.58763"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.79583"
                              y3="0.139777"
                              z3="1.02966"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.831108"
                              y3="-0.959415"
                              z3="-0.343339"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.837361"
                              y3="0.792313"
                              z3="-0.606993"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.199466"
                              y3="-1.460164"
                              z3="-1.481614"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.182113"
                              y3="1.463057"
                              z3="1.484069"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.196802"
                              y3="2.373627"
                              z3="1.252366"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.193079"
                              y3="1.549575"
                              z3="1.557232"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.176675"
                              y3="1.154256"
                              z3="2.380386"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.211608"
                              y3="-1.531307"
                              z3="-1.55566"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.164365"
                              y3="-2.374144"
                              z3="-1.239547"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.165792"
                              y3="-1.164647"
                              z3="-2.379635"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.003299"
                              y3="0.002386"
                              z3="-0.000797"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.036984"
                              y3="-1.633721"
                              z3="1.664164"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.029013"
                              y3="1.64072"
                              z3="-1.665814"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.905085"
                              y3="0.004689"
                              z3="0.007098"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.1242"
                              y3="-0.00269"
                              z3="-0.008799"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.821763"
                              y3="-1.107092"
                              z3="0.294469"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.200299"
                              y3="-1.146138"
                              z3="0.301155"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.937422"
                              y3="-0.009353"
                              z3="-0.010728"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.205671"
                              y3="1.129371"
                              z3="-0.323388"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.826056"
                              y3="1.097774"
                              z3="-0.312776"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.233516"
                              y3="-1.973025"
                              z3="0.565529"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.693722"
                              y3="-2.076755"
                              z3="0.553582"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.430732"
                              y3="-0.009114"
                              z3="0.011467"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.70345"
                              y3="2.054921"
                              z3="-0.585517"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.24199"
                              y3="1.965706"
                              z3="-0.587226"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.795167"
                              y3="0.155214"
                              z3="1.029351"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.832059"
                              y3="-0.965053"
                              z3="-0.326556"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.838478"
                              y3="0.78258"
                              z3="-0.616754"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.20027"
                              y3="-1.458732"
                              z3="-1.482275"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.182214"
                              y3="1.462522"
                              z3="1.484947"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.189083"
                              y3="2.374652"
                              z3="1.246926"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.193494"
                              y3="1.542519"
                              z3="1.561673"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.181997"
                              y3="1.160715"
                              z3="2.381401"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.212435"
                              y3="-1.528357"
                              z3="-1.557298"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.162059"
                              y3="-2.372804"
                              z3="-1.238249"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.166599"
                              y3="-1.165815"
                              z3="-2.380454"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.003759"
                              y3="0.002027"
                              z3="0.000229"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.038842"
                              y3="-1.637109"
                              z3="1.662661"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.027158"
                              y3="1.642901"
                              z3="-1.662412"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.904859"
                              y3="0.003724"
                              z3="0.008574"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.125039"
                              y3="-0.002878"
                              z3="-0.00991"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.821825"
                              y3="-1.108211"
                              z3="0.290945"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.200531"
                              y3="-1.147512"
                              z3="0.297836"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.937884"
                              y3="-0.010131"
                              z3="-0.01081"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.206486"
                              y3="1.129504"
                              z3="-0.321487"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.826952"
                              y3="1.098094"
                              z3="-0.311678"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.233438"
                              y3="-1.974685"
                              z3="0.559863"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.693622"
                              y3="-2.078923"
                              z3="0.54792"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.431162"
                              y3="-0.009384"
                              z3="0.012892"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.70445"
                              y3="2.055553"
                              z3="-0.58153"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.242716"
                              y3="1.9664"
                              z3="-0.584681"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.794506"
                              y3="0.177732"
                              z3="1.027256"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.833113"
                              y3="-0.972277"
                              z3="-0.303669"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.839378"
                              y3="0.768787"
                              z3="-0.631813"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.201241"
                              y3="-1.456716"
                              z3="-1.483238"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.182277"
                              y3="1.461899"
                              z3="1.486232"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.17769"
                              y3="2.37618"
                              z3="1.239061"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.193849"
                              y3="1.532224"
                              z3="1.569074"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.190775"
                              y3="1.169947"
                              z3="2.382204"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.213436"
                              y3="-1.521899"
                              z3="-1.561679"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.15609"
                              y3="-2.371907"
                              z3="-1.23582"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.170307"
                              y3="-1.168219"
                              z3="-2.380888"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.004063"
                              y3="0.00156"
                              z3="0.001149"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.039024"
                              y3="-1.640916"
                              z3="1.660976"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.028662"
                              y3="1.642817"
                              z3="-1.660873"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.904624"
                              y3="0.004937"
                              z3="0.009196"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.125384"
                              y3="-0.003558"
                              z3="-0.010074"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.822026"
                              y3="-1.109554"
                              z3="0.288455"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.200873"
                              y3="-1.148741"
                              z3="0.29494"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.938023"
                              y3="-0.01065"
                              z3="-0.010861"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.206649"
                              y3="1.12987"
                              z3="-0.31883"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.827178"
                              y3="1.098284"
                              z3="-0.309269"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.233844"
                              y3="-1.976851"
                              z3="0.555157"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.694131"
                              y3="-2.080778"
                              z3="0.542403"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.431318"
                              y3="-0.009234"
                              z3="0.013453"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.704603"
                              y3="2.056557"
                              z3="-0.576629"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.242577"
                              y3="1.966926"
                              z3="-0.580246"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.794095"
                              y3="0.20072"
                              z3="1.023576"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.833834"
                              y3="-0.9786"
                              z3="-0.281675"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.839577"
                              y3="0.754996"
                              z3="-0.647823"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.202202"
                              y3="-1.454998"
                              z3="-1.484318"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.182009"
                              y3="1.461308"
                              z3="1.487314"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.16647"
                              y3="2.377623"
                              z3="1.231258"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.193617"
                              y3="1.521907"
                              z3="1.57755"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.201114"
                              y3="1.178743"
                              z3="2.381924"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.214395"
                              y3="-1.513772"
                              z3="-1.567754"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.147607"
                              y3="-2.372148"
                              z3="-1.233108"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.175853"
                              y3="-1.171327"
                              z3="-2.380761"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.004064"
                              y3="0.001295"
                              z3="0.001401"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.038008"
                              y3="-1.643144"
                              z3="1.659757"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.031878"
                              y3="1.641518"
                              z3="-1.661211"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.904503"
                              y3="0.007005"
                              z3="0.008971"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.125102"
                              y3="-0.004304"
                              z3="-0.009453"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.822164"
                              y3="-1.110397"
                              z3="0.28794"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.201059"
                              y3="-1.149305"
                              z3="0.293825"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.937825"
                              y3="-0.010782"
                              z3="-0.010745"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.206211"
                              y3="1.130226"
                              z3="-0.316656"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.826785"
                              y3="1.098288"
                              z3="-0.306878"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.234296"
                              y3="-1.978322"
                              z3="0.553369"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.694761"
                              y3="-2.081542"
                              z3="0.539732"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.431164"
                              y3="-0.008946"
                              z3="0.0130"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.704035"
                              y3="2.057368"
                              z3="-0.573073"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.24195"
                              y3="1.967158"
                              z3="-0.576329"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.794189"
                              y3="0.215769"
                              z3="1.019871"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.833857"
                              y3="-0.982263"
                              z3="-0.268465"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.839038"
                              y3="0.745981"
                              z3="-0.659211"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.202534"
                              y3="-1.45415"
                              z3="-1.485275"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.181719"
                              y3="1.460777"
                              z3="1.487878"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.159822"
                              y3="2.378355"
                              z3="1.22697"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.19313"
                              y3="1.515533"
                              z3="1.583829"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.208714"
                              y3="1.183172"
                              z3="2.380806"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.214676"
                              y3="-1.507692"
                              z3="-1.572965"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.140906"
                              y3="-2.373077"
                              z3="-1.231581"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.180796"
                              y3="-1.173402"
                              z3="-2.380379"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.003878"
                              y3="0.001294"
                              z3="0.001065"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.037021"
                              y3="-1.643705"
                              z3="1.658952"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.034256"
                              y3="1.640571"
                              z3="-1.662131"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.904509"
                              y3="0.008449"
                              z3="0.008685"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.124572"
                              y3="-0.004848"
                              z3="-0.008922"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.822144"
                              y3="-1.110729"
                              z3="0.288275"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.201033"
                              y3="-1.149419"
                              z3="0.293859"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.937531"
                              y3="-0.010744"
                              z3="-0.010524"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.205641"
                              y3="1.130408"
                              z3="-0.315436"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.826261"
                              y3="1.098171"
                              z3="-0.305444"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.234466"
                              y3="-1.978936"
                              z3="0.553287"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.695098"
                              y3="-2.081587"
                              z3="0.539335"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.430902"
                              y3="-0.008706"
                              z3="0.012438"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.703338"
                              y3="2.05779"
                              z3="-0.571235"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.24144"
                              y3="1.967229"
                              z3="-0.574133"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.794396"
                              y3="0.224061"
                              z3="1.017312"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.833563"
                              y3="-0.984105"
                              z3="-0.261716"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.838349"
                              y3="0.741005"
                              z3="-0.665897"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.202509"
                              y3="-1.453914"
                              z3="-1.486035"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.181373"
                              y3="1.460279"
                              z3="1.488097"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.157606"
                              y3="2.378443"
                              z3="1.225868"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.192533"
                              y3="1.512954"
                              z3="1.587468"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.213023"
                              y3="1.183758"
                              z3="2.379599"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.214602"
                              y3="-1.504763"
                              z3="-1.576001"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.137557"
                              y3="-2.373851"
                              z3="-1.231412"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.18351"
                              y3="-1.173985"
                              z3="-2.380224"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.003762"
                              y3="-0.00588"
                              z3="-0.003006"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.018704"
                              y3="-1.467226"
                              z3="1.83747"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.053963"
                              y3="1.654777"
                              z3="-1.644766"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.904803"
                              y3="-0.010137"
                              z3="-0.029209"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.124651"
                              y3="-0.001817"
                              z3="0.022118"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.822232"
                              y3="-1.123635"
                              z3="0.259812"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.201085"
                              y3="-1.165696"
                              z3="0.251029"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.937413"
                              y3="-0.017621"
                              z3="-0.018794"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.205317"
                              y3="1.134912"
                              z3="-0.280804"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.82596"
                              y3="1.105571"
                              z3="-0.258867"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.234829"
                              y3="-2.002035"
                              z3="0.492042"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.695283"
                              y3="-2.10881"
                              z3="0.45467"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.431002"
                              y3="-0.019836"
                              z3="-0.009681"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.702814"
                              y3="2.0683"
                              z3="-0.515219"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.240745"
                              y3="1.982491"
                              z3="-0.501266"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.804403"
                              y3="0.177917"
                              z3="0.999721"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.82884"
                              y3="-0.986849"
                              z3="-0.320754"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.833871"
                              y3="0.751993"
                              z3="-0.666321"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.167527"
                              y3="-1.473696"
                              z3="-1.48264"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.216545"
                              y3="1.463356"
                              z3="1.469601"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.120264"
                              y3="2.381889"
                              z3="1.205858"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.22973"
                              y3="1.50962"
                              z3="1.551773"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.165013"
                              y3="1.196572"
                              z3="2.369802"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.17768"
                              y3="-1.530231"
                              z3="-1.591218"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.172287"
                              y3="-2.389973"
                              z3="-1.214459"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.233908"
                              y3="-1.198835"
                              z3="-2.37176"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.005671"
                              y3="-0.000687"
                              z3="-0.000288"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.067222"
                              y3="-1.485824"
                              z3="1.817708"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.031183"
                              y3="1.611016"
                              z3="-1.690529"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.902613"
                              y3="-0.027818"
                              z3="-0.006644"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.123551"
                              y3="0.006739"
                              z3="0.008566"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.814299"
                              y3="-1.12076"
                              z3="0.225888"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.192489"
                              y3="-1.169405"
                              z3="0.218603"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.934037"
                              y3="-0.017867"
                              z3="-0.019975"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.207936"
                              y3="1.144841"
                              z3="-0.248985"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.828395"
                              y3="1.121106"
                              z3="-0.229565"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.221699"
                              y3="-1.998791"
                              z3="0.445603"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.681939"
                              y3="-2.117886"
                              z3="0.402964"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.427378"
                              y3="-0.025839"
                              z3="-0.004352"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.710231"
                              y3="2.082811"
                              z3="-0.451721"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.247413"
                              y3="2.008339"
                              z3="-0.440531"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.796629"
                              y3="0.144007"
                              z3="1.011004"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.822976"
                              y3="-0.985212"
                              z3="-0.33867"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.835966"
                              y3="0.761175"
                              z3="-0.638267"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.168228"
                              y3="-1.489234"
                              z3="-1.460978"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.212216"
                              y3="1.489271"
                              z3="1.450249"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.113937"
                              y3="2.40718"
                              z3="1.169989"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.224538"
                              y3="1.528022"
                              z3="1.542245"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.180188"
                              y3="1.234822"
                              z3="2.349369"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.178686"
                              y3="-1.551134"
                              z3="-1.562773"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.177176"
                              y3="-2.401412"
                              z3="-1.188244"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.226027"
                              y3="-1.222339"
                              z3="-2.355537"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.009295"
                              y3="0.006446"
                              z3="0.010104"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.085295"
                              y3="-1.522194"
                              z3="1.786394"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.060795"
                              y3="1.581366"
                              z3="-1.712169"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.898622"
                              y3="-0.025747"
                              z3="-0.00949"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.121097"
                              y3="0.013364"
                              z3="0.026694"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.806836"
                              y3="-1.1201"
                              z3="0.217449"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.18492"
                              y3="-1.172547"
                              z3="0.203727"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.927779"
                              y3="-0.018877"
                              z3="-0.020932"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.204549"
                              y3="1.148936"
                              z3="-0.23042"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.825412"
                              y3="1.128442"
                              z3="-0.200847"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.212177"
                              y3="-1.998031"
                              z3="0.42997"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.673295"
                              y3="-2.124352"
                              z3="0.371158"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.421092"
                              y3="-0.030447"
                              z3="-0.014997"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.708747"
                              y3="2.087104"
                              z3="-0.426885"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.244599"
                              y3="2.018181"
                              z3="-0.402992"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.796631"
                              y3="0.130387"
                              z3="0.999249"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.81242"
                              y3="-0.987587"
                              z3="-0.359636"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.827701"
                              y3="0.760848"
                              z3="-0.644582"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.152934"
                              y3="-1.49472"
                              z3="-1.441566"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.221354"
                              y3="1.509341"
                              z3="1.442987"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.101829"
                              y3="2.426327"
                              z3="1.157442"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.234259"
                              y3="1.544431"
                              z3="1.530398"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.167917"
                              y3="1.259659"
                              z3="2.344754"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.162495"
                              y3="-1.556006"
                              z3="-1.551186"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.188979"
                              y3="-2.407487"
                              z3="-1.165263"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.248357"
                              y3="-1.231613"
                              z3="-2.334231"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.009678"
                              y3="0.007346"
                              z3="0.012751"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.076719"
                              y3="-1.538957"
                              z3="1.770527"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.083125"
                              y3="1.573571"
                              z3="-1.716351"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.898568"
                              y3="-0.013237"
                              z3="-0.014884"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.119749"
                              y3="0.01109"
                              z3="0.035186"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.807361"
                              y3="-1.123738"
                              z3="0.215256"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.185752"
                              y3="-1.174498"
                              z3="0.196292"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.926592"
                              y3="-0.018417"
                              z3="-0.022246"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.201916"
                              y3="1.150327"
                              z3="-0.221146"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.822823"
                              y3="1.128066"
                              z3="-0.187515"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.214732"
                              y3="-2.004016"
                              z3="0.423066"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.676287"
                              y3="-2.126948"
                              z3="0.354827"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.420069"
                              y3="-0.027957"
                              z3="-0.019857"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.705029"
                              y3="2.090138"
                              z3="-0.412543"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.241033"
                              y3="2.01862"
                              z3="-0.382252"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.797723"
                              y3="0.133845"
                              z3="0.99365"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.812186"
                              y3="-0.984616"
                              z3="-0.365379"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.824075"
                              y3="0.764038"
                              z3="-0.650454"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.152432"
                              y3="-1.500197"
                              z3="-1.432706"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.222112"
                              y3="1.516846"
                              z3="1.437838"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.105541"
                              y3="2.431768"
                              z3="1.151322"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.235351"
                              y3="1.555873"
                              z3="1.521122"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.163019"
                              y3="1.268538"
                              z3="2.341693"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.161934"
                              y3="-1.55805"
                              z3="-1.544829"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.184825"
                              y3="-2.414029"
                              z3="-1.15333"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.252221"
                              y3="-1.240286"
                              z3="-2.32491"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.009548"
                              y3="0.006673"
                              z3="0.012196"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.065657"
                              y3="-1.551036"
                              z3="1.756216"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.098158"
                              y3="1.573625"
                              z3="-1.716163"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.899193"
                              y3="-0.00155"
                              z3="-0.018438"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.119162"
                              y3="0.007486"
                              z3="0.039474"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.809741"
                              y3="-1.127337"
                              z3="0.212288"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.188208"
                              y3="-1.175709"
                              z3="0.190474"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.926921"
                              y3="-0.017438"
                              z3="-0.022523"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.200217"
                              y3="1.151642"
                              z3="-0.21229"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.821149"
                              y3="1.126888"
                              z3="-0.176802"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.219296"
                              y3="-2.010236"
                              z3="0.41542"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.680858"
                              y3="-2.12833"
                              z3="0.342154"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.420487"
                              y3="-0.024673"
                              z3="-0.022585"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.701846"
                              y3="2.093383"
                              z3="-0.398057"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.238712"
                              y3="2.018307"
                              z3="-0.364344"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.799466"
                              y3="0.142699"
                              z3="0.989626"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.813799"
                              y3="-0.98226"
                              z3="-0.364416"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.822104"
                              y3="0.765248"
                              z3="-0.657457"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.156146"
                              y3="-1.506508"
                              z3="-1.426336"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.220431"
                              y3="1.521393"
                              z3="1.432114"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.112684"
                              y3="2.434251"
                              z3="1.145307"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.233803"
                              y3="1.565653"
                              z3="1.511719"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.160854"
                              y3="1.274829"
                              z3="2.338069"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.165925"
                              y3="-1.561541"
                              z3="-1.537673"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.177843"
                              y3="-2.420522"
                              z3="-1.143508"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.248848"
                              y3="-1.249815"
                              z3="-2.319338"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.009432"
                              y3="0.005884"
                              z3="0.010063"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.05975"
                              y3="-1.556693"
                              z3="1.746643"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.101544"
                              y3="1.58002"
                              z3="-1.71268"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.899761"
                              y3="0.002863"
                              z3="-0.01924"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.119459"
                              y3="0.005287"
                              z3="0.039865"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.811812"
                              y3="-1.129068"
                              z3="0.209155"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.190198"
                              y3="-1.176234"
                              z3="0.187248"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.928004"
                              y3="-0.016826"
                              z3="-0.02187"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.200087"
                              y3="1.152457"
                              z3="-0.206566"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.821058"
                              y3="1.126239"
                              z3="-0.171348"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.222281"
                              y3="-2.013474"
                              z3="0.408907"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.68366"
                              y3="-2.128994"
                              z3="0.335523"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.421561"
                              y3="-0.023021"
                              z3="-0.023037"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.70085"
                              y3="2.095427"
                              z3="-0.388433"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.238705"
                              y3="2.018407"
                              z3="-0.355086"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.801151"
                              y3="0.153204"
                              z3="0.987454"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.815413"
                              y3="-0.983026"
                              z3="-0.357323"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.822003"
                              y3="0.762058"
                              z3="-0.664697"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.159895"
                              y3="-1.510629"
                              z3="-1.423382"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.218944"
                              y3="1.522939"
                              z3="1.42835"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.116913"
                              y3="2.434842"
                              z3="1.141419"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.232358"
                              y3="1.570022"
                              z3="1.50583"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.160228"
                              y3="1.278566"
                              z3="2.335812"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.170032"
                              y3="-1.565157"
                              z3="-1.531946"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.173852"
                              y3="-2.423764"
                              z3="-1.137628"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.243089"
                              y3="-1.256208"
                              z3="-2.317902"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.009558"
                              y3="0.005489"
                              z3="0.007681"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.057927"
                              y3="-1.559416"
                              z3="1.739585"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.098624"
                              y3="1.5903"
                              z3="-1.706676"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.900031"
                              y3="0.002001"
                              z3="-0.019057"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.120352"
                              y3="0.004377"
                              z3="0.038549"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.813209"
                              y3="-1.129669"
                              z3="0.205724"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.191521"
                              y3="-1.176674"
                              z3="0.184966"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.929325"
                              y3="-0.016754"
                              z3="-0.02095"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.200957"
                              y3="1.15284"
                              z3="-0.202942"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.822002"
                              y3="1.12613"
                              z3="-0.168947"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.223642"
                              y3="-2.014744"
                              z3="0.402805"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.684838"
                              y3="-2.12973"
                              z3="0.331476"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.422817"
                              y3="-0.022738"
                              z3="-0.02233"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.701389"
                              y3="2.096518"
                              z3="-0.382079"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.240134"
                              y3="2.018965"
                              z3="-0.351156"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.802638"
                              y3="0.166752"
                              z3="0.985642"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.816759"
                              y3="-0.986756"
                              z3="-0.344463"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.822845"
                              y3="0.754238"
                              z3="-0.67408"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.162581"
                              y3="-1.51277"
                              z3="-1.422206"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.21841"
                              y3="1.523031"
                              z3="1.426382"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.117363"
                              y3="2.43489"
                              z3="1.138837"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.2319"
                              y3="1.570309"
                              z3="1.50271"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.159839"
                              y3="1.281692"
                              z3="2.33507"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.173029"
                              y3="-1.567943"
                              z3="-1.527732"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.172281"
                              y3="-2.424406"
                              z3="-1.133253"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.237991"
                              y3="-1.260812"
                              z3="-2.31843"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.009896"
                              y3="0.005605"
                              z3="0.006734"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.059529"
                              y3="-1.560405"
                              z3="1.736704"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.094677"
                              y3="1.597099"
                              z3="-1.70223"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.899826"
                              y3="-0.001051"
                              z3="-0.018739"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.121161"
                              y3="0.004616"
                              z3="0.03703"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.813396"
                              y3="-1.129639"
                              z3="0.20299"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.191753"
                              y3="-1.177115"
                              z3="0.183188"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.930007"
                              y3="-0.017093"
                              z3="-0.020546"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.201911"
                              y3="1.152895"
                              z3="-0.201652"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.823022"
                              y3="1.126495"
                              z3="-0.168744"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.223337"
                              y3="-2.014697"
                              z3="0.398662"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.684513"
                              y3="-2.130528"
                              z3="0.328879"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.423449"
                              y3="-0.023215"
                              z3="-0.021248"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.702508"
                              y3="2.096775"
                              z3="-0.379314"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.241491"
                              y3="2.019689"
                              z3="-0.350686"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.803025"
                              y3="0.17843"
                              z3="0.984422"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.817405"
                              y3="-0.990906"
                              z3="-0.331892"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.823648"
                              y3="0.746055"
                              z3="-0.682016"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.163426"
                              y3="-1.512741"
                              z3="-1.422185"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.218602"
                              y3="1.522663"
                              z3="1.426428"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.114669"
                              y3="2.435005"
                              z3="1.137323"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.232171"
                              y3="1.567843"
                              z3="1.503095"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.160302"
                              y3="1.284145"
                              z3="2.335583"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.173962"
                              y3="-1.567739"
                              z3="-1.52702"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.171336"
                              y3="-2.423504"
                              z3="-1.130443"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.237012"
                              y3="-1.26356"
                              z3="-2.319192"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.010444"
                              y3="0.005824"
                              z3="0.006433"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.062513"
                              y3="-1.562338"
                              z3="1.734135"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.090959"
                              y3="1.602974"
                              z3="-1.697702"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.899313"
                              y3="-0.0045"
                              z3="-0.018505"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.122061"
                              y3="0.005135"
                              z3="0.035186"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.813192"
                              y3="-1.129722"
                              z3="0.199177"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.191704"
                              y3="-1.177802"
                              z3="0.180211"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.930505"
                              y3="-0.017604"
                              z3="-0.020325"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.202969"
                              y3="1.15303"
                              z3="-0.200049"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.824157"
                              y3="1.127159"
                              z3="-0.168403"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.222556"
                              y3="-2.014748"
                              z3="0.393015"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.683814"
                              y3="-2.131734"
                              z3="0.324358"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.423919"
                              y3="-0.02372"
                              z3="-0.019751"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.70392"
                              y3="2.097139"
                              z3="-0.375571"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.242787"
                              y3="2.020696"
                              z3="-0.34958"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.802936"
                              y3="0.195906"
                              z3="0.982321"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.818144"
                              y3="-0.996527"
                              z3="-0.313312"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.824389"
                              y3="0.734069"
                              z3="-0.693587"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.164244"
                              y3="-1.511972"
                              z3="-1.422384"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.218723"
                              y3="1.522244"
                              z3="1.427216"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.109578"
                              y3="2.435316"
                              z3="1.134637"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.232357"
                              y3="1.56324"
                              z3="1.5057"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.162561"
                              y3="1.288033"
                              z3="2.336455"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.17475"
                              y3="-1.564429"
                              z3="-1.528833"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.167457"
                              y3="-2.422426"
                              z3="-1.126112"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.238882"
                              y3="-1.268122"
                              z3="-2.319599"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.01111"
                              y3="0.005853"
                              z3="0.006656"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.065906"
                              y3="-1.566297"
                              z3="1.731039"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.088741"
                              y3="1.607347"
                              z3="-1.693321"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.898623"
                              y3="-0.006802"
                              z3="-0.018279"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.122941"
                              y3="0.00551"
                              z3="0.0331"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.812892"
                              y3="-1.130222"
                              z3="0.193894"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.191665"
                              y3="-1.178706"
                              z3="0.175648"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.930866"
                              y3="-0.018086"
                              z3="-0.020091"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.203944"
                              y3="1.153456"
                              z3="-0.197129"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.825221"
                              y3="1.127992"
                              z3="-0.166992"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.221877"
                              y3="-2.015538"
                              z3="0.384867"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.6833"
                              y3="-2.133271"
                              z3="0.316988"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.424292"
                              y3="-0.023768"
                              z3="-0.017883"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.705288"
                              y3="2.098005"
                              z3="-0.369224"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.243719"
                              y3="2.02188"
                              z3="-0.346216"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.802541"
                              y3="0.222708"
                              z3="0.978179"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.819225"
                              y3="-1.003539"
                              z3="-0.28588"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.824861"
                              y3="0.7166"
                              z3="-0.710923"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.165834"
                              y3="-1.510797"
                              z3="-1.422846"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.218192"
                              y3="1.52168"
                              z3="1.428495"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.102114"
                              y3="2.435611"
                              z3="1.129729"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.231769"
                              y3="1.556115"
                              z3="1.511229"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.168312"
                              y3="1.293995"
                              z3="2.337102"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.176117"
                              y3="-1.556408"
                              z3="-1.53447"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.157442"
                              y3="-2.421977"
                              z3="-1.119267"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.244338"
                              y3="-1.276218"
                              z3="-2.319275"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.011614"
                              y3="0.005478"
                              z3="0.007139"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.068111"
                              y3="-1.571918"
                              z3="1.727624"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.08943"
                              y3="1.608697"
                              z3="-1.690478"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.898081"
                              y3="-0.006238"
                              z3="-0.017961"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.12343"
                              y3="0.005326"
                              z3="0.031417"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.812778"
                              y3="-1.131165"
                              z3="0.188399"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.191828"
                              y3="-1.179525"
                              z3="0.170697"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.931017"
                              y3="-0.01825"
                              z3="-0.019555"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.204402"
                              y3="1.154216"
                              z3="-0.192781"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.825781"
                              y3="1.128659"
                              z3="-0.164136"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.221862"
                              y3="-2.017264"
                              z3="0.375713"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.683471"
                              y3="-2.134607"
                              z3="0.308456"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.424492"
                              y3="-0.023021"
                              z3="-0.016261"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.705969"
                              y3="2.099422"
                              z3="-0.360654"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.24385"
                              y3="2.022839"
                              z3="-0.340375"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.802255"
                              y3="0.25555"
                              z3="0.97145"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.820443"
                              y3="-1.010157"
                              z3="-0.253665"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.82462"
                              y3="0.695881"
                              z3="-0.732008"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.168264"
                              y3="-1.509621"
                              z3="-1.423786"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.216727"
                              y3="1.520806"
                              z3="1.429888"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.093744"
                              y3="2.435498"
                              z3="1.123096"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.229977"
                              y3="1.547462"
                              z3="1.51952"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.177993"
                              y3="1.300909"
                              z3="2.336764"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.177979"
                              y3="-1.543966"
                              z3="-1.54429"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.1409"
                              y3="-2.422758"
                              z3="-1.111055"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.253098"
                              y3="-1.287133"
                              z3="-2.318028"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.01165"
                              y3="0.004931"
                              z3="0.00734"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.067835"
                              y3="-1.576497"
                              z3="1.725037"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.092447"
                              y3="1.607252"
                              z3="-1.690145"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.898033"
                              y3="-0.003142"
                              z3="-0.017671"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.123239"
                              y3="0.00458"
                              z3="0.030982"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.812939"
                              y3="-1.132091"
                              z3="0.185382"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.192126"
                              y3="-1.179889"
                              z3="0.167984"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.930925"
                              y3="-0.018043"
                              z3="-0.018678"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.204099"
                              y3="1.154944"
                              z3="-0.188641"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.825574"
                              y3="1.12879"
                              z3="-0.16088"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.222506"
                              y3="-2.019129"
                              z3="0.36976"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.684233"
                              y3="-2.135119"
                              z3="0.303202"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.424446"
                              y3="-0.0219"
                              z3="-0.015874"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.7056"
                              y3="2.100741"
                              z3="-0.353365"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.243245"
                              y3="2.02315"
                              z3="-0.334539"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.802631"
                              y3="0.281878"
                              z3="0.964173"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.821157"
                              y3="-1.014118"
                              z3="-0.229467"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.823463"
                              y3="0.679545"
                              z3="-0.749524"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.170248"
                              y3="-1.508877"
                              z3="-1.425125"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.215135"
                              y3="1.51969"
                              z3="1.43085"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.087592"
                              y3="2.434866"
                              z3="1.117726"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.227848"
                              y3="1.540526"
                              z3="1.527663"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.187964"
                              y3="1.305629"
                              z3="2.335344"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.179152"
                              y3="-1.532293"
                              z3="-1.554774"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.124885"
                              y3="-2.424278"
                              z3="-1.10515"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.26192"
                              y3="-1.296024"
                              z3="-2.316479"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.01136"
                              y3="0.004662"
                              z3="0.007023"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.06621"
                              y3="-1.578625"
                              z3="1.723359"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.095124"
                              y3="1.605839"
                              z3="-1.690917"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.898344"
                              y3="-0.000177"
                              z3="-0.017473"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.122689"
                              y3="0.003757"
                              z3="0.031392"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.813119"
                              y3="-1.132657"
                              z3="0.184854"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.192308"
                              y3="-1.179949"
                              z3="0.167651"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.930729"
                              y3="-0.017813"
                              z3="-0.017831"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.203464"
                              y3="1.15529"
                              z3="-0.186065"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.825022"
                              y3="1.128519"
                              z3="-0.158545"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.223109"
                              y3="-2.020326"
                              z3="0.36775"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.684877"
                              y3="-2.135074"
                              z3="0.302015"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.424261"
                              y3="-0.021129"
                              z3="-0.016379"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.704768"
                              y3="2.10144"
                              z3="-0.349339"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.242617"
                              y3="2.023043"
                              z3="-0.330855"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.803425"
                              y3="0.297563"
                              z3="0.958507"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.821253"
                              y3="-1.016087"
                              z3="-0.21617"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.82203"
                              y3="0.669642"
                              z3="-0.760861"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.170974"
                              y3="-1.508462"
                              z3="-1.42646"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.214202"
                              y3="1.518584"
                              z3="1.431396"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.084362"
                              y3="2.434115"
                              z3="1.115198"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.226407"
                              y3="1.536564"
                              z3="1.533536"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.194967"
                              y3="1.307283"
                              z3="2.333773"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.179212"
                              y3="-1.525414"
                              z3="-1.562179"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.115558"
                              y3="-2.425331"
                              z3="-1.102727"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.267944"
                              y3="-1.30014"
                              z3="-2.315525"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.011011"
                              y3="0.004779"
                              z3="0.006467"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.064771"
                              y3="-1.579042"
                              z3="1.722207"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.096235"
                              y3="1.605729"
                              z3="-1.691496"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.898721"
                              y3="0.001287"
                              z3="-0.017352"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.122147"
                              y3="0.003182"
                              z3="0.031812"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.813095"
                              y3="-1.132933"
                              z3="0.185141"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.192255"
                              y3="-1.180005"
                              z3="0.168102"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.930511"
                              y3="-0.017788"
                              z3="-0.017241"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.202912"
                              y3="1.155299"
                              z3="-0.184819"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.824538"
                              y3="1.128191"
                              z3="-0.157329"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.223242"
                              y3="-2.020858"
                              z3="0.367504"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.685037"
                              y3="-2.135016"
                              z3="0.302478"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.424032"
                              y3="-0.020884"
                              z3="-0.016924"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.704075"
                              y3="2.101616"
                              z3="-0.347561"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.242316"
                              y3="2.022923"
                              z3="-0.329112"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.804107"
                              y3="0.307674"
                              z3="0.954295"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.821029"
                              y3="-1.017601"
                              z3="-0.207616"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.820862"
                              y3="0.662594"
                              z3="-0.768669"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.170725"
                              y3="-1.508018"
                              z3="-1.427595"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.213879"
                              y3="1.517621"
                              z3="1.431893"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.082572"
                              y3="2.433519"
                              z3="1.114645"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.225689"
                              y3="1.534377"
                              z3="1.537663"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.199224"
                              y3="1.307261"
                              z3="2.332691"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.178568"
                              y3="-1.522505"
                              z3="-1.566463"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.112229"
                              y3="-2.425452"
                              z3="-1.102312"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.271438"
                              y3="-1.300829"
                              z3="-2.315278"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.010929"
                              y3="-0.002408"
                              z3="0.003731"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.036935"
                              y3="-1.396284"
                              z3="1.895682"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.120794"
                              y3="1.620539"
                              z3="-1.672254"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.898324"
                              y3="-0.015539"
                              z3="-0.057154"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.121643"
                              y3="0.00045"
                              z3="0.064515"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.813363"
                              y3="-1.143789"
                              z3="0.156416"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.192295"
                              y3="-1.192499"
                              z3="0.124068"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.930688"
                              y3="-0.025036"
                              z3="-0.02598"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.203008"
                              y3="1.154055"
                              z3="-0.149039"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.82487"
                              y3="1.127901"
                              z3="-0.108759"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.224013"
                              y3="-2.038916"
                              z3="0.305341"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.684694"
                              y3="-2.153772"
                              z3="0.215347"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.424207"
                              y3="-0.030394"
                              z3="-0.040431"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.703762"
                              y3="2.104334"
                              z3="-0.290006"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.242727"
                              y3="2.027922"
                              z3="-0.253265"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.814312"
                              y3="0.264399"
                              z3="0.938286"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.817831"
                              y3="-1.021192"
                              z3="-0.269083"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.814687"
                              y3="0.678178"
                              z3="-0.772713"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.135372"
                              y3="-1.52705"
                              z3="-1.422325"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.249064"
                              y3="1.520199"
                              z3="1.413255"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.047659"
                              y3="2.435408"
                              z3="1.09427"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.262904"
                              y3="1.53169"
                              z3="1.500441"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.148876"
                              y3="1.319353"
                              z3="2.323228"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.140295"
                              y3="-1.546528"
                              z3="-1.581857"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.144439"
                              y3="-2.440859"
                              z3="-1.084082"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.324287"
                              y3="-1.32504"
                              z3="-2.302502"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.01191"
                              y3="0.002568"
                              z3="0.006634"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.077839"
                              y3="-1.409078"
                              z3="1.881869"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.100442"
                              y3="1.576872"
                              z3="-1.716528"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.897591"
                              y3="-0.030233"
                              z3="-0.036227"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.12141"
                              y3="0.006784"
                              z3="0.049837"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.807778"
                              y3="-1.139614"
                              z3="0.124029"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.186071"
                              y3="-1.19316"
                              z3="0.09068"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.92855"
                              y3="-0.024522"
                              z3="-0.027678"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.205517"
                              y3="1.160141"
                              z3="-0.116442"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.827153"
                              y3="1.137654"
                              z3="-0.079881"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.215031"
                              y3="-2.034456"
                              z3="0.258663"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.674758"
                              y3="-2.15709"
                              z3="0.160951"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.421985"
                              y3="-0.034117"
                              z3="-0.035599"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.71007"
                              y3="2.112462"
                              z3="-0.224391"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.248611"
                              y3="2.043999"
                              z3="-0.191642"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.80827"
                              y3="0.231147"
                              z3="0.9524"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.813551"
                              y3="-1.018535"
                              z3="-0.290541"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.817959"
                              y3="0.693703"
                              z3="-0.744978"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.137957"
                              y3="-1.541998"
                              z3="-1.400323"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.245367"
                              y3="1.544785"
                              z3="1.392975"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.041779"
                              y3="2.457725"
                              z3="1.058261"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.258085"
                              y3="1.549956"
                              z3="1.489425"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.161537"
                              y3="1.355649"
                              z3="2.301437"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.143178"
                              y3="-1.564214"
                              z3="-1.55667"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.143959"
                              y3="-2.452428"
                              z3="-1.056845"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.318058"
                              y3="-1.348878"
                              z3="-2.284284"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.01497"
                              y3="0.009467"
                              z3="0.016137"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.093788"
                              y3="-1.437513"
                              z3="1.858718"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.126186"
                              y3="1.544569"
                              z3="-1.739699"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.894192"
                              y3="-0.028334"
                              z3="-0.03752"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.120602"
                              y3="0.011336"
                              z3="0.064228"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.801782"
                              y3="-1.137409"
                              z3="0.116334"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.179765"
                              y3="-1.194384"
                              z3="0.076195"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.924029"
                              y3="-0.025213"
                              z3="-0.027902"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.204127"
                              y3="1.162525"
                              z3="-0.09601"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.826121"
                              y3="1.141978"
                              z3="-0.052539"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.207365"
                              y3="-2.031881"
                              z3="0.242565"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.666823"
                              y3="-2.15993"
                              z3="0.12885"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.417265"
                              y3="-0.037612"
                              z3="-0.045922"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.710664"
                              y3="2.114657"
                              z3="-0.195028"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.248488"
                              y3="2.050272"
                              z3="-0.153454"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.810097"
                              y3="0.213377"
                              z3="0.942976"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.805263"
                              y3="-1.018899"
                              z3="-0.316731"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.810267"
                              y3="0.699159"
                              z3="-0.747446"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.126295"
                              y3="-1.547391"
                              z3="-1.381567"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.25444"
                              y3="1.563426"
                              z3="1.383729"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.026959"
                              y3="2.47554"
                              z3="1.043041"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.267481"
                              y3="1.562118"
                              z3="1.478019"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.150912"
                              y3="1.37961"
                              z3="2.293989"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.129696"
                              y3="-1.565647"
                              z3="-1.548883"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.147373"
                              y3="-2.459553"
                              z3="-1.035226"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.339319"
                              y3="-1.359148"
                              z3="-2.261722"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.015441"
                              y3="0.01036"
                              z3="0.01868"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.092633"
                              y3="-1.450967"
                              z3="1.846246"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.142509"
                              y3="1.532591"
                              z3="-1.74702"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.894191"
                              y3="-0.018376"
                              z3="-0.038084"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.120051"
                              y3="0.01014"
                              z3="0.069628"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.801845"
                              y3="-1.139041"
                              z3="0.112569"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.180059"
                              y3="-1.194836"
                              z3="0.068962"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.923236"
                              y3="-0.024445"
                              z3="-0.02899"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.202885"
                              y3="1.163523"
                              z3="-0.088879"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.824814"
                              y3="1.141694"
                              z3="-0.043224"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.20862"
                              y3="-2.034713"
                              z3="0.23545"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.668441"
                              y3="-2.160277"
                              z3="0.114718"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.416617"
                              y3="-0.035609"
                              z3="-0.048299"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.70919"
                              y3="2.116364"
                              z3="-0.182421"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.246911"
                              y3="2.05047"
                              z3="-0.137588"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.810068"
                              y3="0.211812"
                              z3="0.941472"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.805394"
                              y3="-1.01557"
                              z3="-0.323428"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.808497"
                              y3="0.704478"
                              z3="-0.747102"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.127571"
                              y3="-1.551896"
                              z3="-1.373512"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.2549"
                              y3="1.569561"
                              z3="1.379014"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.028145"
                              y3="2.480712"
                              z3="1.037496"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.268266"
                              y3="1.569361"
                              z3="1.471356"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.148633"
                              y3="1.387009"
                              z3="2.290346"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.130537"
                              y3="-1.565453"
                              z3="-1.543933"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.140198"
                              y3="-2.465531"
                              z3="-1.025723"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.341339"
                              y3="-1.366241"
                              z3="-2.252603"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.01546"
                              y3="0.009425"
                              z3="0.0184"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.088632"
                              y3="-1.458588"
                              z3="1.837609"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.150882"
                              y3="1.52784"
                              z3="-1.750253"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.894767"
                              y3="-0.009484"
                              z3="-0.037213"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.120099"
                              y3="0.007709"
                              z3="0.070423"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.80374"
                              y3="-1.140957"
                              z3="0.108643"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.182057"
                              y3="-1.194767"
                              z3="0.064458"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.923735"
                              y3="-0.023209"
                              z3="-0.029001"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.202082"
                              y3="1.164238"
                              z3="-0.084482"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.823963"
                              y3="1.140419"
                              z3="-0.038851"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.211898"
                              y3="-2.037969"
                              z3="0.228499"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.671966"
                              y3="-2.159688"
                              z3="0.106368"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.417202"
                              y3="-0.032638"
                              z3="-0.047587"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.70753"
                              y3="2.11792"
                              z3="-0.174028"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.245612"
                              y3="2.049245"
                              z3="-0.128944"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.809837"
                              y3="0.21425"
                              z3="0.942707"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.807344"
                              y3="-1.0119"
                              z3="-0.323551"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.808585"
                              y3="0.708701"
                              z3="-0.745413"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.132756"
                              y3="-1.556157"
                              z3="-1.368956"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.252301"
                              y3="1.572013"
                              z3="1.375388"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.034291"
                              y3="2.482317"
                              z3="1.034506"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.265893"
                              y3="1.575051"
                              z3="1.465662"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.149217"
                              y3="1.390018"
                              z3="2.287759"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.135982"
                              y3="-1.566388"
                              z3="-1.538249"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.132023"
                              y3="-2.470273"
                              z3="-1.020104"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.335603"
                              y3="-1.372008"
                              z3="-2.248662"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.015569"
                              y3="0.008224"
                              z3="0.016962"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.085273"
                              y3="-1.462512"
                              z3="1.831569"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.153333"
                              y3="1.527918"
                              z3="-1.751044"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.895134"
                              y3="-0.004397"
                              z3="-0.036035"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.120615"
                              y3="0.005507"
                              z3="0.069084"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.805875"
                              y3="-1.142372"
                              z3="0.104934"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.184189"
                              y3="-1.194606"
                              z3="0.061838"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.924712"
                              y3="-0.022172"
                              z3="-0.02827"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.201798"
                              y3="1.164677"
                              z3="-0.081535"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.82368"
                              y3="1.139158"
                              z3="-0.037037"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.21489"
                              y3="-2.040401"
                              z3="0.221801"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.675147"
                              y3="-2.159087"
                              z3="0.101711"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.418188"
                              y3="-0.030276"
                              z3="-0.045757"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.706374"
                              y3="2.119052"
                              z3="-0.168518"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.244969"
                              y3="2.047894"
                              z3="-0.125185"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.809836"
                              y3="0.217999"
                              z3="0.944574"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.809381"
                              y3="-1.009485"
                              z3="-0.320435"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.809415"
                              y3="0.710687"
                              z3="-0.744091"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.138078"
                              y3="-1.559338"
                              z3="-1.366362"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.249358"
                              y3="1.572862"
                              z3="1.372887"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.04041"
                              y3="2.482695"
                              z3="1.033252"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.263148"
                              y3="1.578856"
                              z3="1.460918"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.149971"
                              y3="1.391414"
                              z3="2.286368"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.141933"
                              y3="-1.568338"
                              z3="-1.532158"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.126669"
                              y3="-2.473082"
                              z3="-1.016669"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.327416"
                              y3="-1.375756"
                              z3="-2.247673"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.015901"
                              y3="0.007493"
                              z3="0.01548"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.083508"
                              y3="-1.464044"
                              z3="1.827842"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.152433"
                              y3="1.531121"
                              z3="-1.749967"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.895066"
                              y3="-0.003426"
                              z3="-0.035608"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.121336"
                              y3="0.004169"
                              z3="0.067437"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.807399"
                              y3="-1.143127"
                              z3="0.102266"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.185689"
                              y3="-1.194609"
                              z3="0.060625"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.925657"
                              y3="-0.02169"
                              z3="-0.027413"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.201971"
                              y3="1.164789"
                              z3="-0.079889"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.823881"
                              y3="1.138356"
                              z3="-0.036616"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.216666"
                              y3="-2.041667"
                              z3="0.216795"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.677049"
                              y3="-2.158891"
                              z3="0.0997"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.419097"
                              y3="-0.029133"
                              z3="-0.044159"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.705989"
                              y3="2.119565"
                              z3="-0.165644"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.24498"
                              y3="2.046991"
                              z3="-0.124589"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.810178"
                              y3="0.222022"
                              z3="0.945638"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.810774"
                              y3="-1.008896"
                              z3="-0.316053"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.810282"
                              y3="0.710082"
                              z3="-0.744367"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.141527"
                              y3="-1.560935"
                              z3="-1.365124"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.247593"
                              y3="1.573037"
                              z3="1.371674"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.043852"
                              y3="2.482861"
                              z3="1.033277"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.261571"
                              y3="1.580463"
                              z3="1.457479"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.149564"
                              y3="1.392284"
                              z3="2.286266"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.146041"
                              y3="-1.570431"
                              z3="-1.527004"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.125056"
                              y3="-2.473806"
                              z3="-1.014722"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.320596"
                              y3="-1.377457"
                              z3="-2.248192"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.01636"
                              y3="0.007402"
                              z3="0.014685"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.083308"
                              y3="-1.464575"
                              z3="1.826027"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.150906"
                              y3="1.534931"
                              z3="-1.748088"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.89466"
                              y3="-0.004965"
                              z3="-0.036147"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.121933"
                              y3="0.003823"
                              z3="0.066638"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.807968"
                              y3="-1.14332"
                              z3="0.100986"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.186268"
                              y3="-1.19479"
                              z3="0.060141"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.92621"
                              y3="-0.02175"
                              z3="-0.026958"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.202372"
                              y3="1.164678"
                              z3="-0.079209"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.824308"
                              y3="1.138159"
                              z3="-0.036524"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.217114"
                              y3="-2.041935"
                              z3="0.214354"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.677537"
                              y3="-2.159101"
                              z3="0.099006"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.419621"
                              y3="-0.029098"
                              z3="-0.043536"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.706261"
                              y3="2.11956"
                              z3="-0.164558"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.245365"
                              y3="2.046752"
                              z3="-0.124868"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.810686"
                              y3="0.225603"
                              z3="0.945332"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.811325"
                              y3="-1.009745"
                              z3="-0.312074"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.810725"
                              y3="0.707686"
                              z3="-0.746356"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.142582"
                              y3="-1.56115"
                              z3="-1.364715"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.247377"
                              y3="1.573134"
                              z3="1.371466"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.044027"
                              y3="2.483222"
                              z3="1.033666"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.261514"
                              y3="1.580255"
                              z3="1.455584"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.14814"
                              y3="1.393187"
                              z3="2.286928"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.147491"
                              y3="-1.571615"
                              z3="-1.524136"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.125766"
                              y3="-2.473206"
                              z3="-1.013604"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.317484"
                              y3="-1.378021"
                              z3="-2.248908"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.016808"
                              y3="0.007594"
                              z3="0.014498"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.083741"
                              y3="-1.465358"
                              z3="1.824959"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.150309"
                              y3="1.537801"
                              z3="-1.746329"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.894169"
                              y3="-0.006686"
                              z3="-0.037115"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.122312"
                              y3="0.003964"
                              z3="0.066695"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.807984"
                              y3="-1.143295"
                              z3="0.100469"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.186328"
                              y3="-1.195014"
                              z3="0.059685"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.926436"
                              y3="-0.022012"
                              z3="-0.026884"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.202766"
                              y3="1.164539"
                              z3="-0.078713"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.824719"
                              y3="1.138294"
                              z3="-0.036028"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.216972"
                              y3="-2.041841"
                              z3="0.213436"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.677371"
                              y3="-2.159437"
                              z3="0.098271"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.41984"
                              y3="-0.029443"
                              z3="-0.043674"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.706756"
                              y3="2.119403"
                              z3="-0.163739"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.245771"
                              y3="2.046902"
                              z3="-0.124298"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.811201"
                              y3="0.229101"
                              z3="0.944061"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.811455"
                              y3="-1.01107"
                              z3="-0.308673"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.810739"
                              y3="0.704673"
                              z3="-0.749418"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.142468"
                              y3="-1.560869"
                              z3="-1.364547"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.247899"
                              y3="1.57338"
                              z3="1.371554"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.042529"
                              y3="2.483721"
                              z3="1.033596"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.262149"
                              y3="1.579295"
                              z3="1.454638"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.146662"
                              y3="1.394363"
                              z3="2.287595"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.14749"
                              y3="-1.571616"
                              z3="-1.523259"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.12631"
                              y3="-2.472455"
                              z3="-1.012505"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.317228"
                              y3="-1.378814"
                              z3="-2.249144"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.017348"
                              y3="0.000646"
                              z3="0.013656"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.039527"
                              y3="-1.274312"
                              z3="1.986856"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.170444"
                              y3="1.549548"
                              z3="-1.729438"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.8925"
                              y3="-0.022726"
                              z3="-0.077254"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.121972"
                              y3="-0.003355"
                              z3="0.101331"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.808879"
                              y3="-1.152332"
                              z3="0.071782"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.186758"
                              y3="-1.204215"
                              z3="0.014716"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.92746"
                              y3="-0.029515"
                              z3="-0.035748"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.204006"
                              y3="1.158588"
                              z3="-0.04146"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.826378"
                              y3="1.131795"
                              z3="0.014779"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.218443"
                              y3="-2.055573"
                              z3="0.15042"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.67677"
                              y3="-2.170943"
                              z3="0.008818"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.420682"
                              y3="-0.037787"
                              z3="-0.068306"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.707554"
                              y3="2.11567"
                              z3="-0.104187"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.248049"
                              y3="2.043554"
                              z3="-0.045108"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.822548"
                              y3="0.185926"
                              z3="0.924384"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.808608"
                              y3="-1.010544"
                              z3="-0.371616"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.804953"
                              y3="0.720575"
                              z3="-0.7525"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.106165"
                              y3="-1.579204"
                              z3="-1.356569"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.282085"
                              y3="1.575735"
                              z3="1.353204"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.009826"
                              y3="2.484996"
                              z3="1.013612"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.297966"
                              y3="1.57672"
                              z3="1.416737"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.095846"
                              y3="1.406157"
                              z3="2.278252"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.107664"
                              y3="-1.594708"
                              z3="-1.537267"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.158067"
                              y3="-2.487086"
                              z3="-0.991466"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.372322"
                              y3="-1.40249"
                              z3="-2.232501"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.01689"
                              y3="0.002139"
                              z3="0.016178"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.08091"
                              y3="-1.285918"
                              z3="1.978659"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.166179"
                              y3="1.518623"
                              z3="-1.755306"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.8937"
                              y3="-0.031875"
                              z3="-0.057723"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.121487"
                              y3="-0.002177"
                              z3="0.086884"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.806049"
                              y3="-1.150098"
                              z3="0.043402"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.183545"
                              y3="-1.202791"
                              z3="-0.013361"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.92565"
                              y3="-0.027918"
                              z3="-0.037328"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.203945"
                              y3="1.160781"
                              z3="-0.014814"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.826193"
                              y3="1.134365"
                              z3="0.039157"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.215161"
                              y3="-2.05352"
                              z3="0.109031"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.672296"
                              y3="-2.168926"
                              z3="-0.035905"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.418947"
                              y3="-0.03704"
                              z3="-0.062851"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.709037"
                              y3="2.118209"
                              z3="-0.04942"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.249306"
                              y3="2.047933"
                              z3="0.009458"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.815889"
                              y3="0.164524"
                              z3="0.935921"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.807366"
                              y3="-1.002702"
                              z3="-0.385128"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.807348"
                              y3="0.735405"
                              z3="-0.727883"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.114545"
                              y3="-1.592458"
                              z3="-1.339171"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.276682"
                              y3="1.595957"
                              z3="1.332904"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.00828"
                              y3="2.501701"
                              z3="0.977284"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.29166"
                              y3="1.59324"
                              z3="1.404806"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.109007"
                              y3="1.437413"
                              z3="2.256538"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.11581"
                              y3="-1.603832"
                              z3="-1.520571"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.144004"
                              y3="-2.4993"
                              z3="-0.969142"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.364968"
                              y3="-1.426616"
                              z3="-2.21649"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.017907"
                              y3="0.006931"
                              z3="0.024754"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.122319"
                              y3="-1.32324"
                              z3="1.952378"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.193415"
                              y3="1.463718"
                              z3="-1.79243"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.893047"
                              y3="-0.028169"
                              z3="-0.043807"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.121082"
                              y3="-0.001745"
                              z3="0.086917"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.802046"
                              y3="-1.147566"
                              z3="0.014057"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.179454"
                              y3="-1.200376"
                              z3="-0.045579"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.922207"
                              y3="-0.025492"
                              z3="-0.034509"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.202325"
                              y3="1.162514"
                              z3="0.028021"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.824733"
                              y3="1.134762"
                              z3="0.08054"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.211361"
                              y3="-2.051924"
                              z3="0.054553"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.667724"
                              y3="-2.165164"
                              z3="-0.098307"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.41529"
                              y3="-0.034105"
                              z3="-0.065729"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.708676"
                              y3="2.119833"
                              z3="0.025371"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.248681"
                              y3="2.049002"
                              z3="0.084477"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.815067"
                              y3="0.138881"
                              z3="0.936934"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.802584"
                              y3="-0.98972"
                              z3="-0.416948"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.801861"
                              y3="0.757209"
                              z3="-0.709037"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.121637"
                              y3="-1.60879"
                              z3="-1.309651"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.275268"
                              y3="1.626551"
                              z3="1.30601"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.002506"
                              y3="2.525943"
                              z3="0.930379"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.289986"
                              y3="1.619169"
                              z3="1.383098"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.115322"
                              y3="1.482464"
                              z3="2.230165"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.121336"
                              y3="-1.608593"
                              z3="-1.499252"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.120626"
                              y3="-2.517223"
                              z3="-0.931738"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.366146"
                              y3="-1.459747"
                              z3="-2.185537"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.01792"
                              y3="0.006419"
                              z3="0.025434"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.123319"
                              y3="-1.338427"
                              z3="1.939376"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.201213"
                              y3="1.439906"
                              z3="-1.808849"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.893568"
                              y3="-0.016462"
                              z3="-0.039106"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.121629"
                              y3="-0.003975"
                              z3="0.085004"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.804183"
                              y3="-1.148322"
                              z3="0.001843"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.182011"
                              y3="-1.198438"
                              z3="-0.058009"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.923006"
                              y3="-0.022807"
                              z3="-0.032715"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.201706"
                              y3="1.163715"
                              z3="0.042384"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.82399"
                              y3="1.133318"
                              z3="0.090709"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.215337"
                              y3="-2.054249"
                              z3="0.031494"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.672133"
                              y3="-2.161866"
                              z3="-0.121298"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.416229"
                              y3="-0.029001"
                              z3="-0.062367"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.707195"
                              y3="2.121469"
                              z3="0.052999"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.247346"
                              y3="2.047105"
                              z3="0.104584"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.814799"
                              y3="0.133636"
                              z3="0.94273"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.805357"
                              y3="-0.980183"
                              z3="-0.42392"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.802272"
                              y3="0.770039"
                              z3="-0.696529"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.13295"
                              y3="-1.616767"
                              z3="-1.298872"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.268469"
                              y3="1.634481"
                              z3="1.297122"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.008912"
                              y3="2.531223"
                              z3="0.915291"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.28299"
                              y3="1.628265"
                              z3="1.378255"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.125843"
                              y3="1.495783"
                              z3="2.220507"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.13281"
                              y3="-1.608992"
                              z3="-1.487659"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.101625"
                              y3="-2.525827"
                              z3="-0.917152"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.354822"
                              y3="-1.474923"
                              z3="-2.176125"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.018409"
                              y3="0.004194"
                              z3="0.023445"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.113316"
                              y3="-1.352474"
                              z3="1.925254"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.205175"
                              y3="1.418146"
                              z3="-1.825264"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.893518"
                              y3="-0.000938"
                              z3="-0.036301"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.123139"
                              y3="-0.007662"
                              z3="0.081607"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.808859"
                              y3="-1.149868"
                              z3="-0.009761"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.18709"
                              y3="-1.196033"
                              z3="-0.067545"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.925171"
                              y3="-0.019187"
                              z3="-0.029909"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.201059"
                              y3="1.165313"
                              z3="0.052867"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.82331"
                              y3="1.1310"
                              z3="0.095951"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.222446"
                              y3="-2.057727"
                              z3="0.00902"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.679915"
                              y3="-2.157658"
                              z3="-0.138996"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.418514"
                              y3="-0.021954"
                              z3="-0.05573"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.704584"
                              y3="2.123936"
                              z3="0.073637"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.2453"
                              y3="2.043878"
                              z3="0.114514"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.814412"
                              y3="0.131969"
                              z3="0.951918"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.810499"
                              y3="-0.96888"
                              z3="-0.425623"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.804219"
                              y3="0.783968"
                              z3="-0.681442"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.148974"
                              y3="-1.624549"
                              z3="-1.290224"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.257372"
                              y3="1.638297"
                              z3="1.291053"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.020509"
                              y3="2.533184"
                              z3="0.90526"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.271557"
                              y3="1.634648"
                              z3="1.376911"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.141304"
                              y3="1.504727"
                              z3="2.213303"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.149889"
                              y3="-1.608817"
                              z3="-1.473295"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.079798"
                              y3="-2.533472"
                              z3="-0.904568"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.33434"
                              y3="-1.48892"
                              z3="-2.170953"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.019407"
                              y3="0.00235"
                              z3="0.020505"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.1020"
                              y3="-1.358052"
                              z3="1.917526"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.203747"
                              y3="1.410218"
                              z3="-1.833247"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.892612"
                              y3="0.006318"
                              z3="-0.036884"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.124659"
                              y3="-0.010088"
                              z3="0.079054"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.812504"
                              y3="-1.150912"
                              z3="-0.014766"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.190855"
                              y3="-1.194817"
                              z3="-0.069776"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.927051"
                              y3="-0.017065"
                              z3="-0.027998"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.200891"
                              y3="1.166347"
                              z3="0.054749"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.823173"
                              y3="1.129619"
                              z3="0.095127"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.227226"
                              y3="-2.05971"
                              z3="-0.001126"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.685238"
                              y3="-2.155528"
                              z3="-0.143048"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.420423"
                              y3="-0.017894"
                              z3="-0.050474"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.702905"
                              y3="2.125708"
                              z3="0.077409"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.244072"
                              y3="2.041872"
                              z3="0.112145"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.814028"
                              y3="0.132633"
                              z3="0.958579"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.814189"
                              y3="-0.96302"
                              z3="-0.423146"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.806394"
                              y3="0.790782"
                              z3="-0.672467"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.158894"
                              y3="-1.627497"
                              z3="-1.28766"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.249691"
                              y3="1.637531"
                              z3="1.290513"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.027582"
                              y3="2.532565"
                              z3="0.904399"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.263639"
                              y3="1.634807"
                              z3="1.379011"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.151428"
                              y3="1.506895"
                              z3="2.212117"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.161102"
                              y3="-1.608576"
                              z3="-1.46365"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.06975"
                              y3="-2.535475"
                              z3="-0.899874"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.318475"
                              y3="-1.49389"
                              z3="-2.171892"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.020753"
                              y3="0.001351"
                              z3="0.017779"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.093572"
                              y3="-1.358488"
                              z3="1.914299"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.199912"
                              y3="1.41013"
                              z3="-1.836219"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.891265"
                              y3="0.006427"
                              z3="-0.03907"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.125866"
                              y3="-0.011241"
                              z3="0.077449"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.814615"
                              y3="-1.151453"
                              z3="-0.015791"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.192942"
                              y3="-1.19455"
                              z3="-0.068585"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.92828"
                              y3="-0.016217"
                              z3="-0.027085"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.201056"
                              y3="1.166815"
                              z3="0.052764"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.823354"
                              y3="1.129117"
                              z3="0.092325"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.229475"
                              y3="-2.060433"
                              z3="-0.00353"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.687887"
                              y3="-2.15503"
                              z3="-0.140573"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.421641"
                              y3="-0.016335"
                              z3="-0.047336"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.702261"
                              y3="2.126634"
                              z3="0.073525"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.243558"
                              y3="2.041004"
                              z3="0.106311"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.813674"
                              y3="0.132857"
                              z3="0.962478"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.816187"
                              y3="-0.960866"
                              z3="-0.420638"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.808218"
                              y3="0.793244"
                              z3="-0.667736"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.163407"
                              y3="-1.627442"
                              z3="-1.288179"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.245446"
                              y3="1.635542"
                              z3="1.292294"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.029545"
                              y3="2.531798"
                              z3="0.907128"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.259258"
                              y3="1.631706"
                              z3="1.382125"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.156808"
                              y3="1.506929"
                              z3="2.213681"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.166711"
                              y3="-1.608047"
                              z3="-1.458094"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.067551"
                              y3="-2.534192"
                              z3="-0.899127"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.308992"
                              y3="-1.494139"
                              z3="-2.175063"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.021753"
                              y3="0.001324"
                              z3="0.016788"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.091707"
                              y3="-1.357372"
                              z3="1.914254"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.197778"
                              y3="1.411927"
                              z3="-1.836412"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.890269"
                              y3="0.003238"
                              z3="-0.040587"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.126251"
                              y3="-0.011215"
                              z3="0.077288"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.814805"
                              y3="-1.15149"
                              z3="-0.014959"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.193083"
                              y3="-1.194779"
                              z3="-0.067345"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.928442"
                              y3="-0.016312"
                              z3="-0.027133"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.20122"
                              y3="1.166774"
                              z3="0.051333"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.82351"
                              y3="1.12927"
                              z3="0.091322"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.229354"
                              y3="-2.060257"
                              z3="-0.002073"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.687898"
                              y3="-2.155376"
                              z3="-0.138153"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.421782"
                              y3="-0.016563"
                              z3="-0.047127"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.702414"
                              y3="2.126632"
                              z3="0.070587"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.243524"
                              y3="2.041037"
                              z3="0.104558"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.813539"
                              y3="0.13142"
                              z3="0.962948"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.816242"
                              y3="-0.960781"
                              z3="-0.42125"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.808693"
                              y3="0.793581"
                              z3="-0.666538"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.163312"
                              y3="-1.626454"
                              z3="-1.289109"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.244784"
                              y3="1.634991"
                              z3="1.293298"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.027675"
                              y3="2.532163"
                              z3="0.908373"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.258559"
                              y3="1.629153"
                              z3="1.383518"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.157655"
                              y3="1.507568"
                              z3="2.214755"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.166924"
                              y3="-1.607076"
                              z3="-1.457306"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.068538"
                              y3="-2.532625"
                              z3="-0.899312"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.308045"
                              y3="-1.493658"
                              z3="-2.176589"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.022572"
                              y3="0.001424"
                              z3="0.016503"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.091941"
                              y3="-1.357196"
                              z3="1.914373"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.197454"
                              y3="1.412405"
                              z3="-1.836658"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.889498"
                              y3="0.000763"
                              z3="-0.041423"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.126322"
                              y3="-0.011031"
                              z3="0.077695"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.814566"
                              y3="-1.15146"
                              z3="-0.014209"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.192821"
                              y3="-1.194948"
                              z3="-0.066887"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.928279"
                              y3="-0.016445"
                              z3="-0.027338"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.20125"
                              y3="1.166689"
                              z3="0.051124"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.823533"
                              y3="1.129464"
                              z3="0.091689"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.228909"
                              y3="-2.060064"
                              z3="-0.000744"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.687503"
                              y3="-2.155617"
                              z3="-0.137362"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.421608"
                              y3="-0.016835"
                              z3="-0.0477"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.702579"
                              y3="2.126487"
                              z3="0.069964"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.243446"
                              y3="2.041136"
                              z3="0.105513"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.813497"
                              y3="0.128972"
                              z3="0.96264"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.815881"
                              y3="-0.960355"
                              z3="-0.423747"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.808601"
                              y3="0.794513"
                              z3="-0.665448"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.162722"
                              y3="-1.625871"
                              z3="-1.289448"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.244694"
                              y3="1.635383"
                              z3="1.293301"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.025416"
                              y3="2.53304"
                              z3="0.907845"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.258439"
                              y3="1.62753"
                              z3="1.383935"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.157962"
                              y3="1.509124"
                              z3="2.214804"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.166304"
                              y3="-1.605639"
                              z3="-1.457744"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.068311"
                              y3="-2.53188"
                              z3="-0.898766"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.309264"
                              y3="-1.494467"
                              z3="-2.176781"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.022841"
                              y3="-0.006481"
                              z3="0.016206"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.046514"
                              y3="-1.1570"
                              z3="2.064719"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.223475"
                              y3="1.42598"
                              z3="-1.81817"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.888028"
                              y3="-0.014227"
                              z3="-0.081276"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.125551"
                              y3="-0.023338"
                              z3="0.112256"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.815313"
                              y3="-1.158481"
                              z3="-0.042182"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.193028"
                              y3="-1.20019"
                              z3="-0.110847"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.929111"
                              y3="-0.023956"
                              z3="-0.035438"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.20227"
                              y3="1.155601"
                              z3="0.088609"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.824973"
                              y3="1.116285"
                              z3="0.142328"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.230322"
                              y3="-2.068028"
                              z3="-0.063291"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.686573"
                              y3="-2.15821"
                              z3="-0.225402"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.422228"
                              y3="-0.023388"
                              z3="-0.071328"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.703105"
                              y3="2.115221"
                              z3="0.129695"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.245572"
                              y3="2.027964"
                              z3="0.184442"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.824589"
                              y3="0.087563"
                              z3="0.93998"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.812755"
                              y3="-0.953842"
                              z3="-0.484085"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.802666"
                              y3="0.809379"
                              z3="-0.665051"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.129478"
                              y3="-1.644428"
                              z3="-1.281151"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.276139"
                              y3="1.63633"
                              z3="1.275037"/>
                        <atom elementType="H"
                              id="a21"
                              x3="-0.002619"
                              y3="2.532154"
                              z3="0.887703"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.291586"
                              y3="1.624697"
                              z3="1.346302"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.109414"
                              y3="1.5191"
                              z3="2.205251"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.129377"
                              y3="-1.627979"
                              z3="-1.471866"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.095119"
                              y3="-2.546817"
                              z3="-0.878271"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.361867"
                              y3="-1.51879"
                              z3="-2.15904"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.02167"
                              y3="-0.005508"
                              z3="0.017489"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.088286"
                              y3="-1.170293"
                              z3="2.055603"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.215483"
                              y3="1.387842"
                              z3="-1.847021"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.890415"
                              y3="-0.019761"
                              z3="-0.057445"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.125332"
                              y3="-0.023376"
                              z3="0.09298"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.814995"
                              y3="-1.1548"
                              z3="-0.076148"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.19259"
                              y3="-1.194866"
                              z3="-0.142021"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.928396"
                              y3="-0.020696"
                              z3="-0.035642"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.201308"
                              y3="1.154739"
                              z3="0.119003"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.823919"
                              y3="1.114034"
                              z3="0.167753"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.231315"
                              y3="-2.063819"
                              z3="-0.114937"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.686461"
                              y3="-2.149428"
                              z3="-0.274602"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.421627"
                              y3="-0.019636"
                              z3="-0.062206"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.702162"
                              y3="2.112126"
                              z3="0.192514"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.244753"
                              y3="2.023098"
                              z3="0.243875"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.817458"
                              y3="0.062948"
                              z3="0.953777"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.81442"
                              y3="-0.93785"
                              z3="-0.497838"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.806033"
                              y3="0.828798"
                              z3="-0.629689"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.144559"
                              y3="-1.659133"
                              z3="-1.261247"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.265973"
                              y3="1.658127"
                              z3="1.250005"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.000913"
                              y3="2.548371"
                              z3="0.844456"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.280185"
                              y3="1.645038"
                              z3="1.332743"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.129457"
                              y3="1.553268"
                              z3="2.177394"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.144775"
                              y3="-1.638337"
                              z3="-1.449083"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.075098"
                              y3="-2.559511"
                              z3="-0.852566"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.34429"
                              y3="-1.546257"
                              z3="-2.142018"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.021774"
                              y3="-0.001281"
                              z3="0.022432"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.137579"
                              y3="-1.213393"
                              z3="2.025185"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.226051"
                              y3="1.316257"
                              z3="-1.89362"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.891088"
                              y3="-0.013434"
                              z3="-0.031246"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.126155"
                              y3="-0.023003"
                              z3="0.080062"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.814896"
                              y3="-1.146793"
                              z3="-0.122163"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.192638"
                              y3="-1.184756"
                              z3="-0.183523"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.927745"
                              y3="-0.015489"
                              z3="-0.029982"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.200257"
                              y3="1.152335"
                              z3="0.169719"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.822924"
                              y3="1.109078"
                              z3="0.210055"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.23307"
                              y3="-2.053978"
                              z3="-0.198558"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.687321"
                              y3="-2.133289"
                              z3="-0.349216"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.420756"
                              y3="-0.012766"
                              z3="-0.0539"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.700762"
                              y3="2.105674"
                              z3="0.285676"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.24406"
                              y3="2.0133"
                              z3="0.328504"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.814054"
                              y3="0.024466"
                              z3="0.965391"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.81462"
                              y3="-0.910381"
                              z3="-0.529008"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.806322"
                              y3="0.860047"
                              z3="-0.581939"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.166458"
                              y3="-1.68028"
                              z3="-1.224989"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.254605"
                              y3="1.692843"
                              z3="1.213032"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.00618"
                              y3="2.57282"
                              z3="0.782851"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.268124"
                              y3="1.679455"
                              z3="1.306134"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.149217"
                              y3="1.605317"
                              z3="2.138862"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.167729"
                              y3="-1.652325"
                              z3="-1.405684"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.045922"
                              y3="-2.578726"
                              z3="-0.807283"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.315759"
                              y3="-1.586576"
                              z3="-2.111662"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.022254"
                              y3="-0.000986"
                              z3="0.023206"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.130009"
                              y3="-1.233797"
                              z3="2.010628"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.236818"
                              y3="1.302622"
                              z3="-1.900665"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.890501"
                              y3="-0.002756"
                              z3="-0.034069"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.127456"
                              y3="-0.023939"
                              z3="0.0849"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.816894"
                              y3="-1.145393"
                              z3="-0.128202"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.194886"
                              y3="-1.182235"
                              z3="-0.189259"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.929276"
                              y3="-0.013702"
                              z3="-0.028157"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.201124"
                              y3="1.15264"
                              z3="0.178566"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.823819"
                              y3="1.107865"
                              z3="0.219662"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.236149"
                              y3="-2.052408"
                              z3="-0.214587"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.690269"
                              y3="-2.129332"
                              z3="-0.361882"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.422299"
                              y3="-0.009811"
                              z3="-0.053877"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.701063"
                              y3="2.105816"
                              z3="0.298334"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.245203"
                              y3="2.011772"
                              z3="0.341967"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.816999"
                              y3="0.018352"
                              z3="0.965334"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.816056"
                              y3="-0.902963"
                              z3="-0.537655"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.806611"
                              y3="0.867962"
                              z3="-0.57464"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.173367"
                              y3="-1.685497"
                              z3="-1.215791"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.25285"
                              y3="1.698247"
                              z3="1.207183"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.01142"
                              y3="2.575903"
                              z3="0.774522"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.266763"
                              y3="1.687464"
                              z3="1.297095"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.148121"
                              y3="1.6138"
                              z3="2.134376"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.175927"
                              y3="-1.656857"
                              z3="-1.389349"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.040419"
                              y3="-2.582908"
                              z3="-0.796116"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.302324"
                              y3="-1.594736"
                              z3="-2.106393"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.023399"
                              y3="-0.001903"
                              z3="0.022478"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.103598"
                              y3="-1.258571"
                              z3="1.991565"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.251152"
                              y3="1.29685"
                              z3="-1.902777"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.88897"
                              y3="0.012669"
                              z3="-0.045632"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.130154"
                              y3="-0.0258"
                              z3="0.094457"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.821123"
                              y3="-1.144781"
                              z3="-0.129663"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.199287"
                              y3="-1.179773"
                              z3="-0.192794"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.932583"
                              y3="-0.011386"
                              z3="-0.027325"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.203271"
                              y3="1.153724"
                              z3="0.184036"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.826055"
                              y3="1.106654"
                              z3="0.228192"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.241755"
                              y3="-2.051986"
                              z3="-0.224585"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.695548"
                              y3="-2.125482"
                              z3="-0.37165"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.425645"
                              y3="-0.005925"
                              z3="-0.055512"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.702212"
                              y3="2.107448"
                              z3="0.303655"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.247795"
                              y3="2.010803"
                              z3="0.351281"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.82246"
                              y3="0.013386"
                              z3="0.963277"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.819181"
                              y3="-0.894632"
                              z3="-0.547969"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.808103"
                              y3="0.876727"
                              z3="-0.569501"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.181595"
                              y3="-1.691429"
                              z3="-1.206349"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.251765"
                              y3="1.700498"
                              z3="1.203811"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.020448"
                              y3="2.57601"
                              z3="0.771772"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.266555"
                              y3="1.694633"
                              z3="1.284398"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.141434"
                              y3="1.619509"
                              z3="2.134477"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.186252"
                              y3="-1.662652"
                              z3="-1.368183"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.036461"
                              y3="-2.586393"
                              z3="-0.78346"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.283535"
                              y3="-1.603077"
                              z3="-2.102868"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.024256"
                              y3="-0.002888"
                              z3="0.02099"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.087594"
                              y3="-1.265435"
                              z3="1.98487"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.253135"
                              y3="1.300514"
                              z3="-1.901183"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.88811"
                              y3="0.016212"
                              z3="-0.052236"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.13192"
                              y3="-0.026491"
                              z3="0.09723"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.823619"
                              y3="-1.14482"
                              z3="-0.129243"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.201693"
                              y3="-1.178992"
                              z3="-0.194259"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.934621"
                              y3="-0.010482"
                              z3="-0.028035"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.204807"
                              y3="1.154115"
                              z3="0.184936"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.827628"
                              y3="1.10622"
                              z3="0.230421"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.244545"
                              y3="-2.052182"
                              z3="-0.225212"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.698136"
                              y3="-2.124256"
                              z3="-0.375145"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.427697"
                              y3="-0.004601"
                              z3="-0.05659"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.703341"
                              y3="2.108037"
                              z3="0.304708"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.249546"
                              y3="2.010354"
                              z3="0.354667"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.824866"
                              y3="0.009545"
                              z3="0.962154"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.82118"
                              y3="-0.890884"
                              z3="-0.55354"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.809872"
                              y3="0.880632"
                              z3="-0.56637"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.184573"
                              y3="-1.693921"
                              z3="-1.202975"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.251636"
                              y3="1.700165"
                              z3="1.203035"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.023926"
                              y3="2.575042"
                              z3="0.77166"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.266849"
                              y3="1.696058"
                              z3="1.278047"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.13705"
                              y3="1.622199"
                              z3="2.135832"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.190076"
                              y3="-1.664708"
                              z3="-1.359802"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.035531"
                              y3="-2.586806"
                              z3="-0.776977"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.276341"
                              y3="-1.607505"
                              z3="-2.101854"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.02525"
                              y3="-0.003798"
                              z3="0.019301"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.076998"
                              y3="-1.267031"
                              z3="1.981778"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.248762"
                              y3="1.306208"
                              z3="-1.899462"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.887497"
                              y3="0.014185"
                              z3="-0.05543"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.133572"
                              y3="-0.026589"
                              z3="0.096401"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.825599"
                              y3="-1.144691"
                              z3="-0.130441"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.20351"
                              y3="-1.178501"
                              z3="-0.196467"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.936347"
                              y3="-0.010001"
                              z3="-0.028979"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.206308"
                              y3="1.154029"
                              z3="0.186062"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.829117"
                              y3="1.105902"
                              z3="0.231722"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.246361"
                              y3="-2.051998"
                              z3="-0.226162"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.699899"
                              y3="-2.123464"
                              z3="-0.378847"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.429412"
                              y3="-0.004154"
                              z3="-0.057041"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.704694"
                              y3="2.107778"
                              z3="0.307823"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.25114"
                              y3="2.009672"
                              z3="0.358888"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.826097"
                              y3="0.002554"
                              z3="0.961923"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.822877"
                              y3="-0.887094"
                              z3="-0.559905"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.812108"
                              y3="0.884492"
                              z3="-0.56039"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.186235"
                              y3="-1.695807"
                              z3="-1.200451"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.251428"
                              y3="1.700336"
                              z3="1.201638"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.023759"
                              y3="2.574797"
                              z3="0.768914"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.266835"
                              y3="1.695433"
                              z3="1.27376"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.13497"
                              y3="1.627412"
                              z3="2.135796"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.192012"
                              y3="-1.664861"
                              z3="-1.355377"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.033635"
                              y3="-2.586378"
                              z3="-0.769778"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.273651"
                              y3="-1.613309"
                              z3="-2.100146"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.025968"
                              y3="-0.004074"
                              z3="0.01866"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.076316"
                              y3="-1.266586"
                              z3="1.981402"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.243481"
                              y3="1.308605"
                              z3="-1.899274"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.887198"
                              y3="0.010667"
                              z3="-0.054118"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.134277"
                              y3="-0.026265"
                              z3="0.094047"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.826191"
                              y3="-1.144314"
                              z3="-0.1330"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.204034"
                              y3="-1.178217"
                              z3="-0.198483"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.936935"
                              y3="-0.009911"
                              z3="-0.029207"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.206948"
                              y3="1.153752"
                              z3="0.187427"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.829706"
                              y3="1.105815"
                              z3="0.232357"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.246663"
                              y3="-2.051353"
                              z3="-0.2293"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.700344"
                              y3="-2.123012"
                              z3="-0.381708"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.42998"
                              y3="-0.004341"
                              z3="-0.056432"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.705401"
                              y3="2.107174"
                              z3="0.31144"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.251672"
                              y3="2.009186"
                              z3="0.361873"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.82587"
                              y3="-0.004523"
                              z3="0.962845"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.82346"
                              y3="-0.884202"
                              z3="-0.5646"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.813464"
                              y3="0.887348"
                              z3="-0.553664"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.186705"
                              y3="-1.696634"
                              z3="-1.199057"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.25096"
                              y3="1.701429"
                              z3="1.200015"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.020501"
                              y3="2.575587"
                              z3="0.764196"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.266266"
                              y3="1.693705"
                              z3="1.273562"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.136649"
                              y3="1.63311"
                              z3="2.134002"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.192252"
                              y3="-1.663544"
                              z3="-1.355015"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.030833"
                              y3="-2.585918"
                              z3="-0.764592"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.274745"
                              y3="-1.618364"
                              z3="-2.098247"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.026914"
                              y3="-0.004168"
                              z3="0.018376"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.078955"
                              y3="-1.266652"
                              z3="1.981198"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.237898"
                              y3="1.310026"
                              z3="-1.899525"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.886723"
                              y3="0.007033"
                              z3="-0.051059"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.134758"
                              y3="-0.025763"
                              z3="0.091234"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.826431"
                              y3="-1.143729"
                              z3="-0.136622"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.204249"
                              y3="-1.177834"
                              z3="-0.200856"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.937219"
                              y3="-0.009829"
                              z3="-0.02909"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.207361"
                              y3="1.153493"
                              z3="0.189133"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.830042"
                              y3="1.105853"
                              z3="0.232939"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.246591"
                              y3="-2.050346"
                              z3="-0.234679"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.700536"
                              y3="-2.122421"
                              z3="-0.385039"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.430248"
                              y3="-0.004681"
                              z3="-0.055118"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.705932"
                              y3="2.106531"
                              z3="0.315555"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.251811"
                              y3="2.008783"
                              z3="0.364491"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.825059"
                              y3="-0.014925"
                              z3="0.964533"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.823732"
                              y3="-0.879988"
                              z3="-0.571054"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.814803"
                              y3="0.891397"
                              z3="-0.543427"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.18708"
                              y3="-1.697407"
                              z3="-1.197511"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.250201"
                              y3="1.703172"
                              z3="1.197936"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.014809"
                              y3="2.57678"
                              z3="0.756974"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.265215"
                              y3="1.690713"
                              z3="1.275354"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.140681"
                              y3="1.641049"
                              z3="2.130944"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.192159"
                              y3="-1.66124"
                              z3="-1.35574"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.026256"
                              y3="-2.585342"
                              z3="-0.75812"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.277154"
                              y3="-1.625386"
                              z3="-2.095697"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.027953"
                              y3="-0.004135"
                              z3="0.018368"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.082886"
                              y3="-1.267589"
                              z3="1.980865"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.234148"
                              y3="1.310884"
                              z3="-1.899647"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.886052"
                              y3="0.004971"
                              z3="-0.047942"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.134945"
                              y3="-0.025287"
                              z3="0.089114"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.82643"
                              y3="-1.143143"
                              z3="-0.139931"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.204251"
                              y3="-1.177397"
                              z3="-0.202841"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.937234"
                              y3="-0.009659"
                              z3="-0.028809"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.207493"
                              y3="1.153444"
                              z3="0.190427"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.830093"
                              y3="1.106027"
                              z3="0.233214"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.246412"
                              y3="-2.049359"
                              z3="-0.240283"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.700608"
                              y3="-2.121777"
                              z3="-0.387866"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.430267"
                              y3="-0.004971"
                              z3="-0.053581"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.706154"
                              y3="2.106214"
                              z3="0.318454"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.251562"
                              y3="2.008624"
                              z3="0.365709"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.824018"
                              y3="-0.027712"
                              z3="0.966308"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.823693"
                              y3="-0.874512"
                              z3="-0.579244"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.815921"
                              y3="0.896479"
                              z3="-0.530895"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.187374"
                              y3="-1.69811"
                              z3="-1.196102"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.249432"
                              y3="1.704833"
                              z3="1.196111"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.008292"
                              y3="2.577577"
                              z3="0.749104"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.264027"
                              y3="1.687006"
                              z3="1.278447"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.145733"
                              y3="1.649424"
                              z3="2.127671"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.191868"
                              y3="-1.658556"
                              z3="-1.357181"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.020703"
                              y3="-2.584659"
                              z3="-0.751209"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.280016"
                              y3="-1.633497"
                              z3="-2.093131"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.028997"
                              y3="-0.003997"
                              z3="0.01848"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.087079"
                              y3="-1.269195"
                              z3="1.98033"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.232668"
                              y3="1.311552"
                              z3="-1.899456"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.88524"
                              y3="0.004886"
                              z3="-0.045593"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.134864"
                              y3="-0.024857"
                              z3="0.08783"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.826325"
                              y3="-1.142571"
                              z3="-0.142562"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.204147"
                              y3="-1.176836"
                              z3="-0.204466"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.937084"
                              y3="-0.009297"
                              z3="-0.028582"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.207401"
                              y3="1.153678"
                              z3="0.191171"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.829921"
                              y3="1.10634"
                              z3="0.233156"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.246319"
                              y3="-2.048511"
                              z3="-0.245218"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.700655"
                              y3="-2.121001"
                              z3="-0.390269"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.430142"
                              y3="-0.005119"
                              z3="-0.052065"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.706097"
                              y3="2.106309"
                              z3="0.320022"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.251052"
                              y3="2.008731"
                              z3="0.365679"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.822888"
                              y3="-0.044081"
                              z3="0.967763"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.823389"
                              y3="-0.866991"
                              z3="-0.590424"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.816937"
                              y3="0.903144"
                              z3="-0.515211"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.18765"
                              y3="-1.698982"
                              z3="-1.194649"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.248841"
                              y3="1.706174"
                              z3="1.19463"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.001879"
                              y3="2.577573"
                              z3="0.741022"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.262943"
                              y3="1.683125"
                              z3="1.282012"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.150994"
                              y3="1.657827"
                              z3="2.124512"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.191457"
                              y3="-1.655893"
                              z3="-1.35909"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.014298"
                              y3="-2.58389"
                              z3="-0.743438"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.283056"
                              y3="-1.642997"
                              z3="-2.090456"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.02953"
                              y3="-0.003817"
                              z3="0.018556"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.089064"
                              y3="-1.270648"
                              z3="1.979749"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.234229"
                              y3="1.311946"
                              z3="-1.898966"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.884698"
                              y3="0.006811"
                              z3="-0.045528"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.134595"
                              y3="-0.024694"
                              z3="0.087983"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.826266"
                              y3="-1.142265"
                              z3="-0.143208"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.204063"
                              y3="-1.176353"
                              z3="-0.205014"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.936908"
                              y3="-0.008814"
                              z3="-0.028617"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.207154"
                              y3="1.154096"
                              z3="0.191121"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.829636"
                              y3="1.10659"
                              z3="0.233001"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.246477"
                              y3="-2.04823"
                              z3="-0.246849"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.700719"
                              y3="-2.120379"
                              z3="-0.391264"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.429995"
                              y3="-0.004955"
                              z3="-0.051512"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.70578"
                              y3="2.106783"
                              z3="0.319766"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.250581"
                              y3="2.008971"
                              z3="0.364918"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.822324"
                              y3="-0.059084"
                              z3="0.967816"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.822904"
                              y3="-0.859438"
                              z3="-0.601875"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.817501"
                              y3="0.909525"
                              z3="-0.501551"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.187836"
                              y3="-1.69987"
                              z3="-1.193518"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.248789"
                              y3="1.706627"
                              z3="1.193986"/>
                        <atom elementType="H"
                              id="a21"
                              x3="-0.001251"
                              y3="2.57664"
                              z3="0.735953"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.262602"
                              y3="1.681153"
                              z3="1.283936"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.153867"
                              y3="1.662832"
                              z3="2.122817"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.191077"
                              y3="-1.654431"
                              z3="-1.360818"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.009449"
                              y3="-2.583379"
                              z3="-0.737335"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.285272"
                              y3="-1.650494"
                              z3="-2.088417"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.029502"
                              y3="-0.003591"
                              z3="0.01855"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.088874"
                              y3="-1.271358"
                              z3="1.979359"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.237473"
                              y3="1.312249"
                              z3="-1.898307"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.884549"
                              y3="0.009402"
                              z3="-0.047347"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.134277"
                              y3="-0.024699"
                              z3="0.089084"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.826285"
                              y3="-1.142179"
                              z3="-0.142199"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.204015"
                              y3="-1.175999"
                              z3="-0.204709"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.936786"
                              y3="-0.008296"
                              z3="-0.028928"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.206887"
                              y3="1.154552"
                              z3="0.190607"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.829358"
                              y3="1.106744"
                              z3="0.232963"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.246777"
                              y3="-2.048393"
                              z3="-0.245435"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.70074"
                              y3="-2.119983"
                              z3="-0.391118"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.42989"
                              y3="-0.004618"
                              z3="-0.052017"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.705384"
                              y3="2.1074"
                              z3="0.318499"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.25033"
                              y3="2.009252"
                              z3="0.364236"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.822372"
                              y3="-0.073359"
                              z3="0.966392"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.822233"
                              y3="-0.851784"
                              z3="-0.614087"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.817775"
                              y3="0.915694"
                              z3="-0.489573"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.187772"
                              y3="-1.700786"
                              z3="-1.192539"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.249349"
                              y3="1.706522"
                              z3="1.193789"/>
                        <atom elementType="H"
                              id="a21"
                              x3="-0.001651"
                              y3="2.575271"
                              z3="0.73339"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.263096"
                              y3="1.681185"
                              z3="1.284075"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.154392"
                              y3="1.664987"
                              z3="2.122218"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.190517"
                              y3="-1.654107"
                              z3="-1.362488"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.006368"
                              y3="-2.58311"
                              z3="-0.732642"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.287274"
                              y3="-1.655874"
                              z3="-2.086645"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.029002"
                              y3="-0.00335"
                              z3="0.018486"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.087377"
                              y3="-1.271125"
                              z3="1.97929"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.240635"
                              y3="1.312445"
                              z3="-1.897731"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.884823"
                              y3="0.011278"
                              z3="-0.049902"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.134038"
                              y3="-0.024715"
                              z3="0.090432"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.826366"
                              y3="-1.142183"
                              z3="-0.140373"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.203995"
                              y3="-1.175766"
                              z3="-0.203989"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.93675"
                              y3="-0.007813"
                              z3="-0.029425"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.20671"
                              y3="1.15494"
                              z3="0.189985"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.829169"
                              y3="1.106837"
                              z3="0.233112"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.247072"
                              y3="-2.048716"
                              z3="-0.242269"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.700677"
                              y3="-2.119798"
                              z3="-0.390335"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.429851"
                              y3="-0.004295"
                              z3="-0.053231"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.705079"
                              y3="2.107954"
                              z3="0.317087"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.250357"
                              y3="2.00953"
                              z3="0.364114"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.822799"
                              y3="-0.088184"
                              z3="0.963878"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.821425"
                              y3="-0.843698"
                              z3="-0.627455"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.818031"
                              y3="0.921868"
                              z3="-0.477866"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.187413"
                              y3="-1.701745"
                              z3="-1.1915"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.250328"
                              y3="1.706387"
                              z3="1.193492"/>
                        <atom elementType="H"
                              id="a21"
                              x3="-0.00069"
                              y3="2.574082"
                              z3="0.732077"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.264133"
                              y3="1.682767"
                              z3="1.282974"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.153449"
                              y3="1.665636"
                              z3="2.121921"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.189677"
                              y3="-1.654627"
                              z3="-1.364105"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.004786"
                              y3="-2.583033"
                              z3="-0.728813"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.289553"
                              y3="-1.659553"
                              z3="-2.084724"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.028016"
                              y3="-0.003064"
                              z3="0.018405"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.084961"
                              y3="-1.269983"
                              z3="1.979556"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.243563"
                              y3="1.312522"
                              z3="-1.897238"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.885552"
                              y3="0.012261"
                              z3="-0.052968"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.133868"
                              y3="-0.024642"
                              z3="0.092037"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.826501"
                              y3="-1.142202"
                              z3="-0.137777"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.203975"
                              y3="-1.175563"
                              z3="-0.202845"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.93676"
                              y3="-0.007227"
                              z3="-0.030114"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.206592"
                              y3="1.155364"
                              z3="0.189212"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.829005"
                              y3="1.106964"
                              z3="0.233432"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.24735"
                              y3="-2.049097"
                              z3="-0.237538"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.700512"
                              y3="-2.119738"
                              z3="-0.388896"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.429839"
                              y3="-0.004001"
                              z3="-0.055129"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.704825"
                              y3="2.108564"
                              z3="0.315392"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.250581"
                              y3="2.009909"
                              z3="0.364433"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.823473"
                              y3="-0.110608"
                              z3="0.959607"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.820201"
                              y3="-0.831438"
                              z3="-0.647386"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.818564"
                              y3="0.930572"
                              z3="-0.460173"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.186637"
                              y3="-1.703081"
                              z3="-1.189902"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.251763"
                              y3="1.706635"
                              z3="1.192533"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.000575"
                              y3="2.573144"
                              z3="0.730248"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.265648"
                              y3="1.685777"
                              z3="1.281042"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.15181"
                              y3="1.666378"
                              z3="2.121065"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.188233"
                              y3="-1.655865"
                              z3="-1.366169"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.003724"
                              y3="-2.583042"
                              z3="-0.723991"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.293197"
                              y3="-1.663418"
                              z3="-2.081709"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.026658"
                              y3="-0.002837"
                              z3="0.018359"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.082351"
                              y3="-1.26804"
                              z3="1.980217"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.245209"
                              y3="1.312153"
                              z3="-1.897156"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.886694"
                              y3="0.011783"
                              z3="-0.05547"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.13382"
                              y3="-0.024411"
                              z3="0.093535"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.826675"
                              y3="-1.142194"
                              z3="-0.134933"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.203951"
                              y3="-1.175377"
                              z3="-0.201381"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.936778"
                              y3="-0.00653"
                              z3="-0.030806"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.206523"
                              y3="1.155856"
                              z3="0.188295"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.828826"
                              y3="1.107202"
                              z3="0.233687"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.247559"
                              y3="-2.049397"
                              z3="-0.232277"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.700306"
                              y3="-2.119776"
                              z3="-0.386812"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.42982"
                              y3="-0.003798"
                              z3="-0.057197"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.70462"
                              y3="2.109248"
                              z3="0.313457"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.250831"
                              y3="2.010413"
                              z3="0.36478"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.824081"
                              y3="-0.142762"
                              z3="0.953405"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.818572"
                              y3="-0.813491"
                              z3="-0.674653"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.819573"
                              y3="0.942034"
                              z3="-0.433774"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.185561"
                              y3="-1.70483"
                              z3="-1.187635"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.253225"
                              y3="1.707668"
                              z3="1.190485"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.001342"
                              y3="2.572928"
                              z3="0.726955"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.267127"
                              y3="1.689833"
                              z3="1.278851"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.150443"
                              y3="1.668103"
                              z3="2.119008"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.18635"
                              y3="-1.65785"
                              z3="-1.368213"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.003105"
                              y3="-2.583179"
                              z3="-0.718066"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.297972"
                              y3="-1.667627"
                              z3="-2.077533"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.025223"
                              y3="-0.00276"
                              z3="0.018389"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.080578"
                              y3="-1.265354"
                              z3="1.981466"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.244679"
                              y3="1.311134"
                              z3="-1.89777"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.888006"
                              y3="0.009648"
                              z3="-0.056283"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.133888"
                              y3="-0.02395"
                              z3="0.09446"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.826821"
                              y3="-1.142131"
                              z3="-0.132441"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.203889"
                              y3="-1.17523"
                              z3="-0.199669"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.936726"
                              y3="-0.005777"
                              z3="-0.031225"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.206463"
                              y3="1.156463"
                              z3="0.187042"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.828572"
                              y3="1.107677"
                              z3="0.233294"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.247613"
                              y3="-2.049502"
                              z3="-0.227668"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.700119"
                              y3="-2.119919"
                              z3="-0.383995"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.429735"
                              y3="-0.003798"
                              z3="-0.058639"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.704459"
                              y3="2.110046"
                              z3="0.311008"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.250856"
                              y3="2.011116"
                              z3="0.364072"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.824222"
                              y3="-0.184369"
                              z3="0.945314"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.816682"
                              y3="-0.789416"
                              z3="-0.707717"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.821124"
                              y3="0.955285"
                              z3="-0.397654"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.184331"
                              y3="-1.706847"
                              z3="-1.184871"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.254211"
                              y3="1.709648"
                              z3="1.187294"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.000864"
                              y3="2.573796"
                              z3="0.721883"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.267995"
                              y3="1.694018"
                              z3="1.277185"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.150317"
                              y3="1.67126"
                              z3="2.115512"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.18438"
                              y3="-1.660633"
                              z3="-1.369365"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.003229"
                              y3="-2.583489"
                              z3="-0.711708"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.302925"
                              y3="-1.671798"
                              z3="-2.072786"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.024536"
                              y3="-0.002987"
                              z3="0.018428"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.080884"
                              y3="-1.263188"
                              z3="1.982787"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.241958"
                              y3="1.309304"
                              z3="-1.899299"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.888705"
                              y3="0.007222"
                              z3="-0.054475"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.134018"
                              y3="-0.023511"
                              z3="0.094026"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.826915"
                              y3="-1.142059"
                              z3="-0.131834"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.203878"
                              y3="-1.175158"
                              z3="-0.198489"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.936602"
                              y3="-0.005259"
                              z3="-0.030966"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.206345"
                              y3="1.157009"
                              z3="0.185732"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.82826"
                              y3="1.108211"
                              z3="0.231864"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.247607"
                              y3="-2.049408"
                              z3="-0.226417"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.700223"
                              y3="-2.120048"
                              z3="-0.381528"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.429612"
                              y3="-0.003896"
                              z3="-0.058108"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.704278"
                              y3="2.110724"
                              z3="0.308785"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.250387"
                              y3="2.011689"
                              z3="0.361694"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.823641"
                              y3="-0.216716"
                              z3="0.939692"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.815627"
                              y3="-0.769706"
                              z3="-0.731141"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.822428"
                              y3="0.964573"
                              z3="-0.367081"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.184006"
                              y3="-1.70828"
                              z3="-1.182878"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.25368"
                              y3="1.711681"
                              z3="1.184402"/>
                        <atom elementType="H"
                              id="a21"
                              x3="-0.000057"
                              y3="2.575499"
                              z3="0.717605"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.267271"
                              y3="1.6963"
                              z3="1.276841"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.152054"
                              y3="1.674087"
                              z3="2.112156"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.184003"
                              y3="-1.663375"
                              z3="-1.367787"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.004419"
                              y3="-2.584141"
                              z3="-0.708585"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.30411"
                              y3="-1.673447"
                              z3="-2.070292"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.024802"
                              y3="-0.003416"
                              z3="0.018429"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.08283"
                              y3="-1.261692"
                              z3="1.984093"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.238442"
                              y3="1.30704"
                              z3="-1.901363"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.888507"
                              y3="0.005537"
                              z3="-0.051165"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.134102"
                              y3="-0.02323"
                              z3="0.092642"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.826922"
                              y3="-1.142054"
                              z3="-0.132627"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.203895"
                              y3="-1.175244"
                              z3="-0.197648"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.936423"
                              y3="-0.00512"
                              z3="-0.030104"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.206167"
                              y3="1.157395"
                              z3="0.184456"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.82795"
                              y3="1.108694"
                              z3="0.229634"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.247563"
                              y3="-2.049266"
                              z3="-0.227843"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.700548"
                              y3="-2.12023"
                              z3="-0.37941"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.429461"
                              y3="-0.004065"
                              z3="-0.056009"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.704089"
                              y3="2.111204"
                              z3="0.306731"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.249558"
                              y3="2.012075"
                              z3="0.357788"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.822799"
                              y3="-0.231383"
                              z3="0.938826"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.815527"
                              y3="-0.76041"
                              z3="-0.739734"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.822936"
                              y3="0.96847"
                              z3="-0.350956"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.184564"
                              y3="-1.708684"
                              z3="-1.182346"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.251971"
                              y3="1.712972"
                              z3="1.182878"/>
                        <atom elementType="H"
                              id="a21"
                              x3="-0.000446"
                              y3="2.577442"
                              z3="0.71628"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.265416"
                              y3="1.696257"
                              z3="1.277351"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.154424"
                              y3="1.674885"
                              z3="2.110357"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.185325"
                              y3="-1.665652"
                              z3="-1.363587"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.007116"
                              y3="-2.585108"
                              z3="-0.710359"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.300737"
                              y3="-1.671296"
                              z3="-2.071186"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.025634"
                              y3="-0.003731"
                              z3="0.018365"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.084541"
                              y3="-1.260692"
                              z3="1.985176"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.236747"
                              y3="1.305061"
                              z3="-1.903119"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.887672"
                              y3="0.005454"
                              z3="-0.049131"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.134057"
                              y3="-0.023093"
                              z3="0.091707"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.826938"
                              y3="-1.14208"
                              z3="-0.133042"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.203933"
                              y3="-1.175317"
                              z3="-0.196766"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.936282"
                              y3="-0.00505"
                              z3="-0.029366"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.205984"
                              y3="1.157737"
                              z3="0.183379"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.827711"
                              y3="1.109077"
                              z3="0.227716"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.247645"
                              y3="-2.049236"
                              z3="-0.22896"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.700893"
                              y3="-2.120328"
                              z3="-0.377616"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.429357"
                              y3="-0.004148"
                              z3="-0.054187"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.703896"
                              y3="2.11166"
                              z3="0.304739"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.248801"
                              y3="2.012383"
                              z3="0.354015"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.822275"
                              y3="-0.237657"
                              z3="0.939359"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.815611"
                              y3="-0.756256"
                              z3="-0.742517"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.823048"
                              y3="0.970125"
                              z3="-0.343066"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.185261"
                              y3="-1.708697"
                              z3="-1.182392"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.250554"
                              y3="1.71343"
                              z3="1.18252"/>
                        <atom elementType="H"
                              id="a21"
                              x3="-0.000172"
                              y3="2.57866"
                              z3="0.71685"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.263989"
                              y3="1.695096"
                              z3="1.277243"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.155602"
                              y3="1.674566"
                              z3="2.110086"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.186938"
                              y3="-1.667152"
                              z3="-1.359098"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.009644"
                              y3="-2.586068"
                              z3="-0.713464"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.296049"
                              y3="-1.668622"
                              z3="-2.073302"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.026611"
                              y3="-0.003887"
                              z3="0.018251"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.085403"
                              y3="-1.25933"
                              z3="1.986404"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.23681"
                              y3="1.3030"
                              z3="-1.904759"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.88662"
                              y3="0.006359"
                              z3="-0.048758"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.133937"
                              y3="-0.023002"
                              z3="0.091453"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.827063"
                              y3="-1.142134"
                              z3="-0.13237"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.204038"
                              y3="-1.175327"
                              z3="-0.195469"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.936238"
                              y3="-0.00483"
                              z3="-0.028937"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.205817"
                              y3="1.158181"
                              z3="0.182085"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.827522"
                              y3="1.109442"
                              z3="0.226039"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.247941"
                              y3="-2.049409"
                              z3="-0.228139"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.701245"
                              y3="-2.120401"
                              z3="-0.375373"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.429343"
                              y3="-0.004094"
                              z3="-0.053168"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.703673"
                              y3="2.112278"
                              z3="0.302227"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.248239"
                              y3="2.012755"
                              z3="0.350548"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.822111"
                              y3="-0.246843"
                              z3="0.938208"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.815447"
                              y3="-0.750054"
                              z3="-0.748308"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.823296"
                              y3="0.972599"
                              z3="-0.333341"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.185814"
                              y3="-1.70891"
                              z3="-1.182167"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.249847"
                              y3="1.713564"
                              z3="1.182467"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.000888"
                              y3="2.579353"
                              z3="0.71813"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.263421"
                              y3="1.694197"
                              z3="1.275602"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.155095"
                              y3="1.673822"
                              z3="2.110528"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.188311"
                              y3="-1.668473"
                              z3="-1.354736"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.011857"
                              y3="-2.587196"
                              z3="-0.716125"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.291498"
                              y3="-1.666541"
                              z3="-2.075162"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.027262"
                              y3="-0.003823"
                              z3="0.018202"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.085189"
                              y3="-1.257811"
                              z3="1.987508"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.238021"
                              y3="1.301706"
                              z3="-1.905614"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.885924"
                              y3="0.00724"
                              z3="-0.049848"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.133862"
                              y3="-0.022991"
                              z3="0.091856"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.82723"
                              y3="-1.14225"
                              z3="-0.130901"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.20416"
                              y3="-1.175407"
                              z3="-0.194157"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.936339"
                              y3="-0.004694"
                              z3="-0.028913"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.205801"
                              y3="1.158445"
                              z3="0.181002"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.827525"
                              y3="1.109619"
                              z3="0.225178"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.24823"
                              y3="-2.049732"
                              z3="-0.225556"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.701405"
                              y3="-2.120622"
                              z3="-0.373235"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.429444"
                              y3="-0.004032"
                              z3="-0.053408"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.703606"
                              y3="2.112688"
                              z3="0.300158"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.248215"
                              y3="2.013032"
                              z3="0.348824"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.822476"
                              y3="-0.253085"
                              z3="0.936278"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.81514"
                              y3="-0.74586"
                              z3="-0.753238"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.823517"
                              y3="0.974211"
                              z3="-0.327883"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.18585"
                              y3="-1.708991"
                              z3="-1.182022"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.250236"
                              y3="1.713323"
                              z3="1.182818"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.002237"
                              y3="2.579518"
                              z3="0.720212"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.26406"
                              y3="1.6940"
                              z3="1.273048"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.152728"
                              y3="1.672396"
                              z3="2.111681"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.18879"
                              y3="-1.66899"
                              z3="-1.352325"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.013505"
                              y3="-2.588074"
                              z3="-0.718268"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.289029"
                              y3="-1.664692"
                              z3="-2.076267"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.02745"
                              y3="-0.003674"
                              z3="0.018265"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.084676"
                              y3="-1.256774"
                              z3="1.988135"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.238957"
                              y3="1.301281"
                              z3="-1.905722"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.885793"
                              y3="0.007397"
                              z3="-0.050942"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.133911"
                              y3="-0.022991"
                              z3="0.092373"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.827378"
                              y3="-1.142337"
                              z3="-0.12971"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.204263"
                              y3="-1.175489"
                              z3="-0.193439"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.936505"
                              y3="-0.004646"
                              z3="-0.029141"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.205919"
                              y3="1.158499"
                              z3="0.180496"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.827656"
                              y3="1.109638"
                              z3="0.225127"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.248384"
                              y3="-2.04995"
                              z3="-0.223256"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.701396"
                              y3="-2.120846"
                              z3="-0.372074"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.429589"
                              y3="-0.004037"
                              z3="-0.054197"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.703698"
                              y3="2.112808"
                              z3="0.299243"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.24853"
                              y3="2.013157"
                              z3="0.348857"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.822921"
                              y3="-0.257194"
                              z3="0.934324"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.814872"
                              y3="-0.743251"
                              z3="-0.757041"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.823784"
                              y3="0.975147"
                              z3="-0.325039"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.185544"
                              y3="-1.70905"
                              z3="-1.181812"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.251101"
                              y3="1.713204"
                              z3="1.182955"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.002745"
                              y3="2.579507"
                              z3="0.721287"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.265107"
                              y3="1.694288"
                              z3="1.271053"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.150415"
                              y3="1.671732"
                              z3="2.112412"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.188503"
                              y3="-1.668787"
                              z3="-1.351975"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.014029"
                              y3="-2.588463"
                              z3="-0.718841"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.289032"
                              y3="-1.664049"
                              z3="-2.076206"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.027591"
                              y3="-0.012724"
                              z3="0.018099"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.037314"
                              y3="-1.049987"
                              z3="2.12665"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.26864"
                              y3="1.314619"
                              z3="-1.887456"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.884263"
                              y3="-0.006092"
                              z3="-0.090232"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.132762"
                              y3="-0.04047"
                              z3="0.126683"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.828307"
                              y3="-1.14719"
                              z3="-0.156635"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.204598"
                              y3="-1.176487"
                              z3="-0.235648"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.937297"
                              y3="-0.011729"
                              z3="-0.035787"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.20665"
                              y3="1.142542"
                              z3="0.218393"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.828903"
                              y3="1.089628"
                              z3="0.275381"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.250195"
                              y3="-2.051783"
                              z3="-0.284942"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.700628"
                              y3="-2.114238"
                              z3="-0.457604"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.430127"
                              y3="-0.008089"
                              z3="-0.075941"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.70362"
                              y3="2.094508"
                              z3="0.35935"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.250499"
                              y3="1.989795"
                              z3="0.426968"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.833837"
                              y3="-0.294746"
                              z3="0.899872"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.809365"
                              y3="-0.722519"
                              z3="-0.808165"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.820158"
                              y3="0.981002"
                              z3="-0.317025"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.157119"
                              y3="-1.727737"
                              z3="-1.173302"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.277885"
                              y3="1.712504"
                              z3="1.164042"/>
                        <atom elementType="H"
                              id="a21"
                              x3="-0.017996"
                              y3="2.575927"
                              z3="0.700292"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.293482"
                              y3="1.691248"
                              z3="1.233321"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.106369"
                              y3="1.679563"
                              z3="2.101336"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.156364"
                              y3="-1.68986"
                              z3="-1.365925"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.033153"
                              y3="-2.603309"
                              z3="-0.699026"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.337157"
                              y3="-1.689255"
                              z3="-2.057571"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.025882"
                              y3="-0.01041"
                              z3="0.017182"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.082792"
                              y3="-1.054104"
                              z3="2.119404"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.25244"
                              y3="1.27057"
                              z3="-1.921017"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.887638"
                              y3="-0.010693"
                              z3="-0.06307"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.133103"
                              y3="-0.037824"
                              z3="0.098324"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.829174"
                              y3="-1.139704"
                              z3="-0.196823"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.205555"
                              y3="-1.16679"
                              z3="-0.270847"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.937427"
                              y3="-0.007877"
                              z3="-0.035187"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.205887"
                              y3="1.13796"
                              z3="0.251752"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.827938"
                              y3="1.084278"
                              z3="0.298697"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.252718"
                              y3="-2.04132"
                              z3="-0.345921"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.702508"
                              y3="-2.09826"
                              z3="-0.512273"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.430443"
                              y3="-0.004089"
                              z3="-0.063046"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.702563"
                              y3="2.083212"
                              z3="0.431396"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.249368"
                              y3="1.976605"
                              z3="0.488327"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.825812"
                              y3="-0.320956"
                              z3="0.906143"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.815216"
                              y3="-0.695295"
                              z3="-0.813453"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.822975"
                              y3="0.99126"
                              z3="-0.269839"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.17468"
                              y3="-1.742864"
                              z3="-1.149898"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.266497"
                              y3="1.733592"
                              z3="1.13569"/>
                        <atom elementType="H"
                              id="a21"
                              x3="-0.015621"
                              y3="2.590115"
                              z3="0.653956"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.280551"
                              y3="1.710433"
                              z3="1.22044"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.130722"
                              y3="1.712854"
                              z3="2.067849"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.175668"
                              y3="-1.705223"
                              z3="-1.332508"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.018586"
                              y3="-2.614183"
                              z3="-0.67029"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.309605"
                              y3="-1.716166"
                              z3="-2.039858"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.025337"
                              y3="-0.003859"
                              z3="0.019502"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.137806"
                              y3="-1.077645"
                              z3="2.098208"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.240225"
                              y3="1.21076"
                              z3="-1.960795"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.889087"
                              y3="-0.011776"
                              z3="-0.031145"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.13491"
                              y3="-0.031339"
                              z3="0.07215"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.829435"
                              y3="-1.124846"
                              z3="-0.248598"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.206291"
                              y3="-1.153446"
                              z3="-0.30994"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.938384"
                              y3="-0.004835"
                              z3="-0.029428"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.207068"
                              y3="1.131436"
                              z3="0.292792"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.828883"
                              y3="1.078716"
                              z3="0.327431"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.253455"
                              y3="-2.019466"
                              z3="-0.434433"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.70342"
                              y3="-2.077575"
                              z3="-0.576702"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.431318"
                              y3="-0.002206"
                              z3="-0.047948"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.704224"
                              y3="2.067749"
                              z3="0.512952"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.251057"
                              y3="1.962132"
                              z3="0.554689"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.819717"
                              y3="-0.352936"
                              z3="0.912027"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.820082"
                              y3="-0.667296"
                              z3="-0.819288"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.826485"
                              y3="0.998971"
                              z3="-0.217455"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.192517"
                              y3="-1.759613"
                              z3="-1.115646"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.259876"
                              y3="1.761219"
                              z3="1.102393"/>
                        <atom elementType="H"
                              id="a21"
                              x3="-0.012604"
                              y3="2.608544"
                              z3="0.60343"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.273534"
                              y3="1.737801"
                              z3="1.194427"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.142118"
                              y3="1.751892"
                              z3="2.032773"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.197278"
                              y3="-1.727781"
                              z3="-1.276919"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.013659"
                              y3="-2.626491"
                              z3="-0.632459"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.271084"
                              y3="-1.742989"
                              z3="-2.016888"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.025602"
                              y3="-0.002064"
                              z3="0.020203"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.143178"
                              y3="-1.095663"
                              z3="2.084585"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.240286"
                              y3="1.194082"
                              z3="-1.970891"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.88872"
                              y3="-0.005174"
                              z3="-0.026195"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.136617"
                              y3="-0.02955"
                              z3="0.069558"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.830861"
                              y3="-1.119314"
                              z3="-0.263405"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.208098"
                              y3="-1.148886"
                              z3="-0.319962"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.940321"
                              y3="-0.003753"
                              z3="-0.026484"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.209158"
                              y3="1.129995"
                              z3="0.305156"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.830835"
                              y3="1.077481"
                              z3="0.337001"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.255226"
                              y3="-2.010577"
                              z3="-0.465336"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.705288"
                              y3="-2.070645"
                              z3="-0.595053"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.433306"
                              y3="-0.001308"
                              z3="-0.0441"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.706528"
                              y3="2.064198"
                              z3="0.533831"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.25356"
                              y3="1.959494"
                              z3="0.571397"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.821241"
                              y3="-0.359282"
                              z3="0.913514"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.822309"
                              y3="-0.660634"
                              z3="-0.820335"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.82867"
                              y3="1.001093"
                              z3="-0.206109"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.1997"
                              y3="-1.765906"
                              z3="-1.102703"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.259435"
                              y3="1.768538"
                              z3="1.093096"/>
                        <atom elementType="H"
                              id="a21"
                              x3="-0.001759"
                              y3="2.612718"
                              z3="0.594379"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.27419"
                              y3="1.750925"
                              z3="1.174955"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.133064"
                              y3="1.758917"
                              z3="2.027517"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.207376"
                              y3="-1.740337"
                              z3="-1.246114"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.019772"
                              y3="-2.630521"
                              z3="-0.621004"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.247319"
                              y3="-1.748707"
                              z3="-2.012372"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.026401"
                              y3="-0.001755"
                              z3="0.019432"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.133437"
                              y3="-1.118917"
                              z3="2.067215"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.242004"
                              y3="1.184944"
                              z3="-1.977167"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.887578"
                              y3="0.005944"
                              z3="-0.02822"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.139413"
                              y3="-0.028627"
                              z3="0.070858"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.833955"
                              y3="-1.114296"
                              z3="-0.274904"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.211534"
                              y3="-1.144214"
                              z3="-0.328618"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.943714"
                              y3="-0.002113"
                              z3="-0.024281"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.212454"
                              y3="1.129541"
                              z3="0.31497"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.834065"
                              y3="1.076588"
                              z3="0.345645"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.258898"
                              y3="-2.002262"
                              z3="-0.492351"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.708845"
                              y3="-2.063652"
                              z3="-0.611621"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.436802"
                              y3="0.000279"
                              z3="-0.041189"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.709847"
                              y3="2.062404"
                              z3="0.549205"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.257462"
                              y3="1.95791"
                              z3="0.584817"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.824762"
                              y3="-0.360289"
                              z3="0.915585"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.825864"
                              y3="-0.656873"
                              z3="-0.819366"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.832033"
                              y3="1.003236"
                              z3="-0.200675"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.208493"
                              y3="-1.773267"
                              z3="-1.089449"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.258974"
                              y3="1.773086"
                              z3="1.085614"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.014179"
                              y3="2.614892"
                              z3="0.591389"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.275138"
                              y3="1.763814"
                              z3="1.150986"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.119065"
                              y3="1.761886"
                              z3="2.026003"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.219464"
                              y3="-1.754522"
                              z3="-1.209617"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.02778"
                              y3="-2.634617"
                              z3="-0.609774"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.217193"
                              y3="-1.753999"
                              z3="-2.009356"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.02732"
                              y3="-0.002685"
                              z3="0.017862"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.119465"
                              y3="-1.130878"
                              z3="2.058171"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.241964"
                              y3="1.188126"
                              z3="-1.976782"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.886449"
                              y3="0.010886"
                              z3="-0.033715"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.14137"
                              y3="-0.028616"
                              z3="0.072845"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.836256"
                              y3="-1.112563"
                              z3="-0.278197"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.213875"
                              y3="-1.142164"
                              z3="-0.332423"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.946012"
                              y3="-0.001116"
                              z3="-0.024419"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.214608"
                              y3="1.129698"
                              z3="0.31782"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.836277"
                              y3="1.076197"
                              z3="0.349214"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.261319"
                              y3="-1.999471"
                              z3="-0.500488"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.711145"
                              y3="-2.060595"
                              z3="-0.618882"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.439142"
                              y3="0.001201"
                              z3="-0.040807"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.711934"
                              y3="2.062186"
                              z3="0.553722"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.260042"
                              y3="1.957175"
                              z3="0.590715"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.827006"
                              y3="-0.356589"
                              z3="0.917067"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.828308"
                              y3="-0.658133"
                              z3="-0.817129"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.834306"
                              y3="1.003777"
                              z3="-0.203149"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.212617"
                              y3="-1.777066"
                              z3="-1.083534"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.258649"
                              y3="1.773628"
                              z3="1.083134"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.021422"
                              y3="2.615277"
                              z3="0.592432"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.275386"
                              y3="1.767704"
                              z3="1.139484"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.111882"
                              y3="1.762624"
                              z3="2.026503"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.224876"
                              y3="-1.760073"
                              z3="-1.193135"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.030717"
                              y3="-2.636111"
                              z3="-0.60345"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.203667"
                              y3="-1.757298"
                              z3="-2.007729"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.02844"
                              y3="-0.004019"
                              z3="0.016261"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.104774"
                              y3="-1.137224"
                              z3="2.053634"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.240214"
                              y3="1.197339"
                              z3="-1.972944"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.885328"
                              y3="0.011061"
                              z3="-0.03997"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.142843"
                              y3="-0.029047"
                              z3="0.07474"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.837921"
                              y3="-1.112462"
                              z3="-0.27814"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.21544"
                              y3="-1.141523"
                              z3="-0.334297"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.947598"
                              y3="-0.000673"
                              z3="-0.025595"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.216118"
                              y3="1.129618"
                              z3="0.318463"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.837893"
                              y3="1.075652"
                              z3="0.351381"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.262756"
                              y3="-1.999331"
                              z3="-0.500227"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.712544"
                              y3="-2.059459"
                              z3="-0.622578"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.440718"
                              y3="0.001759"
                              z3="-0.042156"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.713396"
                              y3="2.061972"
                              z3="0.554969"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.261846"
                              y3="1.956158"
                              z3="0.595015"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.828687"
                              y3="-0.349824"
                              z3="0.917941"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.829921"
                              y3="-0.662382"
                              z3="-0.814324"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.835709"
                              y3="1.003394"
                              z3="-0.210745"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.213844"
                              y3="-1.778869"
                              z3="-1.081087"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.258416"
                              y3="1.773083"
                              z3="1.082431"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.022951"
                              y3="2.615482"
                              z3="0.593521"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.275373"
                              y3="1.767037"
                              z3="1.13431"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.108539"
                              y3="1.764216"
                              z3="2.027189"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.226307"
                              y3="-1.760063"
                              z3="-1.188743"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.029752"
                              y3="-2.636092"
                              z3="-0.598133"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.201266"
                              y3="-1.760684"
                              z3="-2.005785"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.029165"
                              y3="-0.004657"
                              z3="0.015783"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.09919"
                              y3="-1.1381"
                              z3="2.053553"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.238102"
                              y3="1.203518"
                              z3="-1.969905"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.884823"
                              y3="0.008346"
                              z3="-0.042009"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.143223"
                              y3="-0.029499"
                              z3="0.075088"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.838255"
                              y3="-1.113042"
                              z3="-0.2776"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.215685"
                              y3="-1.141774"
                              z3="-0.33498"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.947859"
                              y3="-0.000829"
                              z3="-0.026436"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.216391"
                              y3="1.129055"
                              z3="0.3189"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.838224"
                              y3="1.074967"
                              z3="0.352609"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.262832"
                              y3="-2.000164"
                              z3="-0.497993"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.712709"
                              y3="-2.059521"
                              z3="-0.623879"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.440944"
                              y3="0.001941"
                              z3="-0.043587"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.713659"
                              y3="2.061224"
                              z3="0.556137"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.262097"
                              y3="1.954911"
                              z3="0.597952"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.829127"
                              y3="-0.344237"
                              z3="0.918365"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.830232"
                              y3="-0.666215"
                              z3="-0.812172"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.835657"
                              y3="1.002779"
                              z3="-0.217456"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.213039"
                              y3="-1.778691"
                              z3="-1.081321"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.258033"
                              y3="1.773056"
                              z3="1.082294"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.020527"
                              y3="2.615839"
                              z3="0.592295"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.274944"
                              y3="1.764795"
                              z3="1.134823"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.109346"
                              y3="1.76689"
                              z3="2.026882"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.225006"
                              y3="-1.756805"
                              z3="-1.193006"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.026426"
                              y3="-2.635194"
                              z3="-0.595094"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.206254"
                              y3="-1.763471"
                              z3="-2.004112"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.029727"
                              y3="-0.004859"
                              z3="0.015792"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.098166"
                              y3="-1.13898"
                              z3="2.053632"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.236722"
                              y3="1.206122"
                              z3="-1.968496"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.884546"
                              y3="0.006279"
                              z3="-0.041737"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.143231"
                              y3="-0.029942"
                              z3="0.074746"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.8382"
                              y3="-1.113386"
                              z3="-0.278264"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.215607"
                              y3="-1.141874"
                              z3="-0.336036"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.947712"
                              y3="-0.00105"
                              z3="-0.026717"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.216224"
                              y3="1.128253"
                              z3="0.320341"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.838088"
                              y3="1.074106"
                              z3="0.354185"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.262654"
                              y3="-2.00048"
                              z3="-0.498362"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.712691"
                              y3="-2.059284"
                              z3="-0.625805"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.440766"
                              y3="0.002222"
                              z3="-0.0444"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.713448"
                              y3="2.060088"
                              z3="0.558978"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.261758"
                              y3="1.953384"
                              z3="0.60129"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.829173"
                              y3="-0.33883"
                              z3="0.919292"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.830292"
                              y3="-0.669558"
                              z3="-0.809628"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.835064"
                              y3="1.002368"
                              z3="-0.223131"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.21252"
                              y3="-1.778261"
                              z3="-1.081616"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.257242"
                              y3="1.773684"
                              z3="1.081757"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.01824"
                              y3="2.616193"
                              z3="0.589503"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.274066"
                              y3="1.763241"
                              z3="1.136035"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.111264"
                              y3="1.770223"
                              z3="2.025894"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.223998"
                              y3="-1.753688"
                              z3="-1.197116"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.022805"
                              y3="-2.63422"
                              z3="-0.592355"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.210599"
                              y3="-1.766631"
                              z3="-2.002653"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.030437"
                              y3="-0.004925"
                              z3="0.01594"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.098728"
                              y3="-1.141597"
                              z3="2.05278"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.235711"
                              y3="1.20775"
                              z3="-1.967505"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.884231"
                              y3="0.004921"
                              z3="-0.040379"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.14313"
                              y3="-0.0305"
                              z3="0.074116"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.838069"
                              y3="-1.113441"
                              z3="-0.280289"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.215501"
                              y3="-1.141663"
                              z3="-0.338051"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.947465"
                              y3="-0.001278"
                              z3="-0.02678"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.215914"
                              y3="1.127189"
                              z3="0.322795"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.837811"
                              y3="1.072956"
                              z3="0.356476"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.262472"
                              y3="-2.000203"
                              z3="-0.501514"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.71275"
                              y3="-2.058473"
                              z3="-0.629358"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.440499"
                              y3="0.002654"
                              z3="-0.044755"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.713058"
                              y3="2.058509"
                              z3="0.563631"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.261194"
                              y3="1.951368"
                              z3="0.605813"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.829024"
                              y3="-0.33011"
                              z3="0.921802"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.830571"
                              y3="-0.674961"
                              z3="-0.804456"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.834189"
                              y3="1.001629"
                              z3="-0.231294"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.212467"
                              y3="-1.777763"
                              z3="-1.081751"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.255976"
                              y3="1.774662"
                              z3="1.081003"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.015997"
                              y3="2.616289"
                              z3="0.585283"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.272695"
                              y3="1.76171"
                              z3="1.137496"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.113922"
                              y3="1.774846"
                              z3="2.024563"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.223465"
                              y3="-1.750292"
                              z3="-1.200755"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.018302"
                              y3="-2.632765"
                              z3="-0.588519"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.214148"
                              y3="-1.771392"
                              z3="-2.001162"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.031206"
                              y3="-0.004913"
                              z3="0.016045"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.099697"
                              y3="-1.146218"
                              z3="2.050627"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.235731"
                              y3="1.209088"
                              z3="-1.966583"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.883862"
                              y3="0.005111"
                              z3="-0.038948"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.143006"
                              y3="-0.031124"
                              z3="0.073682"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.837985"
                              y3="-1.113173"
                              z3="-0.283141"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.215488"
                              y3="-1.141148"
                              z3="-0.340658"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.947284"
                              y3="-0.001462"
                              z3="-0.026705"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.21563"
                              y3="1.126137"
                              z3="0.325593"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.837587"
                              y3="1.071761"
                              z3="0.359022"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.26242"
                              y3="-1.999346"
                              z3="-0.506764"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.712939"
                              y3="-2.057192"
                              z3="-0.633991"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.440315"
                              y3="0.00315"
                              z3="-0.04462"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.712674"
                              y3="2.056928"
                              z3="0.568715"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.260708"
                              y3="1.949368"
                              z3="0.610452"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.828836"
                              y3="-0.317333"
                              z3="0.926109"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.831179"
                              y3="-0.683129"
                              z3="-0.796004"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.833267"
                              y3="1.000215"
                              z3="-0.242795"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.212981"
                              y3="-1.777269"
                              z3="-1.081834"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.25464"
                              y3="1.775381"
                              z3="1.08064"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.014265"
                              y3="2.615672"
                              z3="0.580979"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.271261"
                              y3="1.76013"
                              z3="1.139107"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.116614"
                              y3="1.779664"
                              z3="2.023609"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.223625"
                              y3="-1.74717"
                              z3="-1.203265"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.013615"
                              y3="-2.630845"
                              z3="-0.584027"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.215987"
                              y3="-1.777163"
                              z3="-2.000113"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.031797"
                              y3="-0.004806"
                              z3="0.016008"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.100322"
                              y3="-1.151632"
                              z3="2.047703"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.236953"
                              y3="1.210827"
                              z3="-1.965388"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.883539"
                              y3="0.006784"
                              z3="-0.038389"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.142911"
                              y3="-0.031629"
                              z3="0.073708"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.837949"
                              y3="-1.11266"
                              z3="-0.285863"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.215549"
                              y3="-1.140513"
                              z3="-0.34317"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.947262"
                              y3="-0.00162"
                              z3="-0.026672"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.215531"
                              y3="1.125377"
                              z3="0.32779"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.837577"
                              y3="1.070874"
                              z3="0.361079"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.262454"
                              y3="-1.998194"
                              z3="-0.512227"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.713102"
                              y3="-2.05587"
                              z3="-0.638477"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.440308"
                              y3="0.003466"
                              z3="-0.044189"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.712519"
                              y3="2.055784"
                              z3="0.572533"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.260613"
                              y3="1.948016"
                              z3="0.613892"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.828704"
                              y3="-0.301581"
                              z3="0.931573"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.831998"
                              y3="-0.693722"
                              z3="-0.784954"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.832572"
                              y3="0.997822"
                              z3="-0.257119"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.213699"
                              y3="-1.776755"
                              z3="-1.082128"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.253941"
                              y3="1.775292"
                              z3="1.081249"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.012943"
                              y3="2.614193"
                              z3="0.578138"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.270476"
                              y3="1.758407"
                              z3="1.141081"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.118629"
                              y3="1.783283"
                              z3="2.02362"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.224121"
                              y3="-1.744744"
                              z3="-1.205039"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.009623"
                              y3="-2.628688"
                              z3="-0.579866"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.216519"
                              y3="-1.782591"
                              z3="-1.999762"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.031949"
                              y3="-0.004708"
                              z3="0.015761"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.100246"
                              y3="-1.155993"
                              z3="2.04495"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.238682"
                              y3="1.212611"
                              z3="-1.964252"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.883409"
                              y3="0.009183"
                              z3="-0.03894"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.142924"
                              y3="-0.031893"
                              z3="0.073928"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.838024"
                              y3="-1.112098"
                              z3="-0.287796"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.215721"
                              y3="-1.139931"
                              z3="-0.345035"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.947432"
                              y3="-0.001682"
                              z3="-0.026753"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.215632"
                              y3="1.125044"
                              z3="0.328939"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.837783"
                              y3="1.070428"
                              z3="0.362188"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.262642"
                              y3="-1.99721"
                              z3="-0.516168"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.713253"
                              y3="-2.054851"
                              z3="-0.641744"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.440499"
                              y3="0.003636"
                              z3="-0.043664"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.712594"
                              y3="2.055263"
                              z3="0.574481"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.260911"
                              y3="1.94746"
                              z3="0.615668"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.828668"
                              y3="-0.286807"
                              z3="0.936638"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.832859"
                              y3="-0.703816"
                              z3="-0.774221"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.832285"
                              y3="0.995145"
                              z3="-0.270608"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.214589"
                              y3="-1.776493"
                              z3="-1.082465"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.253931"
                              y3="1.774438"
                              z3="1.08251"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.012469"
                              y3="2.61236"
                              z3="0.577444"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.270404"
                              y3="1.757186"
                              z3="1.142968"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.119832"
                              y3="1.784635"
                              z3="2.024343"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.224896"
                              y3="-1.743487"
                              z3="-1.206142"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.006833"
                              y3="-2.627116"
                              z3="-0.577051"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.216052"
                              y3="-1.786182"
                              z3="-1.99985"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.031641"
                              y3="-0.004595"
                              z3="0.015522"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.099807"
                              y3="-1.157577"
                              z3="2.043659"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.240001"
                              y3="1.214208"
                              z3="-1.963285"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.883538"
                              y3="0.010645"
                              z3="-0.040154"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.142974"
                              y3="-0.031879"
                              z3="0.074194"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.838034"
                              y3="-1.111793"
                              z3="-0.288293"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.215791"
                              y3="-1.139717"
                              z3="-0.345698"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.947606"
                              y3="-0.001766"
                              z3="-0.026927"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.215827"
                              y3="1.125004"
                              z3="0.32905"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.838047"
                              y3="1.070404"
                              z3="0.362369"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.262697"
                              y3="-1.996825"
                              z3="-0.517178"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.713169"
                              y3="-2.054561"
                              z3="-0.642904"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.440685"
                              y3="0.003562"
                              z3="-0.04354"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.712839"
                              y3="2.055193"
                              z3="0.57462"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.26139"
                              y3="1.94759"
                              z3="0.615905"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.828761"
                              y3="-0.27689"
                              z3="0.939695"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.833312"
                              y3="-0.710917"
                              z3="-0.767053"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.832252"
                              y3="0.992929"
                              z3="-0.280189"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.214925"
                              y3="-1.776322"
                              z3="-1.082949"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.254585"
                              y3="1.773373"
                              z3="1.083847"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.012233"
                              y3="2.611018"
                              z3="0.578466"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.271006"
                              y3="1.756649"
                              z3="1.144566"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.120144"
                              y3="1.783958"
                              z3="2.025271"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.225129"
                              y3="-1.743208"
                              z3="-1.207429"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.005839"
                              y3="-2.626403"
                              z3="-0.576336"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.216195"
                              y3="-1.786959"
                              z3="-2.000099"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.031837"
                              y3="-0.014719"
                              z3="0.015435"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.051719"
                              y3="-0.946023"
                              z3="2.171218"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.27039"
                              y3="1.22561"
                              z3="-1.946934"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.882259"
                              y3="-0.001359"
                              z3="-0.078028"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.142077"
                              y3="-0.054239"
                              z3="0.107751"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.839114"
                              y3="-1.113761"
                              z3="-0.313844"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.216405"
                              y3="-1.135885"
                              z3="-0.385878"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.948362"
                              y3="-0.00843"
                              z3="-0.032476"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.216259"
                              y3="1.103813"
                              z3="0.366555"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.838968"
                              y3="1.043534"
                              z3="0.411464"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.264635"
                              y3="-1.990511"
                              z3="-0.57691"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.71305"
                              y3="-2.037473"
                              z3="-0.725114"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.441263"
                              y3="0.001925"
                              z3="-0.063447"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.712345"
                              y3="2.028747"
                              z3="0.633905"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.262811"
                              y3="1.913236"
                              z3="0.692026"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.839752"
                              y3="-0.311319"
                              z3="0.906323"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.828974"
                              y3="-0.6864"
                              z3="-0.815455"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.827574"
                              y3="1.000632"
                              z3="-0.269748"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.191481"
                              y3="-1.795144"
                              z3="-1.074226"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.276308"
                              y3="1.771313"
                              z3="1.064467"/>
                        <atom elementType="H"
                              id="a21"
                              x3="-0.001904"
                              y3="2.605361"
                              z3="0.557129"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.29378"
                              y3="1.753389"
                              z3="1.107269"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.081685"
                              y3="1.790043"
                              z3="2.012461"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.198996"
                              y3="-1.762792"
                              z3="-1.220721"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.018181"
                              y3="-2.641238"
                              z3="-0.556085"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.259385"
                              y3="-1.813188"
                              z3="-1.982008"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.030156"
                              y3="-0.0119"
                              z3="0.014474"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.094569"
                              y3="-0.952998"
                              z3="2.16285"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.25671"
                              y3="1.183248"
                              z3="-1.976602"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.88513"
                              y3="-0.004145"
                              z3="-0.053391"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.142115"
                              y3="-0.049239"
                              z3="0.082053"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.839911"
                              y3="-1.102095"
                              z3="-0.351153"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.21732"
                              y3="-1.122224"
                              z3="-0.418208"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.948066"
                              y3="-0.004537"
                              z3="-0.031873"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.214785"
                              y3="1.094924"
                              z3="0.398333"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.837448"
                              y3="1.034042"
                              z3="0.435127"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.267318"
                              y3="-1.973226"
                              z3="-0.633372"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.715145"
                              y3="-2.01494"
                              z3="-0.775895"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.441055"
                              y3="0.00547"
                              z3="-0.052733"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.710138"
                              y3="2.008918"
                              z3="0.701225"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.260516"
                              y3="1.890344"
                              z3="0.751813"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.832802"
                              y3="-0.334408"
                              z3="0.910122"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.833147"
                              y3="-0.661726"
                              z3="-0.820348"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.82937"
                              y3="1.008705"
                              z3="-0.228675"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.206256"
                              y3="-1.808014"
                              z3="-1.050089"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.266646"
                              y3="1.790994"
                              z3="1.035393"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.000991"
                              y3="2.617358"
                              z3="0.511566"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.283137"
                              y3="1.772768"
                              z3="1.091259"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.102377"
                              y3="1.820994"
                              z3="1.978779"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.215509"
                              y3="-1.778136"
                              z3="-1.183779"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.010927"
                              y3="-2.649229"
                              z3="-0.528254"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.231871"
                              y3="-1.835824"
                              z3="-1.963494"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.028624"
                              y3="-0.003539"
                              z3="0.015351"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.16476"
                              y3="-0.9823"
                              z3="2.136639"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.234776"
                              y3="1.1055"
                              z3="-2.026072"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.887168"
                              y3="-0.006139"
                              z3="-0.013265"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.14323"
                              y3="-0.035801"
                              z3="0.04666"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.839799"
                              y3="-1.074103"
                              z3="-0.41645"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.217742"
                              y3="-1.09708"
                              z3="-0.468766"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.948105"
                              y3="-0.000625"
                              z3="-0.025682"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.214685"
                              y3="1.078498"
                              z3="0.452102"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.837015"
                              y3="1.021058"
                              z3="0.472096"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.267731"
                              y3="-1.929204"
                              z3="-0.744267"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.716308"
                              y3="-1.974959"
                              z3="-0.859706"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.441004"
                              y3="0.00666"
                              z3="-0.034764"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.710275"
                              y3="1.972395"
                              z3="0.809492"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.259965"
                              y3="1.856331"
                              z3="0.839206"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.824103"
                              y3="-0.374733"
                              z3="0.915586"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.837738"
                              y3="-0.627827"
                              z3="-0.826934"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.832887"
                              y3="1.01535"
                              z3="-0.164598"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.225191"
                              y3="-1.827978"
                              z3="-1.002747"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.257958"
                              y3="1.824543"
                              z3="0.988488"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.015914"
                              y3="2.636687"
                              z3="0.446627"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.27469"
                              y3="1.81318"
                              z3="1.04558"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.110062"
                              y3="1.867096"
                              z3="1.931879"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.238658"
                              y3="-1.810826"
                              z3="-1.101378"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.019619"
                              y3="-2.660625"
                              z3="-0.478741"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.179383"
                              y3="-1.866436"
                              z3="-1.931206"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.027984"
                              y3="-0.000344"
                              z3="0.014493"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.192521"
                              y3="-1.004132"
                              z3="2.117097"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.215128"
                              y3="1.057789"
                              z3="-2.055207"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.887434"
                              y3="-0.002542"
                              z3="0.006065"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.144782"
                              y3="-0.024092"
                              z3="0.026405"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.840808"
                              y3="-1.053128"
                              z3="-0.456437"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.219276"
                              y3="-1.079672"
                              z3="-0.498759"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.949792"
                              y3="0.001451"
                              z3="-0.020497"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.216701"
                              y3="1.068999"
                              z3="0.483394"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.838595"
                              y3="1.016673"
                              z3="0.489867"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.268644"
                              y3="-1.894179"
                              z3="-0.818425"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.717987"
                              y3="-1.947999"
                              z3="-0.910539"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.442808"
                              y3="0.005185"
                              z3="-0.021978"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.71295"
                              y3="1.949706"
                              z3="0.871515"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.262042"
                              y3="1.841866"
                              z3="0.879961"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.820427"
                              y3="-0.400714"
                              z3="0.920511"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.841899"
                              y3="-0.610224"
                              z3="-0.827974"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.837636"
                              y3="1.015892"
                              z3="-0.124947"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.236396"
                              y3="-1.84176"
                              z3="-0.971041"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.253596"
                              y3="1.840914"
                              z3="0.962634"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.040312"
                              y3="2.644781"
                              z3="0.419519"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.271272"
                              y3="1.841972"
                              z3="1.003719"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.098904"
                              y3="1.886175"
                              z3="1.911945"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.253048"
                              y3="-1.8397"
                              z3="-1.030674"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.041061"
                              y3="-2.666503"
                              z3="-0.450726"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.131548"
                              y3="-1.881292"
                              z3="-1.914792"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.027789"
                              y3="-0.000319"
                              z3="0.011694"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.204169"
                              y3="-1.024924"
                              z3="2.099136"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.191163"
                              y3="1.017036"
                              z3="-2.08037"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.88707"
                              y3="0.001623"
                              z3="0.017986"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.146801"
                              y3="-0.01035"
                              z3="0.006705"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.842641"
                              y3="-1.031101"
                              z3="-0.493838"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.221532"
                              y3="-1.062207"
                              z3="-0.526186"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.95233"
                              y3="0.003559"
                              z3="-0.015735"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.21967"
                              y3="1.061794"
                              z3="0.508669"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.841241"
                              y3="1.015785"
                              z3="0.501456"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.269983"
                              y3="-1.856824"
                              z3="-0.88895"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.720155"
                              y3="-1.921848"
                              z3="-0.95619"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.445486"
                              y3="0.001933"
                              z3="-0.007973"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.716692"
                              y3="1.930071"
                              z3="0.923085"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.265564"
                              y3="1.83394"
                              z3="0.907686"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.816463"
                              y3="-0.42593"
                              z3="0.927528"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.84702"
                              y3="-0.596942"
                              z3="-0.82527"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.844235"
                              y3="1.013363"
                              z3="-0.086813"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.246411"
                              y3="-1.855935"
                              z3="-0.94062"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.248636"
                              y3="1.851966"
                              z3="0.941655"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.066134"
                              y3="2.650228"
                              z3="0.402351"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.26684"
                              y3="1.865794"
                              z3="0.964787"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.08705"
                              y3="1.899166"
                              z3="1.897129"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.264648"
                              y3="-1.86882"
                              z3="-0.958074"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.065924"
                              y3="-2.671291"
                              z3="-0.425465"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.081622"
                              y3="-1.894647"
                              z3="-1.899254"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.028232"
                              y3="-0.002372"
                              z3="0.009081"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.200729"
                              y3="-1.033352"
                              z3="2.092711"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.176597"
                              y3="1.005805"
                              z3="-2.088953"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.886419"
                              y3="0.000382"
                              z3="0.018771"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.147909"
                              y3="-0.002476"
                              z3="-0.002621"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.843524"
                              y3="-1.020485"
                              z3="-0.509937"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.222467"
                              y3="-1.054804"
                              z3="-0.537263"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.953781"
                              y3="0.004492"
                              z3="-0.014325"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.221689"
                              y3="1.060805"
                              z3="0.515126"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.843186"
                              y3="1.01834"
                              z3="0.502032"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.269774"
                              y3="-1.839218"
                              z3="-0.918108"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.720624"
                              y3="-1.911856"
                              z3="-0.973057"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.446936"
                              y3="-0.001429"
                              z3="-0.000391"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.71938"
                              y3="1.924497"
                              z3="0.938232"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.268339"
                              y3="1.835684"
                              z3="0.911294"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.813268"
                              y3="-0.437419"
                              z3="0.933202"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.849783"
                              y3="-0.595254"
                              z3="-0.820796"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.848741"
                              y3="1.009486"
                              z3="-0.070293"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.249121"
                              y3="-1.862339"
                              z3="-0.927947"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.246283"
                              y3="1.853811"
                              z3="0.935872"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.076677"
                              y3="2.652191"
                              z3="0.401548"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.264538"
                              y3="1.872633"
                              z3="0.95054"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.081568"
                              y3="1.901648"
                              z3="1.894081"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.26743"
                              y3="-1.882168"
                              z3="-0.925985"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.079978"
                              y3="-2.672224"
                              z3="-0.414889"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.060668"
                              y3="-1.899259"
                              z3="-1.892794"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.029245"
                              y3="-0.004883"
                              z3="0.006501"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.192976"
                              y3="-1.034802"
                              z3="2.091835"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.165127"
                              y3="1.008638"
                              z3="-2.090362"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.885414"
                              y3="-0.005243"
                              z3="0.01585"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.148547"
                              y3="0.00261"
                              z3="-0.007803"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.843724"
                              y3="-1.015521"
                              z3="-0.516565"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.222527"
                              y3="-1.052322"
                              z3="-0.541185"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.954573"
                              y3="0.004761"
                              z3="-0.01454"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.223236"
                              y3="1.062349"
                              z3="0.513467"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.844725"
                              y3="1.022195"
                              z3="0.497782"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.268525"
                              y3="-1.831572"
                              z3="-0.928149"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.719998"
                              y3="-1.909609"
                              z3="-0.977323"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.447627"
                              y3="-0.004887"
                              z3="0.004214"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.721622"
                              y3="1.924983"
                              z3="0.937855"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.270647"
                              y3="1.841046"
                              z3="0.905242"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.810023"
                              y3="-0.443239"
                              z3="0.938213"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.851364"
                              y3="-0.598558"
                              z3="-0.815894"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.852184"
                              y3="1.005119"
                              z3="-0.063025"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.248076"
                              y3="-1.864828"
                              z3="-0.923554"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.245216"
                              y3="1.852313"
                              z3="0.936466"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.07746"
                              y3="2.653846"
                              z3="0.406524"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.263481"
                              y3="1.870981"
                              z3="0.949125"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.080523"
                              y3="1.900668"
                              z3="1.895408"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.266336"
                              y3="-1.887562"
                              z3="-0.914914"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.088044"
                              y3="-2.671165"
                              z3="-0.409726"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.055884"
                              y3="-1.900196"
                              z3="-1.890314"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.030075"
                              y3="-0.005458"
                              z3="0.005502"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.190839"
                              y3="-1.032628"
                              z3="2.092919"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.160826"
                              y3="1.01253"
                              z3="-2.089659"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.884658"
                              y3="-0.009218"
                              z3="0.015053"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.148647"
                              y3="0.003604"
                              z3="-0.009087"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.843576"
                              y3="-1.015368"
                              z3="-0.516809"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.222265"
                              y3="-1.052674"
                              z3="-0.541105"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.954582"
                              y3="0.004592"
                              z3="-0.01497"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.223528"
                              y3="1.062871"
                              z3="0.511782"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.845009"
                              y3="1.023249"
                              z3="0.495755"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.267932"
                              y3="-1.831652"
                              z3="-0.927133"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.719526"
                              y3="-1.910448"
                              z3="-0.976465"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.447565"
                              y3="-0.005931"
                              z3="0.004855"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.722091"
                              y3="1.925678"
                              z3="0.935588"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.271023"
                              y3="1.84251"
                              z3="0.902498"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.80884"
                              y3="-0.444621"
                              z3="0.939106"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.851572"
                              y3="-0.599824"
                              z3="-0.814935"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.852865"
                              y3="1.003794"
                              z3="-0.061902"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.246702"
                              y3="-1.864478"
                              z3="-0.923874"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.24495"
                              y3="1.851804"
                              z3="0.937389"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.073618"
                              y3="2.655422"
                              z3="0.408052"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.263248"
                              y3="1.86788"
                              z3="0.952308"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.082336"
                              y3="1.900613"
                              z3="1.895799"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.265027"
                              y3="-1.886424"
                              z3="-0.917883"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.087824"
                              y3="-2.670153"
                              z3="-0.407987"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.060104"
                              y3="-1.900547"
                              z3="-1.889668"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.030723"
                              y3="-0.005432"
                              z3="0.005011"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.191056"
                              y3="-1.031751"
                              z3="2.093027"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.158833"
                              y3="1.012784"
                              z3="-2.090125"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.884086"
                              y3="-0.010781"
                              z3="0.015607"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.148668"
                              y3="0.003669"
                              z3="-0.009774"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.843593"
                              y3="-1.015523"
                              z3="-0.517115"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.222239"
                              y3="-1.052755"
                              z3="-0.541265"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.954511"
                              y3="0.004536"
                              z3="-0.014973"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.223427"
                              y3="1.062518"
                              z3="0.512117"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.844891"
                              y3="1.022952"
                              z3="0.495824"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.268016"
                              y3="-1.831945"
                              z3="-0.927142"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.7196"
                              y3="-1.910391"
                              z3="-0.976742"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.447471"
                              y3="-0.005852"
                              z3="0.004814"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.721897"
                              y3="1.925165"
                              z3="0.936356"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.270707"
                              y3="1.841812"
                              z3="0.903052"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.808608"
                              y3="-0.445705"
                              z3="0.938565"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.851625"
                              y3="-0.598702"
                              z3="-0.815636"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.852747"
                              y3="1.003958"
                              z3="-0.060567"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.246583"
                              y3="-1.864207"
                              z3="-0.923723"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.244262"
                              y3="1.852349"
                              z3="0.936905"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.072093"
                              y3="2.656855"
                              z3="0.407592"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.262595"
                              y3="1.866889"
                              z3="0.952933"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.083479"
                              y3="1.901205"
                              z3="1.895158"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.264953"
                              y3="-1.885103"
                              z3="-0.919641"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.08618"
                              y3="-2.669667"
                              z3="-0.406318"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.062178"
                              y3="-1.901758"
                              z3="-1.888811"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.030606"
                              y3="-0.017025"
                              z3="0.004842"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.15253"
                              y3="-0.813241"
                              z3="2.208911"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.199275"
                              y3="1.026643"
                              z3="-2.075444"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.884404"
                              y3="-0.022252"
                              z3="-0.020635"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.148841"
                              y3="-0.022689"
                              z3="0.022621"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.843853"
                              y3="-1.014304"
                              z3="-0.539847"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.222456"
                              y3="-1.043943"
                              z3="-0.577818"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.954379"
                              y3="-0.002224"
                              z3="-0.019616"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.222914"
                              y3="1.035605"
                              z3="0.547549"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.844421"
                              y3="0.989887"
                              z3="0.542485"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.26847"
                              y3="-1.815366"
                              z3="-0.980731"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.72006"
                              y3="-1.881759"
                              z3="-1.052051"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.447568"
                              y3="-0.006076"
                              z3="-0.013627"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.721058"
                              y3="1.888755"
                              z3="0.991482"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.269861"
                              y3="1.796217"
                              z3="0.974378"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.819238"
                              y3="-0.475945"
                              z3="0.90191"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.847195"
                              y3="-0.569069"
                              z3="-0.857882"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.847378"
                              y3="1.007914"
                              z3="-0.048312"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.229227"
                              y3="-1.88293"
                              z3="-0.914839"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.261916"
                              y3="1.847922"
                              z3="0.917276"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.062646"
                              y3="2.648509"
                              z3="0.38691"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.280534"
                              y3="1.86163"
                              z3="0.915939"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.049548"
                              y3="1.904723"
                              z3="1.880691"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.247702"
                              y3="-1.902792"
                              z3="-0.931754"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.091992"
                              y3="-2.684593"
                              z3="-0.384098"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.099554"
                              y3="-1.928477"
                              z3="-1.87321"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.030023"
                              y3="-0.012525"
                              z3="0.005144"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.189598"
                              y3="-0.829364"
                              z3="2.197365"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.186172"
                              y3="0.983757"
                              z3="-2.098543"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.884999"
                              y3="-0.023681"
                              z3="0.001183"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.147749"
                              y3="-0.013433"
                              z3="0.004273"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.843458"
                              y3="-0.995021"
                              z3="-0.572506"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.222099"
                              y3="-1.024856"
                              z3="-0.606533"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.953236"
                              y3="0.001481"
                              z3="-0.020126"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.221185"
                              y3="1.023236"
                              z3="0.573049"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.842788"
                              y3="0.977737"
                              z3="0.56423"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.269315"
                              y3="-1.787105"
                              z3="-1.029243"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.720333"
                              y3="-1.852181"
                              z3="-1.096256"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.446248"
                              y3="-0.006043"
                              z3="-0.004977"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.71864"
                              y3="1.861284"
                              z3="1.045055"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.267301"
                              y3="1.766251"
                              z3="1.02601"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.810944"
                              y3="-0.499677"
                              z3="0.900148"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.849763"
                              y3="-0.547985"
                              z3="-0.860207"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.848552"
                              y3="1.007041"
                              z3="-0.011044"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.236196"
                              y3="-1.891275"
                              z3="-0.889804"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.256461"
                              y3="1.865706"
                              z3="0.889465"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.063336"
                              y3="2.658761"
                              z3="0.34445"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.274762"
                              y3="1.87865"
                              z3="0.896143"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.062638"
                              y3="1.933144"
                              z3="1.849694"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.254675"
                              y3="-1.914847"
                              z3="-0.892198"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.095378"
                              y3="-2.687178"
                              z3="-0.357726"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.078397"
                              y3="-1.946755"
                              z3="-1.851915"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.029458"
                              y3="-0.001857"
                              z3="0.007402"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.235421"
                              y3="-0.889558"
                              z3="2.161067"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.173833"
                              y3="0.877632"
                              z3="-2.146735"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.885013"
                              y3="-0.01281"
                              z3="0.030075"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.145814"
                              y3="0.002734"
                              z3="-0.017091"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.841954"
                              y3="-0.953007"
                              z3="-0.632416"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.220752"
                              y3="-0.984987"
                              z3="-0.65889"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.950823"
                              y3="0.00639"
                              z3="-0.014437"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.218028"
                              y3="0.992116"
                              z3="0.634997"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.839662"
                              y3="0.950709"
                              z3="0.615336"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.268277"
                              y3="-1.7161"
                              z3="-1.136643"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.720087"
                              y3="-1.785775"
                              z3="-1.189116"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.443796"
                              y3="-0.00213"
                              z3="0.003817"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.714763"
                              y3="1.798298"
                              z3="1.160236"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.262357"
                              y3="1.704249"
                              z3="1.129613"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.805761"
                              y3="-0.544769"
                              z3="0.881128"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.849722"
                              y3="-0.495884"
                              z3="-0.878687"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.846483"
                              y3="1.009364"
                              z3="0.055327"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.249213"
                              y3="-1.908243"
                              z3="-0.829306"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.243586"
                              y3="1.903277"
                              z3="0.831344"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.089723"
                              y3="2.67659"
                              z3="0.267223"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.261747"
                              y3="1.927072"
                              z3="0.832097"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.070035"
                              y3="1.987721"
                              z3="1.791935"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.267042"
                              y3="-1.93677"
                              z3="-0.804003"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.101398"
                              y3="-2.691977"
                              z3="-0.290871"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.038516"
                              y3="-1.987163"
                              z3="-1.798272"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.029277"
                              y3="0.000025"
                              z3="0.007038"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.237874"
                              y3="-0.908371"
                              z3="2.149195"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.162345"
                              y3="0.858097"
                              z3="-2.156575"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.885146"
                              y3="-0.011475"
                              z3="0.03482"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.145439"
                              y3="0.011911"
                              z3="-0.02464"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.840962"
                              y3="-0.936288"
                              z3="-0.652839"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.219803"
                              y3="-0.972398"
                              z3="-0.675006"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.950625"
                              y3="0.006641"
                              z3="-0.012866"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.218433"
                              y3="0.983423"
                              z3="0.651437"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.839931"
                              y3="0.946442"
                              z3="0.627233"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.266133"
                              y3="-1.687045"
                              z3="-1.174382"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.718549"
                              y3="-1.766476"
                              z3="-1.216158"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.443677"
                              y3="-0.005164"
                              z3="0.007448"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.715984"
                              y3="1.778726"
                              z3="1.192228"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.263241"
                              y3="1.691632"
                              z3="1.154242"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.803726"
                              y3="-0.562615"
                              z3="0.876453"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.849968"
                              y3="-0.48526"
                              z3="-0.882522"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.848118"
                              y3="1.004677"
                              z3="0.075868"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.247698"
                              y3="-1.915259"
                              z3="-0.808348"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.242595"
                              y3="1.912272"
                              z3="0.815136"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.112646"
                              y3="2.679111"
                              z3="0.255874"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.26024"
                              y3="1.947079"
                              z3="0.793587"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.050587"
                              y3="1.999178"
                              z3="1.781759"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.263982"
                              y3="-1.956403"
                              z3="-0.755565"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.127496"
                              y3="-2.690491"
                              z3="-0.273917"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.014908"
                              y3="-1.996848"
                              z3="-1.784369"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.029268"
                              y3="0.000638"
                              z3="0.005105"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.236258"
                              y3="-0.926029"
                              z3="2.136654"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.139576"
                              y3="0.850946"
                              z3="-2.163856"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.885198"
                              y3="-0.01516"
                              z3="0.039099"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.14487"
                              y3="0.027102"
                              z3="-0.037032"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.83884"
                              y3="-0.913616"
                              z3="-0.679545"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.217573"
                              y3="-0.957178"
                              z3="-0.695227"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.950173"
                              y3="0.005465"
                              z3="-0.011238"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.21956"
                              y3="0.974252"
                              z3="0.667384"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.840924"
                              y3="0.945964"
                              z3="0.635328"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.261727"
                              y3="-1.647072"
                              z3="-1.223253"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.714772"
                              y3="-1.744298"
                              z3="-1.248339"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.443165"
                              y3="-0.014125"
                              z3="0.014819"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.718844"
                              y3="1.755972"
                              z3="1.226134"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.265692"
                              y3="1.683895"
                              z3="1.174516"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.7979"
                              y3="-0.589944"
                              z3="0.874229"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.850558"
                              y3="-0.478725"
                              z3="-0.883041"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.851856"
                              y3="0.992495"
                              z3="0.104118"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.239838"
                              y3="-1.925202"
                              z3="-0.782219"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.244193"
                              y3="1.920532"
                              z3="0.797362"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.135959"
                              y3="2.681197"
                              z3="0.246412"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.260411"
                              y3="1.967113"
                              z3="0.748836"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.024226"
                              y3="2.01251"
                              z3="1.770757"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.252315"
                              y3="-1.987022"
                              z3="-0.691356"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.171819"
                              y3="-2.685783"
                              z3="-0.253626"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-0.011542"
                              y3="-2.008803"
                              z3="-1.76689"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.029509"
                              y3="-0.000106"
                              z3="0.003494"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.234848"
                              y3="-0.928897"
                              z3="2.133534"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.123569"
                              y3="0.859975"
                              z3="-2.163244"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.884976"
                              y3="-0.02125"
                              z3="0.041332"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.144417"
                              y3="0.035178"
                              z3="-0.04474"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.837408"
                              y3="-0.903768"
                              z3="-0.691693"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.215965"
                              y3="-0.95156"
                              z3="-0.703648"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.949653"
                              y3="0.004016"
                              z3="-0.010704"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.220106"
                              y3="0.971457"
                              z3="0.670955"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.84145"
                              y3="0.948212"
                              z3="0.634255"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.259113"
                              y3="-1.629545"
                              z3="-1.244441"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.712216"
                              y3="-1.736513"
                              z3="-1.260751"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.442462"
                              y3="-0.020965"
                              z3="0.020175"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.720323"
                              y3="1.748173"
                              z3="1.235854"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.267071"
                              y3="1.68537"
                              z3="1.17567"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.792787"
                              y3="-0.605009"
                              z3="0.875822"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.851073"
                              y3="-0.479467"
                              z3="-0.88032"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.85414"
                              y3="0.983594"
                              z3="0.118948"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.232985"
                              y3="-1.929805"
                              z3="-0.7719"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.24607"
                              y3="1.922475"
                              z3="0.791478"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.139945"
                              y3="2.682139"
                              z3="0.243127"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.26171"
                              y3="1.971685"
                              z3="0.735483"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.015257"
                              y3="2.018354"
                              z3="1.76651"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.243171"
                              y3="-2.002796"
                              z3="-0.665926"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.195544"
                              y3="-2.68183"
                              z3="-0.244677"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-0.017884"
                              y3="-2.013995"
                              z3="-1.759463"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.029749"
                              y3="-0.000867"
                              z3="0.002618"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.23457"
                              y3="-0.926999"
                              z3="2.134071"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.113831"
                              y3="0.870996"
                              z3="-2.160193"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.884714"
                              y3="-0.026068"
                              z3="0.043123"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.144037"
                              y3="0.037956"
                              z3="-0.048946"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.836847"
                              y3="-0.901153"
                              z3="-0.696168"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.21527"
                              y3="-0.950474"
                              z3="-0.706238"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.949257"
                              y3="0.003082"
                              z3="-0.010583"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.220029"
                              y3="0.970997"
                              z3="0.670322"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.841359"
                              y3="0.949694"
                              z3="0.631229"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.258375"
                              y3="-1.624864"
                              z3="-1.25133"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.711329"
                              y3="-1.734973"
                              z3="-1.264077"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.441918"
                              y3="-0.024421"
                              z3="0.023327"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.720391"
                              y3="1.746844"
                              z3="1.236293"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.26714"
                              y3="1.687889"
                              z3="1.171436"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.789537"
                              y3="-0.612456"
                              z3="0.877257"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.851624"
                              y3="-0.479979"
                              z3="-0.878158"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.85502"
                              y3="0.979057"
                              z3="0.126935"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.229285"
                              y3="-1.931388"
                              z3="-0.769182"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.246549"
                              y3="1.9225"
                              z3="0.790292"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.135226"
                              y3="2.682784"
                              z3="0.239669"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.262452"
                              y3="1.969911"
                              z3="0.737963"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.017839"
                              y3="2.021603"
                              z3="1.76424"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.23913"
                              y3="-2.008151"
                              z3="-0.663046"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.202522"
                              y3="-2.679564"
                              z3="-0.239279"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-0.013677"
                              y3="-2.016837"
                              z3="-1.756443"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.029852"
                              y3="-0.001007"
                              z3="0.00243"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.235392"
                              y3="-0.926376"
                              z3="2.134404"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.109629"
                              y3="0.875476"
                              z3="-2.158566"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.884585"
                              y3="-0.027739"
                              z3="0.044735"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.143768"
                              y3="0.038111"
                              z3="-0.050726"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.836924"
                              y3="-0.900809"
                              z3="-0.697881"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.21529"
                              y3="-0.950066"
                              z3="-0.707336"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.949058"
                              y3="0.00292"
                              z3="-0.010557"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.219598"
                              y3="0.970475"
                              z3="0.670318"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.840912"
                              y3="0.949363"
                              z3="0.630232"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.258829"
                              y3="-1.624425"
                              z3="-1.253481"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.711619"
                              y3="-1.734047"
                              z3="-1.265599"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.441666"
                              y3="-0.025056"
                              z3="0.024556"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.719654"
                              y3="1.746079"
                              z3="1.236887"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.266449"
                              y3="1.687605"
                              z3="1.170036"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.788235"
                              y3="-0.616468"
                              z3="0.876534"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.852105"
                              y3="-0.477343"
                              z3="-0.878227"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.85501"
                              y3="0.977854"
                              z3="0.132379"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.228676"
                              y3="-1.931741"
                              z3="-0.76823"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.245797"
                              y3="1.922929"
                              z3="0.789357"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.130614"
                              y3="2.683182"
                              z3="0.234916"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.262094"
                              y3="1.968159"
                              z3="0.742526"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.02341"
                              y3="2.024559"
                              z3="1.761726"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.238947"
                              y3="-2.008398"
                              z3="-0.666192"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.201079"
                              y3="-2.678599"
                              z3="-0.234794"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-0.008933"
                              y3="-2.019518"
                              z3="-1.754318"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.029876"
                              y3="-0.000944"
                              z3="0.002479"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.236613"
                              y3="-0.927231"
                              z3="2.134235"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.106587"
                              y3="0.877731"
                              z3="-2.157376"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.884552"
                              y3="-0.028107"
                              z3="0.046592"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.143452"
                              y3="0.037553"
                              z3="-0.051997"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.837237"
                              y3="-0.900643"
                              z3="-0.699508"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.215571"
                              y3="-0.949343"
                              z3="-0.708639"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.948889"
                              y3="0.003059"
                              z3="-0.010508"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.218917"
                              y3="0.969539"
                              z3="0.671145"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.840217"
                              y3="0.94814"
                              z3="0.630305"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.259767"
                              y3="-1.624416"
                              z3="-1.255533"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.712375"
                              y3="-1.732447"
                              z3="-1.267665"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.441473"
                              y3="-0.024788"
                              z3="0.025316"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.71844"
                              y3="1.744663"
                              z3="1.238824"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.265355"
                              y3="1.685784"
                              z3="1.170389"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.787444"
                              y3="-0.621601"
                              z3="0.873745"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.852639"
                              y3="-0.471369"
                              z3="-0.879969"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.854661"
                              y3="0.977417"
                              z3="0.139787"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.229105"
                              y3="-1.931975"
                              z3="-0.766947"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.244365"
                              y3="1.923872"
                              z3="0.787692"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.12708"
                              y3="2.683175"
                              z3="0.228549"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.261017"
                              y3="1.967217"
                              z3="0.746146"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.029482"
                              y3="2.028583"
                              z3="1.758396"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.239896"
                              y3="-2.0078"
                              z3="-0.669548"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.197675"
                              y3="-2.677478"
                              z3="-0.229168"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-0.004757"
                              y3="-2.023472"
                              z3="-1.751612"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.029813"
                              y3="-0.00073"
                              z3="0.002725"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.237757"
                              y3="-0.928949"
                              z3="2.13389"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.104889"
                              y3="0.878844"
                              z3="-2.156297"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.88464"
                              y3="-0.027594"
                              z3="0.048082"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.143133"
                              y3="0.036721"
                              z3="-0.0526"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.837567"
                              y3="-0.900556"
                              z3="-0.700714"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.215881"
                              y3="-0.948571"
                              z3="-0.709841"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.948753"
                              y3="0.00332"
                              z3="-0.010506"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.218235"
                              y3="0.968556"
                              z3="0.672263"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.839519"
                              y3="0.94671"
                              z3="0.631027"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.260692"
                              y3="-1.624578"
                              z3="-1.257076"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.713118"
                              y3="-1.73081"
                              z3="-1.269683"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.441336"
                              y3="-0.024192"
                              z3="0.025532"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.717237"
                              y3="1.743115"
                              z3="1.241161"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.264329"
                              y3="1.683532"
                              z3="1.171785"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.787102"
                              y3="-0.628617"
                              z3="0.868648"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.85303"
                              y3="-0.462591"
                              z3="-0.883524"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.854205"
                              y3="0.977022"
                              z3="0.149164"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.229705"
                              y3="-1.9321"
                              z3="-0.765574"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.243119"
                              y3="1.925012"
                              z3="0.785809"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.125249"
                              y3="2.682515"
                              z3="0.222165"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.25999"
                              y3="1.967155"
                              z3="0.747509"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.033613"
                              y3="2.033173"
                              z3="1.755253"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.240913"
                              y3="-2.007178"
                              z3="-0.672043"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.194402"
                              y3="-2.675863"
                              z3="-0.22317"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-0.001432"
                              y3="-2.028224"
                              z3="-1.748856"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.029667"
                              y3="-0.000379"
                              z3="0.003077"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.23896"
                              y3="-0.931225"
                              z3="2.133426"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.104057"
                              y3="0.87949"
                              z3="-2.155203"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.884837"
                              y3="-0.026504"
                              z3="0.049207"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.142812"
                              y3="0.036038"
                              z3="-0.052834"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.837785"
                              y3="-0.900217"
                              z3="-0.701824"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.216084"
                              y3="-0.947637"
                              z3="-0.711156"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.948612"
                              y3="0.003609"
                              z3="-0.010542"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.217625"
                              y3="0.967519"
                              z3="0.673615"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.838893"
                              y3="0.945332"
                              z3="0.632175"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.261368"
                              y3="-1.624274"
                              z3="-1.258689"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.713609"
                              y3="-1.729029"
                              z3="-1.271945"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.441199"
                              y3="-0.023685"
                              z3="0.025425"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.716214"
                              y3="1.741313"
                              z3="1.243904"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.26352"
                              y3="1.681159"
                              z3="1.174033"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.786943"
                              y3="-0.639748"
                              z3="0.860108"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.853252"
                              y3="-0.449539"
                              z3="-0.889463"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.853742"
                              y3="0.975819"
                              z3="0.162876"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.229936"
                              y3="-1.932314"
                              z3="-0.763742"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.242452"
                              y3="1.926378"
                              z3="0.783545"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.124524"
                              y3="2.681097"
                              z3="0.215265"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.259433"
                              y3="1.967735"
                              z3="0.746608"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.035663"
                              y3="2.039016"
                              z3="1.752013"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.241458"
                              y3="-2.006948"
                              z3="-0.673323"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.191933"
                              y3="-2.673427"
                              z3="-0.215833"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.001714"
                              y3="-2.034458"
                              z3="-1.745593"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.029481"
                              y3="-0.000059"
                              z3="0.003326"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.239597"
                              y3="-0.933029"
                              z3="2.133079"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.104841"
                              y3="0.879688"
                              z3="-2.154484"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.885078"
                              y3="-0.025162"
                              z3="0.049217"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.142643"
                              y3="0.035787"
                              z3="-0.052466"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.837769"
                              y3="-0.899871"
                              z3="-0.702168"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.216052"
                              y3="-0.94708"
                              z3="-0.711793"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.94851"
                              y3="0.003792"
                              z3="-0.010538"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.217372"
                              y3="0.966966"
                              z3="0.674523"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.838615"
                              y3="0.944663"
                              z3="0.63323"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.261439"
                              y3="-1.623698"
                              z3="-1.259468"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.713555"
                              y3="-1.728073"
                              z3="-1.27319"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.441109"
                              y3="-0.023484"
                              z3="0.024983"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.71587"
                              y3="1.740272"
                              z3="1.245551"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.263281"
                              y3="1.679849"
                              z3="1.176013"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.787113"
                              y3="-0.652889"
                              z3="0.84956"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.853149"
                              y3="-0.434792"
                              z3="-0.896614"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.853415"
                              y3="0.97379"
                              z3="0.178144"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.229598"
                              y3="-1.932626"
                              z3="-0.762121"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.242794"
                              y3="1.927393"
                              z3="0.781781"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.124389"
                              y3="2.679306"
                              z3="0.209916"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.25978"
                              y3="1.968293"
                              z3="0.744518"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.035448"
                              y3="2.044442"
                              z3="1.749633"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.241311"
                              y3="-2.006922"
                              z3="-0.67355"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.190672"
                              y3="-2.670993"
                              z3="-0.209155"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.004302"
                              y3="-2.040445"
                              z3="-1.742797"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.029309"
                              y3="0.000186"
                              z3="0.003345"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.239632"
                              y3="-0.933739"
                              z3="2.132927"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.106899"
                              y3="0.879699"
                              z3="-2.154302"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.885274"
                              y3="-0.02413"
                              z3="0.048135"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.142666"
                              y3="0.036138"
                              z3="-0.051727"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.837527"
                              y3="-0.899535"
                              z3="-0.701783"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.215771"
                              y3="-0.946992"
                              z3="-0.711635"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.948451"
                              y3="0.003832"
                              z3="-0.010439"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.217535"
                              y3="0.967029"
                              z3="0.674786"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.838728"
                              y3="0.944902"
                              z3="0.63385"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.2609"
                              y3="-1.622914"
                              z3="-1.25935"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.712956"
                              y3="-1.728131"
                              z3="-1.27315"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.441064"
                              y3="-0.023753"
                              z3="0.024423"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.716291"
                              y3="1.740213"
                              z3="1.245748"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.26361"
                              y3="1.679975"
                              z3="1.177087"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.787454"
                              y3="-0.667863"
                              z3="0.837399"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.852777"
                              y3="-0.418829"
                              z3="-0.904483"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.853313"
                              y3="0.970697"
                              z3="0.194829"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.228651"
                              y3="-1.933101"
                              z3="-0.760734"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.244123"
                              y3="1.927975"
                              z3="0.78062"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.123466"
                              y3="2.677629"
                              z3="0.206035"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.261092"
                              y3="1.968205"
                              z3="0.742796"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.034223"
                              y3="2.04916"
                              z3="1.747898"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.24051"
                              y3="-2.006893"
                              z3="-0.673298"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.190313"
                              y3="-2.668981"
                              z3="-0.203382"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.006824"
                              y3="-2.045661"
                              z3="-1.740464"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.029208"
                              y3="0.000321"
                              z3="0.003097"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.239274"
                              y3="-0.933109"
                              z3="2.132952"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.109398"
                              y3="0.879543"
                              z3="-2.154764"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.885341"
                              y3="-0.023886"
                              z3="0.046488"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.142861"
                              y3="0.037031"
                              z3="-0.050999"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.837197"
                              y3="-0.899225"
                              z3="-0.700974"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.215365"
                              y3="-0.947273"
                              z3="-0.710834"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.948446"
                              y3="0.003785"
                              z3="-0.010201"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.218019"
                              y3="0.967646"
                              z3="0.674445"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.839124"
                              y3="0.945934"
                              z3="0.633836"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.260039"
                              y3="-1.622112"
                              z3="-1.258564"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.712088"
                              y3="-1.729002"
                              z3="-1.271964"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.441069"
                              y3="-0.024428"
                              z3="0.024027"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.717256"
                              y3="1.74103"
                              z3="1.244706"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.264271"
                              y3="1.681406"
                              z3="1.176905"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.787775"
                              y3="-0.684132"
                              z3="0.824241"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.852331"
                              y3="-0.402013"
                              z3="-0.912418"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.853447"
                              y3="0.966597"
                              z3="0.21278"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.227426"
                              y3="-1.933785"
                              z3="-0.75945"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.245952"
                              y3="1.928214"
                              z3="0.779866"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.121029"
                              y3="2.676543"
                              z3="0.203118"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.262949"
                              y3="1.967288"
                              z3="0.742487"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.033395"
                              y3="2.052964"
                              z3="1.746384"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.239443"
                              y3="-2.006709"
                              z3="-0.672912"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.190287"
                              y3="-2.667796"
                              z3="-0.198672"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.009291"
                              y3="-2.04971"
                              z3="-1.73845"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.029187"
                              y3="0.000348"
                              z3="0.002617"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.238498"
                              y3="-0.931169"
                              z3="2.133156"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.112204"
                              y3="0.879031"
                              z3="-2.155905"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.885265"
                              y3="-0.024478"
                              z3="0.044499"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.1432"
                              y3="0.03825"
                              z3="-0.050283"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.836918"
                              y3="-0.899093"
                              z3="-0.699689"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.214949"
                              y3="-0.947889"
                              z3="-0.709331"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.948504"
                              y3="0.003753"
                              z3="-0.009711"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.218714"
                              y3="0.968738"
                              z3="0.673692"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.839673"
                              y3="0.947546"
                              z3="0.63328"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.259128"
                              y3="-1.621644"
                              z3="-1.256948"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.7112"
                              y3="-1.730549"
                              z3="-1.269604"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.441145"
                              y3="-0.025272"
                              z3="0.023764"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.71853"
                              y3="1.742625"
                              z3="1.242736"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.265041"
                              y3="1.683888"
                              z3="1.175491"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.788197"
                              y3="-0.704476"
                              z3="0.807292"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.851862"
                              y3="-0.380366"
                              z3="-0.921792"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.85373"
                              y3="0.960889"
                              z3="0.235725"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.22625"
                              y3="-1.934793"
                              z3="-0.757871"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.247909"
                              y3="1.92837"
                              z3="0.778979"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.116957"
                              y3="2.676057"
                              z3="0.199979"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.26501"
                              y3="1.965725"
                              z3="0.743496"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.033635"
                              y3="2.05652"
                              z3="1.744403"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.238491"
                              y3="-2.006215"
                              z3="-0.672474"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.189892"
                              y3="-2.667441"
                              z3="-0.194172"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.011821"
                              y3="-2.053234"
                              z3="-1.736199"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.029272"
                              y3="0.000199"
                              z3="0.002087"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.237204"
                              y3="-0.928108"
                              z3="2.13367"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.114825"
                              y3="0.877911"
                              z3="-2.15754"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.885043"
                              y3="-0.025804"
                              z3="0.042711"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.143599"
                              y3="0.039179"
                              z3="-0.049526"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.836909"
                              y3="-0.899581"
                              z3="-0.697745"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.214752"
                              y3="-0.948917"
                              z3="-0.707014"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.948647"
                              y3="0.00386"
                              z3="-0.008939"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.219376"
                              y3="0.970206"
                              z3="0.672634"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.840146"
                              y3="0.949298"
                              z3="0.632283"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.25864"
                              y3="-1.622417"
                              z3="-1.25402"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.710765"
                              y3="-1.732719"
                              z3="-1.265909"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.441319"
                              y3="-0.025745"
                              z3="0.023528"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.719612"
                              y3="1.744964"
                              z3="1.240083"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.265565"
                              y3="1.686876"
                              z3="1.172915"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.788933"
                              y3="-0.72637"
                              z3="0.787637"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.851403"
                              y3="-0.355137"
                              z3="-0.931685"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.854022"
                              y3="0.954352"
                              z3="0.261388"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.225818"
                              y3="-1.935942"
                              z3="-0.756275"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.249147"
                              y3="1.92851"
                              z3="0.777844"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.112792"
                              y3="2.676351"
                              z3="0.197116"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.266384"
                              y3="1.964266"
                              z3="0.745002"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.034911"
                              y3="2.058858"
                              z3="1.742234"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.238314"
                              y3="-2.005365"
                              z3="-0.672022"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.188708"
                              y3="-2.668334"
                              z3="-0.19113"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.013364"
                              y3="-2.055269"
                              z3="-1.734194"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.029465"
                              y3="-0.000183"
                              z3="0.001791"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.235392"
                              y3="-0.924717"
                              z3="2.134555"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.116609"
                              y3="0.875951"
                              z3="-2.159222"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.88474"
                              y3="-0.027295"
                              z3="0.041736"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.143908"
                              y3="0.039121"
                              z3="-0.04865"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.837314"
                              y3="-0.901002"
                              z3="-0.695169"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.214974"
                              y3="-0.950276"
                              z3="-0.704091"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.948853"
                              y3="0.004213"
                              z3="-0.007996"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.219678"
                              y3="0.971784"
                              z3="0.671505"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.840272"
                              y3="0.950558"
                              z3="0.631173"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.258979"
                              y3="-1.625056"
                              z3="-1.249731"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.711199"
                              y3="-1.735177"
                              z3="-1.261255"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.441571"
                              y3="-0.025266"
                              z3="0.02317"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.719902"
                              y3="1.74773"
                              z3="1.237298"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.265497"
                              y3="1.689397"
                              z3="1.169856"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.790144"
                              y3="-0.744381"
                              z3="0.769384"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.850919"
                              y3="-0.331422"
                              z3="-0.94017"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.854151"
                              y3="0.949007"
                              z3="0.283722"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.226738"
                              y3="-1.936892"
                              z3="-0.755187"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.248792"
                              y3="1.928652"
                              z3="0.776535"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.111302"
                              y3="2.677405"
                              z3="0.195787"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.266112"
                              y3="1.964089"
                              z3="0.745279"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.036326"
                              y3="2.058577"
                              z3="1.740682"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.239391"
                              y3="-2.004454"
                              z3="-0.67123"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.186933"
                              y3="-2.670672"
                              z3="-0.191335"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.012444"
                              y3="-2.054568"
                              z3="-1.733307"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.029685"
                              y3="-0.000636"
                              z3="0.001993"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.233786"
                              y3="-0.922396"
                              z3="2.135667"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.116775"
                              y3="0.873674"
                              z3="-2.160104"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.884521"
                              y3="-0.028037"
                              z3="0.042054"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.143929"
                              y3="0.037938"
                              z3="-0.047851"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.837989"
                              y3="-0.902911"
                              z3="-0.69279"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.215541"
                              y3="-0.951409"
                              z3="-0.701655"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.9490"
                              y3="0.004795"
                              z3="-0.00725"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.219369"
                              y3="0.972906"
                              z3="0.670759"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.839866"
                              y3="0.950777"
                              z3="0.630483"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.260074"
                              y3="-1.628777"
                              z3="-1.245466"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.712383"
                              y3="-1.736956"
                              z3="-1.257356"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.441757"
                              y3="-0.023904"
                              z3="0.022722"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.719072"
                              y3="1.749914"
                              z3="1.235532"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.264747"
                              y3="1.69029"
                              z3="1.1678"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.791431"
                              y3="-0.755731"
                              z3="0.7559"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.850481"
                              y3="-0.313346"
                              z3="-0.946121"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.853974"
                              y3="0.946069"
                              z3="0.299158"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.228584"
                              y3="-1.937378"
                              z3="-0.754588"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.246893"
                              y3="1.929016"
                              z3="0.774933"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.114122"
                              y3="2.678521"
                              z3="0.195759"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.264169"
                              y3="1.965914"
                              z3="0.742627"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.036584"
                              y3="2.056434"
                              z3="1.739923"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.241198"
                              y3="-2.004234"
                              z3="-0.669695"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.18553"
                              y3="-2.673266"
                              z3="-0.193904"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.009329"
                              y3="-2.052147"
                              z3="-1.733399"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.029811"
                              y3="-0.000883"
                              z3="0.00253"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.232911"
                              y3="-0.921655"
                              z3="2.136702"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.116144"
                              y3="0.871936"
                              z3="-2.159952"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.884506"
                              y3="-0.027506"
                              z3="0.042804"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.143699"
                              y3="0.036468"
                              z3="-0.047154"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.838467"
                              y3="-0.90447"
                              z3="-0.691172"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.216003"
                              y3="-0.952061"
                              z3="-0.700301"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.948986"
                              y3="0.005295"
                              z3="-0.00691"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.218745"
                              y3="0.97334"
                              z3="0.670533"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.839232"
                              y3="0.950286"
                              z3="0.630465"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.261067"
                              y3="-1.631789"
                              z3="-1.24257"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.713396"
                              y3="-1.73781"
                              z3="-1.255234"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.441767"
                              y3="-0.022518"
                              z3="0.022179"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.717838"
                              y3="1.750983"
                              z3="1.234968"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.263895"
                              y3="1.689795"
                              z3="1.167493"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.792373"
                              y3="-0.762287"
                              z3="0.746877"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.850045"
                              y3="-0.30117"
                              z3="-0.950068"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.853568"
                              y3="0.944643"
                              z3="0.308766"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.229922"
                              y3="-1.93744"
                              z3="-0.754198"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.245036"
                              y3="1.929584"
                              z3="0.773355"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.119189"
                              y3="2.678893"
                              z3="0.196024"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.262151"
                              y3="1.968679"
                              z3="0.737874"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.03511"
                              y3="2.054694"
                              z3="1.739641"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.24236"
                              y3="-2.004905"
                              z3="-0.667858"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.185353"
                              y3="-2.674582"
                              z3="-0.196025"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.006437"
                              y3="-2.050402"
                              z3="-1.733636"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.029846"
                              y3="-0.00091"
                              z3="0.002969"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.232533"
                              y3="-0.921523"
                              z3="2.137479"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.115726"
                              y3="0.870875"
                              z3="-2.159506"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.884605"
                              y3="-0.026352"
                              z3="0.043054"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.143452"
                              y3="0.035518"
                              z3="-0.046582"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.838566"
                              y3="-0.905402"
                              z3="-0.690164"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.216132"
                              y3="-0.952518"
                              z3="-0.699558"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.948874"
                              y3="0.005466"
                              z3="-0.006802"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.218284"
                              y3="0.973442"
                              z3="0.670448"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.8388"
                              y3="0.94987"
                              z3="0.630683"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.261427"
                              y3="-1.633409"
                              z3="-1.240989"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.713725"
                              y3="-1.738404"
                              z3="-1.254129"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.441668"
                              y3="-0.021717"
                              z3="0.021661"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.717056"
                              y3="1.75144"
                              z3="1.234684"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.263452"
                              y3="1.689207"
                              z3="1.167924"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.792964"
                              y3="-0.765139"
                              z3="0.742272"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.849573"
                              y3="-0.295249"
                              z3="-0.952228"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.853178"
                              y3="0.944144"
                              z3="0.312959"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.23021"
                              y3="-1.937279"
                              z3="-0.754109"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.244235"
                              y3="1.929972"
                              z3="0.772482"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.123455"
                              y3="2.678874"
                              z3="0.196899"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.261157"
                              y3="1.970828"
                              z3="0.733706"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.032883"
                              y3="2.053466"
                              z3="1.739869"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.242442"
                              y3="-2.005917"
                              z3="-0.666394"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.186309"
                              y3="-2.674915"
                              z3="-0.197484"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.004803"
                              y3="-2.049248"
                              z3="-1.734014"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.029699"
                              y3="-0.01389"
                              z3="0.002579"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.197858"
                              y3="-0.699801"
                              z3="2.241595"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.16035"
                              y3="0.882507"
                              z3="-2.148195"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.885496"
                              y3="-0.036754"
                              z3="0.008742"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.14434"
                              y3="0.004721"
                              z3="-0.01593"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.838725"
                              y3="-0.9012"
                              z3="-0.710617"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.216517"
                              y3="-0.938721"
                              z3="-0.732662"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.948349"
                              y3="-0.000716"
                              z3="-0.010496"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.217101"
                              y3="0.941543"
                              z3="0.703639"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.837454"
                              y3="0.91047"
                              z3="0.674439"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.261575"
                              y3="-1.608419"
                              z3="-1.288904"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.715138"
                              y3="-1.699004"
                              z3="-1.322592"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.441547"
                              y3="-0.019141"
                              z3="0.005071"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.715659"
                              y3="1.706812"
                              z3="1.285614"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.261099"
                              y3="1.632992"
                              z3="1.233743"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.803466"
                              y3="-0.784822"
                              z3="0.697539"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.843427"
                              y3="-0.256838"
                              z3="-0.981407"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.849099"
                              y3="0.939478"
                              z3="0.325973"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.219535"
                              y3="-1.955694"
                              z3="-0.744314"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.256053"
                              y3="1.923164"
                              z3="0.752449"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.121033"
                              y3="2.6674"
                              z3="0.176798"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.272345"
                              y3="1.964022"
                              z3="0.697151"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.005692"
                              y3="2.054228"
                              z3="1.723273"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.233643"
                              y3="-2.021492"
                              z3="-0.676013"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.184446"
                              y3="-2.689812"
                              z3="-0.173644"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.034559"
                              y3="-2.075909"
                              z3="-1.7187"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.029257"
                              y3="-0.005672"
                              z3="0.001738"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.229723"
                              y3="-0.706459"
                              z3="2.230512"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.146625"
                              y3="0.8389"
                              z3="-2.170017"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.885286"
                              y3="-0.040246"
                              z3="0.024602"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.142635"
                              y3="0.021432"
                              z3="-0.032974"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.836474"
                              y3="-0.87503"
                              z3="-0.738732"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.214179"
                              y3="-0.915483"
                              z3="-0.75861"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.946897"
                              y3="0.001091"
                              z3="-0.011461"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.21668"
                              y3="0.923893"
                              z3="0.726807"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.837076"
                              y3="0.89734"
                              z3="0.693536"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.259146"
                              y3="-1.568889"
                              z3="-1.331705"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.711773"
                              y3="-1.663171"
                              z3="-1.363701"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.439789"
                              y3="-0.024744"
                              z3="0.011131"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.715771"
                              y3="1.667603"
                              z3="1.335204"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.26097"
                              y3="1.596932"
                              z3="1.280961"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.794563"
                              y3="-0.809767"
                              z3="0.684435"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.845341"
                              y3="-0.238013"
                              z3="-0.978686"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.850085"
                              y3="0.922608"
                              z3="0.359358"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.21545"
                              y3="-1.960326"
                              z3="-0.716661"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.259658"
                              y3="1.939452"
                              z3="0.725069"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.109356"
                              y3="2.677778"
                              z3="0.136558"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.276307"
                              y3="1.974856"
                              z3="0.67834"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.010523"
                              y3="2.080692"
                              z3="1.692293"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.228062"
                              y3="-2.032853"
                              z3="-0.635007"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.201347"
                              y3="-2.686088"
                              z3="-0.145538"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.026613"
                              y3="-2.090716"
                              z3="-1.69232"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.027946"
                              y3="0.009234"
                              z3="0.002085"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.263099"
                              y3="-0.749603"
                              z3="2.200378"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.131029"
                              y3="0.746421"
                              z3="-2.207798"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.885552"
                              y3="-0.033589"
                              z3="0.043948"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.138491"
                              y3="0.046692"
                              z3="-0.051791"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.831528"
                              y3="-0.824989"
                              z3="-0.787565"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.209115"
                              y3="-0.874544"
                              z3="-0.799469"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.943192"
                              y3="0.0016"
                              z3="-0.007487"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.213972"
                              y3="0.887998"
                              z3="0.773767"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.834458"
                              y3="0.870738"
                              z3="0.732822"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.253413"
                              y3="-1.483618"
                              z3="-1.418939"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.705463"
                              y3="-1.596419"
                              z3="-1.435582"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.436044"
                              y3="-0.029858"
                              z3="0.017287"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.713617"
                              y3="1.594837"
                              z3="1.424153"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.257718"
                              y3="1.53153"
                              z3="1.3633"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.786713"
                              y3="-0.845239"
                              z3="0.655099"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.8433"
                              y3="-0.1997"
                              z3="-0.97996"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.848698"
                              y3="0.899208"
                              z3="0.40881"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.209568"
                              y3="-1.968929"
                              z3="-0.660142"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.258684"
                              y3="1.969678"
                              z3="0.674226"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.114856"
                              y3="2.693232"
                              z3="0.071146"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.275144"
                              y3="2.007159"
                              z3="0.627587"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.013709"
                              y3="2.124793"
                              z3="1.638303"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.218533"
                              y3="-2.052878"
                              z3="-0.552322"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.231391"
                              y3="-2.680004"
                              z3="-0.088229"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.009789"
                              y3="-2.118628"
                              z3="-1.638499"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.027186"
                              y3="0.009946"
                              z3="0.002555"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.260707"
                              y3="-0.781146"
                              z3="2.186574"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.122384"
                              y3="0.710916"
                              z3="-2.219615"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.886355"
                              y3="-0.024752"
                              z3="0.049407"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.136613"
                              y3="0.052637"
                              z3="-0.055492"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.830333"
                              y3="-0.806231"
                              z3="-0.805996"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.207919"
                              y3="-0.858203"
                              z3="-0.81423"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.941433"
                              y3="0.003104"
                              z3="-0.005351"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.211343"
                              y3="0.876743"
                              z3="0.78987"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.831935"
                              y3="0.862142"
                              z3="0.745555"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.25226"
                              y3="-1.447315"
                              z3="-1.455618"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.704709"
                              y3="-1.569705"
                              z3="-1.461783"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.434327"
                              y3="-0.02913"
                              z3="0.02057"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.710282"
                              y3="1.57199"
                              z3="1.453311"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.254251"
                              y3="1.511832"
                              z3="1.386824"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.784546"
                              y3="-0.853549"
                              z3="0.647236"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.842506"
                              y3="-0.184917"
                              z3="-0.978654"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.846809"
                              y3="0.894314"
                              z3="0.425548"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.211326"
                              y3="-1.975058"
                              z3="-0.637605"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.249627"
                              y3="1.97797"
                              z3="0.656326"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.140081"
                              y3="2.693946"
                              z3="0.0546"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.264984"
                              y3="2.026627"
                              z3="0.598458"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.014418"
                              y3="2.13619"
                              z3="1.622146"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.217902"
                              y3="-2.063586"
                              z3="-0.513479"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.242492"
                              y3="-2.679554"
                              z3="-0.067639"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-0.00628"
                              y3="-2.130089"
                              z3="-1.618386"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.026894"
                              y3="0.00613"
                              z3="0.003305"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.253949"
                              y3="-0.803444"
                              z3="2.180511"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.11154"
                              y3="0.696713"
                              z3="-2.223454"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.886757"
                              y3="-0.021364"
                              z3="0.053826"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.135402"
                              y3="0.05489"
                              z3="-0.057194"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.829733"
                              y3="-0.796271"
                              z3="-0.816529"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.207289"
                              y3="-0.84884"
                              z3="-0.822724"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.939986"
                              y3="0.00511"
                              z3="-0.004983"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.209047"
                              y3="0.874209"
                              z3="0.79513"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.829718"
                              y3="0.860667"
                              z3="0.74877"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.251151"
                              y3="-1.427877"
                              z3="-1.475366"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.704664"
                              y3="-1.555614"
                              z3="-1.475263"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.432753"
                              y3="-0.029323"
                              z3="0.024168"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.707312"
                              y3="1.564933"
                              z3="1.463886"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.251496"
                              y3="1.50748"
                              z3="1.392563"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.780838"
                              y3="-0.856941"
                              z3="0.64812"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.842893"
                              y3="-0.181252"
                              z3="-0.974961"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.84548"
                              y3="0.891954"
                              z3="0.434064"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.212666"
                              y3="-1.980074"
                              z3="-0.626648"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.240537"
                              y3="1.97981"
                              z3="0.649038"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.166742"
                              y3="2.690992"
                              z3="0.053261"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.254248"
                              y3="2.040817"
                              z3="0.576773"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.011466"
                              y3="2.139605"
                              z3="1.617834"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.217422"
                              y3="-2.072405"
                              z3="-0.491591"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.250262"
                              y3="-2.679588"
                              z3="-0.057984"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-0.016925"
                              y3="-2.135199"
                              z3="-1.60942"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.026947"
                              y3="0.002028"
                              z3="0.003752"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.249397"
                              y3="-0.812562"
                              z3="2.180313"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.100009"
                              y3="0.698248"
                              z3="-2.222816"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.886712"
                              y3="-0.024846"
                              z3="0.057011"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.13467"
                              y3="0.05646"
                              z3="-0.058808"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.829104"
                              y3="-0.792084"
                              z3="-0.821532"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.206581"
                              y3="-0.8451"
                              z3="-0.826691"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.938898"
                              y3="0.006084"
                              z3="-0.005538"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.207762"
                              y3="0.875079"
                              z3="0.794841"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.828423"
                              y3="0.862382"
                              z3="0.747329"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.249585"
                              y3="-1.420637"
                              z3="-1.482634"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.704192"
                              y3="-1.550711"
                              z3="-1.480472"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.431487"
                              y3="-0.031271"
                              z3="0.026933"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.705878"
                              y3="1.564726"
                              z3="1.464845"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.250321"
                              y3="1.50989"
                              z3="1.39055"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.776652"
                              y3="-0.858631"
                              z3="0.65296"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.843563"
                              y3="-0.185485"
                              z3="-0.971124"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.84508"
                              y3="0.889863"
                              z3="0.43644"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.211025"
                              y3="-1.98265"
                              z3="-0.623536"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.23588"
                              y3="1.979248"
                              z3="0.64773"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.182657"
                              y3="2.688499"
                              z3="0.057375"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.24818"
                              y3="2.048395"
                              z3="0.564773"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.006297"
                              y3="2.140789"
                              z3="1.618842"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.214655"
                              y3="-2.079215"
                              z3="-0.483319"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.257995"
                              y3="-2.677916"
                              z3="-0.054723"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-0.018985"
                              y3="-2.135463"
                              z3="-1.607372"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.027065"
                              y3="-0.000117"
                              z3="0.003668"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.247459"
                              y3="-0.812712"
                              z3="2.182211"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.090624"
                              y3="0.706606"
                              z3="-2.220788"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.8865"
                              y3="-0.031361"
                              z3="0.058112"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.134196"
                              y3="0.057856"
                              z3="-0.060323"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.828442"
                              y3="-0.790994"
                              z3="-0.823221"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.205822"
                              y3="-0.844681"
                              z3="-0.82793"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.938239"
                              y3="0.005704"
                              z3="-0.006014"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.207405"
                              y3="0.875319"
                              z3="0.793838"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.827992"
                              y3="0.863548"
                              z3="0.745737"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.248147"
                              y3="-1.419429"
                              z3="-1.483687"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.703367"
                              y3="-1.550217"
                              z3="-1.481838"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.430736"
                              y3="-0.033579"
                              z3="0.028087"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.705775"
                              y3="1.564695"
                              z3="1.463911"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.250347"
                              y3="1.511903"
                              z3="1.388511"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.773921"
                              y3="-0.85902"
                              z3="0.657675"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.843768"
                              y3="-0.192181"
                              z3="-0.96888"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.845219"
                              y3="0.888461"
                              z3="0.434665"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.207536"
                              y3="-1.982991"
                              z3="-0.623674"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.235376"
                              y3="1.97896"
                              z3="0.648046"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.185899"
                              y3="2.688066"
                              z3="0.059372"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.247134"
                              y3="2.050811"
                              z3="0.561514"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.002841"
                              y3="2.142745"
                              z3="1.619856"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.21066"
                              y3="-2.083665"
                              z3="-0.482738"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.264991"
                              y3="-2.674658"
                              z3="-0.053392"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-0.014989"
                              y3="-2.133948"
                              z3="-1.607589"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.027048"
                              y3="0.000029"
                              z3="0.003374"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.247144"
                              y3="-0.811118"
                              z3="2.18281"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.087272"
                              y3="0.711976"
                              z3="-2.219729"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.886411"
                              y3="-0.034571"
                              z3="0.057542"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.13395"
                              y3="0.058242"
                              z3="-0.060867"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.82814"
                              y3="-0.791138"
                              z3="-0.823296"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.205478"
                              y3="-0.84518"
                              z3="-0.827957"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.938077"
                              y3="0.004966"
                              z3="-0.005981"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.207451"
                              y3="0.874155"
                              z3="0.79428"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.827998"
                              y3="0.862769"
                              z3="0.746074"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.247781"
                              y3="-1.419766"
                              z3="-1.48343"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.702962"
                              y3="-1.550465"
                              z3="-1.482116"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.430599"
                              y3="-0.034294"
                              z3="0.027825"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.705989"
                              y3="1.563089"
                              z3="1.464665"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.250551"
                              y3="1.510738"
                              z3="1.389419"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.7737"
                              y3="-0.857861"
                              z3="0.659854"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.843498"
                              y3="-0.195914"
                              z3="-0.968665"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.845286"
                              y3="0.888844"
                              z3="0.431657"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.205593"
                              y3="-1.982327"
                              z3="-0.623923"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.236247"
                              y3="1.979543"
                              z3="0.647779"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.182151"
                              y3="2.688778"
                              z3="0.057173"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.248277"
                              y3="2.050374"
                              z3="0.56364"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.003764"
                              y3="2.144972"
                              z3="1.618873"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.208709"
                              y3="-2.084892"
                              z3="-0.484325"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.267649"
                              y3="-2.67231"
                              z3="-0.05217"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-0.011192"
                              y3="-2.133519"
                              z3="-1.607376"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.026947"
                              y3="0.000652"
                              z3="0.003125"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.246932"
                              y3="-0.81085"
                              z3="2.182486"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.085742"
                              y3="0.716266"
                              z3="-2.218808"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.886408"
                              y3="-0.035904"
                              z3="0.056703"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.133695"
                              y3="0.058008"
                              z3="-0.060938"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.827979"
                              y3="-0.791374"
                              z3="-0.823279"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.205304"
                              y3="-0.845491"
                              z3="-0.828032"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.938006"
                              y3="0.004357"
                              z3="-0.005851"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.207417"
                              y3="0.872633"
                              z3="0.795268"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.82796"
                              y3="0.861282"
                              z3="0.747118"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.247874"
                              y3="-1.419962"
                              z3="-1.483631"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.702818"
                              y3="-1.550314"
                              z3="-1.482613"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.430576"
                              y3="-0.034296"
                              z3="0.027309"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.705977"
                              y3="1.560992"
                              z3="1.466219"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.250522"
                              y3="1.508395"
                              z3="1.39133"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.774122"
                              y3="-0.855275"
                              z3="0.662438"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.843135"
                              y3="-0.199623"
                              z3="-0.968663"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.845187"
                              y3="0.890461"
                              z3="0.42748"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.204586"
                              y3="-1.981586"
                              z3="-0.623917"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.236797"
                              y3="1.980305"
                              z3="0.64722"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.177647"
                              y3="2.689234"
                              z3="0.053445"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.249274"
                              y3="2.049533"
                              z3="0.566998"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.006658"
                              y3="2.147385"
                              z3="1.617136"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.207821"
                              y3="-2.085317"
                              z3="-0.48612"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.268538"
                              y3="-2.670354"
                              z3="-0.050559"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-0.008087"
                              y3="-2.134035"
                              z3="-1.606733"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.026785"
                              y3="0.001242"
                              z3="0.003008"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.246489"
                              y3="-0.812589"
                              z3="2.181455"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.085256"
                              y3="0.720602"
                              z3="-2.217537"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.886477"
                              y3="-0.035644"
                              z3="0.05593"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.133395"
                              y3="0.057134"
                              z3="-0.060566"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.827898"
                              y3="-0.791607"
                              z3="-0.82336"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.205248"
                              y3="-0.845451"
                              z3="-0.828371"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.937933"
                              y3="0.004001"
                              z3="-0.005785"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.207206"
                              y3="0.871063"
                              z3="0.796477"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.827783"
                              y3="0.859361"
                              z3="0.748567"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.248252"
                              y3="-1.419975"
                              z3="-1.484325"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.702887"
                              y3="-1.549575"
                              z3="-1.483573"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.430546"
                              y3="-0.033736"
                              z3="0.026737"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.705636"
                              y3="1.558862"
                              z3="1.468102"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.250198"
                              y3="1.505383"
                              z3="1.393727"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.774757"
                              y3="-0.850545"
                              z3="0.666877"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.842751"
                              y3="-0.204955"
                              z3="-0.968336"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.844893"
                              y3="0.893633"
                              z3="0.42112"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.204412"
                              y3="-1.980961"
                              z3="-0.623878"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.236648"
                              y3="1.98093"
                              z3="0.646672"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.173963"
                              y3="2.688857"
                              z3="0.049029"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.249575"
                              y3="2.048722"
                              z3="0.57066"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.010792"
                              y3="2.149947"
                              z3="1.615178"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.20787"
                              y3="-2.085358"
                              z3="-0.488324"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.267881"
                              y3="-2.668667"
                              z3="-0.048489"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-0.005505"
                              y3="-2.135551"
                              z3="-1.605867"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.026546"
                              y3="0.001864"
                              z3="0.003147"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.24577"
                              y3="-0.81683"
                              z3="2.179742"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.085752"
                              y3="0.728304"
                              z3="-2.21468"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.886597"
                              y3="-0.034187"
                              z3="0.05506"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.132993"
                              y3="0.055459"
                              z3="-0.059539"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.827734"
                              y3="-0.791885"
                              z3="-0.823486"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.205159"
                              y3="-0.845102"
                              z3="-0.829159"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.937813"
                              y3="0.003771"
                              z3="-0.006025"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.206866"
                              y3="0.869347"
                              z3="0.797772"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.827528"
                              y3="0.856892"
                              z3="0.750509"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.248717"
                              y3="-1.420032"
                              z3="-1.485257"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.702925"
                              y3="-1.548266"
                              z3="-1.485284"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.430452"
                              y3="-0.032939"
                              z3="0.02596"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.705097"
                              y3="1.556604"
                              z3="1.470112"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.24973"
                              y3="1.501566"
                              z3="1.396791"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.775342"
                              y3="-0.841019"
                              z3="0.676781"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.842286"
                              y3="-0.216847"
                              z3="-0.966936"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.844532"
                              y3="0.899649"
                              z3="0.408226"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.204421"
                              y3="-1.980189"
                              z3="-0.624403"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.236315"
                              y3="1.981275"
                              z3="0.646651"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.169759"
                              y3="2.687075"
                              z3="0.043382"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.249773"
                              y3="2.047235"
                              z3="0.575771"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.016276"
                              y3="2.153518"
                              z3="1.61315"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.208337"
                              y3="-2.085086"
                              z3="-0.492756"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.265726"
                              y3="-2.66648"
                              z3="-0.045433"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-0.001501"
                              y3="-2.138575"
                              z3="-1.604965"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.02635"
                              y3="0.002173"
                              z3="0.003596"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.245247"
                              y3="-0.822768"
                              z3="2.177863"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.087216"
                              y3="0.737104"
                              z3="-2.210956"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.886695"
                              y3="-0.032023"
                              z3="0.054744"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.132684"
                              y3="0.05389"
                              z3="-0.058327"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.827437"
                              y3="-0.791549"
                              z3="-0.82409"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.204983"
                              y3="-0.844118"
                              z3="-0.830609"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.93765"
                              y3="0.00377"
                              z3="-0.006634"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.206578"
                              y3="0.867987"
                              z3="0.798809"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.827355"
                              y3="0.8548"
                              z3="0.752377"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.248815"
                              y3="-1.419196"
                              z3="-1.486729"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.702733"
                              y3="-1.546125"
                              z3="-1.487993"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.430274"
                              y3="-0.032474"
                              z3="0.025369"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.704699"
                              y3="1.554704"
                              z3="1.471798"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.249424"
                              y3="1.49824"
                              z3="1.399739"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.775297"
                              y3="-0.828494"
                              z3="0.690884"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.841967"
                              y3="-0.234078"
                              z3="-0.964079"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.84436"
                              y3="0.906823"
                              z3="0.391013"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.204374"
                              y3="-1.979726"
                              z3="-0.625331"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.236119"
                              y3="1.981058"
                              z3="0.647303"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.16693"
                              y3="2.684057"
                              z3="0.038712"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.249937"
                              y3="2.045503"
                              z3="0.579964"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.02043"
                              y3="2.157243"
                              z3="1.611944"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.208844"
                              y3="-2.08458"
                              z3="-0.49793"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.262777"
                              y3="-2.664553"
                              z3="-0.042045"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.002823"
                              y3="-2.142548"
                              z3="-1.604262"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.026265"
                              y3="0.00214"
                              z3="0.00424"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.245199"
                              y3="-0.829064"
                              z3="2.176249"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.089485"
                              y3="0.745646"
                              z3="-2.207069"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.886735"
                              y3="-0.030034"
                              z3="0.055046"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.132605"
                              y3="0.05305"
                              z3="-0.057319"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.827003"
                              y3="-0.790404"
                              z3="-0.825275"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.204703"
                              y3="-0.842604"
                              z3="-0.832618"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.937489"
                              y3="0.003843"
                              z3="-0.007514"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.206528"
                              y3="0.86698"
                              z3="0.799568"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.827424"
                              y3="0.853462"
                              z3="0.75392"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.248293"
                              y3="-1.417097"
                              z3="-1.488761"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.702209"
                              y3="-1.543355"
                              z3="-1.491547"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.430069"
                              y3="-0.032658"
                              z3="0.025068"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.704762"
                              y3="1.553052"
                              z3="1.47315"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.249537"
                              y3="1.495975"
                              z3="1.402232"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.774554"
                              y3="-0.814036"
                              z3="0.708045"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.841862"
                              y3="-0.255609"
                              z3="-0.959679"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.844546"
                              y3="0.914083"
                              z3="0.370762"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.203979"
                              y3="-1.979666"
                              z3="-0.626634"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.2365"
                              y3="1.980295"
                              z3="0.648649"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.165269"
                              y3="2.680473"
                              z3="0.035909"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.250497"
                              y3="2.043483"
                              z3="0.582809"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.022227"
                              y3="2.160808"
                              z3="1.611835"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.209025"
                              y3="-2.083741"
                              z3="-0.503052"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.259736"
                              y3="-2.663142"
                              z3="-0.038887"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.007034"
                              y3="-2.146757"
                              z3="-1.603999"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.026338"
                              y3="0.00189"
                              z3="0.004652"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.245692"
                              y3="-0.832404"
                              z3="2.175635"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.091401"
                              y3="0.749742"
                              z3="-2.205162"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.886706"
                              y3="-0.029604"
                              z3="0.055673"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.13283"
                              y3="0.053468"
                              z3="-0.057143"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.826663"
                              y3="-0.788953"
                              z3="-0.826574"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.20447"
                              y3="-0.841338"
                              z3="-0.834248"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.93744"
                              y3="0.003791"
                              z3="-0.008158"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.206808"
                              y3="0.866468"
                              z3="0.799948"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.827764"
                              y3="0.853302"
                              z3="0.754559"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.247379"
                              y3="-1.414506"
                              z3="-1.490609"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.701622"
                              y3="-1.541274"
                              z3="-1.494324"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.429983"
                              y3="-0.033396"
                              z3="0.025166"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.705362"
                              y3="1.551904"
                              z3="1.473949"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.250078"
                              y3="1.495527"
                              z3="1.403356"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.773636"
                              y3="-0.80379"
                              z3="0.720946"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.842015"
                              y3="-0.272172"
                              z3="-0.95571"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.845001"
                              y3="0.918446"
                              z3="0.356079"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.203382"
                              y3="-1.979957"
                              z3="-0.627737"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.237412"
                              y3="1.979467"
                              z3="0.650011"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.164481"
                              y3="2.678411"
                              z3="0.035891"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.251424"
                              y3="2.041847"
                              z3="0.583866"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.021451"
                              y3="2.162822"
                              z3="1.612618"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.208771"
                              y3="-2.082743"
                              z3="-0.505653"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.258179"
                              y3="-2.662804"
                              z3="-0.03752"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.009165"
                              y3="-2.149024"
                              z3="-1.604381"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.026499"
                              y3="0.001637"
                              z3="0.004741"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.246419"
                              y3="-0.83355"
                              z3="2.175521"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.092619"
                              y3="0.750731"
                              z3="-2.204917"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.886649"
                              y3="-0.030628"
                              z3="0.056266"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.133221"
                              y3="0.054635"
                              z3="-0.057622"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.826469"
                              y3="-0.787428"
                              z3="-0.827941"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.20433"
                              y3="-0.840366"
                              z3="-0.835543"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.937501"
                              y3="0.003545"
                              z3="-0.008529"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.207286"
                              y3="0.865964"
                              z3="0.800311"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.828258"
                              y3="0.853563"
                              z3="0.754773"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.246397"
                              y3="-1.41167"
                              z3="-1.492468"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.701138"
                              y3="-1.539752"
                              z3="-1.496457"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.430028"
                              y3="-0.034347"
                              z3="0.025496"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.706254"
                              y3="1.550636"
                              z3="1.474784"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.250825"
                              y3="1.495739"
                              z3="1.403873"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.772856"
                              y3="-0.795845"
                              z3="0.731407"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.842345"
                              y3="-0.285684"
                              z3="-0.95206"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.845549"
                              y3="0.921354"
                              z3="0.344602"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.202772"
                              y3="-1.980298"
                              z3="-0.628663"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.238523"
                              y3="1.978813"
                              z3="0.651217"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.16308"
                              y3="2.677874"
                              z3="0.036986"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.252569"
                              y3="2.040326"
                              z3="0.584974"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.020247"
                              y3="2.164004"
                              z3="1.613528"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.208327"
                              y3="-2.081523"
                              z3="-0.506452"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.2578"
                              y3="-2.662964"
                              z3="-0.037498"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.009779"
                              y3="-2.149644"
                              z3="-1.605196"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.026655"
                              y3="0.001545"
                              z3="0.00454"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.246901"
                              y3="-0.833692"
                              z3="2.175372"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.093007"
                              y3="0.750534"
                              z3="-2.205526"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.886606"
                              y3="-0.032353"
                              z3="0.056462"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.133577"
                              y3="0.05565"
                              z3="-0.058268"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.826464"
                              y3="-0.786347"
                              z3="-0.82903"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.20434"
                              y3="-0.839812"
                              z3="-0.836406"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.937649"
                              y3="0.003183"
                              z3="-0.008658"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.20774"
                              y3="0.865237"
                              z3="0.800824"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.828714"
                              y3="0.853505"
                              z3="0.755005"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.245802"
                              y3="-1.409452"
                              z3="-1.494062"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.700966"
                              y3="-1.538792"
                              z3="-1.497869"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.430188"
                              y3="-0.034979"
                              z3="0.025784"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.707026"
                              y3="1.549145"
                              z3="1.475835"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.251446"
                              y3="1.495526"
                              z3="1.404423"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.77257"
                              y3="-0.788197"
                              z3="0.740738"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.8427"
                              y3="-0.297535"
                              z3="-0.948673"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.845957"
                              y3="0.924197"
                              z3="0.334087"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.20251"
                              y3="-1.980356"
                              z3="-0.629538"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.239283"
                              y3="1.978459"
                              z3="0.652186"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.160491"
                              y3="2.67839"
                              z3="0.037706"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.253497"
                              y3="2.038862"
                              z3="0.587422"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.020509"
                              y3="2.164759"
                              z3="1.614035"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.208147"
                              y3="-2.080122"
                              z3="-0.506723"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.257789"
                              y3="-2.663101"
                              z3="-0.038325"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.009611"
                              y3="-2.149135"
                              z3="-1.606209"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.026426"
                              y3="-0.012686"
                              z3="0.003923"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.215644"
                              y3="-0.61051"
                              z3="2.269249"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.139195"
                              y3="0.758615"
                              z3="-2.197187"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.887774"
                              y3="-0.041489"
                              z3="0.024572"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.134738"
                              y3="0.020452"
                              z3="-0.030325"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.826609"
                              y3="-0.77921"
                              z3="-0.84726"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.20486"
                              y3="-0.821033"
                              z3="-0.866015"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.936876"
                              y3="-0.001933"
                              z3="-0.011824"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.206033"
                              y3="0.829041"
                              z3="0.830889"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.82679"
                              y3="0.80801"
                              z3="0.794743"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.245843"
                              y3="-1.377119"
                              z3="-1.535809"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.702975"
                              y3="-1.489153"
                              z3="-1.558971"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.429962"
                              y3="-0.029305"
                              z3="0.010874"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.705017"
                              y3="1.497677"
                              z3="1.521597"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.248201"
                              y3="1.429445"
                              z3="1.463337"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.783383"
                              y3="-0.804321"
                              z3="0.697577"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.837768"
                              y3="-0.255099"
                              z3="-0.975479"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.840192"
                              y3="0.922621"
                              z3="0.349199"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.197802"
                              y3="-1.99878"
                              z3="-0.618837"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.245668"
                              y3="1.969755"
                              z3="0.632172"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.164297"
                              y3="2.664193"
                              z3="0.018064"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.25883"
                              y3="2.031363"
                              z3="0.552066"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.000339"
                              y3="2.163157"
                              z3="1.596368"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.206015"
                              y3="-2.094217"
                              z3="-0.513598"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.249418"
                              y3="-2.678442"
                              z3="-0.013881"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.031582"
                              y3="-2.175908"
                              z3="-1.590315"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.025949"
                              y3="-0.001848"
                              z3="0.002809"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.236045"
                              y3="-0.611501"
                              z3="2.259235"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.12795"
                              y3="0.721192"
                              z3="-2.214526"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.887344"
                              y3="-0.048554"
                              z3="0.032883"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.133154"
                              y3="0.040841"
                              z3="-0.042552"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.823441"
                              y3="-0.750457"
                              z3="-0.867813"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.201452"
                              y3="-0.797285"
                              z3="-0.8861"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.935868"
                              y3="-0.001994"
                              z3="-0.013007"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.207638"
                              y3="0.809465"
                              z3="0.848955"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.828317"
                              y3="0.795574"
                              z3="0.81043"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.241312"
                              y3="-1.333877"
                              z3="-1.56671"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.697322"
                              y3="-1.452971"
                              z3="-1.591036"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.428545"
                              y3="-0.039452"
                              z3="0.013994"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.7084"
                              y3="1.45402"
                              z3="1.560505"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.251056"
                              y3="1.392478"
                              z3="1.501438"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.774672"
                              y3="-0.832002"
                              z3="0.68324"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.838007"
                              y3="-0.244729"
                              z3="-0.975385"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.843582"
                              y3="0.901201"
                              z3="0.375704"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.18537"
                              y3="-1.999312"
                              z3="-0.592548"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.256938"
                              y3="1.984504"
                              z3="0.607434"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.139035"
                              y3="2.675712"
                              z3="-0.019284"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.271358"
                              y3="2.035764"
                              z3="0.539365"/>
                        <atom elementType="H"
                              id="a23"
                              x3="-0.000572"
                              y3="2.186901"
                              z3="1.567286"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.191887"
                              y3="-2.103067"
                              z3="-0.479697"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.272893"
                              y3="-2.669678"
                              z3="0.013558"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.038892"
                              y3="-2.185802"
                              z3="-1.563048"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.023832"
                              y3="0.01526"
                              z3="0.002142"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.248782"
                              y3="-0.644449"
                              z3="2.233244"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.114817"
                              y3="0.632898"
                              z3="-2.245952"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.88831"
                              y3="-0.045015"
                              z3="0.041538"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.129376"
                              y3="0.068137"
                              z3="-0.053279"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.818043"
                              y3="-0.700387"
                              z3="-0.900951"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.195788"
                              y3="-0.757208"
                              z3="-0.915938"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.93343"
                              y3="-0.003465"
                              z3="-0.010345"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.208111"
                              y3="0.773234"
                              z3="0.883998"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.828777"
                              y3="0.771807"
                              z3="0.840927"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.233732"
                              y3="-1.248127"
                              z3="-1.626403"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.689131"
                              y3="-1.387113"
                              z3="-1.645079"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.426029"
                              y3="-0.049118"
                              z3="0.016436"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.710938"
                              y3="1.379976"
                              z3="1.626604"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.251504"
                              y3="1.331173"
                              z3="1.562953"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.767723"
                              y3="-0.868687"
                              z3="0.654011"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.835487"
                              y3="-0.217215"
                              z3="-0.979582"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.845505"
                              y3="0.87414"
                              z3="0.415386"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.171535"
                              y3="-2.001001"
                              z3="-0.542569"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.263595"
                              y3="2.009375"
                              z3="0.563721"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.121616"
                              y3="2.691245"
                              z3="-0.078998"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.279103"
                              y3="2.054809"
                              z3="0.51013"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.007185"
                              y3="2.221933"
                              z3="1.517104"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.175225"
                              y3="-2.115053"
                              z3="-0.418138"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.30271"
                              y3="-2.658043"
                              z3="0.065848"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.045313"
                              y3="-2.203987"
                              z3="-1.511679"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.022933"
                              y3="0.014286"
                              z3="0.002649"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.245244"
                              y3="-0.664567"
                              z3="2.225762"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.102928"
                              y3="0.608417"
                              z3="-2.252127"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.889318"
                              y3="-0.038744"
                              z3="0.047809"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.128391"
                              y3="0.071183"
                              z3="-0.055235"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.818032"
                              y3="-0.688588"
                              z3="-0.910762"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.195815"
                              y3="-0.747038"
                              z3="-0.923083"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.932749"
                              y3="-0.001717"
                              z3="-0.00956"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.206412"
                              y3="0.769532"
                              z3="0.889259"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.827263"
                              y3="0.769463"
                              z3="0.844229"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.233605"
                              y3="-1.226325"
                              z3="-1.643841"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.689841"
                              y3="-1.371972"
                              z3="-1.656353"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.425298"
                              y3="-0.049471"
                              z3="0.019918"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.70842"
                              y3="1.370861"
                              z3="1.636931"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.248818"
                              y3="1.325005"
                              z3="1.568427"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.764998"
                              y3="-0.873708"
                              z3="0.65293"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.836552"
                              y3="-0.211584"
                              z3="-0.976498"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.845174"
                              y3="0.870723"
                              z3="0.425745"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.173332"
                              y3="-2.004173"
                              z3="-0.531755"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.256433"
                              y3="2.011687"
                              z3="0.555766"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.135353"
                              y3="2.690317"
                              z3="-0.08639"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.271521"
                              y3="2.064008"
                              z3="0.500578"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.014832"
                              y3="2.224323"
                              z3="1.508882"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.176232"
                              y3="-2.119265"
                              z3="-0.402687"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.304591"
                              y3="-2.65903"
                              z3="0.076198"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.039647"
                              y3="-2.208503"
                              z3="-1.501663"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.022402"
                              y3="0.008589"
                              z3="0.003684"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.239399"
                              y3="-0.684238"
                              z3="2.22211"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.084715"
                              y3="0.594804"
                              z3="-2.254204"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.890035"
                              y3="-0.033324"
                              z3="0.056439"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.127822"
                              y3="0.070008"
                              z3="-0.05712"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.819123"
                              y3="-0.68268"
                              z3="-0.918392"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.19695"
                              y3="-0.740815"
                              z3="-0.927658"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.931923"
                              y3="0.001169"
                              z3="-0.009268"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.203511"
                              y3="0.771877"
                              z3="0.88922"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.824598"
                              y3="0.770781"
                              z3="0.842109"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.234655"
                              y3="-1.214899"
                              z3="-1.655813"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.692595"
                              y3="-1.363742"
                              z3="-1.661956"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.42428"
                              y3="-0.048345"
                              z3="0.024798"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.703845"
                              y3="1.373507"
                              z3="1.637889"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.244546"
                              y3="1.328313"
                              z3="1.56363"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.76134"
                              y3="-0.873276"
                              z3="0.65873"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.838461"
                              y3="-0.210648"
                              z3="-0.970587"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.843935"
                              y3="0.871398"
                              z3="0.432253"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.177838"
                              y3="-2.008378"
                              z3="-0.527306"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.244402"
                              y3="2.009846"
                              z3="0.553594"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.161325"
                              y3="2.685645"
                              z3="-0.082962"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.258243"
                              y3="2.074422"
                              z3="0.489953"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.021368"
                              y3="2.221186"
                              z3="1.508529"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.180036"
                              y3="-2.12401"
                              z3="-0.393553"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.302863"
                              y3="-2.662046"
                              z3="0.079809"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.030958"
                              y3="-2.210027"
                              z3="-1.498797"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.022523"
                              y3="0.005193"
                              z3="0.004307"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.237139"
                              y3="-0.68826"
                              z3="2.223337"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.073795"
                              y3="0.594563"
                              z3="-2.253535"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.889901"
                              y3="-0.034521"
                              z3="0.060098"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.127664"
                              y3="0.069209"
                              z3="-0.058699"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.819597"
                              y3="-0.682246"
                              z3="-0.920679"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.197407"
                              y3="-0.739438"
                              z3="-0.929085"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.931322"
                              y3="0.002226"
                              z3="-0.009489"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.202045"
                              y3="0.773145"
                              z3="0.888284"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.823145"
                              y3="0.771438"
                              z3="0.840131"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.2349"
                              y3="-1.214147"
                              z3="-1.658245"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.693883"
                              y3="-1.361685"
                              z3="-1.663462"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.423558"
                              y3="-0.047963"
                              z3="0.026618"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.701675"
                              y3="1.375415"
                              z3="1.636918"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.242617"
                              y3="1.329968"
                              z3="1.560502"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.759285"
                              y3="-0.871963"
                              z3="0.662479"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.83905"
                              y3="-0.212268"
                              z3="-0.967936"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.843141"
                              y3="0.872293"
                              z3="0.433075"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.178606"
                              y3="-2.009753"
                              z3="-0.527208"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.239298"
                              y3="2.008635"
                              z3="0.553833"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.175001"
                              y3="2.68343"
                              z3="-0.078315"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.252146"
                              y3="2.079657"
                              z3="0.482658"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.019946"
                              y3="2.219911"
                              z3="1.510681"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.180383"
                              y3="-2.126898"
                              z3="-0.391511"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.303914"
                              y3="-2.662109"
                              z3="0.079859"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.028788"
                              y3="-2.208708"
                              z3="-1.499487"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.022777"
                              y3="0.003636"
                              z3="0.00475"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.235906"
                              y3="-0.686978"
                              z3="2.225568"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.065582"
                              y3="0.596543"
                              z3="-2.25275"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.889537"
                              y3="-0.038671"
                              z3="0.061119"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.127409"
                              y3="0.069709"
                              z3="-0.060377"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.81952"
                              y3="-0.682086"
                              z3="-0.92187"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.197283"
                              y3="-0.738776"
                              z3="-0.930145"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.930749"
                              y3="0.002223"
                              z3="-0.009743"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.201289"
                              y3="0.772273"
                              z3="0.888465"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.822291"
                              y3="0.77084"
                              z3="0.839602"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.234503"
                              y3="-1.214239"
                              z3="-1.658994"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.694129"
                              y3="-1.360063"
                              z3="-1.665011"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.422952"
                              y3="-0.048314"
                              z3="0.026989"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.700795"
                              y3="1.373615"
                              z3="1.637897"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.241828"
                              y3="1.328501"
                              z3="1.560669"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.757977"
                              y3="-0.87138"
                              z3="0.664326"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.838884"
                              y3="-0.214386"
                              z3="-0.967049"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.842705"
                              y3="0.872392"
                              z3="0.432208"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.176979"
                              y3="-2.009748"
                              z3="-0.526908"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.237614"
                              y3="2.00885"
                              z3="0.553399"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.181751"
                              y3="2.6832"
                              z3="-0.075902"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.249736"
                              y3="2.083372"
                              z3="0.476454"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.015882"
                              y3="2.220915"
                              z3="1.511732"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.178316"
                              y3="-2.129569"
                              z3="-0.390205"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.307829"
                              y3="-2.660076"
                              z3="0.080454"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.0302"
                              y3="-2.206659"
                              z3="-1.499549"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.022867"
                              y3="0.003897"
                              z3="0.004854"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.235396"
                              y3="-0.685483"
                              z3="2.226334"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.06375"
                              y3="0.597219"
                              z3="-2.252644"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.88936"
                              y3="-0.040963"
                              z3="0.060206"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.127153"
                              y3="0.07034"
                              z3="-0.060889"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.819224"
                              y3="-0.681791"
                              z3="-0.922092"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.196963"
                              y3="-0.738642"
                              z3="-0.930485"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.930516"
                              y3="0.001775"
                              z3="-0.009746"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.201217"
                              y3="0.770914"
                              z3="0.889211"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.822165"
                              y3="0.769942"
                              z3="0.840244"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.234149"
                              y3="-1.213821"
                              z3="-1.65923"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.693784"
                              y3="-1.35943"
                              z3="-1.665728"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.422763"
                              y3="-0.048606"
                              z3="0.026574"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.700891"
                              y3="1.371163"
                              z3="1.639391"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.241874"
                              y3="1.326512"
                              z3="1.562274"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.75794"
                              y3="-0.871007"
                              z3="0.664644"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.838454"
                              y3="-0.215619"
                              z3="-0.967362"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.842605"
                              y3="0.872472"
                              z3="0.430805"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.175619"
                              y3="-2.009174"
                              z3="-0.526385"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.238018"
                              y3="2.009657"
                              z3="0.55278"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.181243"
                              y3="2.683992"
                              z3="-0.076596"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.250084"
                              y3="2.084314"
                              z3="0.47531"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.014584"
                              y3="2.222218"
                              z3="1.511264"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.176759"
                              y3="-2.130568"
                              z3="-0.389676"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.310415"
                              y3="-2.658476"
                              z3="0.081068"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.031945"
                              y3="-2.205716"
                              z3="-1.498995"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.022884"
                              y3="0.004248"
                              z3="0.004882"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.235107"
                              y3="-0.685069"
                              z3="2.226447"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.063685"
                              y3="0.597436"
                              z3="-2.252625"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.889288"
                              y3="-0.041793"
                              z3="0.05937"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.126933"
                              y3="0.070562"
                              z3="-0.060928"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.818997"
                              y3="-0.681621"
                              z3="-0.922096"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.19673"
                              y3="-0.73867"
                              z3="-0.930559"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.930397"
                              y3="0.001484"
                              z3="-0.009705"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.201192"
                              y3="0.770214"
                              z3="0.88962"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.82214"
                              y3="0.76946"
                              z3="0.840702"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.234004"
                              y3="-1.213484"
                              z3="-1.659412"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.693505"
                              y3="-1.359342"
                              z3="-1.665908"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.422675"
                              y3="-0.048715"
                              z3="0.02631"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.70097"
                              y3="1.36995"
                              z3="1.640139"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.241912"
                              y3="1.325549"
                              z3="1.563148"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.758074"
                              y3="-0.870175"
                              z3="0.665473"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.83815"
                              y3="-0.217039"
                              z3="-0.967473"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.84253"
                              y3="0.872949"
                              z3="0.429182"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.175031"
                              y3="-2.008749"
                              z3="-0.526174"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.238297"
                              y3="2.01013"
                              z3="0.552573"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.179885"
                              y3="2.684492"
                              z3="-0.077484"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.250468"
                              y3="2.084442"
                              z3="0.476019"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.014977"
                              y3="2.222806"
                              z3="1.510842"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.176084"
                              y3="-2.130982"
                              z3="-0.389658"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.311619"
                              y3="-2.657689"
                              z3="0.081173"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.03286"
                              y3="-2.205273"
                              z3="-1.498729"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.022595"
                              y3="-0.011582"
                              z3="0.004454"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.205871"
                              y3="-0.458937"
                              z3="2.303861"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.108497"
                              y3="0.602447"
                              z3="-2.246761"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.890561"
                              y3="-0.049894"
                              z3="0.030999"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.12818"
                              y3="0.031902"
                              z3="-0.035223"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.819258"
                              y3="-0.672409"
                              z3="-0.937992"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.197466"
                              y3="-0.716044"
                              z3="-0.956746"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.929568"
                              y3="-0.002484"
                              z3="-0.012291"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.199105"
                              y3="0.731186"
                              z3="0.916977"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.819768"
                              y3="0.719487"
                              z3="0.877003"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.234186"
                              y3="-1.176453"
                              z3="-1.695313"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.696052"
                              y3="-1.302068"
                              z3="-1.720116"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.422534"
                              y3="-0.040071"
                              z3="0.012821"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.698438"
                              y3="1.314002"
                              z3="1.681312"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.237978"
                              y3="1.252312"
                              z3="1.616102"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.769488"
                              y3="-0.880498"
                              z3="0.621544"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.833466"
                              y3="-0.170204"
                              z3="-0.989329"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.836306"
                              y3="0.871573"
                              z3="0.444956"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.175793"
                              y3="-2.027809"
                              z3="-0.514184"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.239226"
                              y3="1.999435"
                              z3="0.533033"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.189365"
                              y3="2.667507"
                              z3="-0.096848"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.250156"
                              y3="2.076431"
                              z3="0.44269"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.002235"
                              y3="2.218792"
                              z3="1.492942"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.179659"
                              y3="-2.144387"
                              z3="-0.393228"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.297862"
                              y3="-2.674249"
                              z3="0.106246"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.047239"
                              y3="-2.232863"
                              z3="-1.481779"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.020766"
                              y3="-0.004355"
                              z3="0.005935"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.198905"
                              y3="-0.479001"
                              z3="2.297637"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.118018"
                              y3="0.57049"
                              z3="-2.254523"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.891865"
                              y3="-0.04798"
                              z3="0.025734"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.126917"
                              y3="0.039317"
                              z3="-0.03155"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.816532"
                              y3="-0.654591"
                              z3="-0.942652"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.194641"
                              y3="-0.698811"
                              z3="-0.965607"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.929969"
                              y3="-0.001513"
                              z3="-0.01295"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.202736"
                              y3="0.716042"
                              z3="0.929573"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.823076"
                              y3="0.705296"
                              z3="0.894077"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.229546"
                              y3="-1.147884"
                              z3="-1.704655"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.690323"
                              y3="-1.273388"
                              z3="-1.738203"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.422864"
                              y3="-0.041672"
                              z3="0.008436"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.704665"
                              y3="1.284819"
                              z3="1.702399"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.243858"
                              y3="1.221633"
                              z3="1.645933"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.769921"
                              y3="-0.891114"
                              z3="0.603372"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.831191"
                              y3="-0.157225"
                              z3="-0.995818"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.838899"
                              y3="0.862316"
                              z3="0.453178"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.171921"
                              y3="-2.026689"
                              z3="-0.495519"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.244603"
                              y3="2.009953"
                              z3="0.51415"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.1802"
                              y3="2.67346"
                              z3="-0.123241"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.25584"
                              y3="2.083811"
                              z3="0.426895"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.000574"
                              y3="2.234846"
                              z3="1.47212"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.176184"
                              y3="-2.144624"
                              z3="-0.37932"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.300201"
                              y3="-2.668961"
                              z3="0.129544"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.056673"
                              y3="-2.239056"
                              z3="-1.459813"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.016877"
                              y3="0.008049"
                              z3="0.0073"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.179412"
                              y3="-0.534427"
                              z3="2.276985"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.115991"
                              y3="0.500693"
                              z3="-2.271415"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.894531"
                              y3="-0.035739"
                              z3="0.023855"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.124943"
                              y3="0.049839"
                              z3="-0.025804"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.813807"
                              y3="-0.617915"
                              z3="-0.957359"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.191982"
                              y3="-0.663395"
                              z3="-0.984462"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.931225"
                              y3="0.001293"
                              z3="-0.012888"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.206984"
                              y3="0.685425"
                              z3="0.955104"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.827355"
                              y3="0.677735"
                              z3="0.923462"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.224452"
                              y3="-1.087356"
                              z3="-1.732217"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.684471"
                              y3="-1.214802"
                              z3="-1.775418"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.4242"
                              y3="-0.040453"
                              z3="0.003515"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.711416"
                              y3="1.225714"
                              z3="1.746521"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.249598"
                              y3="1.162668"
                              z3="1.69748"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.772281"
                              y3="-0.907359"
                              z3="0.571609"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.830015"
                              y3="-0.125684"
                              z3="-1.004491"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.842131"
                              y3="0.849106"
                              z3="0.474563"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.170311"
                              y3="-2.02591"
                              z3="-0.455321"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.244768"
                              y3="2.029027"
                              z3="0.475596"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.177998"
                              y3="2.680546"
                              z3="-0.174792"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.256422"
                              y3="2.104143"
                              z3="0.394638"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.009942"
                              y3="2.262932"
                              z3="1.428514"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.174741"
                              y3="-2.1449"
                              z3="-0.343895"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.300719"
                              y3="-2.660331"
                              z3="0.178842"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.065034"
                              y3="-2.253778"
                              z3="-1.414791"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.016803"
                              y3="0.007763"
                              z3="0.005816"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.183099"
                              y3="-0.540717"
                              z3="2.272114"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.097277"
                              y3="0.500299"
                              z3="-2.274143"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.894285"
                              y3="-0.033839"
                              z3="0.032669"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.125135"
                              y3="0.051095"
                              z3="-0.030443"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.815353"
                              y3="-0.612914"
                              z3="-0.964261"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.193615"
                              y3="-0.658922"
                              z3="-0.988361"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.931249"
                              y3="0.00168"
                              z3="-0.012408"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.205098"
                              y3="0.682442"
                              z3="0.957087"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.825774"
                              y3="0.675497"
                              z3="0.922304"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.227098"
                              y3="-1.080266"
                              z3="-1.741421"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.68739"
                              y3="-1.208377"
                              z3="-1.78008"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.424124"
                              y3="-0.040717"
                              z3="0.00733"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.707803"
                              y3="1.219039"
                              z3="1.752134"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.24613"
                              y3="1.15739"
                              z3="1.696943"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.77061"
                              y3="-0.909341"
                              z3="0.57404"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.832374"
                              y3="-0.123322"
                              z3="-1.000013"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.841187"
                              y3="0.847482"
                              z3="0.481848"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.170402"
                              y3="-2.027213"
                              z3="-0.450405"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.241438"
                              y3="2.029718"
                              z3="0.470937"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.180222"
                              y3="2.679445"
                              z3="-0.18198"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.253269"
                              y3="2.106631"
                              z3="0.394215"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.018029"
                              y3="2.265595"
                              z3="1.422025"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.174139"
                              y3="-2.147554"
                              z3="-0.334409"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.303861"
                              y3="-2.659036"
                              z3="0.183952"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.061361"
                              y3="-2.256736"
                              z3="-1.410362"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.017276"
                              y3="0.005528"
                              z3="0.00376"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.182645"
                              y3="-0.551403"
                              z3="2.265479"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.064897"
                              y3="0.508146"
                              z3="-2.275881"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.893288"
                              y3="-0.030888"
                              z3="0.043789"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.125537"
                              y3="0.051441"
                              z3="-0.037617"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.817591"
                              y3="-0.606962"
                              z3="-0.97447"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.195899"
                              y3="-0.65312"
                              z3="-0.994057"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.930626"
                              y3="0.001364"
                              z3="-0.011288"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.201448"
                              y3="0.678115"
                              z3="0.959721"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.822471"
                              y3="0.672856"
                              z3="0.919515"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.230657"
                              y3="-1.069842"
                              z3="-1.755846"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.691873"
                              y3="-1.198408"
                              z3="-1.787587"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.423335"
                              y3="-0.041264"
                              z3="0.013213"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.701413"
                              y3="1.210418"
                              z3="1.759409"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.239765"
                              y3="1.152682"
                              z3="1.693185"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.768034"
                              y3="-0.911183"
                              z3="0.57935"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.835143"
                              y3="-0.121515"
                              z3="-0.99304"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.838591"
                              y3="0.84603"
                              z3="0.491206"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.169186"
                              y3="-2.03017"
                              z3="-0.443079"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.234121"
                              y3="2.029355"
                              z3="0.464866"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.188528"
                              y3="2.675523"
                              z3="-0.190979"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.245842"
                              y3="2.111043"
                              z3="0.392231"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.030387"
                              y3="2.269667"
                              z3="1.413438"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.171543"
                              y3="-2.154047"
                              z3="-0.31926"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.310944"
                              y3="-2.656089"
                              z3="0.192814"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.056977"
                              y3="-2.262157"
                              z3="-1.403743"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.017701"
                              y3="0.0052"
                              z3="0.004158"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.17845"
                              y3="-0.552619"
                              z3="2.265793"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.061582"
                              y3="0.512016"
                              z3="-2.274731"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.892869"
                              y3="-0.031973"
                              z3="0.042307"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.125377"
                              y3="0.052318"
                              z3="-0.038199"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.817035"
                              y3="-0.605356"
                              z3="-0.97562"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.195323"
                              y3="-0.651663"
                              z3="-0.995402"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.930069"
                              y3="0.001017"
                              z3="-0.011528"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.201174"
                              y3="0.67657"
                              z3="0.9605"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.82211"
                              y3="0.672182"
                              z3="0.920116"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.229599"
                              y3="-1.066476"
                              z3="-1.757698"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.691221"
                              y3="-1.195536"
                              z3="-1.789935"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.422764"
                              y3="-0.042444"
                              z3="0.013093"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.701411"
                              y3="1.207302"
                              z3="1.761066"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.239521"
                              y3="1.151406"
                              z3="1.694251"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.767013"
                              y3="-0.912606"
                              z3="0.579103"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.834618"
                              y3="-0.122709"
                              z3="-0.993128"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.838409"
                              y3="0.844577"
                              z3="0.491264"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.166445"
                              y3="-2.030537"
                              z3="-0.441076"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.233942"
                              y3="2.029559"
                              z3="0.46374"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.190011"
                              y3="2.674562"
                              z3="-0.192459"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.245482"
                              y3="2.111879"
                              z3="0.389211"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.028732"
                              y3="2.272245"
                              z3="1.412245"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.168593"
                              y3="-2.156332"
                              z3="-0.317565"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.314443"
                              y3="-2.653838"
                              z3="0.196803"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.060829"
                              y3="-2.263623"
                              z3="-1.401178"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.018448"
                              y3="0.00534"
                              z3="0.005404"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.171737"
                              y3="-0.553565"
                              z3="2.267436"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.06158"
                              y3="0.517263"
                              z3="-2.272364"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.892214"
                              y3="-0.034741"
                              z3="0.038214"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.124797"
                              y3="0.054276"
                              z3="-0.038046"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.815425"
                              y3="-0.602709"
                              z3="-0.976425"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.19368"
                              y3="-0.649732"
                              z3="-0.997146"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.929058"
                              y3="0.000226"
                              z3="-0.012115"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.201271"
                              y3="0.674073"
                              z3="0.9617"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.822057"
                              y3="0.671202"
                              z3="0.92192"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.22686"
                              y3="-1.061151"
                              z3="-1.759197"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.689031"
                              y3="-1.191804"
                              z3="-1.793174"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.421765"
                              y3="-0.044781"
                              z3="0.011892"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.702561"
                              y3="1.202295"
                              z3="1.763263"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.240248"
                              y3="1.149371"
                              z3="1.697306"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.765392"
                              y3="-0.915148"
                              z3="0.577868"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.833072"
                              y3="-0.125611"
                              z3="-0.994462"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.838543"
                              y3="0.841891"
                              z3="0.489713"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.161248"
                              y3="-2.030451"
                              z3="-0.438482"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.235292"
                              y3="2.030343"
                              z3="0.462542"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.189536"
                              y3="2.673483"
                              z3="-0.194986"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.246658"
                              y3="2.112314"
                              z3="0.384932"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.024208"
                              y3="2.277399"
                              z3="1.410819"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.163424"
                              y3="-2.159127"
                              z3="-0.318286"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.319232"
                              y3="-2.649625"
                              z3="0.203702"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.070395"
                              y3="-2.265909"
                              z3="-1.396899"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.018738"
                              y3="0.005669"
                              z3="0.005959"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.170785"
                              y3="-0.554037"
                              z3="2.268089"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.062605"
                              y3="0.518794"
                              z3="-2.271513"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.891973"
                              y3="-0.035908"
                              z3="0.037381"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.124393"
                              y3="0.055208"
                              z3="-0.037955"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.814699"
                              y3="-0.601412"
                              z3="-0.976878"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.192936"
                              y3="-0.648979"
                              z3="-0.997828"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.928645"
                              y3="-0.000182"
                              z3="-0.012293"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.201296"
                              y3="0.67309"
                              z3="0.962155"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.822076"
                              y3="0.670881"
                              z3="0.922577"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.225807"
                              y3="-1.058787"
                              z3="-1.759993"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.688065"
                              y3="-1.190546"
                              z3="-1.794309"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.421355"
                              y3="-0.045864"
                              z3="0.011535"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.703013"
                              y3="1.200325"
                              z3="1.764098"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.240574"
                              y3="1.148614"
                              z3="1.698469"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.764621"
                              y3="-0.916126"
                              z3="0.577871"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.832472"
                              y3="-0.127343"
                              z3="-0.994827"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.83865"
                              y3="0.840807"
                              z3="0.488901"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.159261"
                              y3="-2.030184"
                              z3="-0.437814"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.236244"
                              y3="2.030798"
                              z3="0.462254"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.187144"
                              y3="2.673008"
                              z3="-0.197143"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.247751"
                              y3="2.111759"
                              z3="0.385174"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.023662"
                              y3="2.280176"
                              z3="1.409794"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.161668"
                              y3="-2.15961"
                              z3="-0.320412"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.319968"
                              y3="-2.64773"
                              z3="0.206891"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.075454"
                              y3="-2.267298"
                              z3="-1.395054"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.019103"
                              y3="-0.01332"
                              z3="0.005102"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.13642"
                              y3="-0.323804"
                              z3="2.33123"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.092561"
                              y3="0.528498"
                              z3="-2.265336"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.892234"
                              y3="-0.043277"
                              z3="0.013839"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.125775"
                              y3="0.012985"
                              z3="-0.016245"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.816461"
                              y3="-0.591583"
                              z3="-0.990655"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.195096"
                              y3="-0.623495"
                              z3="-1.020172"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.928679"
                              y3="-0.00237"
                              z3="-0.014204"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.199344"
                              y3="0.632628"
                              z3="0.98584"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.819953"
                              y3="0.61712"
                              z3="0.953604"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.228184"
                              y3="-1.020617"
                              z3="-1.790784"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.692336"
                              y3="-1.127841"
                              z3="-1.84065"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.421998"
                              y3="-0.032943"
                              z3="0.000467"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.699871"
                              y3="1.142563"
                              z3="1.799901"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.236677"
                              y3="1.069785"
                              z3="1.743602"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.77743"
                              y3="-0.918829"
                              z3="0.53542"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.828859"
                              y3="-0.075769"
                              z3="-1.010764"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.832268"
                              y3="0.841923"
                              z3="0.505899"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.165896"
                              y3="-2.051433"
                              z3="-0.425493"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.229491"
                              y3="2.016736"
                              z3="0.4431"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.204284"
                              y3="2.651525"
                              z3="-0.216855"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.239751"
                              y3="2.102663"
                              z3="0.354878"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.021934"
                              y3="2.272006"
                              z3="1.391416"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.170741"
                              y3="-2.173523"
                              z3="-0.320812"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.300548"
                              y3="-2.667112"
                              z3="0.230504"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.080391"
                              y3="-2.297395"
                              z3="-1.377703"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.017374"
                              y3="-0.006256"
                              z3="0.008434"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.108463"
                              y3="-0.359484"
                              z3="2.327962"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.102921"
                              y3="0.484788"
                              z3="-2.272652"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.893626"
                              y3="-0.037041"
                              z3="0.003203"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.125655"
                              y3="0.014818"
                              z3="-0.005634"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.814251"
                              y3="-0.57469"
                              z3="-0.990217"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.192695"
                              y3="-0.604965"
                              z3="-1.026201"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.93074"
                              y3="-0.000338"
                              z3="-0.014678"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.205514"
                              y3="0.616854"
                              z3="0.997921"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.825722"
                              y3="0.599873"
                              z3="0.972811"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.223444"
                              y3="-0.992905"
                              z3="-1.793418"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.686049"
                              y3="-1.095494"
                              z3="-1.856155"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.424107"
                              y3="-0.030649"
                              z3="-0.007018"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.709477"
                              y3="1.114827"
                              z3="1.816985"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.24617"
                              y3="1.039035"
                              z3="1.772299"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.782143"
                              y3="-0.924157"
                              z3="0.512128"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.826276"
                              y3="-0.057463"
                              z3="-1.019968"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.836463"
                              y3="0.835875"
                              z3="0.510014"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.166783"
                              y3="-2.048713"
                              z3="-0.407173"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.230525"
                              y3="2.027307"
                              z3="0.424246"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.20511"
                              y3="2.655269"
                              z3="-0.24128"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.240335"
                              y3="2.113485"
                              z3="0.333298"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.020099"
                              y3="2.288017"
                              z3="1.371569"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.173085"
                              y3="-2.168451"
                              z3="-0.314165"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.290981"
                              y3="-2.661621"
                              z3="0.25668"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.090758"
                              y3="-2.3028"
                              z3="-1.353859"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.014641"
                              y3="0.00316"
                              z3="0.008792"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.090937"
                              y3="-0.419075"
                              z3="2.311569"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.083737"
                              y3="0.419779"
                              z3="-2.287566"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.89564"
                              y3="-0.022315"
                              z3="0.010148"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.125572"
                              y3="0.017938"
                              z3="-0.001789"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.815409"
                              y3="-0.543724"
                              z3="-1.002475"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.194045"
                              y3="-0.570995"
                              z3="-1.040512"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.933809"
                              y3="0.005373"
                              z3="-0.014606"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.208981"
                              y3="0.588677"
                              z3="1.017138"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.829456"
                              y3="0.569171"
                              z3="0.994717"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.224797"
                              y3="-0.946473"
                              z3="-1.813213"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.68618"
                              y3="-1.03972"
                              z3="-1.883436"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.427199"
                              y3="-0.023774"
                              z3="-0.009166"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.713197"
                              y3="1.061964"
                              z3="1.850586"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.249778"
                              y3="0.980382"
                              z3="1.809625"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.786464"
                              y3="-0.930383"
                              z3="0.48543"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.828434"
                              y3="-0.022856"
                              z3="-1.022584"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.839587"
                              y3="0.828567"
                              z3="0.530777"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.173979"
                              y3="-2.046266"
                              z3="-0.373815"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.223404"
                              y3="2.042638"
                              z3="0.389479"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.210225"
                              y3="2.657177"
                              z3="-0.289291"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.233464"
                              y3="2.132527"
                              z3="0.305063"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.037593"
                              y3="2.313397"
                              z3="1.330792"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.181168"
                              y3="-2.161383"
                              z3="-0.286522"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.277641"
                              y3="-2.652625"
                              z3="0.300566"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.090029"
                              y3="-2.316042"
                              z3="-1.314577"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.014145"
                              y3="0.00273"
                              z3="0.007092"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.094431"
                              y3="-0.433758"
                              z3="2.304756"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.068453"
                              y3="0.415459"
                              z3="-2.290825"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.895844"
                              y3="-0.016574"
                              z3="0.017368"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.12564"
                              y3="0.016294"
                              z3="-0.004797"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.817452"
                              y3="-0.538655"
                              z3="-1.008219"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.196178"
                              y3="-0.564132"
                              z3="-1.044219"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.934112"
                              y3="0.006365"
                              z3="-0.013606"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.20695"
                              y3="0.582118"
                              z3="1.021144"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.827677"
                              y3="0.56223"
                              z3="0.996018"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.228191"
                              y3="-0.938233"
                              z3="-1.821758"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.689752"
                              y3="-1.027347"
                              z3="-1.889545"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.427468"
                              y3="-0.02016"
                              z3="-0.006656"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.709107"
                              y3="1.050193"
                              z3="1.8588"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.2460"
                              y3="0.96764"
                              z3="1.812416"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.787727"
                              y3="-0.928476"
                              z3="0.484269"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.829976"
                              y3="-0.013728"
                              z3="-1.019665"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.837682"
                              y3="0.830414"
                              z3="0.537834"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.178272"
                              y3="-2.0475"
                              z3="-0.366051"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.217094"
                              y3="2.04403"
                              z3="0.381427"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.213054"
                              y3="2.654632"
                              z3="-0.303026"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.227546"
                              y3="2.136518"
                              z3="0.305033"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.052847"
                              y3="2.318508"
                              z3="1.319053"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.185569"
                              y3="-2.160683"
                              z3="-0.277605"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.272359"
                              y3="-2.651016"
                              z3="0.311584"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.085188"
                              y3="-2.321747"
                              z3="-1.305692"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.013932"
                              y3="-0.000045"
                              z3="0.005153"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.098398"
                              y3="-0.450008"
                              z3="2.297182"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.054318"
                              y3="0.422581"
                              z3="-2.291945"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.895596"
                              y3="-0.010346"
                              z3="0.022506"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.12546"
                              y3="0.012905"
                              z3="-0.008371"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.819259"
                              y3="-0.535239"
                              z3="-1.014161"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.198023"
                              y3="-0.557994"
                              z3="-1.048005"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.93342"
                              y3="0.007277"
                              z3="-0.012561"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.203388"
                              y3="0.575873"
                              z3="1.024825"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.824348"
                              y3="0.555376"
                              z3="0.996506"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.231132"
                              y3="-0.931185"
                              z3="-1.83077"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.693357"
                              y3="-1.015066"
                              z3="-1.895872"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.426704"
                              y3="-0.015641"
                              z3="-0.003963"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.702991"
                              y3="1.039294"
                              z3="1.866623"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.2402"
                              y3="0.955889"
                              z3="1.813518"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.788659"
                              y3="-0.924451"
                              z3="0.485066"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.830487"
                              y3="-0.005284"
                              z3="-1.016557"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.833986"
                              y3="0.834562"
                              z3="0.543431"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.182926"
                              y3="-2.050208"
                              z3="-0.35795"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.208023"
                              y3="2.043685"
                              z3="0.373857"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.21802"
                              y3="2.649072"
                              z3="-0.317792"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.218805"
                              y3="2.140089"
                              z3="0.307429"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.072907"
                              y3="2.324328"
                              z3="1.306346"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.190456"
                              y3="-2.161343"
                              z3="-0.26947"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.265371"
                              y3="-2.648791"
                              z3="0.325682"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.081504"
                              y3="-2.33021"
                              z3="-1.295575"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.013914"
                              y3="-0.002101"
                              z3="0.004933"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.098782"
                              y3="-0.457908"
                              z3="2.294472"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.053009"
                              y3="0.433248"
                              z3="-2.290205"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.895393"
                              y3="-0.009458"
                              z3="0.021363"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.124924"
                              y3="0.011451"
                              z3="-0.009329"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.818968"
                              y3="-0.533576"
                              z3="-1.016395"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.197766"
                              y3="-0.555076"
                              z3="-1.049997"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.932312"
                              y3="0.00774"
                              z3="-0.012636"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.201579"
                              y3="0.573206"
                              z3="1.026168"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.822552"
                              y3="0.552242"
                              z3="0.997313"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.230737"
                              y3="-0.927446"
                              z3="-1.834052"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.693536"
                              y3="-1.009276"
                              z3="-1.89918"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.425585"
                              y3="-0.014313"
                              z3="-0.003562"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.700557"
                              y3="1.034402"
                              z3="1.86957"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.237799"
                              y3="0.950538"
                              z3="1.814944"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.788057"
                              y3="-0.922835"
                              z3="0.485664"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.829653"
                              y3="-0.003653"
                              z3="-1.016044"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.832048"
                              y3="0.836246"
                              z3="0.543926"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.183552"
                              y3="-2.051843"
                              z3="-0.35393"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.204153"
                              y3="2.043084"
                              z3="0.370903"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.220014"
                              y3="2.644817"
                              z3="-0.325191"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.215006"
                              y3="2.141228"
                              z3="0.308269"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.081129"
                              y3="2.329216"
                              z3="1.300396"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.19139"
                              y3="-2.162779"
                              z3="-0.268652"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.261807"
                              y3="-2.646026"
                              z3="0.335474"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.084829"
                              y3="-2.336008"
                              z3="-1.289092"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.0138"
                              y3="-0.003621"
                              z3="0.005791"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.097731"
                              y3="-0.464681"
                              z3="2.293552"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.057494"
                              y3="0.446934"
                              z3="-2.286732"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.895378"
                              y3="-0.011876"
                              z3="0.017586"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.123929"
                              y3="0.011315"
                              z3="-0.009114"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.817389"
                              y3="-0.530946"
                              z3="-1.01781"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.196254"
                              y3="-0.551986"
                              z3="-1.0521"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.930824"
                              y3="0.007938"
                              z3="-0.013316"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.200518"
                              y3="0.57059"
                              z3="1.027221"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.821417"
                              y3="0.549496"
                              z3="0.999051"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.228461"
                              y3="-0.922343"
                              z3="-1.836087"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.691806"
                              y3="-1.003682"
                              z3="-1.902686"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.424133"
                              y3="-0.014763"
                              z3="-0.004267"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.699893"
                              y3="1.029324"
                              z3="1.871735"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.23702"
                              y3="0.945519"
                              z3="1.818024"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.786359"
                              y3="-0.922881"
                              z3="0.485817"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.8281"
                              y3="-0.005149"
                              z3="-1.016754"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.830898"
                              y3="0.836191"
                              z3="0.542394"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.181803"
                              y3="-2.052964"
                              z3="-0.3503"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.202762"
                              y3="2.042962"
                              z3="0.36881"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.219144"
                              y3="2.639901"
                              z3="-0.332943"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.213704"
                              y3="2.141638"
                              z3="0.308405"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.085302"
                              y3="2.336949"
                              z3="1.294984"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.19019"
                              y3="-2.164731"
                              z3="-0.272808"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.258267"
                              y3="-2.641061"
                              z3="0.34772"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.095159"
                              y3="-2.342954"
                              z3="-1.281043"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.013543"
                              y3="-0.003659"
                              z3="0.006934"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.096949"
                              y3="-0.468315"
                              z3="2.294077"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.062317"
                              y3="0.454225"
                              z3="-2.284304"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.895621"
                              y3="-0.015121"
                              z3="0.015291"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.123068"
                              y3="0.012401"
                              z3="-0.00837"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.81586"
                              y3="-0.528124"
                              z3="-1.018446"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.194766"
                              y3="-0.549587"
                              z3="-1.053532"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.92997"
                              y3="0.007727"
                              z3="-0.013894"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.200543"
                              y3="0.568351"
                              z3="1.02812"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.821387"
                              y3="0.547748"
                              z3="1.000794"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.226409"
                              y3="-0.917398"
                              z3="-1.837228"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.689826"
                              y3="-0.99962"
                              z3="-1.905215"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.423326"
                              y3="-0.016128"
                              z3="-0.005196"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.700731"
                              y3="1.02502"
                              z3="1.873267"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.237741"
                              y3="0.942115"
                              z3="1.821111"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.784964"
                              y3="-0.924134"
                              z3="0.485442"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.827042"
                              y3="-0.007493"
                              z3="-1.017745"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.830904"
                              y3="0.834854"
                              z3="0.54081"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.179544"
                              y3="-2.053033"
                              z3="-0.348425"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.203771"
                              y3="2.043618"
                              z3="0.367773"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.215008"
                              y3="2.636386"
                              z3="-0.33949"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.214934"
                              y3="2.141422"
                              z3="0.30948"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.086687"
                              y3="2.344238"
                              z3="1.291034"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.188502"
                              y3="-2.165534"
                              z3="-0.279948"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.254631"
                              y3="-2.636344"
                              z3="0.357331"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.106761"
                              y3="-2.348493"
                              z3="-1.274541"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.013143"
                              y3="-0.002937"
                              z3="0.008042"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.097112"
                              y3="-0.470736"
                              z3="2.295162"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.065794"
                              y3="0.458482"
                              z3="-2.282651"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.896065"
                              y3="-0.018452"
                              z3="0.01487"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.122318"
                              y3="0.014056"
                              z3="-0.007619"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.814601"
                              y3="-0.525053"
                              z3="-1.018961"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.193505"
                              y3="-0.547498"
                              z3="-1.054619"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.929561"
                              y3="0.007213"
                              z3="-0.014246"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.201023"
                              y3="0.566252"
                              z3="1.029028"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.821841"
                              y3="0.546576"
                              z3="1.002278"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.224917"
                              y3="-0.912288"
                              z3="-1.838424"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.688039"
                              y3="-0.996244"
                              z3="-1.907238"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.422946"
                              y3="-0.017944"
                              z3="-0.005922"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.702036"
                              y3="1.021016"
                              z3="1.874705"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.238972"
                              y3="0.939773"
                              z3="1.823727"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.783816"
                              y3="-0.925731"
                              z3="0.485631"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.826458"
                              y3="-0.010728"
                              z3="-1.018529"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.83147"
                              y3="0.833181"
                              z3="0.539147"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.177252"
                              y3="-2.052592"
                              z3="-0.347929"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.205883"
                              y3="2.044572"
                              z3="0.36747"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.206913"
                              y3="2.632719"
                              z3="-0.347237"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.217538"
                              y3="2.140406"
                              z3="0.314394"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.089753"
                              y3="2.352198"
                              z3="1.286686"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.1869"
                              y3="-2.165312"
                              z3="-0.291007"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.248896"
                              y3="-2.631267"
                              z3="0.366608"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.120585"
                              y3="-2.354542"
                              z3="-1.268236"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.01274"
                              y3="-0.002128"
                              z3="0.008528"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.098107"
                              y3="-0.472634"
                              z3="2.295824"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.066054"
                              y3="0.459756"
                              z3="-2.282226"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.896531"
                              y3="-0.019898"
                              z3="0.01639"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.121948"
                              y3="0.015242"
                              z3="-0.007302"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.814159"
                              y3="-0.522708"
                              z3="-1.0195"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.193019"
                              y3="-0.546004"
                              z3="-1.055228"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.929638"
                              y3="0.006756"
                              z3="-0.014204"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.201461"
                              y3="0.56469"
                              z3="1.029862"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.822298"
                              y3="0.545805"
                              z3="1.003098"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.224646"
                              y3="-0.908424"
                              z3="-1.83977"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.687291"
                              y3="-0.993798"
                              z3="-1.908495"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.423011"
                              y3="-0.019081"
                              z3="-0.006056"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.702807"
                              y3="1.018125"
                              z3="1.876049"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.23978"
                              y3="0.938346"
                              z3="1.825125"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.783413"
                              y3="-0.926286"
                              z3="0.486916"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.82648"
                              y3="-0.013597"
                              z3="-1.018677"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.832032"
                              y3="0.832623"
                              z3="0.537744"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.176212"
                              y3="-2.052126"
                              z3="-0.348714"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.207407"
                              y3="2.045217"
                              z3="0.367728"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.196775"
                              y3="2.628928"
                              z3="-0.355573"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.219723"
                              y3="2.138818"
                              z3="0.323929"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.097085"
                              y3="2.359115"
                              z3="1.281802"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.186541"
                              y3="-2.163938"
                              z3="-0.303387"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.240878"
                              y3="-2.627027"
                              z3="0.374324"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.132853"
                              y3="-2.360651"
                              z3="-1.263058"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.012481"
                              y3="-0.001569"
                              z3="0.008269"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.099491"
                              y3="-0.474055"
                              z3="2.295706"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.063532"
                              y3="0.459715"
                              z3="-2.28268"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.896821"
                              y3="-0.019398"
                              z3="0.01871"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.121994"
                              y3="0.015846"
                              z3="-0.0076"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.814438"
                              y3="-0.521222"
                              z3="-1.020189"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.193245"
                              y3="-0.544963"
                              z3="-1.055576"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.92998"
                              y3="0.006537"
                              z3="-0.013921"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.201614"
                              y3="0.563746"
                              z3="1.030511"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.822494"
                              y3="0.545347"
                              z3="1.00326"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.225287"
                              y3="-0.906024"
                              z3="-1.841207"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.687534"
                              y3="-0.992104"
                              z3="-1.909206"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.423303"
                              y3="-0.01952"
                              z3="-0.005595"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.702762"
                              y3="1.016276"
                              z3="1.877298"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.239879"
                              y3="0.93738"
                              z3="1.825465"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.78347"
                              y3="-0.925762"
                              z3="0.489361"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.826942"
                              y3="-0.016165"
                              z3="-1.018161"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.83238"
                              y3="0.833218"
                              z3="0.536561"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.176158"
                              y3="-2.051873"
                              z3="-0.350199"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.208048"
                              y3="2.045328"
                              z3="0.368312"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.185611"
                              y3="2.625208"
                              z3="-0.363892"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.221033"
                              y3="2.13671"
                              z3="0.337158"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.108242"
                              y3="2.364579"
                              z3="1.276385"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.187089"
                              y3="-2.161918"
                              z3="-0.315113"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.231886"
                              y3="-2.623742"
                              z3="0.380526"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.142643"
                              y3="-2.366454"
                              z3="-1.259053"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.012508"
                              y3="-0.001566"
                              z3="0.007634"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.099724"
                              y3="-0.474831"
                              z3="2.294972"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.061191"
                              y3="0.459343"
                              z3="-2.283283"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.896766"
                              y3="-0.017669"
                              z3="0.019514"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.122311"
                              y3="0.015552"
                              z3="-0.008006"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.814963"
                              y3="-0.521193"
                              z3="-1.02054"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.193765"
                              y3="-0.544758"
                              z3="-1.055605"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.930234"
                              y3="0.006642"
                              z3="-0.013689"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.201472"
                              y3="0.563629"
                              z3="1.030723"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.82238"
                              y3="0.545112"
                              z3="1.0031"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.225986"
                              y3="-0.905898"
                              z3="-1.8418"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.688219"
                              y3="-0.991685"
                              z3="-1.909281"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.423521"
                              y3="-0.019087"
                              z3="-0.005137"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.702218"
                              y3="1.016042"
                              z3="1.877817"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.239459"
                              y3="0.936859"
                              z3="1.825223"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.783866"
                              y3="-0.924343"
                              z3="0.491521"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.827292"
                              y3="-0.017428"
                              z3="-1.017663"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.832294"
                              y3="0.834738"
                              z3="0.535563"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.176828"
                              y3="-2.051952"
                              z3="-0.351246"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.207595"
                              y3="2.04494"
                              z3="0.368863"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.17954"
                              y3="2.623312"
                              z3="-0.368041"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.22089"
                              y3="2.135313"
                              z3="0.346363"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.116694"
                              y3="2.366406"
                              z3="1.27327"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.188074"
                              y3="-2.160437"
                              z3="-0.320566"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.226519"
                              y3="-2.622642"
                              z3="0.383073"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.146059"
                              y3="-2.369278"
                              z3="-1.257647"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.012657"
                              y3="-0.001654"
                              z3="0.00721"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.099334"
                              y3="-0.474814"
                              z3="2.294408"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.060489"
                              y3="0.459443"
                              z3="-2.28349"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.896568"
                              y3="-0.016713"
                              z3="0.019007"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.122563"
                              y3="0.015323"
                              z3="-0.008248"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.815205"
                              y3="-0.521472"
                              z3="-1.020647"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.19403"
                              y3="-0.544836"
                              z3="-1.055622"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.930282"
                              y3="0.006758"
                              z3="-0.013673"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.201355"
                              y3="0.563753"
                              z3="1.030682"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.822262"
                              y3="0.545069"
                              z3="1.002994"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.226151"
                              y3="-0.906313"
                              z3="-1.84181"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.688557"
                              y3="-0.991813"
                              z3="-1.909233"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.423562"
                              y3="-0.01884"
                              z3="-0.004975"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.701923"
                              y3="1.016203"
                              z3="1.877871"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.23919"
                              y3="0.936573"
                              z3="1.825124"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.784006"
                              y3="-0.92342"
                              z3="0.492851"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.827382"
                              y3="-0.018398"
                              z3="-1.017483"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.832194"
                              y3="0.835725"
                              z3="0.534678"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.177004"
                              y3="-2.052034"
                              z3="-0.351564"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.207391"
                              y3="2.044622"
                              z3="0.369205"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.177461"
                              y3="2.622985"
                              z3="-0.368922"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.220775"
                              y3="2.134646"
                              z3="0.349949"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.119846"
                              y3="2.366489"
                              z3="1.272404"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.188347"
                              y3="-2.159876"
                              z3="-0.321608"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.225167"
                              y3="-2.622492"
                              z3="0.383581"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.146528"
                              y3="-2.369792"
                              z3="-1.257557"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.012762"
                              y3="-0.022951"
                              z3="0.006027"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.072625"
                              y3="-0.243701"
                              z3="2.346459"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.085477"
                              y3="0.466938"
                              z3="-2.278357"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.896695"
                              y3="-0.022532"
                              z3="0.000031"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.122999"
                              y3="-0.030512"
                              z3="0.008851"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.817369"
                              y3="-0.510498"
                              z3="-1.032348"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.196329"
                              y3="-0.516002"
                              z3="-1.073974"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.930311"
                              y3="0.006478"
                              z3="-0.014864"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.199095"
                              y3="0.521664"
                              z3="1.05033"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.820114"
                              y3="0.487319"
                              z3="1.027978"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.229527"
                              y3="-0.866179"
                              z3="-1.868047"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.692727"
                              y3="-0.922876"
                              z3="-1.947501"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.423934"
                              y3="-0.001522"
                              z3="-0.013281"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.697839"
                              y3="0.956247"
                              z3="1.908139"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.23552"
                              y3="0.851947"
                              z3="1.861826"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.797299"
                              y3="-0.918757"
                              z3="0.452195"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.823516"
                              y3="0.038282"
                              z3="-1.027462"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.824581"
                              y3="0.83954"
                              z3="0.553801"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.190192"
                              y3="-2.074517"
                              z3="-0.338942"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.194313"
                              y3="2.027836"
                              z3="0.350408"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.200765"
                              y3="2.597493"
                              z3="-0.389209"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.206852"
                              y3="2.125535"
                              z3="0.322543"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.12836"
                              y3="2.354193"
                              z3="1.25366"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.202769"
                              y3="-2.173631"
                              z3="-0.319236"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.19913"
                              y3="-2.642659"
                              z3="0.40503"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.140602"
                              y3="-2.402012"
                              z3="-1.238928"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.010867"
                              y3="-0.013336"
                              z3="0.008193"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.047037"
                              y3="-0.267274"
                              z3="2.343627"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.087133"
                              y3="0.422786"
                              z3="-2.286659"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.898263"
                              y3="-0.022248"
                              z3="-0.00887"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.123726"
                              y3="-0.021599"
                              z3="0.014363"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.815562"
                              y3="-0.48764"
                              z3="-1.034247"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.194304"
                              y3="-0.493739"
                              z3="-1.080716"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.933209"
                              y3="0.007072"
                              z3="-0.015493"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.206344"
                              y3="0.501705"
                              z3="1.061013"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.827036"
                              y3="0.470199"
                              z3="1.043212"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.225195"
                              y3="-0.831814"
                              z3="-1.872165"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.686419"
                              y3="-0.885888"
                              z3="-1.962207"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.426783"
                              y3="-0.004976"
                              z3="-0.01825"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.708654"
                              y3="0.918188"
                              z3="1.925452"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.2466"
                              y3="0.819201"
                              z3="1.885737"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.79898"
                              y3="-0.931667"
                              z3="0.427631"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.823392"
                              y3="0.053884"
                              z3="-1.031934"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.831348"
                              y3="0.823164"
                              z3="0.564036"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.184972"
                              y3="-2.069959"
                              z3="-0.318102"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.202207"
                              y3="2.039253"
                              z3="0.329868"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.191569"
                              y3="2.603312"
                              z3="-0.414811"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.214842"
                              y3="2.133767"
                              z3="0.301072"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.119388"
                              y3="2.371361"
                              z3="1.23169"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.197445"
                              y3="-2.171669"
                              z3="-0.306637"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.199724"
                              y3="-2.632835"
                              z3="0.431417"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.154519"
                              y3="-2.404125"
                              z3="-1.212089"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.007245"
                              y3="0.000064"
                              z3="0.007144"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.036264"
                              y3="-0.310233"
                              z3="2.329581"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.049855"
                              y3="0.356714"
                              z3="-2.302365"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.901356"
                              y3="-0.015504"
                              z3="0.003825"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.125334"
                              y3="-0.008828"
                              z3="0.010356"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.81879"
                              y3="-0.448664"
                              z3="-1.049023"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.197851"
                              y3="-0.456884"
                              z3="-1.093902"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.938489"
                              y3="0.008874"
                              z3="-0.014634"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.211484"
                              y3="0.467567"
                              z3="1.076551"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.832366"
                              y3="0.44049"
                              z3="1.057151"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.229381"
                              y3="-0.775426"
                              z3="-1.893903"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.68879"
                              y3="-0.826075"
                              z3="-1.985616"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.43204"
                              y3="-0.006966"
                              z3="-0.015981"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.713588"
                              y3="0.852569"
                              z3="1.955613"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.251943"
                              y3="0.762755"
                              z3="1.910838"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.801327"
                              y3="-0.948178"
                              z3="0.400294"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.830071"
                              y3="0.083505"
                              z3="-1.026498"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.838264"
                              y3="0.800644"
                              z3="0.593202"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.18332"
                              y3="-2.064089"
                              z3="-0.282434"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.207192"
                              y3="2.055464"
                              z3="0.293552"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.177968"
                              y3="2.609356"
                              z3="-0.462695"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.220228"
                              y3="2.148475"
                              z3="0.275088"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.124897"
                              y3="2.395993"
                              z3="1.188153"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.195327"
                              y3="-2.168693"
                              z3="-0.271139"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.202765"
                              y3="-2.61806"
                              z3="0.473261"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.158773"
                              y3="-2.409747"
                              z3="-1.171289"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.006352"
                              y3="-0.000737"
                              z3="0.00624"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.033402"
                              y3="-0.330791"
                              z3="2.32332"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.037311"
                              y3="0.344165"
                              z3="-2.305292"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.901988"
                              y3="-0.006133"
                              z3="0.007593"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.126074"
                              y3="-0.011602"
                              z3="0.009098"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.821175"
                              y3="-0.442509"
                              z3="-1.053191"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.200229"
                              y3="-0.449205"
                              z3="-1.096555"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.939677"
                              y3="0.009617"
                              z3="-0.013382"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.210718"
                              y3="0.460312"
                              z3="1.080347"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.831744"
                              y3="0.433069"
                              z3="1.058963"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.232593"
                              y3="-0.763469"
                              z3="-1.901415"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.692005"
                              y3="-0.81097"
                              z3="-1.991134"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.433181"
                              y3="-0.002392"
                              z3="-0.014469"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.711103"
                              y3="0.840468"
                              z3="1.96256"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.249888"
                              y3="0.751775"
                              z3="1.913027"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.804816"
                              y3="-0.945274"
                              z3="0.396248"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.831287"
                              y3="0.095274"
                              z3="-1.02448"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.837202"
                              y3="0.802626"
                              z3="0.599727"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.189884"
                              y3="-2.065408"
                              z3="-0.273215"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.20016"
                              y3="2.056449"
                              z3="0.284922"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.183626"
                              y3="2.606912"
                              z3="-0.474429"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.21288"
                              y3="2.153844"
                              z3="0.271733"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.138809"
                              y3="2.398274"
                              z3="1.176362"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.202105"
                              y3="-2.167396"
                              z3="-0.260472"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.19529"
                              y3="-2.617443"
                              z3="0.484475"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.150595"
                              y3="-2.414335"
                              z3="-1.161451"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.006158"
                              y3="-0.004267"
                              z3="0.005459"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.035293"
                              y3="-0.347544"
                              z3="2.318419"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.029425"
                              y3="0.342192"
                              z3="-2.306014"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.901818"
                              y3="0.002063"
                              z3="0.010255"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.126478"
                              y3="-0.015067"
                              z3="0.006726"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.822987"
                              y3="-0.43924"
                              z3="-1.057297"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.202005"
                              y3="-0.44332"
                              z3="-1.099073"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.939485"
                              y3="0.011557"
                              z3="-0.012709"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.208295"
                              y3="0.456986"
                              z3="1.08228"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.829453"
                              y3="0.428091"
                              z3="1.058862"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.235142"
                              y3="-0.756186"
                              z3="-1.90794"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.69507"
                              y3="-0.799721"
                              z3="-1.995265"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.432887"
                              y3="0.002161"
                              z3="-0.012471"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.706666"
                              y3="0.834159"
                              z3="1.966939"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.245767"
                              y3="0.743384"
                              z3="1.912982"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.805969"
                              y3="-0.941324"
                              z3="0.395857"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.831644"
                              y3="0.103465"
                              z3="-1.021975"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.834859"
                              y3="0.806256"
                              z3="0.604351"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.196611"
                              y3="-2.068247"
                              z3="-0.266276"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.191436"
                              y3="2.055206"
                              z3="0.279126"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.191925"
                              y3="2.602631"
                              z3="-0.482697"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.203677"
                              y3="2.157766"
                              z3="0.27019"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.153691"
                              y3="2.399047"
                              z3="1.167408"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.209059"
                              y3="-2.167564"
                              z3="-0.250954"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.188255"
                              y3="-2.617707"
                              z3="0.493456"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.141205"
                              y3="-2.419655"
                              z3="-1.154508"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.006143"
                              y3="-0.008077"
                              z3="0.005396"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.03676"
                              y3="-0.358525"
                              z3="2.31614"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.029095"
                              y3="0.348585"
                              z3="-2.304675"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.901562"
                              y3="0.005741"
                              z3="0.009712"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.126312"
                              y3="-0.018588"
                              z3="0.005462"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.823541"
                              y3="-0.438951"
                              z3="-1.059416"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.202587"
                              y3="-0.440556"
                              z3="-1.100466"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.938571"
                              y3="0.013542"
                              z3="-0.012714"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.20611"
                              y3="0.456685"
                              z3="1.082564"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.827276"
                              y3="0.425274"
                              z3="1.058498"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.235977"
                              y3="-0.754735"
                              z3="-1.910773"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.696617"
                              y3="-0.794507"
                              z3="-1.997134"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.431961"
                              y3="0.005736"
                              z3="-0.011593"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.703343"
                              y3="0.833531"
                              z3="1.968008"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.242582"
                              y3="0.738456"
                              z3="1.91268"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.805932"
                              y3="-0.937213"
                              z3="0.39723"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.831091"
                              y3="0.107092"
                              z3="-1.020975"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.832705"
                              y3="0.810564"
                              z3="0.605107"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.201632"
                              y3="-2.070761"
                              z3="-0.262765"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.184362"
                              y3="2.053462"
                              z3="0.276875"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.199937"
                              y3="2.598388"
                              z3="-0.486377"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.196151"
                              y3="2.160213"
                              z3="0.26916"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.163691"
                              y3="2.399678"
                              z3="1.163121"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.214232"
                              y3="-2.16842"
                              z3="-0.246512"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.182509"
                              y3="-2.617643"
                              z3="0.499191"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.135257"
                              y3="-2.423851"
                              z3="-1.150614"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.005984"
                              y3="-0.010804"
                              z3="0.005821"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.037536"
                              y3="-0.365869"
                              z3="2.315453"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.03227"
                              y3="0.358161"
                              z3="-2.302562"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.901601"
                              y3="0.005307"
                              z3="0.008004"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.12573"
                              y3="-0.021332"
                              z3="0.005014"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.823289"
                              y3="-0.439331"
                              z3="-1.060432"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.202416"
                              y3="-0.438903"
                              z3="-1.101416"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.937525"
                              y3="0.015138"
                              z3="-0.013117"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.204594"
                              y3="0.456418"
                              z3="1.082487"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.82573"
                              y3="0.422596"
                              z3="1.058643"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.235809"
                              y3="-0.755202"
                              z3="-1.911693"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.697058"
                              y3="-0.791492"
                              z3="-1.998236"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.430981"
                              y3="0.008352"
                              z3="-0.011601"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.701448"
                              y3="0.833288"
                              z3="1.968129"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.240751"
                              y3="0.733532"
                              z3="1.913419"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.805507"
                              y3="-0.933723"
                              z3="0.398647"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.830252"
                              y3="0.108491"
                              z3="-1.021019"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.831082"
                              y3="0.814337"
                              z3="0.60401"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.204841"
                              y3="-2.072257"
                              z3="-0.26061"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.179554"
                              y3="2.052538"
                              z3="0.275742"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.205818"
                              y3="2.594569"
                              z3="-0.489152"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.190999"
                              y3="2.162185"
                              z3="0.267574"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.169406"
                              y3="2.402013"
                              z3="1.160381"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.217514"
                              y3="-2.169413"
                              z3="-0.24564"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.177837"
                              y3="-2.616067"
                              z3="0.504273"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.133545"
                              y3="-2.427411"
                              z3="-1.14699"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.005669"
                              y3="-0.011684"
                              z3="0.006396"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.037119"
                              y3="-0.370109"
                              z3="2.315669"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.035783"
                              y3="0.365583"
                              z3="-2.300954"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.901925"
                              y3="0.002601"
                              z3="0.006585"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.125088"
                              y3="-0.022731"
                              z3="0.005387"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.822697"
                              y3="-0.439306"
                              z3="-1.060565"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.201883"
                              y3="-0.437815"
                              z3="-1.101956"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.936896"
                              y3="0.015782"
                              z3="-0.013507"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.204118"
                              y3="0.455104"
                              z3="1.082774"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.825248"
                              y3="0.420003"
                              z3="1.05951"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.235221"
                              y3="-0.755259"
                              z3="-1.911656"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.696661"
                              y3="-0.789332"
                              z3="-1.999064"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.430424"
                              y3="0.009849"
                              z3="-0.012249"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.701177"
                              y3="0.831443"
                              z3="1.968522"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.240515"
                              y3="0.728982"
                              z3="1.915151"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.805468"
                              y3="-0.931427"
                              z3="0.399259"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.829515"
                              y3="0.10883"
                              z3="-1.02181"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.830245"
                              y3="0.81683"
                              z3="0.602231"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.206205"
                              y3="-2.072495"
                              z3="-0.259363"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.177469"
                              y3="2.052793"
                              z3="0.274899"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.207841"
                              y3="2.591659"
                              z3="-0.492332"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.188759"
                              y3="2.163705"
                              z3="0.266426"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.171905"
                              y3="2.405711"
                              z3="1.157999"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.218899"
                              y3="-2.169853"
                              z3="-0.247949"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.173907"
                              y3="-2.613392"
                              z3="0.508892"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.135936"
                              y3="-2.430352"
                              z3="-1.143168"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.005324"
                              y3="-0.011441"
                              z3="0.00684"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.036312"
                              y3="-0.37293"
                              z3="2.31608"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.037932"
                              y3="0.369948"
                              z3="-2.300178"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.902314"
                              y3="-0.000252"
                              z3="0.006209"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.124577"
                              y3="-0.023142"
                              z3="0.00608"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.822138"
                              y3="-0.438584"
                              z3="-1.060406"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.201336"
                              y3="-0.436769"
                              z3="-1.10231"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.936678"
                              y3="0.01577"
                              z3="-0.013707"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.204236"
                              y3="0.453008"
                              z3="1.083505"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.825404"
                              y3="0.417609"
                              z3="1.06072"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.234716"
                              y3="-0.754085"
                              z3="-1.911622"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.69598"
                              y3="-0.787117"
                              z3="-1.999915"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.43024"
                              y3="0.010679"
                              z3="-0.0130"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.701661"
                              y3="0.82816"
                              z3="1.969548"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.241025"
                              y3="0.725015"
                              z3="1.917178"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.805851"
                              y3="-0.929846"
                              z3="0.399658"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.829016"
                              y3="0.108652"
                              z3="-1.022749"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.829846"
                              y3="0.818583"
                              z3="0.600406"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.20667"
                              y3="-2.072112"
                              z3="-0.258669"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.176835"
                              y3="2.053614"
                              z3="0.274039"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.206438"
                              y3="2.588954"
                              z3="-0.496711"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.188105"
                              y3="2.1648"
                              z3="0.267224"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.174386"
                              y3="2.410032"
                              z3="1.154947"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.219382"
                              y3="-2.169646"
                              z3="-0.252557"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.169515"
                              y3="-2.610303"
                              z3="0.513479"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.140755"
                              y3="-2.433476"
                              z3="-1.13896"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.005061"
                              y3="-0.010846"
                              z3="0.007004"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.035749"
                              y3="-0.375282"
                              z3="2.316295"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.038296"
                              y3="0.372009"
                              z3="-2.300093"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.902592"
                              y3="-0.002069"
                              z3="0.006812"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.124266"
                              y3="-0.022848"
                              z3="0.006662"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.821768"
                              y3="-0.437139"
                              z3="-1.060386"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.200946"
                              y3="-0.435467"
                              z3="-1.102651"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.936717"
                              y3="0.015493"
                              z3="-0.013699"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.204524"
                              y3="0.450798"
                              z3="1.084464"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.825751"
                              y3="0.415749"
                              z3="1.061868"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.234476"
                              y3="-0.751624"
                              z3="-1.912067"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.695365"
                              y3="-0.784555"
                              z3="-2.000865"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.430269"
                              y3="0.010993"
                              z3="-0.013458"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.702218"
                              y3="0.824325"
                              z3="1.971041"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.241596"
                              y3="0.721952"
                              z3="1.91893"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.806327"
                              y3="-0.928736"
                              z3="0.400605"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.828805"
                              y3="0.107709"
                              z3="-1.023405"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.829679"
                              y3="0.81993"
                              z3="0.598724"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.206745"
                              y3="-2.071695"
                              z3="-0.258396"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.176781"
                              y3="2.054364"
                              z3="0.273218"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.201944"
                              y3="2.585905"
                              z3="-0.502426"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.188097"
                              y3="2.165299"
                              z3="0.271228"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.179022"
                              y3="2.414378"
                              z3="1.150742"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.219489"
                              y3="-2.168984"
                              z3="-0.258772"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.164141"
                              y3="-2.607269"
                              z3="0.518226"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.146844"
                              y3="-2.437269"
                              z3="-1.134472"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.004922"
                              y3="-0.010427"
                              z3="0.006877"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.035551"
                              y3="-0.377954"
                              z3="2.316176"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.037373"
                              y3="0.373204"
                              z3="-2.300342"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.902693"
                              y3="-0.00249"
                              z3="0.00791"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.124131"
                              y3="-0.022299"
                              z3="0.0070"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.821587"
                              y3="-0.435234"
                              z3="-1.060643"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.200743"
                              y3="-0.433867"
                              z3="-1.103047"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.936844"
                              y3="0.015261"
                              z3="-0.013549"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.204723"
                              y3="0.448888"
                              z3="1.085447"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.826007"
                              y3="0.414386"
                              z3="1.062795"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.234479"
                              y3="-0.748329"
                              z3="-1.913008"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.694965"
                              y3="-0.781642"
                              z3="-2.001896"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.430359"
                              y3="0.011087"
                              z3="-0.013522"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.702494"
                              y3="0.820729"
                              z3="1.972692"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.241878"
                              y3="0.719642"
                              z3="1.920232"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.806722"
                              y3="-0.927501"
                              z3="0.40288"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.828807"
                              y3="0.105577"
                              z3="-1.023707"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.829548"
                              y3="0.821602"
                              z3="0.596744"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.206862"
                              y3="-2.071568"
                              z3="-0.258576"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.176628"
                              y3="2.054666"
                              z3="0.272657"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.194567"
                              y3="2.58193"
                              z3="-0.50957"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.187959"
                              y3="2.165185"
                              z3="0.279448"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.187363"
                              y3="2.418718"
                              z3="1.145044"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.219655"
                              y3="-2.167945"
                              z3="-0.26683"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.156918"
                              y3="-2.604282"
                              z3="0.523482"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.153876"
                              y3="-2.442216"
                              z3="-1.129563"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.004963"
                              y3="-0.010437"
                              z3="0.006511"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.035797"
                              y3="-0.380587"
                              z3="2.315681"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.035842"
                              y3="0.374166"
                              z3="-2.300611"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.902565"
                              y3="-0.00153"
                              z3="0.008776"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.12417"
                              y3="-0.021758"
                              z3="0.006909"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.821598"
                              y3="-0.433368"
                              z3="-1.061238"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.200757"
                              y3="-0.432217"
                              z3="-1.103514"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.936911"
                              y3="0.015283"
                              z3="-0.013368"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.204673"
                              y3="0.44777"
                              z3="1.086138"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.825986"
                              y3="0.413668"
                              z3="1.063257"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.234625"
                              y3="-0.745124"
                              z3="-1.91424"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.694916"
                              y3="-0.778889"
                              z3="-2.002845"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.430389"
                              y3="0.010985"
                              z3="-0.013158"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.70231"
                              y3="0.818303"
                              z3="1.97401"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.241692"
                              y3="0.718136"
                              z3="1.920876"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.806748"
                              y3="-0.926188"
                              z3="0.406451"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.828979"
                              y3="0.102251"
                              z3="-1.023582"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.829433"
                              y3="0.823518"
                              z3="0.594551"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.206992"
                              y3="-2.071833"
                              z3="-0.259062"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.176305"
                              y3="2.054361"
                              z3="0.272552"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.185731"
                              y3="2.577761"
                              z3="-0.516614"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.187522"
                              y3="2.164472"
                              z3="0.290492"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.198022"
                              y3="2.422325"
                              z3="1.138818"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.219827"
                              y3="-2.166848"
                              z3="-0.274994"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.149286"
                              y3="-2.601763"
                              z3="0.528439"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.160443"
                              y3="-2.44734"
                              z3="-1.125106"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.005115"
                              y3="-0.010686"
                              z3="0.006202"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.036117"
                              y3="-0.381767"
                              z3="2.315172"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.035012"
                              y3="0.374955"
                              z3="-2.300594"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.902342"
                              y3="-0.000346"
                              z3="0.008682"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.124294"
                              y3="-0.021531"
                              z3="0.006551"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.821697"
                              y3="-0.432547"
                              z3="-1.06178"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.200889"
                              y3="-0.431425"
                              z3="-1.103823"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.936858"
                              y3="0.015453"
                              z3="-0.01331"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.20448"
                              y3="0.447749"
                              z3="1.086221"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.825777"
                              y3="0.413697"
                              z3="1.063164"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.234687"
                              y3="-0.743747"
                              z3="-1.914974"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.695114"
                              y3="-0.777735"
                              z3="-2.003264"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.430332"
                              y3="0.010709"
                              z3="-0.012723"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.701948"
                              y3="0.81795"
                              z3="1.974332"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.241321"
                              y3="0.717788"
                              z3="1.920805"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.806402"
                              y3="-0.925369"
                              z3="0.409577"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.829162"
                              y3="0.099122"
                              z3="-1.023305"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.829423"
                              y3="0.824834"
                              z3="0.592845"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.206861"
                              y3="-2.072169"
                              z3="-0.259535"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.176253"
                              y3="2.053824"
                              z3="0.272961"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.179941"
                              y3="2.575672"
                              z3="-0.519954"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.187323"
                              y3="2.163644"
                              z3="0.2982"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.204801"
                              y3="2.423826"
                              z3="1.135389"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.219719"
                              y3="-2.166295"
                              z3="-0.279341"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.145366"
                              y3="-2.600618"
                              z3="0.530822"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.163826"
                              y3="-2.449867"
                              z3="-1.12319"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.005222"
                              y3="-0.010814"
                              z3="0.00609"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.036217"
                              y3="-0.381994"
                              z3="2.314846"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.034966"
                              y3="0.375553"
                              z3="-2.30039"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.902211"
                              y3="0.000211"
                              z3="0.008122"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.124376"
                              y3="-0.021554"
                              z3="0.006254"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.821763"
                              y3="-0.432448"
                              z3="-1.062096"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.200987"
                              y3="-0.431276"
                              z3="-1.103988"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.936773"
                              y3="0.01554"
                              z3="-0.013351"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.204343"
                              y3="0.447913"
                              z3="1.086084"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.825616"
                              y3="0.413768"
                              z3="1.06297"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.234629"
                              y3="-0.743559"
                              z3="-1.915227"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.695298"
                              y3="-0.777563"
                              z3="-2.003386"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.430264"
                              y3="0.010477"
                              z3="-0.012513"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.70174"
                              y3="0.818194"
                              z3="1.974204"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.241112"
                              y3="0.717682"
                              z3="1.920634"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.806081"
                              y3="-0.924875"
                              z3="0.411596"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.829254"
                              y3="0.09692"
                              z3="-1.023196"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.829451"
                              y3="0.82565"
                              z3="0.591593"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.206566"
                              y3="-2.07229"
                              z3="-0.259718"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.176484"
                              y3="2.053536"
                              z3="0.273383"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.177545"
                              y3="2.575322"
                              z3="-0.520585"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.187489"
                              y3="2.163182"
                              z3="0.301337"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.207061"
                              y3="2.424209"
                              z3="1.134425"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.21943"
                              y3="-2.166175"
                              z3="-0.280609"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.144526"
                              y3="-2.600216"
                              z3="0.531487"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.165014"
                              y3="-2.450272"
                              z3="-1.122839"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.005102"
                              y3="-0.034436"
                              z3="0.004845"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.018321"
                              y3="-0.150361"
                              z3="2.354876"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.054594"
                              y3="0.381063"
                              z3="-2.296501"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.902233"
                              y3="-0.00413"
                              z3="-0.006069"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.124129"
                              y3="-0.070188"
                              z3="0.018735"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.823991"
                              y3="-0.42056"
                              z3="-1.071478"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.203063"
                              y3="-0.399641"
                              z3="-1.118103"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.936701"
                              y3="0.017085"
                              z3="-0.013888"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.202044"
                              y3="0.4049"
                              z3="1.101384"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.823695"
                              y3="0.353155"
                              z3="1.081695"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.238395"
                              y3="-0.701885"
                              z3="-1.93653"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.698809"
                              y3="-0.703495"
                              z3="-2.033049"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.430262"
                              y3="0.031714"
                              z3="-0.018154"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.697308"
                              y3="0.756849"
                              z3="1.998342"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.238028"
                              y3="0.628763"
                              z3="1.948598"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.819829"
                              y3="-0.913104"
                              z3="0.372894"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.824773"
                              y3="0.157807"
                              z3="-1.027214"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.82068"
                              y3="0.831606"
                              z3="0.612364"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.225789"
                              y3="-2.095796"
                              z3="-0.246649"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.157621"
                              y3="2.033785"
                              z3="0.255145"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.2057"
                              y3="2.545905"
                              z3="-0.541032"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.167689"
                              y3="2.153627"
                              z3="0.276974"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.225092"
                              y3="2.407363"
                              z3="1.115307"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.23945"
                              y3="-2.179376"
                              z3="-0.275197"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.113294"
                              y3="-2.621183"
                              z3="0.551579"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.149033"
                              y3="-2.484346"
                              z3="-1.103746"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="0.002876"
                              y3="-0.020873"
                              z3="0.006527"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.002696"
                              y3="-0.161734"
                              z3="2.353393"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.047944"
                              y3="0.334609"
                              z3="-2.304951"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.904524"
                              y3="-0.01189"
                              z3="-0.011487"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.125492"
                              y3="-0.04966"
                              z3="0.019462"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.822633"
                              y3="-0.386296"
                              z3="-1.076242"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.201557"
                              y3="-0.370718"
                              z3="-1.125611"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.94049"
                              y3="0.015391"
                              z3="-0.014369"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.210342"
                              y3="0.377522"
                              z3="1.111377"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.831551"
                              y3="0.334325"
                              z3="1.093969"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.234726"
                              y3="-0.652062"
                              z3="-1.943795"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.692968"
                              y3="-0.657603"
                              z3="-2.047242"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.434063"
                              y3="0.019408"
                              z3="-0.02067"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.709473"
                              y3="0.700927"
                              z3="2.01666"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.250284"
                              y3="0.588286"
                              z3="1.969484"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.817425"
                              y3="-0.937386"
                              z3="0.344947"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.827748"
                              y3="0.1686"
                              z3="-1.026137"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.831216"
                              y3="0.799466"
                              z3="0.629446"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.210719"
                              y3="-2.088469"
                              z3="-0.220753"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.176856"
                              y3="2.047854"
                              z3="0.229485"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.182368"
                              y3="2.554066"
                              z3="-0.57234"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.187746"
                              y3="2.159191"
                              z3="0.250112"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.202081"
                              y3="2.431128"
                              z3="1.087282"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.223449"
                              y3="-2.181092"
                              z3="-0.254606"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.128494"
                              y3="-2.604886"
                              z3="0.582437"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.172318"
                              y3="-2.48298"
                              z3="-1.07125"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.001113"
                              y3="-0.001709"
                              z3="0.005545"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.008765"
                              y3="-0.188483"
                              z3="2.343346"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.00143"
                              y3="0.260797"
                              z3="-2.318904"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.908083"
                              y3="-0.014827"
                              z3="0.004512"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.128624"
                              y3="-0.020847"
                              z3="0.010295"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.827076"
                              y3="-0.331976"
                              z3="-1.092545"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.20639"
                              y3="-0.327058"
                              z3="-1.137754"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.947431"
                              y3="0.011018"
                              z3="-0.012644"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.217377"
                              y3="0.332118"
                              z3="1.124665"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.838492"
                              y3="0.304372"
                              z3="1.102507"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.240315"
                              y3="-0.570958"
                              z3="-1.968037"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.696548"
                              y3="-0.586247"
                              z3="-2.067953"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.440936"
                              y3="0.004056"
                              z3="-0.015824"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.716574"
                              y3="0.610784"
                              z3="2.044683"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.257499"
                              y3="0.528919"
                              z3="1.986637"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.816366"
                              y3="-0.969727"
                              z3="0.310231"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.837918"
                              y3="0.191871"
                              z3="-1.01323"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.842717"
                              y3="0.753053"
                              z3="0.666983"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.194112"
                              y3="-2.077928"
                              z3="-0.178726"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.200236"
                              y3="2.067123"
                              z3="0.187223"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.146413"
                              y3="2.563936"
                              z3="-0.625333"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.212019"
                              y3="2.168677"
                              z3="0.216688"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.183285"
                              y3="2.463329"
                              z3="1.036868"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.20563"
                              y3="-2.182169"
                              z3="-0.210256"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.152346"
                              y3="-2.581309"
                              z3="0.629842"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.192279"
                              y3="-2.481696"
                              z3="-1.023689"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.001981"
                              y3="-0.001374"
                              z3="0.005574"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.014286"
                              y3="-0.206292"
                              z3="2.339017"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.007421"
                              y3="0.238022"
                              z3="-2.321016"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.908682"
                              y3="-0.006698"
                              z3="0.005484"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.130045"
                              y3="-0.018318"
                              z3="0.009413"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.828913"
                              y3="-0.319957"
                              z3="-1.095912"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.208153"
                              y3="-0.31669"
                              z3="-1.140131"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.949173"
                              y3="0.009951"
                              z3="-0.011553"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.218404"
                              y3="0.323444"
                              z3="1.12785"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.839443"
                              y3="0.299767"
                              z3="1.104063"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.241748"
                              y3="-0.548107"
                              z3="-1.974733"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.69817"
                              y3="-0.566778"
                              z3="-2.073183"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.44261"
                              y3="0.003229"
                              z3="-0.014888"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.716939"
                              y3="0.594154"
                              z3="2.050678"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.257965"
                              y3="0.522538"
                              z3="1.988299"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.818371"
                              y3="-0.974118"
                              z3="0.300489"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.839447"
                              y3="0.201864"
                              z3="-1.010463"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.844342"
                              y3="0.744978"
                              z3="0.675899"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.196409"
                              y3="-2.078462"
                              z3="-0.167692"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.19921"
                              y3="2.068447"
                              z3="0.177704"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.147169"
                              y3="2.563365"
                              z3="-0.63598"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.210806"
                              y3="2.17173"
                              z3="0.208954"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.186954"
                              y3="2.466068"
                              z3="1.025488"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.207977"
                              y3="-2.181938"
                              z3="-0.198572"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.149778"
                              y3="-2.579582"
                              z3="0.642486"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.189208"
                              y3="-2.484121"
                              z3="-1.012147"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.001999"
                              y3="-0.004277"
                              z3="0.005334"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.010362"
                              y3="-0.21668"
                              z3="2.336164"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.013412"
                              y3="0.228936"
                              z3="-2.321639"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.908447"
                              y3="-0.000496"
                              z3="0.008352"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.130808"
                              y3="-0.017986"
                              z3="0.006712"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.830436"
                              y3="-0.314683"
                              z3="-1.099376"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.209673"
                              y3="-0.311132"
                              z3="-1.141934"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.949306"
                              y3="0.011422"
                              z3="-0.011128"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.217109"
                              y3="0.323287"
                              z3="1.128126"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.838147"
                              y3="0.299877"
                              z3="1.102467"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.243428"
                              y3="-0.538623"
                              z3="-1.979622"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.700607"
                              y3="-0.557938"
                              z3="-2.075471"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.442671"
                              y3="0.003062"
                              z3="-0.012688"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.714311"
                              y3="0.591751"
                              z3="2.052345"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.255395"
                              y3="0.521885"
                              z3="1.986113"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.817218"
                              y3="-0.976479"
                              z3="0.297617"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.840702"
                              y3="0.206628"
                              z3="-1.006862"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.844359"
                              y3="0.740729"
                              z3="0.682493"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.19987"
                              y3="-2.080768"
                              z3="-0.162851"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.195621"
                              y3="2.066914"
                              z3="0.174344"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.151333"
                              y3="2.561907"
                              z3="-0.639096"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.206927"
                              y3="2.172567"
                              z3="0.20666"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.192723"
                              y3="2.464899"
                              z3="1.021009"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.211692"
                              y3="-2.18269"
                              z3="-0.190295"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.147957"
                              y3="-2.58071"
                              z3="0.647288"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.182209"
                              y3="-2.48628"
                              z3="-1.008934"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.001929"
                              y3="-0.007658"
                              z3="0.00547"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.008582"
                              y3="-0.222244"
                              z3="2.33507"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.013116"
                              y3="0.228474"
                              z3="-2.32112"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.908206"
                              y3="0.002682"
                              z3="0.008133"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.131018"
                              y3="-0.020166"
                              z3="0.005661"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.831095"
                              y3="-0.315235"
                              z3="-1.100486"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.21034"
                              y3="-0.310244"
                              z3="-1.142357"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.948942"
                              y3="0.013376"
                              z3="-0.011153"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.215999"
                              y3="0.326558"
                              z3="1.127302"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.836979"
                              y3="0.301164"
                              z3="1.101153"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.244032"
                              y3="-0.539621"
                              z3="-1.9806"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.701967"
                              y3="-0.557009"
                              z3="-2.075556"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.442312"
                              y3="0.00451"
                              z3="-0.011831"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.71251"
                              y3="0.59715"
                              z3="2.051269"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.253685"
                              y3="0.523789"
                              z3="1.984233"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.816387"
                              y3="-0.975863"
                              z3="0.296435"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.840845"
                              y3="0.209924"
                              z3="-1.005461"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.843931"
                              y3="0.740612"
                              z3="0.685047"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.203975"
                              y3="-2.08289"
                              z3="-0.162132"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.191233"
                              y3="2.064887"
                              z3="0.174881"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.158237"
                              y3="2.560773"
                              z3="-0.636983"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.202322"
                              y3="2.172912"
                              z3="0.205636"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.196836"
                              y3="2.462382"
                              z3="1.021962"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.216035"
                              y3="-2.183155"
                              z3="-0.186959"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.145098"
                              y3="-2.582719"
                              z3="0.647505"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.175243"
                              y3="-2.48727"
                              z3="-1.009991"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.002023"
                              y3="-0.009475"
                              z3="0.005668"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.007832"
                              y3="-0.224213"
                              z3="2.334756"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.01212"
                              y3="0.229805"
                              z3="-2.320653"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.908239"
                              y3="0.002901"
                              z3="0.007673"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.130976"
                              y3="-0.022032"
                              z3="0.005162"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.831429"
                              y3="-0.316909"
                              z3="-1.100789"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.210689"
                              y3="-0.310452"
                              z3="-1.142427"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.948687"
                              y3="0.014751"
                              z3="-0.011298"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.215386"
                              y3="0.328297"
                              z3="1.126713"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.836335"
                              y3="0.301048"
                              z3="1.100511"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.244427"
                              y3="-0.542825"
                              z3="-1.980469"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.702784"
                              y3="-0.557528"
                              z3="-2.075272"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.442097"
                              y3="0.006245"
                              z3="-0.011633"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.71159"
                              y3="0.6005"
                              z3="2.050364"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.252892"
                              y3="0.52326"
                              z3="1.983575"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.816217"
                              y3="-0.974811"
                              z3="0.29432"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.84077"
                              y3="0.213925"
                              z3="-1.004736"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.843533"
                              y3="0.740771"
                              z3="0.686993"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.206826"
                              y3="-2.083724"
                              z3="-0.161877"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.188346"
                              y3="2.064094"
                              z3="0.175317"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.1636"
                              y3="2.560513"
                              z3="-0.635187"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.199344"
                              y3="2.173502"
                              z3="0.203681"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.198176"
                              y3="2.461385"
                              z3="1.023244"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.2190"
                              y3="-2.18326"
                              z3="-0.184915"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.143502"
                              y3="-2.583393"
                              z3="0.647269"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.170703"
                              y3="-2.487251"
                              z3="-1.010861"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.002246"
                              y3="-0.010483"
                              z3="0.005959"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.008281"
                              y3="-0.225284"
                              z3="2.334718"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.010776"
                              y3="0.231029"
                              z3="-2.320272"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.908453"
                              y3="0.001815"
                              z3="0.006971"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.130875"
                              y3="-0.023772"
                              z3="0.005142"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.831627"
                              y3="-0.318767"
                              z3="-1.10062"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.210873"
                              y3="-0.310985"
                              z3="-1.142316"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.948579"
                              y3="0.015652"
                              z3="-0.011423"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.215123"
                              y3="0.328872"
                              z3="1.126454"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.836061"
                              y3="0.300085"
                              z3="1.100401"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.244691"
                              y3="-0.546166"
                              z3="-1.979904"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.703239"
                              y3="-0.558213"
                              z3="-2.074959"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.442029"
                              y3="0.008237"
                              z3="-0.011886"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.711228"
                              y3="0.602082"
                              z3="2.049856"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.252671"
                              y3="0.521595"
                              z3="1.983666"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.816676"
                              y3="-0.973754"
                              z3="0.290347"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.8405"
                              y3="0.219688"
                              z3="-1.004274"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.843167"
                              y3="0.740396"
                              z3="0.689362"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.209273"
                              y3="-2.083904"
                              z3="-0.161354"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.186018"
                              y3="2.064016"
                              z3="0.175236"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.168646"
                              y3="2.560609"
                              z3="-0.633983"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.196982"
                              y3="2.174456"
                              z3="0.200511"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.198108"
                              y3="2.461255"
                              z3="1.024301"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.2215"
                              y3="-2.183131"
                              z3="-0.183162"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.142212"
                              y3="-2.58336"
                              z3="0.647392"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.167284"
                              y3="-2.486847"
                              z3="-1.011034"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.00245"
                              y3="-0.01083"
                              z3="0.006152"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.008984"
                              y3="-0.226226"
                              z3="2.334699"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.010243"
                              y3="0.230679"
                              z3="-2.320227"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.908657"
                              y3="0.001103"
                              z3="0.006802"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.13083"
                              y3="-0.024879"
                              z3="0.005316"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.831768"
                              y3="-0.319794"
                              z3="-1.100383"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.210983"
                              y3="-0.311232"
                              z3="-1.142192"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.948617"
                              y3="0.015988"
                              z3="-0.011399"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.215071"
                              y3="0.328372"
                              z3="1.126606"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.836025"
                              y3="0.298823"
                              z3="1.100625"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.244949"
                              y3="-0.547673"
                              z3="-1.979617"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.703446"
                              y3="-0.558162"
                              z3="-2.074858"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.442076"
                              y3="0.009951"
                              z3="-0.012188"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.711122"
                              y3="0.601668"
                              z3="2.050009"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.252646"
                              y3="0.519799"
                              z3="1.984042"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.817554"
                              y3="-0.973025"
                              z3="0.285795"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.840179"
                              y3="0.225816"
                              z3="-1.003778"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.842784"
                              y3="0.739483"
                              z3="0.69201"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.21111"
                              y3="-2.083812"
                              z3="-0.160519"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.184299"
                              y3="2.064269"
                              z3="0.174492"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.172197"
                              y3="2.560527"
                              z3="-0.634112"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.195233"
                              y3="2.175488"
                              z3="0.197654"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.198162"
                              y3="2.461498"
                              z3="1.024315"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.223364"
                              y3="-2.182782"
                              z3="-0.181782"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.140942"
                              y3="-2.583157"
                              z3="0.648044"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.165051"
                              y3="-2.486773"
                              z3="-1.010374"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.002619"
                              y3="-0.036622"
                              z3="0.005487"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.020639"
                              y3="0.005644"
                              z3="2.357836"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="0.003242"
                              y3="0.234713"
                              z3="-2.317842"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.908686"
                              y3="-0.001953"
                              z3="-0.002525"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.130502"
                              y3="-0.075388"
                              z3="0.014427"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.833602"
                              y3="-0.307183"
                              z3="-1.106955"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.212589"
                              y3="-0.277405"
                              z3="-1.152065"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.948511"
                              y3="0.019068"
                              z3="-0.011481"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.213146"
                              y3="0.284937"
                              z3="1.137901"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.834454"
                              y3="0.236413"
                              z3="1.114276"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.248115"
                              y3="-0.504704"
                              z3="-1.994946"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.706085"
                              y3="-0.480076"
                              z3="-2.095904"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.442054"
                              y3="0.034328"
                              z3="-0.016149"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.707379"
                              y3="0.539427"
                              z3="2.067846"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.250164"
                              y3="0.427908"
                              z3="2.004466"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.832264"
                              y3="-0.953435"
                              z3="0.24748"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.834643"
                              y3="0.289585"
                              z3="-1.001376"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.834104"
                              y3="0.745617"
                              z3="0.711874"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.235241"
                              y3="-2.108386"
                              z3="-0.146329"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.160464"
                              y3="2.041929"
                              z3="0.157199"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.204289"
                              y3="2.527709"
                              z3="-0.654195"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.170154"
                              y3="2.165265"
                              z3="0.176502"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.224168"
                              y3="2.441231"
                              z3="1.005077"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.248559"
                              y3="-2.19533"
                              z3="-0.172926"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.105921"
                              y3="-2.605686"
                              z3="0.668237"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.14119"
                              y3="-2.522483"
                              z3="-0.990785"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.004635"
                              y3="-0.022064"
                              z3="0.007238"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.03711"
                              y3="-0.009264"
                              z3="2.358975"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.005102"
                              y3="0.184488"
                              z3="-2.322796"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.910845"
                              y3="-0.009946"
                              z3="-0.003951"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.131845"
                              y3="-0.052379"
                              z3="0.014262"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.832919"
                              y3="-0.267262"
                              z3="-1.110938"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.211842"
                              y3="-0.244549"
                              z3="-1.157351"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.951937"
                              y3="0.017641"
                              z3="-0.011485"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.220033"
                              y3="0.253174"
                              z3="1.145665"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.841027"
                              y3="0.211868"
                              z3="1.123755"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.245957"
                              y3="-0.446335"
                              z3="-2.001067"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.702011"
                              y3="-0.428462"
                              z3="-2.105675"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.445452"
                              y3="0.021657"
                              z3="-0.017508"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.717201"
                              y3="0.475277"
                              z3="2.082114"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.260153"
                              y3="0.377925"
                              z3="2.020458"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.828293"
                              y3="-0.975449"
                              z3="0.217838"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.838767"
                              y3="0.301024"
                              z3="-0.995074"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.843735"
                              y3="0.708887"
                              z3="0.729357"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.219594"
                              y3="-2.098969"
                              z3="-0.117869"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.179823"
                              y3="2.056313"
                              z3="0.126838"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.180925"
                              y3="2.533775"
                              z3="-0.691491"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.190306"
                              y3="2.171382"
                              z3="0.144453"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.200904"
                              y3="2.467487"
                              z3="0.970938"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.232013"
                              y3="-2.195049"
                              z3="-0.147938"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.122506"
                              y3="-2.586086"
                              z3="0.701771"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.163981"
                              y3="-2.519963"
                              z3="-0.95539"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.007867"
                              y3="-0.002169"
                              z3="0.006728"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.036637"
                              y3="-0.051091"
                              z3="2.353845"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.049353"
                              y3="0.088692"
                              z3="-2.330512"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.913515"
                              y3="-0.009416"
                              z3="0.014883"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.135078"
                              y3="-0.021026"
                              z3="0.004242"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.838352"
                              y3="-0.201971"
                              z3="-1.125413"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.217699"
                              y3="-0.190391"
                              z3="-1.166671"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.958016"
                              y3="0.013609"
                              z3="-0.009434"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.224637"
                              y3="0.197986"
                              z3="1.155146"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.845613"
                              y3="0.17295"
                              z3="1.127616"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.25356"
                              y3="-0.344874"
                              z3="-2.022995"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.708129"
                              y3="-0.338253"
                              z3="-2.12089"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.451366"
                              y3="0.007641"
                              z3="-0.011425"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.720491"
                              y3="0.367087"
                              z3="2.103297"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.263383"
                              y3="0.303451"
                              z3="2.029733"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.8264"
                              y3="-1.001916"
                              z3="0.177611"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.84952"
                              y3="0.329876"
                              z3="-0.973419"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.852436"
                              y3="0.655565"
                              z3="0.768176"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.205377"
                              y3="-2.085177"
                              z3="-0.06869"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.200305"
                              y3="2.075689"
                              z3="0.075598"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.150547"
                              y3="2.538409"
                              z3="-0.754712"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.211524"
                              y3="2.183613"
                              z3="0.099095"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.18378"
                              y3="2.503115"
                              z3="0.909937"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.216969"
                              y3="-2.190014"
                              z3="-0.092858"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.14455"
                              y3="-2.557571"
                              z3="0.756479"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.178051"
                              y3="-2.518693"
                              z3="-0.900236"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.007931"
                              y3="-0.004048"
                              z3="0.006872"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.043707"
                              y3="-0.065555"
                              z3="2.351933"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.0452"
                              y3="0.075826"
                              z3="-2.33104"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.913396"
                              y3="-0.003058"
                              z3="0.009367"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.135868"
                              y3="-0.020001"
                              z3="0.005678"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.838405"
                              y3="-0.194047"
                              z3="-1.125479"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.217632"
                              y3="-0.18412"
                              z3="-1.167324"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.958486"
                              y3="0.013199"
                              z3="-0.009206"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.225445"
                              y3="0.194797"
                              z3="1.156592"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.846225"
                              y3="0.172649"
                              z3="1.129394"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.252127"
                              y3="-0.331079"
                              z3="-2.023782"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.707407"
                              y3="-0.327258"
                              z3="-2.122893"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.45181"
                              y3="0.007416"
                              z3="-0.012408"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.721667"
                              y3="0.360307"
                              z3="2.105254"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.264282"
                              y3="0.303835"
                              z3="2.031474"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.827259"
                              y3="-1.002981"
                              z3="0.172427"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.849179"
                              y3="0.33359"
                              z3="-0.973634"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.853339"
                              y3="0.652471"
                              z3="0.769418"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.208471"
                              y3="-2.0866"
                              z3="-0.062702"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.197661"
                              y3="2.074622"
                              z3="0.071346"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.156093"
                              y3="2.536672"
                              z3="-0.758003"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.208727"
                              y3="2.184677"
                              z3="0.092923"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.186083"
                              y3="2.502399"
                              z3="0.905587"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.220294"
                              y3="-2.189418"
                              z3="-0.084355"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.142076"
                              y3="-2.558199"
                              z3="0.762841"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.172066"
                              y3="-2.520976"
                              z3="-0.895149"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.007744"
                              y3="-0.00765"
                              z3="0.00598"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.040178"
                              y3="-0.076249"
                              z3="2.348836"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.047706"
                              y3="0.070474"
                              z3="-2.33253"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.91296"
                              y3="0.002063"
                              z3="0.009792"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.13651"
                              y3="-0.019442"
                              z3="0.003456"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.839547"
                              y3="-0.188639"
                              z3="-1.128104"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.218826"
                              y3="-0.178884"
                              z3="-1.16863"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.958458"
                              y3="0.014538"
                              z3="-0.008969"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.22432"
                              y3="0.195593"
                              z3="1.156576"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.845071"
                              y3="0.174216"
                              z3="1.12795"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.25315"
                              y3="-0.322966"
                              z3="-2.026895"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.709401"
                              y3="-0.319515"
                              z3="-2.124258"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.451765"
                              y3="0.006879"
                              z3="-0.010736"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.719606"
                              y3="0.35948"
                              z3="2.106028"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.262048"
                              y3="0.305506"
                              z3="2.029358"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.82608"
                              y3="-1.004275"
                              z3="0.172914"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.850289"
                              y3="0.334172"
                              z3="-0.971174"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.853216"
                              y3="0.650413"
                              z3="0.772423"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.212053"
                              y3="-2.089148"
                              z3="-0.058677"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.194281"
                              y3="2.072204"
                              z3="0.069251"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.16114"
                              y3="2.535061"
                              z3="-0.758996"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.205109"
                              y3="2.184329"
                              z3="0.090495"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.190425"
                              y3="2.500016"
                              z3="0.903059"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.224237"
                              y3="-2.189815"
                              z3="-0.072829"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.143127"
                              y3="-2.55999"
                              z3="0.76526"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.16135"
                              y3="-2.523249"
                              z3="-0.89445"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.007712"
                              y3="-0.010236"
                              z3="0.005617"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.03929"
                              y3="-0.080023"
                              z3="2.347271"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.047242"
                              y3="0.072223"
                              z3="-2.333223"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.912823"
                              y3="0.003345"
                              z3="0.009041"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.136719"
                              y3="-0.020864"
                              z3="0.002729"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.840001"
                              y3="-0.189066"
                              z3="-1.128799"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.219318"
                              y3="-0.177895"
                              z3="-1.168966"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.95836"
                              y3="0.01609"
                              z3="-0.009061"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.223886"
                              y3="0.197792"
                              z3="1.156119"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.844625"
                              y3="0.174994"
                              z3="1.127218"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.253493"
                              y3="-0.323954"
                              z3="-2.02735"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.71029"
                              y3="-0.31814"
                              z3="-2.124425"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.451694"
                              y3="0.007811"
                              z3="-0.010229"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.718881"
                              y3="0.363016"
                              z3="2.105484"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.261386"
                              y3="0.306402"
                              z3="2.028412"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.825618"
                              y3="-1.003268"
                              z3="0.174451"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.850626"
                              y3="0.334099"
                              z3="-0.970832"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.853102"
                              y3="0.651944"
                              z3="0.772476"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.215212"
                              y3="-2.090721"
                              z3="-0.057937"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.19141"
                              y3="2.070563"
                              z3="0.069763"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.166604"
                              y3="2.534567"
                              z3="-0.756763"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.20212"
                              y3="2.184011"
                              z3="0.088748"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.192056"
                              y3="2.497954"
                              z3="0.904434"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.227608"
                              y3="-2.18995"
                              z3="-0.067594"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.142973"
                              y3="-2.561588"
                              z3="0.764602"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.153847"
                              y3="-2.523985"
                              z3="-0.896057"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.007819"
                              y3="-0.011479"
                              z3="0.005523"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.039081"
                              y3="-0.081623"
                              z3="2.346339"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.04699"
                              y3="0.074243"
                              z3="-2.333617"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.912909"
                              y3="0.002609"
                              z3="0.008746"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.136819"
                              y3="-0.022182"
                              z3="0.002384"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.840315"
                              y3="-0.190196"
                              z3="-1.129046"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.219652"
                              y3="-0.177649"
                              z3="-1.169094"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.958399"
                              y3="0.017201"
                              z3="-0.009194"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.223794"
                              y3="0.19856"
                              z3="1.155823"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.844551"
                              y3="0.174284"
                              z3="1.126883"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.253804"
                              y3="-0.325986"
                              z3="-2.027379"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.71087"
                              y3="-0.317641"
                              z3="-2.124429"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.451763"
                              y3="0.009141"
                              z3="-0.010094"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.718684"
                              y3="0.364562"
                              z3="2.1051"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.261324"
                              y3="0.304877"
                              z3="2.028193"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.825714"
                              y3="-1.001759"
                              z3="0.175265"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.850818"
                              y3="0.33484"
                              z3="-0.970826"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.853023"
                              y3="0.653776"
                              z3="0.772275"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.21753"
                              y3="-2.091204"
                              z3="-0.057339"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.189517"
                              y3="2.070051"
                              z3="0.069906"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.171168"
                              y3="2.534854"
                              z3="-0.755036"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.200193"
                              y3="2.184168"
                              z3="0.085882"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.191624"
                              y3="2.497242"
                              z3="0.905796"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.23003"
                              y3="-2.189686"
                              z3="-0.063999"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.143024"
                              y3="-2.562099"
                              z3="0.764078"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.14878"
                              y3="-2.523782"
                              z3="-0.897008"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.007947"
                              y3="-0.012003"
                              z3="0.005661"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.039498"
                              y3="-0.082773"
                              z3="2.345919"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.046484"
                              y3="0.075343"
                              z3="-2.333747"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.913055"
                              y3="0.001545"
                              z3="0.008545"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.136878"
                              y3="-0.023496"
                              z3="0.002479"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.840458"
                              y3="-0.191439"
                              z3="-1.128923"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.219783"
                              y3="-0.177873"
                              z3="-1.169068"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.958493"
                              y3="0.017761"
                              z3="-0.009294"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.223892"
                              y3="0.198264"
                              z3="1.155794"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.844678"
                              y3="0.172861"
                              z3="1.12696"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.253943"
                              y3="-0.327847"
                              z3="-2.027142"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.711067"
                              y3="-0.317593"
                              z3="-2.124395"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.451871"
                              y3="0.010915"
                              z3="-0.010312"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.718795"
                              y3="0.364587"
                              z3="2.105007"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.261558"
                              y3="0.30264"
                              z3="2.028462"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.826485"
                              y3="-0.999654"
                              z3="0.175423"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.850656"
                              y3="0.336494"
                              z3="-0.971183"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.852761"
                              y3="0.656099"
                              z3="0.771791"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.219606"
                              y3="-2.091171"
                              z3="-0.05681"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.187806"
                              y3="2.070088"
                              z3="0.069719"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.175512"
                              y3="2.53525"
                              z3="-0.753863"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.198467"
                              y3="2.184766"
                              z3="0.08253"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.190714"
                              y3="2.497043"
                              z3="0.90694"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.232172"
                              y3="-2.18903"
                              z3="-0.06182"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.142381"
                              y3="-2.562296"
                              z3="0.76381"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.145172"
                              y3="-2.523359"
                              z3="-0.897351"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.007991"
                              y3="-0.012071"
                              z3="0.00584"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.039706"
                              y3="-0.08328"
                              z3="2.345993"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.046215"
                              y3="0.075298"
                              z3="-2.333678"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.91312"
                              y3="0.001115"
                              z3="0.008633"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.136887"
                              y3="-0.024088"
                              z3="0.002683"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.840445"
                              y3="-0.191985"
                              z3="-1.128742"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.219751"
                              y3="-0.178102"
                              z3="-1.169008"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.958536"
                              y3="0.017841"
                              z3="-0.009319"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.223967"
                              y3="0.197845"
                              z3="1.15589"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.84477"
                              y3="0.172099"
                              z3="1.127136"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.253956"
                              y3="-0.328547"
                              z3="-2.026973"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.711002"
                              y3="-0.317752"
                              z3="-2.124366"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.451909"
                              y3="0.011955"
                              z3="-0.010524"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.718898"
                              y3="0.364105"
                              z3="2.105099"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.261694"
                              y3="0.301608"
                              z3="2.028712"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.827118"
                              y3="-0.998371"
                              z3="0.175404"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.850419"
                              y3="0.33756"
                              z3="-0.971498"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.852498"
                              y3="0.657525"
                              z3="0.771409"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.220632"
                              y3="-2.091061"
                              z3="-0.056672"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.186878"
                              y3="2.070212"
                              z3="0.069519"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.177692"
                              y3="2.535314"
                              z3="-0.753529"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.197522"
                              y3="2.185246"
                              z3="0.080842"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.190392"
                              y3="2.496923"
                              z3="0.907425"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.233232"
                              y3="-2.188529"
                              z3="-0.061454"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.141564"
                              y3="-2.562516"
                              z3="0.763671"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.143858"
                              y3="-2.523223"
                              z3="-0.89736"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.008155"
                              y3="-0.039425"
                              z3="0.005852"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.044896"
                              y3="0.148396"
                              z3="2.353819"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.039113"
                              y3="0.078364"
                              z3="-2.332648"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.913116"
                              y3="-0.000968"
                              z3="0.003832"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.136594"
                              y3="-0.07589"
                              z3="0.008082"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.841517"
                              y3="-0.178853"
                              z3="-1.13233"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.220548"
                              y3="-0.14272"
                              z3="-1.174447"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.958373"
                              y3="0.022028"
                              z3="-0.009076"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.222771"
                              y3="0.154128"
                              z3="1.162683"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.843914"
                              y3="0.108442"
                              z3="1.135159"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.255859"
                              y3="-0.284624"
                              z3="-2.035785"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.712212"
                              y3="-0.236822"
                              z3="-2.13625"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.451833"
                              y3="0.038584"
                              z3="-0.012826"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.71651"
                              y3="0.301212"
                              z3="2.115872"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.260401"
                              y3="0.207602"
                              z3="2.040812"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.842489"
                              y3="-0.972437"
                              z3="0.138149"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.84395"
                              y3="0.402853"
                              z3="-0.96335"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.843964"
                              y3="0.663568"
                              z3="0.790437"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.248168"
                              y3="-2.116074"
                              z3="-0.041415"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.159572"
                              y3="2.045715"
                              z3="0.053292"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.211918"
                              y3="2.499644"
                              z3="-0.773003"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.168706"
                              y3="2.174197"
                              z3="0.062781"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.222554"
                              y3="2.473904"
                              z3="0.888259"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.262045"
                              y3="-2.200125"
                              z3="-0.049507"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.104471"
                              y3="-2.585989"
                              z3="0.784032"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.113954"
                              y3="-2.559589"
                              z3="-0.877294"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.009175"
                              y3="-0.022825"
                              z3="0.005885"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.047071"
                              y3="0.136524"
                              z3="2.354256"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.04909"
                              y3="0.020589"
                              z3="-2.334778"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.914362"
                              y3="-0.011064"
                              z3="0.008522"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.137299"
                              y3="-0.045607"
                              z3="0.005018"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.841413"
                              y3="-0.130306"
                              z3="-1.136226"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.220473"
                              y3="-0.103156"
                              z3="-1.177297"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.960051"
                              y3="0.019867"
                              z3="-0.008073"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.225958"
                              y3="0.115331"
                              z3="1.167348"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.846847"
                              y3="0.079804"
                              z3="1.13891"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.255443"
                              y3="-0.21294"
                              z3="-2.041151"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.710861"
                              y3="-0.174854"
                              z3="-2.140579"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.453461"
                              y3="0.022062"
                              z3="-0.011294"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.721004"
                              y3="0.222154"
                              z3="2.125023"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.264601"
                              y3="0.147584"
                              z3="2.047695"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.834091"
                              y3="-0.99649"
                              z3="0.106597"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.849035"
                              y3="0.412982"
                              z3="-0.948868"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.851557"
                              y3="0.616276"
                              z3="0.811565"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.227031"
                              y3="-2.103631"
                              z3="-0.008568"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.182405"
                              y3="2.060378"
                              z3="0.016947"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.18097"
                              y3="2.504845"
                              z3="-0.818332"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.192542"
                              y3="2.178505"
                              z3="0.028678"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.198075"
                              y3="2.503094"
                              z3="0.845251"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.239973"
                              y3="-2.198708"
                              z3="-0.014731"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.131347"
                              y3="-2.560177"
                              z3="0.821335"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.139223"
                              y3="-2.555114"
                              z3="-0.838003"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.01023"
                              y3="-0.003166"
                              z3="0.004308"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.046224"
                              y3="0.092687"
                              z3="2.350758"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.065767"
                              y3="-0.068763"
                              z3="-2.33537"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.914876"
                              y3="-0.013405"
                              z3="0.015506"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.138766"
                              y3="-0.011536"
                              z3="0.000451"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.843215"
                              y3="-0.060824"
                              z3="-1.141828"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.222508"
                              y3="-0.050238"
                              z3="-1.18007"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.962135"
                              y3="0.013047"
                              z3="-0.006281"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.227622"
                              y3="0.061095"
                              z3="1.171381"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.848283"
                              y3="0.043794"
                              z3="1.140005"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.257346"
                              y3="-0.105456"
                              z3="-2.049408"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.713135"
                              y3="-0.088025"
                              z3="-2.144976"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.455365"
                              y3="0.003403"
                              z3="-0.008144"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.722386"
                              y3="0.116943"
                              z3="2.133521"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.265189"
                              y3="0.080706"
                              z3="2.050009"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.827245"
                              y3="-1.022139"
                              z3="0.06664"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.855134"
                              y3="0.430656"
                              z3="-0.927729"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.857632"
                              y3="0.558498"
                              z3="0.839522"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.206291"
                              y3="-2.087306"
                              z3="0.038836"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.204943"
                              y3="2.076592"
                              z3="-0.032822"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.15025"
                              y3="2.507752"
                              z3="-0.877859"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.216162"
                              y3="2.185743"
                              z3="-0.018231"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.175427"
                              y3="2.535547"
                              z3="0.78641"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.218151"
                              y3="-2.192172"
                              z3="0.040678"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.161311"
                              y3="-2.527425"
                              z3="0.874104"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.159757"
                              y3="-2.550886"
                              z3="-0.784283"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.010285"
                              y3="-0.003121"
                              z3="0.004783"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.052983"
                              y3="0.076472"
                              z3="2.349573"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.059418"
                              y3="-0.081101"
                              z3="-2.334599"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.914892"
                              y3="-0.00962"
                              z3="0.009417"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.139024"
                              y3="-0.006872"
                              z3="0.002244"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.842513"
                              y3="-0.046847"
                              z3="-1.141123"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.221819"
                              y3="-0.039231"
                              z3="-1.18045"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.962212"
                              y3="0.012436"
                              z3="-0.006526"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.228489"
                              y3="0.054339"
                              z3="1.172228"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.849029"
                              y3="0.041288"
                              z3="1.141822"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.255316"
                              y3="-0.083591"
                              z3="-2.048517"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.711752"
                              y3="-0.070335"
                              z3="-2.146106"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.455462"
                              y3="-0.000379"
                              z3="-0.009674"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.72406"
                              y3="0.101862"
                              z3="2.134408"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.266505"
                              y3="0.074883"
                              z3="2.052284"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.825527"
                              y3="-1.027129"
                              z3="0.059485"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.85532"
                              y3="0.430983"
                              z3="-0.927399"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.85946"
                              y3="0.549636"
                              z3="0.840532"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.205186"
                              y3="-2.086803"
                              z3="0.04862"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.206161"
                              y3="2.076474"
                              z3="-0.040929"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.153586"
                              y3="2.506054"
                              z3="-0.884887"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.217461"
                              y3="2.18556"
                              z3="-0.032037"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.170404"
                              y3="2.537994"
                              z3="0.778515"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.217017"
                              y3="-2.191736"
                              z3="0.052602"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.16347"
                              y3="-2.523916"
                              z3="0.885001"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.159513"
                              y3="-2.552181"
                              z3="-0.774137"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.010226"
                              y3="-0.005623"
                              z3="0.004725"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.050472"
                              y3="0.061363"
                              z3="2.347516"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.060823"
                              y3="-0.083092"
                              z3="-2.334879"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.914804"
                              y3="-0.005428"
                              z3="0.009501"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.139202"
                              y3="-0.004842"
                              z3="0.000747"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.843016"
                              y3="-0.037257"
                              z3="-1.142923"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.222481"
                              y3="-0.030641"
                              z3="-1.181479"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.9621"
                              y3="0.013199"
                              z3="-0.006663"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.227795"
                              y3="0.052245"
                              z3="1.172032"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.848405"
                              y3="0.041249"
                              z3="1.140763"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.255891"
                              y3="-0.068781"
                              z3="-2.050523"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.713062"
                              y3="-0.056809"
                              z3="-2.147037"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.455361"
                              y3="-0.003358"
                              z3="-0.008914"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.722911"
                              y3="0.095221"
                              z3="2.134662"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.265089"
                              y3="0.0730"
                              z3="2.050918"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.823245"
                              y3="-1.031032"
                              z3="0.059645"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.856713"
                              y3="0.427977"
                              z3="-0.926049"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.859984"
                              y3="0.545184"
                              z3="0.842014"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.20595"
                              y3="-2.088148"
                              z3="0.055825"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.205486"
                              y3="2.074412"
                              z3="-0.046056"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.159443"
                              y3="2.503683"
                              z3="-0.888027"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.216766"
                              y3="2.184017"
                              z3="-0.04333"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.167318"
                              y3="2.538019"
                              z3="0.773926"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.217824"
                              y3="-2.192346"
                              z3="0.065706"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.166612"
                              y3="-2.522764"
                              z3="0.891708"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.153781"
                              y3="-2.554326"
                              z3="-0.768677"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.010212"
                              y3="-0.008133"
                              z3="0.005079"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.051634"
                              y3="0.054903"
                              z3="2.346703"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.059058"
                              y3="-0.075941"
                              z3="-2.335167"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.914827"
                              y3="-0.003936"
                              z3="0.007744"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.139264"
                              y3="-0.006019"
                              z3="0.000835"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.842928"
                              y3="-0.036103"
                              z3="-1.143021"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.222401"
                              y3="-0.028458"
                              z3="-1.181744"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.962048"
                              y3="0.014332"
                              z3="-0.006945"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.227944"
                              y3="0.053186"
                              z3="1.171875"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.848555"
                              y3="0.041285"
                              z3="1.140762"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.255473"
                              y3="-0.06693"
                              z3="-2.050456"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.712966"
                              y3="-0.053095"
                              z3="-2.147349"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.455317"
                              y3="-0.003459"
                              z3="-0.009299"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.723233"
                              y3="0.096482"
                              z3="2.1344"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.265365"
                              y3="0.072541"
                              z3="2.050928"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.822494"
                              y3="-1.031143"
                              z3="0.062489"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.856901"
                              y3="0.424742"
                              z3="-0.927817"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.860365"
                              y3="0.547498"
                              z3="0.839894"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.207859"
                              y3="-2.089588"
                              z3="0.058022"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.203759"
                              y3="2.072591"
                              z3="-0.04675"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.166575"
                              y3="2.502351"
                              z3="-0.886141"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.214992"
                              y3="2.182606"
                              z3="-0.050527"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.164392"
                              y3="2.537258"
                              z3="0.774813"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.21977"
                              y3="-2.193176"
                              z3="0.070945"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.16679"
                              y3="-2.523016"
                              z3="0.893546"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.149161"
                              y3="-2.555659"
                              z3="-0.767685"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.010269"
                              y3="-0.009157"
                              z3="0.005161"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.050579"
                              y3="0.052366"
                              z3="2.346207"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.060356"
                              y3="-0.068163"
                              z3="-2.335703"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.914943"
                              y3="-0.004545"
                              z3="0.008553"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.139303"
                              y3="-0.007683"
                              z3="0.000229"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.843173"
                              y3="-0.037228"
                              z3="-1.143463"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.222653"
                              y3="-0.028383"
                              z3="-1.181926"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.962117"
                              y3="0.014919"
                              z3="-0.007078"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.227881"
                              y3="0.053014"
                              z3="1.171608"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.848529"
                              y3="0.039692"
                              z3="1.140243"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.255848"
                              y3="-0.068389"
                              z3="-2.050935"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.713424"
                              y3="-0.05241"
                              z3="-2.147413"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.455391"
                              y3="-0.002396"
                              z3="-0.009098"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.723039"
                              y3="0.096916"
                              z3="2.134174"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.265261"
                              y3="0.069983"
                              z3="2.050384"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.822745"
                              y3="-1.029679"
                              z3="0.066798"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.857096"
                              y3="0.422368"
                              z3="-0.929136"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.860127"
                              y3="0.551879"
                              z3="0.838099"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.209181"
                              y3="-2.089902"
                              z3="0.058814"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.202677"
                              y3="2.072094"
                              z3="-0.046907"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.170677"
                              y3="2.502057"
                              z3="-0.884882"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.213908"
                              y3="2.181931"
                              z3="-0.054708"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.162135"
                              y3="2.537747"
                              z3="0.775644"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.22105"
                              y3="-2.193576"
                              z3="0.073976"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.167434"
                              y3="-2.522236"
                              z3="0.89399"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.146191"
                              y3="-2.556097"
                              z3="-0.7675"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ru"
                              id="a1"
                              x3="-0.010312"
                              y3="-0.009088"
                              z3="0.005288"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-0.050763"
                              y3="0.051224"
                              z3="2.346213"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.060481"
                              y3="-0.063279"
                              z3="-2.33603"/>
                        <atom elementType="F"
                              id="a4"
                              x3="-1.915032"
                              y3="-0.005513"
                              z3="0.008713"/>
                        <atom elementType="N"
                              id="a5"
                              x3="2.139324"
                              y3="-0.009109"
                              z3="0.000262"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.843154"
                              y3="-0.038539"
                              z3="-1.143373"/>
                        <atom elementType="C"
                              id="a7"
                              x3="4.222615"
                              y3="-0.028859"
                              z3="-1.181927"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.962183"
                              y3="0.014905"
                              z3="-0.007204"/>
                        <atom elementType="C"
                              id="a9"
                              x3="4.22802"
                              y3="0.051596"
                              z3="1.171561"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.848692"
                              y3="0.037322"
                              z3="1.140283"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.255781"
                              y3="-0.069809"
                              z3="-2.050825"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.713325"
                              y3="-0.05241"
                              z3="-2.14744"/>
                        <atom elementType="C"
                              id="a13"
                              x3="6.455462"
                              y3="-0.000826"
                              z3="-0.009277"/>
                        <atom elementType="H"
                              id="a14"
                              x3="4.723233"
                              y3="0.095395"
                              z3="2.134104"/>
                        <atom elementType="H"
                              id="a15"
                              x3="2.265574"
                              y3="0.066522"
                              z3="2.050542"/>
                        <atom elementType="H"
                              id="a16"
                              x3="6.823705"
                              y3="-1.027488"
                              z3="0.070362"/>
                        <atom elementType="H"
                              id="a17"
                              x3="6.85678"
                              y3="0.421046"
                              z3="-0.930782"/>
                        <atom elementType="H"
                              id="a18"
                              x3="6.859716"
                              y3="0.556765"
                              z3="0.835977"/>
                        <atom elementType="N"
                              id="a19"
                              x3="-0.210104"
                              y3="-2.089499"
                              z3="0.059183"/>
                        <atom elementType="N"
                              id="a20"
                              x3="-0.20188"
                              y3="2.072456"
                              z3="-0.047156"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.172669"
                              y3="2.502025"
                              z3="-0.88479"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.213137"
                              y3="2.182009"
                              z3="-0.056854"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.16107"
                              y3="2.538935"
                              z3="0.775768"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.22193"
                              y3="-2.193462"
                              z3="0.07452"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.166913"
                              y3="-2.520868"
                              z3="0.89468"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.145483"
                              y3="-2.556332"
                              z3="-0.766669"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a18" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a19 a24" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a25" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                     </bondArray>
                     <formula concise="C6H13Cl2FN3Ru">
                        <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">305.05870319999997</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="electricproperties">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">90.65416 -87.71403 2.94013 -0.07583 0.06124 -0.01459 0.04083 -0.03042 0.01041</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.94018</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">7.47335</scalar>
               </module>
               <module cmlx:templateRef="electricproperties">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">90.68237 -87.73914 2.94323 0.01992 -0.02681 -0.00689 0.17407 -0.15871 0.01536</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.94327</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">7.48121</scalar>
               </module>
               <module cmlx:templateRef="electricproperties">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">90.72922 -87.78540 2.94382 -0.18796 0.18477 -0.00318 0.09024 -0.05265 0.03759</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.94406</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">7.48321</scalar>
               </module>
               <module cmlx:templateRef="electricproperties">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">90.59814 -87.66094 2.93719 -0.19685 0.19743 0.00058 -0.09330 0.10772 0.01441</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.93723</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">7.46584</scalar>
               </module>
               <module cmlx:templateRef="electricproperties">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">90.56494 -87.62711 2.93783 -0.26204 0.25899 -0.00305 -0.18555 0.18333 -0.00221</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.93783</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">7.46737</scalar>
               </module>
               <module cmlx:templateRef="electricproperties">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">90.54435 -87.59166 2.95269 -0.24686 0.22301 -0.02385 -0.36604 0.33833 -0.02770</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.95292</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">7.50572</scalar>
               </module>
               <module cmlx:templateRef="electricproperties">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">90.48111 -87.49839 2.98271 -0.02637 0.00990 -0.01647 -0.44935 0.41944 -0.02991</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.98291</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">7.58195</scalar>
               </module>
               <module cmlx:templateRef="electricproperties">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">90.40228 -87.39511 3.00717 0.18944 -0.21885 -0.02941 -0.49992 0.46666 -0.03326</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">3.00749</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">7.64444</scalar>
               </module>
               <module cmlx:templateRef="electricproperties">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">90.29799 -87.27504 3.02294 0.26694 -0.31356 -0.04663 -0.39865 0.36430 -0.03435</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">3.02350</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">7.68512</scalar>
               </module>
               <module cmlx:templateRef="electricproperties">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">90.39967 -87.37900 3.02067 0.09637 -0.09072 0.00564 -0.26141 0.27462 0.01321</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">3.02070</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">7.67802</scalar>
               </module>
               <module cmlx:templateRef="electricproperties">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">90.41610 -87.40248 3.01362 -0.18061 0.21025 0.02964 -0.27892 0.29454 0.01563</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">3.01381</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">7.66049</scalar>
               </module>
               <module cmlx:templateRef="electricproperties">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">90.49847 -87.50888 2.98958 -0.38517 0.44739 0.06222 -0.39750 0.41646 0.01896</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.99029</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">7.60072</scalar>
               </module>
               <module cmlx:templateRef="electricproperties">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">90.50537 -87.53796 2.96741 -0.50892 0.58140 0.07248 -0.40687 0.42698 0.02012</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.96836</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">7.54498</scalar>
               </module>
               <module cmlx:templateRef="electricproperties">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">90.46045 -87.50655 2.95390 -0.41561 0.44503 0.02942 -0.35655 0.37012 0.01357</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.95408</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">7.50867</scalar>
               </module>
               <module cmlx:templateRef="electricproperties">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">90.48392 -87.54252 2.94140 -0.04324 0.04263 -0.00062 -0.32473 0.32614 0.00141</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.94140</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">7.47644</scalar>
               </module>
               <module cmlx:templateRef="electricproperties">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">90.53293 -87.59336 2.93957 0.38321 -0.40593 -0.02272 -0.23837 0.23629 -0.00207</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.93966</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">7.47202</scalar>
               </module>
               <module cmlx:templateRef="electricproperties">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">90.60532 -87.66627 2.93905 0.41952 -0.45063 -0.03111 -0.23989 0.23757 -0.00232</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.93921</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">7.47088</scalar>
               </module>
               <module cmlx:templateRef="electricproperties">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">90.65826 -87.71692 2.94134 0.43865 -0.46109 -0.02244 -0.23138 0.22712 -0.00426</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.94143</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">7.47651</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.419905409839</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.421893347011</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.421995659100</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422014999120</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422015645182</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422015501326</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422017883765</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.420504398480</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.421507540889</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422226355553</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422302637058</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422350394415</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422366077778</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422376696157</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422380301538</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422381470611</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422381703265</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422381751860</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422381663784</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422382066329</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422383315614</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.421258819168</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422227809885</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422850508572</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422951134411</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422985629243</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.423002531548</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.423011821205</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.423013833573</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.423009585366</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.423002179243</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422991417952</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422971209890</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422947407963</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422915305962</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422898184890</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422890302407</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422894418398</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422914556806</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422973721488</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422968081194</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422977201174</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422980605866</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422984500908</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422985394709</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422985249384</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422981302796</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422960299071</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422936175850</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422443787910</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422966779795</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422977208597</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422979226189</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422985521569</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422996650562</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422996461430</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422976220928</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422968342519</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422996311881</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.423001165326</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.423004320083</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.423001581998</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.423004624964</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.421780556540</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422876740855</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.423375440932</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.423450217317</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.423485772149</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.423495480151</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.423498336397</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.423500144746</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.423503139168</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.423506085085</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.423508019352</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.423508935837</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.423509291006</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.421876453960</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422867390025</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.423310185882</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.423370800234</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.423385840481</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.423384643864</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.423375499829</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.423368309300</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.423360592312</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.423351554887</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.423343357791</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.423340069562</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.423340208109</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.423341178504</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.421042702211</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.421921880953</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422346588862</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422410761465</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422429343623</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422435142989</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422434613768</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422430913123</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422426663094</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.419187736256</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.419925740672</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.420554737557</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.420630751803</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.420673160904</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.420695469867</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.420710217201</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.420714387143</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.420714313488</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.417132142102</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.417849640880</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.418422896555</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.418505105124</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.418589202046</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.418627116766</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.418652134635</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.418657088474</scalar>
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               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.418656372858</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.418653325068</scalar>
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               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.418649663656</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.418648951835</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.418651957863</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.418657544003</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.418665771485</scalar>
               </module>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.418680112942</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.416817392849</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.416888379727</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.413867141413</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.415618169599</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.416165456026</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.414737871037</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.415533148853</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.416483639825</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.416652694628</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.416806789759</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.416856651463</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.416874406561</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.416880227371</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.416884426927</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.416887279378</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.416889065212</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.416887486250</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.416885080639</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.416882228797</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.416880241440</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.416880765678</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.416883440817</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.416885742066</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.416886890615</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.416706109735</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.417468010270</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.418377234050</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.418531995059</scalar>
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               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.418592286577</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.418632639683</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.418658840891</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.418667645263</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.418671186430</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.418671148898</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.418667544318</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.418661047892</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.418653780264</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.418651243695</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.418652897388</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.418656027316</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.419164086188</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.419819177286</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.420514768027</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.420613218485</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.420681734845</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.420708771030</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.420725530662</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.420729460083</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.420730118338</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.421037538259</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.421617204812</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422201503226</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422275677646</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422356135485</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422367558017</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422377796332</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422381642545</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.421807364256</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422607730949</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.423173056042</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.423233127617</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.423273425468</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.423287292495</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.423300084671</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.423311366503</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.423325251198</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.423338216915</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.423347894564</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.423350411955</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.423349700184</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422007883808</scalar>
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               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422778632648</scalar>
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               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.423357333855</scalar>
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               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.423413470483</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.423433421101</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.423436916290</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.423434846997</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.423432813146</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.423432692518</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.423433774296</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.423434815284</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.423435056011</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.423434797254</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.423434485984</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.421455301469</scalar>
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               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422266075362</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422878053563</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422945355523</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422965868532</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422974409166</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422978367043</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422981199372</scalar>
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               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422982552333</scalar>
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               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.420676539836</scalar>
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               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.421599112125</scalar>
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               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422291852587</scalar>
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               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422333331569</scalar>
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               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422355077481</scalar>
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               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422362549313</scalar>
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               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422367013507</scalar>
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               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422369513974</scalar>
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               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422370121789</scalar>
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               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.420210462383</scalar>
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               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.421254104220</scalar>
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               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.421990481533</scalar>
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               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422042175891</scalar>
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               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422067560164</scalar>
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               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422074078411</scalar>
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               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422076385588</scalar>
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               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422076883316</scalar>
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               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="26">-0.396442 -0.038460 -0.038296 -0.302656 0.221963 -0.066924 -0.007046 -0.069997 -0.009493 -0.066344 -0.028451 0.028601 0.027353 0.026654 -0.028354 0.022289 0.027260 0.027835 0.379649 0.379639 -0.018402 -0.005615 -0.020287 -0.005688 -0.018466 -0.020323</array>
                  <array dataType="xsd:double" dictRef="x:spin" size="26">0.860007 0.046922 0.046923 0.062284 0.002746 -0.000566 0.000666 -0.003147 0.000582 -0.000898 0.001032 0.000300 -0.000366 0.000297 0.001013 0.000006 -0.000155 -0.000170 -0.006117 -0.006113 -0.000792 -0.000989 -0.000841 -0.000990 -0.000791 -0.000842</array>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="26">-0.401048 -0.064142 -0.064127 -0.293406 0.220795 -0.062871 -0.006474 -0.069581 -0.008938 -0.062325 -0.010605 0.029090 0.028286 0.027173 -0.010576 0.022663 0.027642 0.028223 0.379357 0.379330 -0.019087 -0.005436 -0.019548 -0.005481 -0.019209 -0.019704</array>
                  <array dataType="xsd:double" dictRef="x:spin" size="26">0.869642 0.044830 0.044749 0.059315 0.002459 -0.000863 0.000604 -0.003075 0.000524 -0.001184 0.000420 0.000249 -0.000352 0.000245 0.000399 0.000004 -0.000147 -0.000165 -0.006233 -0.006191 -0.000799 -0.000981 -0.000829 -0.000989 -0.000801 -0.000833</array>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="26">-0.391578 -0.073568 -0.062642 -0.292913 0.220406 -0.062430 -0.006650 -0.069357 -0.008945 -0.062612 -0.007728 0.029559 0.027772 0.027242 -0.010293 0.022816 0.028015 0.028407 0.378829 0.377906 -0.020887 -0.005386 -0.024846 -0.005571 -0.017257 -0.018289</array>
                  <array dataType="xsd:double" dictRef="x:spin" size="26">0.872365 0.041873 0.044465 0.060303 0.002312 -0.000872 0.000636 -0.003079 0.000552 -0.001235 0.000219 0.000242 -0.000351 0.000244 0.000401 0.000004 -0.000147 -0.000165 -0.005800 -0.006743 -0.000784 -0.001029 -0.000917 -0.000949 -0.000717 -0.000824</array>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="26">-0.403683 -0.065661 -0.064810 -0.294649 0.221130 -0.063239 -0.006163 -0.069227 -0.008553 -0.062984 -0.008176 0.029048 0.028372 0.027219 -0.008046 0.022764 0.027209 0.028722 0.379365 0.379529 -0.019739 -0.005184 -0.018609 -0.005455 -0.020117 -0.019061</array>
                  <array dataType="xsd:double" dictRef="x:spin" size="26">0.867447 0.045294 0.045365 0.059673 0.001996 -0.000415 0.000422 -0.002562 0.000363 -0.000715 0.000428 0.000223 -0.000294 0.000215 0.000390 0.000001 -0.000107 -0.000150 -0.006246 -0.006111 -0.000805 -0.000965 -0.000814 -0.000996 -0.000815 -0.000826</array>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="26">-0.396250 -0.080876 -0.063741 -0.294222 0.220993 -0.063059 -0.005994 -0.068784 -0.008195 -0.062949 -0.000042 0.029515 0.027927 0.027342 -0.007500 0.022992 0.027607 0.028941 0.378873 0.378136 -0.021641 -0.005024 -0.023160 -0.005454 -0.017730 -0.017705</array>
                  <array dataType="xsd:double" dictRef="x:spin" size="26">0.869812 0.042823 0.044963 0.060551 0.001638 -0.000256 0.000375 -0.002378 0.000287 -0.000600 0.000096 0.000194 -0.000270 0.000200 0.000441 0.000002 -0.000099 -0.000139 -0.005794 -0.006647 -0.000795 -0.001011 -0.000899 -0.000953 -0.000721 -0.000819</array>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="26">-0.411390 -0.066757 -0.065955 -0.297312 0.222031 -0.064091 -0.005590 -0.068322 -0.007076 -0.064362 -0.002211 0.028541 0.028606 0.027537 -0.002319 0.029894 0.025528 0.023527 0.379646 0.379551 -0.020371 -0.005105 -0.019028 -0.005123 -0.020606 -0.019242</array>
                  <array dataType="xsd:double" dictRef="x:spin" size="26">0.861610 0.046848 0.046979 0.060677 0.000930 0.000605 0.000009 -0.001397 -0.000007 0.000362 0.000399 0.000154 -0.000162 0.000150 0.000367 -0.000094 -0.000037 -0.000008 -0.006199 -0.006006 -0.000777 -0.000944 -0.000838 -0.000978 -0.000798 -0.000848</array>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="26">-0.404305 -0.082910 -0.065247 -0.296929 0.222158 -0.063592 -0.005193 -0.067620 -0.006322 -0.063954 0.008209 0.028974 0.028257 0.027702 -0.001496 0.030346 0.025768 0.023766 0.378912 0.377929 -0.022343 -0.005008 -0.025568 -0.005069 -0.018678 -0.017788</array>
                  <array dataType="xsd:double" dictRef="x:spin" size="26">0.863863 0.044305 0.046576 0.061509 0.000405 0.000919 -0.000095 -0.001033 -0.000147 0.000628 0.000049 0.000109 -0.000117 0.000128 0.000450 -0.000065 -0.000026 -0.000009 -0.005727 -0.006554 -0.000772 -0.000991 -0.000933 -0.000932 -0.000708 -0.000833</array>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="26">-0.417225 -0.071359 -0.070922 -0.299661 0.223099 -0.064458 -0.004755 -0.067103 -0.005011 -0.064455 0.003923 0.028110 0.028899 0.027908 0.003908 0.030135 0.024707 0.024421 0.379804 0.379774 -0.021472 -0.005020 -0.018362 -0.004944 -0.021498 -0.018446</array>
                  <array dataType="xsd:double" dictRef="x:spin" size="26">0.855418 0.047965 0.047830 0.061657 -0.000682 0.002307 -0.000634 0.000647 -0.000639 0.002210 0.000431 0.000044 0.000066 0.000050 0.000425 0.000046 0.000014 0.000007 -0.006029 -0.005996 -0.000803 -0.000948 -0.000812 -0.000951 -0.000806 -0.000816</array>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="26">-0.411597 -0.088668 -0.070391 -0.299402 0.223359 -0.062991 -0.004364 -0.066328 -0.004022 -0.063545 0.014030 0.028549 0.028669 0.028159 0.004888 0.030626 0.024975 0.024704 0.378952 0.377980 -0.023614 -0.004798 -0.023628 -0.004840 -0.019644 -0.017060</array>
                  <array dataType="xsd:double" dictRef="x:spin" size="26">0.857109 0.045969 0.047345 0.062288 -0.001316 0.002658 -0.000766 0.001151 -0.000800 0.002593 0.000136 -0.000007 0.000125 0.000027 0.000516 0.000088 0.000024 0.000007 -0.005527 -0.006539 -0.000798 -0.001002 -0.000892 -0.000904 -0.000696 -0.000789</array>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="26">-0.423017 -0.077681 -0.076604 -0.301627 0.224388 -0.063753 -0.003980 -0.065632 -0.002341 -0.063833 0.010764 0.027511 0.029327 0.028579 0.010167 0.030153 0.023638 0.025974 0.379442 0.379746 -0.022859 -0.004992 -0.018240 -0.004860 -0.022419 -0.017850</array>
                  <array dataType="xsd:double" dictRef="x:spin" size="26">0.848896 0.049113 0.048871 0.062494 -0.002565 0.004175 -0.001315 0.003010 -0.001368 0.004201 0.000460 -0.000081 0.000329 -0.000062 0.000479 0.000207 0.000023 0.000073 -0.005846 -0.005994 -0.000831 -0.000956 -0.000792 -0.000928 -0.000814 -0.000778</array>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="26">-0.418104 -0.094298 -0.076077 -0.301533 0.224660 -0.061185 -0.003745 -0.064904 -0.001216 -0.062443 0.018794 0.027953 0.029185 0.028904 0.011199 0.030662 0.023924 0.026300 0.378397 0.377786 -0.025121 -0.004718 -0.022933 -0.004665 -0.020205 -0.016614</array>
                  <array dataType="xsd:double" dictRef="x:spin" size="26">0.850170 0.047769 0.048280 0.062870 -0.003201 0.004426 -0.001452 0.003533 -0.001513 0.004611 0.000242 -0.000129 0.000388 -0.000081 0.000561 0.000251 0.000028 0.000077 -0.005301 -0.006539 -0.000828 -0.001019 -0.000857 -0.000883 -0.000663 -0.000740</array>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="26">-0.428674 -0.083662 -0.083588 -0.303338 0.225963 -0.062100 -0.002320 -0.063913 -0.000056 -0.061853 0.017274 0.027418 0.029800 0.028708 0.016044 0.030461 0.023610 0.026299 0.378665 0.379002 -0.023867 -0.005128 -0.019121 -0.004772 -0.022967 -0.017884</array>
                  <array dataType="xsd:double" dictRef="x:spin" size="26">0.843640 0.050922 0.049836 0.062603 -0.004087 0.005495 -0.001829 0.004861 -0.001913 0.005656 0.000417 -0.000183 0.000534 -0.000151 0.000458 0.000331 0.000034 0.000123 -0.005625 -0.006047 -0.000839 -0.000981 -0.000810 -0.000901 -0.000780 -0.000764</array>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="26">-0.423203 -0.097185 -0.083464 -0.303295 0.226323 -0.058572 -0.002261 -0.063258 0.001196 -0.059789 0.022484 0.027911 0.029717 0.029114 0.017389 0.030983 0.023927 0.026666 0.377254 0.376548 -0.026102 -0.004866 -0.024821 -0.004536 -0.021416 -0.016743</array>
                  <array dataType="xsd:double" dictRef="x:spin" size="26">0.845514 0.049482 0.049115 0.062475 -0.004668 0.005623 -0.001976 0.005383 -0.002033 0.006123 0.000295 -0.000225 0.000593 -0.000165 0.000508 0.000373 0.000038 0.000130 -0.005069 -0.006594 -0.000828 -0.001050 -0.000860 -0.000856 -0.000613 -0.000715</array>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="26">-0.437193 -0.090770 -0.089403 -0.304227 0.228185 -0.057614 0.000034 -0.061954 0.002325 -0.058347 0.022494 0.027504 0.030476 0.028814 0.021239 0.030848 0.023807 0.026500 0.376941 0.377446 -0.024562 -0.005216 -0.019785 -0.005056 -0.023591 -0.018897</array>
                  <array dataType="xsd:double" dictRef="x:spin" size="26">0.838490 0.053014 0.051356 0.061822 -0.005675 0.006850 -0.002380 0.006861 -0.002476 0.007030 0.000401 -0.000280 0.000756 -0.000249 0.000404 0.000466 0.000050 0.000171 -0.005591 -0.005945 -0.000823 -0.000976 -0.000817 -0.000916 -0.000765 -0.000779</array>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="26">-0.429978 -0.101015 -0.088714 -0.304186 0.228578 -0.054464 -0.000235 -0.061403 0.003478 -0.056239 0.024549 0.027952 0.030368 0.029212 0.022203 0.031319 0.024102 0.026850 0.375332 0.374646 -0.026744 -0.005029 -0.025939 -0.004855 -0.022007 -0.017782</array>
                  <array dataType="xsd:double" dictRef="x:spin" size="26">0.840581 0.051390 0.050530 0.061783 -0.006127 0.006812 -0.002505 0.007282 -0.002550 0.007491 0.000346 -0.000312 0.000803 -0.000255 0.000437 0.000499 0.000054 0.000178 -0.005014 -0.006506 -0.000821 -0.001049 -0.000863 -0.000868 -0.000584 -0.000731</array>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="26">-0.444445 -0.096062 -0.093231 -0.304521 0.230680 -0.053177 0.003018 -0.060226 0.003335 -0.053665 0.024391 0.028399 0.031180 0.028125 0.023544 0.031471 0.025748 0.024750 0.375143 0.375825 -0.025178 -0.005688 -0.020340 -0.005661 -0.023694 -0.019718</array>
                  <array dataType="xsd:double" dictRef="x:spin" size="26">0.834819 0.055014 0.052929 0.060279 -0.007020 0.007620 -0.002896 0.008519 -0.002845 0.008206 0.000397 -0.000358 0.000940 -0.000325 0.000405 0.000583 0.000195 0.000077 -0.005564 -0.005897 -0.000827 -0.000977 -0.000807 -0.000931 -0.000765 -0.000773</array>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="26">-0.436363 -0.105255 -0.092160 -0.304432 0.230918 -0.051036 0.002435 -0.059886 0.004220 -0.051639 0.024510 0.028806 0.031037 0.028505 0.024374 0.031867 0.026043 0.025049 0.373673 0.373206 -0.027111 -0.005485 -0.025657 -0.005501 -0.021248 -0.018872</array>
                  <array dataType="xsd:double" dictRef="x:spin" size="26">0.837162 0.053200 0.052025 0.060292 -0.007334 0.007458 -0.002987 0.008797 -0.002875 0.008629 0.000375 -0.000378 0.000970 -0.000323 0.000427 0.000605 0.000202 0.000078 -0.004968 -0.006462 -0.000827 -0.001052 -0.000852 -0.000882 -0.000558 -0.000725</array>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="26">-0.449842 -0.097788 -0.096220 -0.304020 0.233216 -0.049034 0.004326 -0.058942 0.005144 -0.049194 0.024179 0.028223 0.031686 0.028465 0.024248 0.031779 0.025233 0.025555 0.373652 0.374278 -0.025255 -0.006670 -0.022028 -0.006478 -0.023435 -0.021075</array>
                  <array dataType="xsd:double" dictRef="x:spin" size="26">0.832705 0.056332 0.054875 0.058500 -0.007863 0.008191 -0.003125 0.009512 -0.003135 0.008514 0.000403 -0.000396 0.001050 -0.000377 0.000397 0.000662 0.000151 0.000141 -0.005494 -0.005935 -0.000832 -0.001004 -0.000816 -0.000940 -0.000752 -0.000766</array>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="26">-0.440526 -0.105891 -0.094756 -0.303885 0.233200 -0.048122 0.003475 -0.058793 0.005743 -0.047625 0.023349 0.028587 0.031414 0.028787 0.025154 0.032093 0.025494 0.025826 0.372480 0.371947 -0.026915 -0.006469 -0.027351 -0.006386 -0.020320 -0.020508</array>
                  <array dataType="xsd:double" dictRef="x:spin" size="26">0.835525 0.054056 0.054031 0.058546 -0.008076 0.007978 -0.003185 0.009635 -0.003145 0.008863 0.000392 -0.000406 0.001062 -0.000372 0.000418 0.000671 0.000153 0.000144 -0.004887 -0.006504 -0.000825 -0.001076 -0.000866 -0.000894 -0.000536 -0.000703</array>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="26">-0.453380 -0.097675 -0.097994 -0.302170 0.235033 -0.046868 0.005504 -0.058553 0.005613 -0.047084 0.023857 0.028322 0.031920 0.028446 0.023765 0.031873 0.025319 0.025581 0.373163 0.373121 -0.023097 -0.007003 -0.023428 -0.007182 -0.023433 -0.023650</array>
                  <array dataType="xsd:double" dictRef="x:spin" size="26">0.831505 0.056802 0.056448 0.058023 -0.008144 0.008315 -0.003165 0.009703 -0.003177 0.008241 0.000389 -0.000399 0.001072 -0.000399 0.000387 0.000680 0.000134 0.000158 -0.005730 -0.005673 -0.000782 -0.000987 -0.000804 -0.000996 -0.000792 -0.000811</array>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="26">-0.442748 -0.104791 -0.096174 -0.301973 0.234560 -0.047638 0.004433 -0.058455 0.006022 -0.046856 0.023100 0.028560 0.031343 0.028633 0.024970 0.032045 0.025515 0.025779 0.372587 0.371615 -0.024407 -0.006877 -0.029149 -0.007239 -0.019933 -0.022920</array>
                  <array dataType="xsd:double" dictRef="x:spin" size="26">0.834306 0.054048 0.055860 0.058628 -0.008237 0.008020 -0.003175 0.009651 -0.003142 0.008483 0.000373 -0.000400 0.001066 -0.000390 0.000414 0.000673 0.000135 0.000160 -0.005137 -0.006268 -0.000791 -0.001053 -0.000913 -0.000947 -0.000622 -0.000741</array>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="26">-0.450792 -0.097389 -0.096742 -0.303233 0.233551 -0.048897 0.005519 -0.058993 0.004256 -0.048807 0.024420 0.028908 0.031626 0.027836 0.023844 0.031458 0.026817 0.024261 0.373724 0.373797 -0.021083 -0.006480 -0.023854 -0.006719 -0.022385 -0.024644</array>
                  <array dataType="xsd:double" dictRef="x:spin" size="26">0.832294 0.055769 0.056065 0.058742 -0.007819 0.007992 -0.003123 0.009343 -0.003023 0.008327 0.000384 -0.000385 0.001032 -0.000380 0.000383 0.000638 0.000234 0.000062 -0.005838 -0.005570 -0.000780 -0.000960 -0.000769 -0.000994 -0.000813 -0.000812</array>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="26">-0.440020 -0.104644 -0.094454 -0.302987 0.232687 -0.050878 0.004224 -0.059070 0.004282 -0.050024 0.023914 0.029077 0.030812 0.027918 0.024681 0.031506 0.026985 0.024395 0.374042 0.373225 -0.022275 -0.006384 -0.028216 -0.006828 -0.018317 -0.023652</array>
                  <array dataType="xsd:double" dictRef="x:spin" size="26">0.835045 0.052858 0.055597 0.059648 -0.007794 0.007685 -0.003092 0.009118 -0.002967 0.008416 0.000369 -0.000377 0.001006 -0.000368 0.000426 0.000619 0.000232 0.000062 -0.005269 -0.006152 -0.000786 -0.001021 -0.000903 -0.000941 -0.000670 -0.000742</array>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="26">-0.443276 -0.095661 -0.093941 -0.304232 0.230643 -0.053044 0.003203 -0.060323 0.003187 -0.053759 0.024227 0.028405 0.031115 0.028118 0.023738 0.031425 0.025630 0.024870 0.375377 0.375533 -0.019291 -0.005877 -0.023780 -0.005791 -0.021404 -0.025089</array>
                  <array dataType="xsd:double" dictRef="x:spin" size="26">0.834832 0.053831 0.054394 0.060583 -0.006882 0.007513 -0.002778 0.008216 -0.002775 0.007760 0.000398 -0.000334 0.000907 -0.000328 0.000356 0.000580 0.000127 0.000115 -0.005953 -0.005498 -0.000766 -0.000928 -0.000744 -0.000987 -0.000819 -0.000822</array>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="26">-0.432103 -0.102063 -0.090872 -0.303920 0.229628 -0.055795 0.001735 -0.060555 0.002767 -0.056078 0.023525 0.028542 0.030156 0.028106 0.023006 0.031396 0.025762 0.024962 0.376306 0.375488 -0.020517 -0.005837 -0.026958 -0.005941 -0.017074 -0.023664</array>
                  <array dataType="xsd:double" dictRef="x:spin" size="26">0.837620 0.050872 0.053899 0.061719 -0.006714 0.007196 -0.002700 0.007831 -0.002692 0.007654 0.000384 -0.000316 0.000863 -0.000311 0.000438 0.000547 0.000126 0.000111 -0.005418 -0.006070 -0.000775 -0.000988 -0.000886 -0.000930 -0.000697 -0.000763</array>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="26">-0.436792 -0.089939 -0.089032 -0.304503 0.227967 -0.057606 0.000759 -0.061966 0.001237 -0.058844 0.021434 0.028191 0.030491 0.028063 0.021487 0.031098 0.025301 0.024744 0.377352 0.377427 -0.017876 -0.005244 -0.023331 -0.005347 -0.019994 -0.025078</array>
                  <array dataType="xsd:double" dictRef="x:spin" size="26">0.838411 0.051995 0.052594 0.061681 -0.005748 0.006732 -0.002426 0.006871 -0.002428 0.007150 0.000456 -0.000272 0.000758 -0.000261 0.000383 0.000487 0.000098 0.000104 -0.006021 -0.005519 -0.000745 -0.000909 -0.000763 -0.000978 -0.000799 -0.000852</array>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="26">-0.423818 -0.093073 -0.084854 -0.304109 0.227009 -0.060563 -0.000736 -0.062269 0.000451 -0.061383 0.020018 0.028333 0.029434 0.027980 0.017911 0.031028 0.025416 0.024807 0.378120 0.377295 -0.019132 -0.005323 -0.027102 -0.005600 -0.016493 -0.023344</array>
                  <array dataType="xsd:double" dictRef="x:spin" size="26">0.841500 0.048760 0.052036 0.063021 -0.005453 0.006412 -0.002298 0.006362 -0.002324 0.006811 0.000436 -0.000241 0.000699 -0.000237 0.000545 0.000444 0.000098 0.000096 -0.005522 -0.006089 -0.000756 -0.000969 -0.000911 -0.000924 -0.000695 -0.000798</array>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="26">-0.430674 -0.084299 -0.084062 -0.303056 0.226133 -0.061204 -0.001239 -0.063736 -0.000699 -0.061618 0.017048 0.028059 0.029899 0.028037 0.017448 0.030716 0.025000 0.024687 0.378514 0.378669 -0.017799 -0.005097 -0.022966 -0.004975 -0.018893 -0.023893</array>
                  <array dataType="xsd:double" dictRef="x:spin" size="26">0.843237 0.050332 0.050620 0.062301 -0.004332 0.005654 -0.001974 0.005197 -0.001969 0.006063 0.000468 -0.000187 0.000572 -0.000179 0.000423 0.000368 0.000070 0.000085 -0.005930 -0.005738 -0.000769 -0.000933 -0.000802 -0.000948 -0.000793 -0.000832</array>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="26">-0.417165 -0.085728 -0.079683 -0.302588 0.225230 -0.063396 -0.002546 -0.064087 -0.001587 -0.063097 0.015425 0.028280 0.028915 0.027969 0.011235 0.030659 0.025126 0.024762 0.378957 0.378224 -0.019304 -0.005159 -0.027403 -0.005254 -0.015802 -0.021983</array>
                  <array dataType="xsd:double" dictRef="x:spin" size="26">0.847073 0.046861 0.049911 0.063239 -0.003960 0.005358 -0.001800 0.004652 -0.001845 0.005537 0.000430 -0.000149 0.000510 -0.000150 0.000658 0.000321 0.000071 0.000076 -0.005435 -0.006319 -0.000771 -0.000995 -0.000925 -0.000900 -0.000679 -0.000768</array>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="26">-0.421698 -0.079330 -0.079073 -0.300966 0.224565 -0.063575 -0.003056 -0.065539 -0.002717 -0.063635 0.011490 0.027998 0.029348 0.028062 0.011908 0.030405 0.024656 0.024728 0.379316 0.379457 -0.018491 -0.005061 -0.022379 -0.004980 -0.018841 -0.022589</array>
                  <array dataType="xsd:double" dictRef="x:spin" size="26">0.849828 0.048644 0.048633 0.062624 -0.002418 0.003993 -0.001287 0.002819 -0.001286 0.004126 0.000415 -0.000063 0.000309 -0.000069 0.000398 0.000198 0.000033 0.000054 -0.005932 -0.005902 -0.000811 -0.000945 -0.000797 -0.000944 -0.000817 -0.000801</array>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="26">-0.408980 -0.080094 -0.074146 -0.300530 0.223456 -0.065056 -0.004331 -0.065953 -0.003750 -0.064357 0.009405 0.028289 0.028455 0.027992 0.003325 0.030374 0.024794 0.024806 0.379565 0.378794 -0.020244 -0.004989 -0.025755 -0.005266 -0.015016 -0.020789</array>
                  <array dataType="xsd:double" dictRef="x:spin" size="26">0.853282 0.045600 0.047901 0.063477 -0.001973 0.003695 -0.001076 0.002238 -0.001134 0.003489 0.000372 -0.000018 0.000243 -0.000036 0.000669 0.000150 0.000034 0.000043 -0.005449 -0.006462 -0.000805 -0.001010 -0.000889 -0.000908 -0.000678 -0.000756</array>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="26">-0.414078 -0.073509 -0.073634 -0.298790 0.223136 -0.064327 -0.004757 -0.067092 -0.004661 -0.064597 0.005276 0.027943 0.028920 0.028110 0.004946 0.030127 0.024382 0.024789 0.379542 0.379705 -0.019420 -0.004997 -0.021540 -0.005181 -0.019055 -0.021237</array>
                  <array dataType="xsd:double" dictRef="x:spin" size="26">0.856835 0.047247 0.047085 0.062109 -0.000518 0.002147 -0.000581 0.000443 -0.000577 0.002083 0.000352 0.000061 0.000045 0.000046 0.000364 0.000030 0.000004 0.000013 -0.005997 -0.006038 -0.000848 -0.000946 -0.000786 -0.000950 -0.000841 -0.000781</array>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="26">-0.402336 -0.074081 -0.068545 -0.298323 0.221889 -0.064961 -0.005949 -0.067476 -0.005661 -0.064631 0.002910 0.028306 0.028155 0.028061 -0.004643 0.030142 0.024542 0.024882 0.379618 0.378778 -0.021388 -0.004839 -0.024495 -0.005439 -0.014923 -0.019593</array>
                  <array dataType="xsd:double" dictRef="x:spin" size="26">0.859807 0.044394 0.046403 0.062949 -0.000094 0.001936 -0.000391 -0.000028 -0.000444 0.001540 0.000320 0.000103 -0.000009 0.000077 0.000641 -0.000008 0.000005 0.000002 -0.005537 -0.006581 -0.000834 -0.001014 -0.000860 -0.000922 -0.000700 -0.000755</array>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="26">-0.410187 -0.067133 -0.067514 -0.296698 0.221904 -0.063944 -0.006320 -0.068297 -0.006369 -0.063998 -0.002406 0.028000 0.028637 0.028053 -0.002742 0.029951 0.024418 0.024542 0.379726 0.379530 -0.019051 -0.005170 -0.020746 -0.005227 -0.018604 -0.020355</array>
                  <array dataType="xsd:double" dictRef="x:spin" size="26">0.862267 0.046650 0.046424 0.060584 0.000947 0.000560 -0.000021 -0.001336 -0.000012 0.000528 0.000379 0.000156 -0.000155 0.000146 0.000406 -0.000094 -0.000017 -0.000022 -0.006063 -0.006141 -0.000839 -0.000967 -0.000800 -0.000961 -0.000828 -0.000791</array>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="26">-0.398773 -0.068484 -0.062921 -0.296183 0.220755 -0.063896 -0.007297 -0.068502 -0.007080 -0.063685 -0.004606 0.028416 0.027952 0.028031 -0.010436 0.030038 0.024629 0.024655 0.379489 0.378172 -0.021014 -0.005025 -0.024567 -0.005487 -0.015356 -0.018824</array>
                  <array dataType="xsd:double" dictRef="x:spin" size="26">0.865183 0.043545 0.045875 0.061457 0.001241 0.000461 0.000114 -0.001637 0.000077 0.000173 0.000368 0.000188 -0.000190 0.000166 0.000605 -0.000119 -0.000017 -0.000028 -0.005637 -0.006680 -0.000820 -0.001031 -0.000875 -0.000936 -0.000708 -0.000775</array>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="26">-0.405057 -0.064145 -0.064107 -0.294750 0.221104 -0.063126 -0.007432 -0.069089 -0.007395 -0.063283 -0.008260 0.028000 0.028468 0.028100 -0.008364 0.029897 0.024310 0.024516 0.379489 0.379382 -0.018907 -0.005245 -0.020085 -0.005423 -0.018730 -0.019867</array>
                  <array dataType="xsd:double" dictRef="x:spin" size="26">0.866912 0.045663 0.045591 0.059564 0.002019 -0.000562 0.000387 -0.002570 0.000397 -0.000559 0.000416 0.000223 -0.000294 0.000217 0.000421 -0.000180 -0.000033 -0.000044 -0.006160 -0.006188 -0.000823 -0.000977 -0.000813 -0.000982 -0.000818 -0.000809</array>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="26">-0.394501 -0.068895 -0.060730 -0.294193 0.220119 -0.062679 -0.008183 -0.069111 -0.007702 -0.063099 -0.009586 0.028458 0.027890 0.028119 -0.011547 0.030048 0.024575 0.024657 0.379129 0.377839 -0.020860 -0.005081 -0.024550 -0.005648 -0.016104 -0.018366</array>
                  <array dataType="xsd:double" dictRef="x:spin" size="26">0.869850 0.042498 0.045156 0.060441 0.002165 -0.000608 0.000462 -0.002730 0.000445 -0.000741 0.000420 0.000241 -0.000312 0.000225 0.000435 -0.000193 -0.000035 -0.000047 -0.005754 -0.006719 -0.000805 -0.001031 -0.000892 -0.000954 -0.000718 -0.000800</array>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="26">15.7151 17.4129 17.4129 9.4667 7.0217 5.9882 6.1317 5.9657 6.1036 5.9909 0.8789 0.8793 6.2475 0.8833 0.8791 0.9051 0.8918 0.8903 7.2362 7.2364 0.8144 0.7991 0.8178 0.7992 0.8143 0.8179</array>
                     <array dataType="xsd:double" dictRef="o:za" size="26">16.0000 17.0000 17.0000 9.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 7.0000 7.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="26">0.2849 -0.4129 -0.4129 -0.4667 -0.0217 0.0118 -0.1317 0.0343 -0.1036 0.0091 0.1211 0.1207 -0.2475 0.1167 0.1209 0.0949 0.1082 0.1097 -0.2362 -0.2364 0.1856 0.2009 0.1822 0.2008 0.1857 0.1821</array>
                     <array dataType="xsd:double" dictRef="o:va" size="26">5.1454 1.0363 1.0364 0.8428 3.2803 3.8903 3.9215 3.7882 3.9064 3.8960 1.0838 1.0032 3.9205 1.0054 1.0835 1.0114 1.0009 0.9997 3.3625 3.3628 1.0079 1.0026 1.0135 1.0027 1.0079 1.0136</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="26">4.4572 1.0320 1.0321 0.8378 3.2800 3.8903 3.9215 3.7881 3.9064 3.8960 1.0837 1.0032 3.9205 1.0054 1.0835 1.0114 1.0009 0.9997 3.3625 3.3627 1.0079 1.0026 1.0135 1.0027 1.0079 1.0136</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="26">0.6882 0.0043 0.0043 0.0050 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 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="28">0.9123 0.9121 0.7735 0.6083 0.5414 0.5412 0.1252 0.1252 1.3370 1.3516 1.4671 0.9414 1.3498 0.9856 1.3591 0.9530 1.4523 0.9804 0.9414 0.9911 0.9763 0.9740 0.9374 0.9610 0.9562 0.9608 0.9375 0.9563</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="28">0 1 0 2 0 3 0 4 0 18 0 19 1 10 2 14 4 5 4 9 5 6 5 10 6 7 6 11 7 8 7 12 8 9 8 13 9 14 12 15 12 16 12 17 18 23 18 24 18 25 19 20 19 21 19 22</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="26">15.7101 17.4163 17.4163 9.4553 7.0395 5.9857 6.1320 5.9675 6.1041 5.9879 0.8804 0.8784 6.2464 0.8826 0.8806 0.9045 0.8911 0.8898 7.2370 7.2379 0.8143 0.7980 0.8158 0.7981 0.8142 0.8158</array>
                     <array dataType="xsd:double" dictRef="o:za" size="26">16.0000 17.0000 17.0000 9.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 7.0000 7.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="26">0.2899 -0.4163 -0.4163 -0.4553 -0.0395 0.0143 -0.1320 0.0325 -0.1041 0.0121 0.1196 0.1216 -0.2464 0.1174 0.1194 0.0955 0.1089 0.1102 -0.2370 -0.2379 0.1857 0.2020 0.1842 0.2019 0.1858 0.1842</array>
                     <array dataType="xsd:double" dictRef="o:va" size="26">5.1422 1.0267 1.0267 0.8489 3.2697 3.9059 3.9290 3.7941 3.9138 3.9109 1.0764 1.0029 3.9198 1.0052 1.0761 1.0113 1.0008 0.9997 3.3631 3.3631 1.0082 1.0023 1.0113 1.0023 1.0084 1.0115</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="26">4.4413 1.0226 1.0226 0.8443 3.2694 3.9059 3.9290 3.7940 3.9138 3.9109 1.0763 1.0029 3.9198 1.0052 1.0761 1.0113 1.0008 0.9997 3.3631 3.3630 1.0082 1.0023 1.0113 1.0023 1.0084 1.0115</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="26">0.7010 0.0041 0.0040 0.0046 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 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="28">0.9104 0.9101 0.7877 0.5882 0.5395 0.5382 0.1105 0.1107 1.3371 1.3514 1.4730 0.9455 1.3515 0.9843 1.3603 0.9532 1.4580 0.9795 0.9455 0.9909 0.9762 0.9737 0.9369 0.9605 0.9575 0.9606 0.9370 0.9577</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="28">0 1 0 2 0 3 0 4 0 18 0 19 1 10 2 14 4 5 4 9 5 6 5 10 6 7 6 11 7 8 7 12 8 9 8 13 9 14 12 15 12 16 12 17 18 23 18 24 18 25 19 20 19 21 19 22</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="26">15.7069 17.4226 17.4141 9.4556 7.0405 5.9830 6.1338 5.9674 6.1050 5.9870 0.8801 0.8782 6.2462 0.8825 0.8805 0.9045 0.8907 0.8902 7.2436 7.2282 0.8163 0.7956 0.8192 0.7998 0.8142 0.8143</array>
                     <array dataType="xsd:double" dictRef="o:za" size="26">16.0000 17.0000 17.0000 9.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 7.0000 7.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="26">0.2931 -0.4226 -0.4141 -0.4556 -0.0405 0.0170 -0.1338 0.0326 -0.1050 0.0130 0.1199 0.1218 -0.2462 0.1175 0.1195 0.0955 0.1093 0.1098 -0.2436 -0.2282 0.1837 0.2044 0.1808 0.2002 0.1858 0.1857</array>
                     <array dataType="xsd:double" dictRef="o:va" size="26">5.1379 1.0143 1.0290 0.8500 3.2693 3.9117 3.9324 3.7948 3.9141 3.9112 1.0716 1.0028 3.9197 1.0052 1.0756 1.0113 1.0007 0.9997 3.3714 3.3563 1.0114 1.0000 1.0197 1.0043 1.0039 1.0088</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="26">4.4337 1.0106 1.0250 0.8452 3.2690 3.9117 3.9324 3.7947 3.9141 3.9111 1.0716 1.0028 3.9197 1.0052 1.0756 1.0113 1.0007 0.9997 3.3714 3.3563 1.0114 1.0000 1.0197 1.0043 1.0039 1.0088</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="26">0.7042 0.0037 0.0041 0.0048 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 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="28">0.8965 0.9127 0.7882 0.5882 0.5352 0.5455 0.1038 0.1101 1.3344 1.3522 1.4756 0.9468 1.3516 0.9839 1.3609 0.9532 1.4578 0.9793 0.9455 0.9908 0.9762 0.9735 0.9376 0.9643 0.9577 0.9605 0.9362 0.9530</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="28">0 1 0 2 0 3 0 4 0 18 0 19 1 10 2 14 4 5 4 9 5 6 5 10 6 7 6 11 7 8 7 12 8 9 8 13 9 14 12 15 12 16 12 17 18 23 18 24 18 25 19 20 19 21 19 22</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="26">15.7064 17.4175 17.4173 9.4573 7.0319 5.9788 6.1353 5.9680 6.1097 5.9814 0.8842 0.8790 6.2466 0.8828 0.8847 0.9042 0.8920 0.8888 7.2361 7.2392 0.8189 0.7977 0.8126 0.7980 0.8190 0.8126</array>
                     <array dataType="xsd:double" dictRef="o:za" size="26">16.0000 17.0000 17.0000 9.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 7.0000 7.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="26">0.2936 -0.4175 -0.4173 -0.4573 -0.0319 0.0212 -0.1353 0.0320 -0.1097 0.0186 0.1158 0.1210 -0.2466 0.1172 0.1153 0.0958 0.1080 0.1112 -0.2361 -0.2392 0.1811 0.2023 0.1874 0.2020 0.1810 0.1874</array>
                     <array dataType="xsd:double" dictRef="o:va" size="26">5.1380 1.0246 1.0247 0.8478 3.2668 3.9150 3.9404 3.7996 3.9261 3.9186 1.0745 1.0033 3.9196 1.0054 1.0741 1.0111 1.0016 0.9989 3.3652 3.3655 1.0129 1.0025 1.0070 1.0025 1.0138 1.0076</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="26">4.4398 1.0205 1.0206 0.8432 3.2665 3.9150 3.9404 3.7996 3.9261 3.9185 1.0745 1.0033 3.9196 1.0054 1.0741 1.0111 1.0016 0.9989 3.3651 3.3654 1.0129 1.0025 1.0070 1.0025 1.0138 1.0076</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="26">0.6982 0.0041 0.0041 0.0047 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 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="28">0.9082 0.9085 0.7857 0.5884 0.5416 0.5376 0.1058 0.1057 1.3378 1.3498 1.4774 0.9447 1.3550 0.9835 1.3627 0.9536 1.4637 0.9791 0.9452 0.9905 0.9786 0.9713 0.9367 0.9594 0.9586 0.9599 0.9373 0.9590</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="28">0 1 0 2 0 3 0 4 0 18 0 19 1 10 2 14 4 5 4 9 5 6 5 10 6 7 6 11 7 8 7 12 8 9 8 13 9 14 12 15 12 16 12 17 18 23 18 24 18 25 19 20 19 21 19 22</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="26">15.7016 17.4259 17.4153 9.4577 7.0298 5.9708 6.1410 5.9674 6.1123 5.9774 0.8870 0.8789 6.2463 0.8827 0.8856 0.9041 0.8916 0.8890 7.2444 7.2306 0.8211 0.7949 0.8161 0.7994 0.8177 0.8115</array>
                     <array dataType="xsd:double" dictRef="o:za" size="26">16.0000 17.0000 17.0000 9.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 7.0000 7.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="26">0.2984 -0.4259 -0.4153 -0.4577 -0.0298 0.0292 -0.1410 0.0326 -0.1123 0.0226 0.1130 0.1211 -0.2463 0.1173 0.1144 0.0959 0.1084 0.1110 -0.2444 -0.2306 0.1789 0.2051 0.1839 0.2006 0.1823 0.1885</array>
                     <array dataType="xsd:double" dictRef="o:va" size="26">5.1312 1.0072 1.0269 0.8486 3.2641 3.9305 3.9528 3.8034 3.9298 3.9206 1.0652 1.0033 3.9197 1.0055 1.0736 1.0111 1.0015 0.9988 3.3750 3.3600 1.0163 1.0001 1.0154 1.0046 1.0074 1.0055</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="26">4.4302 1.0034 1.0228 0.8438 3.2638 3.9305 3.9528 3.8034 3.9298 3.9206 1.0652 1.0033 3.9197 1.0055 1.0736 1.0111 1.0015 0.9988 3.3749 3.3599 1.0163 1.0001 1.0154 1.0046 1.0074 1.0055</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="26">0.7010 0.0038 0.0041 0.0048 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 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="27">0.8943 0.9102 0.7860 0.5878 0.5367 0.5447 0.1048 1.3335 1.3515 1.4851 0.9474 1.3566 0.9823 1.3648 0.9539 1.4645 0.9787 0.9443 0.9903 0.9786 0.9711 0.9373 0.9639 0.9588 0.9599 0.9363 0.9547</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="27">0 1 0 2 0 3 0 4 0 18 0 19 2 14 4 5 4 9 5 6 5 10 6 7 6 11 7 8 7 12 8 9 8 13 9 14 12 15 12 16 12 17 18 23 18 24 18 25 19 20 19 21 19 22</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="26">15.7003 17.4207 17.4208 9.4619 7.0153 5.9660 6.1362 5.9683 6.1240 5.9680 0.8920 0.8811 6.2479 0.8825 0.8908 0.8860 0.8962 0.9017 7.2374 7.2394 0.8213 0.7970 0.8142 0.7967 0.8215 0.8128</array>
                     <array dataType="xsd:double" dictRef="o:za" size="26">16.0000 17.0000 17.0000 9.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 7.0000 7.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="26">0.2997 -0.4207 -0.4208 -0.4619 -0.0153 0.0340 -0.1362 0.0317 -0.1240 0.0320 0.1080 0.1189 -0.2479 0.1175 0.1092 0.1140 0.1038 0.0983 -0.2374 -0.2394 0.1787 0.2030 0.1858 0.2033 0.1785 0.1872</array>
                     <array dataType="xsd:double" dictRef="o:va" size="26">5.1293 1.0204 1.0196 0.8451 3.2609 3.9369 3.9614 3.8106 3.9529 3.9339 1.0679 1.0044 3.9191 1.0053 1.0680 0.9967 1.0049 1.0092 3.3690 3.3689 1.0125 1.0024 1.0099 1.0022 1.0147 1.0086</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="26">4.4386 1.0161 1.0153 0.8403 3.2606 3.9369 3.9614 3.8106 3.9529 3.9339 1.0679 1.0044 3.9191 1.0053 1.0680 0.9967 1.0049 1.0092 3.3690 3.3688 1.0125 1.0024 1.0099 1.0022 1.0147 1.0086</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="26">0.6907 0.0043 0.0043 0.0048 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 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="26">0.9052 0.9069 0.7803 0.5906 0.5434 0.5382 1.3404 1.3443 1.4825 0.9449 1.3633 0.9816 1.3665 0.9543 1.4766 0.9789 0.9445 0.9666 0.9834 0.9896 0.9370 0.9612 0.9570 0.9634 0.9378 0.9565</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="26">0 1 0 2 0 3 0 4 0 18 0 19 4 5 4 9 5 6 5 10 6 7 6 11 7 8 7 12 8 9 8 13 9 14 12 15 12 16 12 17 18 23 18 24 18 25 19 20 19 21 19 22</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="26">15.6979 17.4296 17.4185 9.4626 7.0126 5.9607 6.1406 5.9678 6.1266 5.9623 0.8923 0.8811 6.2475 0.8824 0.8920 0.8855 0.8965 0.9017 7.2468 7.2286 0.8234 0.7943 0.8199 0.7976 0.8197 0.8115</array>
                     <array dataType="xsd:double" dictRef="o:za" size="26">16.0000 17.0000 17.0000 9.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 7.0000 7.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="26">0.3021 -0.4296 -0.4185 -0.4626 -0.0126 0.0393 -0.1406 0.0322 -0.1266 0.0377 0.1077 0.1189 -0.2475 0.1176 0.1080 0.1145 0.1035 0.0983 -0.2468 -0.2286 0.1766 0.2057 0.1801 0.2024 0.1803 0.1885</array>
                     <array dataType="xsd:double" dictRef="o:va" size="26">5.1251 1.0023 1.0221 0.8458 3.2594 3.9542 3.9715 3.8156 3.9579 3.9364 1.0548 1.0044 3.9194 1.0053 1.0672 0.9966 1.0049 1.0092 3.3776 3.3621 1.0154 1.0003 1.0212 1.0037 1.0077 1.0065</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="26">4.4318 0.9983 1.0178 0.8409 3.2591 3.9541 3.9715 3.8156 3.9579 3.9364 1.0548 1.0044 3.9194 1.0053 1.0672 0.9966 1.0049 1.0092 3.3776 3.3620 1.0154 1.0003 1.0212 1.0037 1.0077 1.0065</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="26">0.6933 0.0040 0.0043 0.0049 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 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="26">0.8927 0.9090 0.7803 0.5899 0.5381 0.5465 1.3356 1.3465 1.4893 0.9486 1.3645 0.9802 1.3692 0.9551 1.4773 0.9783 0.9435 0.9664 0.9832 0.9894 0.9374 0.9655 0.9572 0.9635 0.9369 0.9514</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="26">0 1 0 2 0 3 0 4 0 18 0 19 4 5 4 9 5 6 5 10 6 7 6 11 7 8 7 12 8 9 8 13 9 14 12 15 12 16 12 17 18 23 18 24 18 25 19 20 19 21 19 22</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="26">15.7032 17.4225 17.4225 9.4666 6.9904 5.9539 6.1416 5.9669 6.1410 5.9536 0.8986 0.8824 6.2488 0.8823 0.8979 0.8851 0.8988 0.8992 7.2414 7.2421 0.8229 0.7957 0.8119 0.7956 0.8230 0.8121</array>
                     <array dataType="xsd:double" dictRef="o:za" size="26">16.0000 17.0000 17.0000 9.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 7.0000 7.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="26">0.2968 -0.4225 -0.4225 -0.4666 0.0096 0.0461 -0.1416 0.0331 -0.1410 0.0464 0.1014 0.1176 -0.2488 0.1177 0.1021 0.1149 0.1012 0.1008 -0.2414 -0.2421 0.1771 0.2043 0.1881 0.2044 0.1770 0.1879</array>
                     <array dataType="xsd:double" dictRef="o:va" size="26">5.1243 1.0165 1.0164 0.8415 3.2498 3.9551 3.9841 3.8213 3.9841 3.9541 1.0629 1.0053 3.9194 1.0053 1.0627 0.9962 1.0067 1.0073 3.3705 3.3704 1.0150 1.0026 1.0068 1.0023 1.0150 1.0072</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="26">4.4414 1.0120 1.0120 0.8366 3.2495 3.9550 3.9841 3.8213 3.9841 3.9540 1.0629 1.0053 3.9194 1.0053 1.0627 0.9962 1.0067 1.0073 3.3704 3.3703 1.0150 1.0026 1.0068 1.0023 1.0150 1.0072</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="26">0.6829 0.0044 0.0044 0.0049 0.0003 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 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="26">0.9060 0.9061 0.7729 0.5917 0.5422 0.5413 1.3401 1.3414 1.4902 0.9430 1.3697 0.9792 1.3718 0.9552 1.4893 0.9784 0.9423 0.9652 0.9860 0.9877 0.9371 0.9612 0.9577 0.9612 0.9370 0.9581</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="26">0 1 0 2 0 3 0 4 0 18 0 19 4 5 4 9 5 6 5 10 6 7 6 11 7 8 7 12 8 9 8 13 9 14 12 15 12 16 12 17 18 23 18 24 18 25 19 20 19 21 19 22</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="26">15.7032 17.4308 17.4204 9.4674 6.9879 5.9546 6.1423 5.9668 6.1429 5.9477 0.8956 0.8825 6.2485 0.8822 0.8991 0.8845 0.8991 0.8991 7.2513 7.2332 0.8249 0.7924 0.8162 0.7961 0.8207 0.8107</array>
                     <array dataType="xsd:double" dictRef="o:za" size="26">16.0000 17.0000 17.0000 9.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 7.0000 7.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="26">0.2968 -0.4308 -0.4204 -0.4674 0.0121 0.0454 -0.1423 0.0332 -0.1429 0.0523 0.1044 0.1175 -0.2485 0.1178 0.1009 0.1155 0.1009 0.1009 -0.2513 -0.2332 0.1751 0.2076 0.1838 0.2039 0.1793 0.1893</array>
                     <array dataType="xsd:double" dictRef="o:va" size="26">5.1212 0.9991 1.0186 0.8419 3.2489 3.9726 3.9866 3.8261 3.9889 3.9576 1.0475 1.0051 3.9197 1.0053 1.0614 0.9961 1.0067 1.0073 3.3777 3.3642 1.0178 0.9999 1.0161 1.0035 1.0076 1.0049</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="26">4.4364 0.9949 1.0142 0.8369 3.2486 3.9725 3.9866 3.8261 3.9889 3.9575 1.0475 1.0051 3.9197 1.0053 1.0614 0.9961 1.0067 1.0073 3.3776 3.3641 1.0178 0.9999 1.0161 1.0035 1.0076 1.0049</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="26">0.6848 0.0042 0.0044 0.0050 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 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="26">0.8971 0.9082 0.7726 0.5904 0.5367 0.5489 1.3359 1.3434 1.4938 0.9482 1.3699 0.9779 1.3745 0.9558 1.4893 0.9777 0.9416 0.9651 0.9858 0.9875 0.9374 0.9654 0.9576 0.9610 0.9360 0.9534</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="26">0 1 0 2 0 3 0 4 0 18 0 19 4 5 4 9 5 6 5 10 6 7 6 11 7 8 7 12 8 9 8 13 9 14 12 15 12 16 12 17 18 23 18 24 18 25 19 20 19 21 19 22</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="26">15.7091 17.4241 17.4239 9.4712 6.9673 5.9444 6.1463 5.9637 6.1603 5.9405 0.9029 0.8840 6.2477 0.8819 0.9030 0.8854 0.9022 0.8953 7.2476 7.2450 0.8235 0.7939 0.8101 0.7937 0.8232 0.8100</array>
                     <array dataType="xsd:double" dictRef="o:za" size="26">16.0000 17.0000 17.0000 9.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 7.0000 7.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="26">0.2909 -0.4241 -0.4239 -0.4712 0.0327 0.0556 -0.1463 0.0363 -0.1603 0.0595 0.0971 0.1160 -0.2477 0.1181 0.0970 0.1146 0.0978 0.1047 -0.2476 -0.2450 0.1765 0.2061 0.1899 0.2063 0.1768 0.1900</array>
                     <array dataType="xsd:double" dictRef="o:va" size="26">5.1150 1.0131 1.0132 0.8377 3.2353 3.9747 3.9994 3.8316 4.0106 3.9738 1.0548 1.0063 3.9201 1.0051 1.0552 0.9967 1.0093 1.0046 3.3685 3.3700 1.0161 1.0020 1.0044 1.0021 1.0153 1.0038</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="26">4.4402 1.0086 1.0087 0.8327 3.2350 3.9746 3.9994 3.8316 4.0106 3.9738 1.0548 1.0063 3.9201 1.0051 1.0552 0.9967 1.0093 1.0046 3.3685 3.3699 1.0161 1.0020 1.0044 1.0021 1.0153 1.0038</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="26">0.6748 0.0046 0.0045 0.0050 0.0003 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 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="26">0.9088 0.9077 0.7654 0.5875 0.5396 0.5435 1.3416 1.3379 1.4932 0.9435 1.3760 0.9763 1.3753 0.9560 1.4996 0.9782 0.9421 0.9661 0.9886 0.9838 0.9368 0.9597 0.9590 0.9593 0.9366 0.9585</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="26">0 1 0 2 0 3 0 4 0 18 0 19 4 5 4 9 5 6 5 10 6 7 6 11 7 8 7 12 8 9 8 13 9 14 12 15 12 16 12 17 18 23 18 24 18 25 19 20 19 21 19 22</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="26">15.7100 17.4316 17.4221 9.4721 6.9676 5.9521 6.1402 5.9641 6.1604 5.9363 0.8963 0.8842 6.2476 0.8818 0.9041 0.8847 0.9023 0.8952 7.2594 7.2367 0.8255 0.7903 0.8135 0.7937 0.8200 0.8085</array>
                     <array dataType="xsd:double" dictRef="o:za" size="26">16.0000 17.0000 17.0000 9.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 7.0000 7.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="26">0.2900 -0.4316 -0.4221 -0.4721 0.0324 0.0479 -0.1402 0.0359 -0.1604 0.0637 0.1037 0.1158 -0.2476 0.1182 0.0959 0.1153 0.0977 0.1048 -0.2594 -0.2367 0.1745 0.2097 0.1865 0.2063 0.1800 0.1915</array>
                     <array dataType="xsd:double" dictRef="o:va" size="26">5.1106 0.9969 1.0151 0.8377 3.2393 3.9892 3.9884 3.8359 4.0124 3.9784 1.0382 1.0060 3.9201 1.0051 1.0534 0.9965 1.0092 1.0046 3.3750 3.3639 1.0189 0.9991 1.0125 1.0029 1.0070 1.0013</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="26">4.4344 0.9925 1.0106 0.8326 3.2390 3.9891 3.9884 3.8359 4.0124 3.9784 1.0382 1.0060 3.9201 1.0051 1.0534 0.9965 1.0092 1.0046 3.3749 3.3638 1.0189 0.9991 1.0125 1.0029 1.0070 1.0013</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="26">0.6762 0.0044 0.0045 0.0050 0.0003 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 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="26">0.9025 0.9095 0.7649 0.5861 0.5335 0.5505 1.3396 1.3399 1.4909 0.9509 1.3751 0.9751 1.3773 0.9562 1.4980 0.9774 0.9424 0.9660 0.9884 0.9835 0.9367 0.9642 0.9583 0.9591 0.9356 0.9540</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="26">0 1 0 2 0 3 0 4 0 18 0 19 4 5 4 9 5 6 5 10 6 7 6 11 7 8 7 12 8 9 8 13 9 14 12 15 12 16 12 17 18 23 18 24 18 25 19 20 19 21 19 22</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="26">15.7137 17.4261 17.4265 9.4753 6.9540 5.9444 6.1464 5.9623 6.1621 5.9378 0.9005 0.8846 6.2480 0.8823 0.9035 0.8847 0.9024 0.8947 7.2553 7.2464 0.8233 0.7928 0.8097 0.7923 0.8222 0.8086</array>
                     <array dataType="xsd:double" dictRef="o:za" size="26">16.0000 17.0000 17.0000 9.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 7.0000 7.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="26">0.2863 -0.4261 -0.4265 -0.4753 0.0460 0.0556 -0.1464 0.0377 -0.1621 0.0622 0.0995 0.1154 -0.2480 0.1177 0.0965 0.1153 0.0976 0.1053 -0.2553 -0.2464 0.1767 0.2072 0.1903 0.2077 0.1778 0.1914</array>
                     <array dataType="xsd:double" dictRef="o:va" size="26">5.1035 1.0094 1.0082 0.8340 3.2346 3.9924 3.9998 3.8390 4.0151 3.9956 1.0411 1.0064 3.9202 1.0052 1.0437 0.9966 1.0095 1.0044 3.3653 3.3687 1.0152 1.0018 1.0047 1.0018 1.0125 1.0020</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="26">4.4352 1.0046 1.0036 0.8290 3.2343 3.9923 3.9998 3.8389 4.0151 3.9955 1.0411 1.0064 3.9202 1.0052 1.0437 0.9966 1.0095 1.0044 3.3653 3.3687 1.0152 1.0018 1.0047 1.0018 1.0125 1.0020</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="26">0.6683 0.0048 0.0046 0.0050 0.0003 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 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="26">0.9142 0.9090 0.7588 0.5836 0.5353 0.5459 1.3419 1.3407 1.4922 0.9480 1.3779 0.9747 1.3787 0.9557 1.4980 0.9767 0.9469 0.9663 0.9886 0.9831 0.9366 0.9615 0.9569 0.9600 0.9359 0.9562</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="26">0 1 0 2 0 3 0 4 0 18 0 19 4 5 4 9 5 6 5 10 6 7 6 11 7 8 7 12 8 9 8 13 9 14 12 15 12 16 12 17 18 23 18 24 18 25 19 20 19 21 19 22</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="26">15.7154 17.4326 17.4244 9.4759 6.9579 5.9574 6.1336 5.9634 6.1593 5.9362 0.8925 0.8846 6.2477 0.8820 0.9042 0.8841 0.9026 0.8944 7.2679 7.2376 0.8253 0.7890 0.8136 0.7918 0.8197 0.8067</array>
                     <array dataType="xsd:double" dictRef="o:za" size="26">16.0000 17.0000 17.0000 9.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 7.0000 7.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="26">0.2846 -0.4326 -0.4244 -0.4759 0.0421 0.0426 -0.1336 0.0366 -0.1593 0.0638 0.1075 0.1154 -0.2477 0.1180 0.0958 0.1159 0.0974 0.1056 -0.2679 -0.2376 0.1747 0.2110 0.1864 0.2082 0.1803 0.1933</array>
                     <array dataType="xsd:double" dictRef="o:va" size="26">5.1011 0.9954 1.0103 0.8339 3.2458 4.0030 3.9748 3.8422 4.0117 4.0007 1.0256 1.0060 3.9199 1.0050 1.0415 0.9966 1.0094 1.0044 3.3709 3.3625 1.0180 0.9987 1.0136 1.0023 1.0054 0.9993</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="26">4.4306 0.9908 1.0057 0.8289 3.2454 4.0028 3.9747 3.8421 4.0116 4.0005 1.0256 1.0060 3.9199 1.0050 1.0415 0.9966 1.0094 1.0044 3.3708 3.3624 1.0180 0.9987 1.0136 1.0023 1.0054 0.9993</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="26">0.6705 0.0046 0.0046 0.0050 0.0003 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 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="26">0.9084 0.9114 0.7587 0.5827 0.5300 0.5529 1.3438 1.3417 1.4841 0.9573 1.3760 0.9735 1.3794 0.9556 1.4949 0.9757 0.9486 0.9661 0.9884 0.9828 0.9359 0.9654 0.9559 0.9598 0.9347 0.9514</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="26">0 1 0 2 0 3 0 4 0 18 0 19 4 5 4 9 5 6 5 10 6 7 6 11 7 8 7 12 8 9 8 13 9 14 12 15 12 16 12 17 18 23 18 24 18 25 19 20 19 21 19 22</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="26">15.7182 17.4279 17.4283 9.4786 6.9444 5.9536 6.1356 5.9622 6.1541 5.9435 0.8969 0.8845 6.2479 0.8824 0.9018 0.8841 0.9023 0.8944 7.2652 7.2570 0.8219 0.7906 0.8072 0.7904 0.8201 0.8068</array>
                     <array dataType="xsd:double" dictRef="o:za" size="26">16.0000 17.0000 17.0000 9.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 7.0000 7.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="26">0.2818 -0.4279 -0.4283 -0.4786 0.0556 0.0464 -0.1356 0.0378 -0.1541 0.0565 0.1031 0.1155 -0.2479 0.1176 0.0982 0.1159 0.0977 0.1056 -0.2652 -0.2570 0.1781 0.2094 0.1928 0.2096 0.1799 0.1932</array>
                     <array dataType="xsd:double" dictRef="o:va" size="26">5.0869 1.0065 1.0052 0.8300 3.2503 4.0168 3.9808 3.8438 4.0012 4.0184 1.0258 1.0060 3.9195 1.0049 1.0285 0.9966 1.0095 1.0045 3.3608 3.3639 1.0131 1.0011 1.0024 1.0014 1.0101 1.0005</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="26">4.4247 1.0015 1.0004 0.8251 3.2499 4.0167 3.9808 3.8437 4.0012 4.0182 1.0258 1.0060 3.9195 1.0049 1.0284 0.9966 1.0095 1.0045 3.3607 3.3638 1.0131 1.0011 1.0024 1.0014 1.0101 1.0005</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="26">0.6622 0.0051 0.0048 0.0049 0.0003 0.0002 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 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="26">0.9215 0.9140 0.7522 0.5791 0.5336 0.5420 1.3514 1.3434 1.4830 0.9573 1.3786 0.9728 1.3787 0.9544 1.4913 0.9745 0.9568 0.9660 0.9884 0.9831 0.9351 0.9614 0.9545 0.9600 0.9350 0.9541</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="26">0 1 0 2 0 3 0 4 0 18 0 19 4 5 4 9 5 6 5 10 6 7 6 11 7 8 7 12 8 9 8 13 9 14 12 15 12 16 12 17 18 23 18 24 18 25 19 20 19 21 19 22</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="26">15.7189 17.4333 17.4258 9.4794 6.9492 5.9636 6.1231 5.9635 6.1502 5.9422 0.8929 0.8842 6.2475 0.8819 0.9029 0.8837 0.9025 0.8942 7.2779 7.2480 0.8240 0.7869 0.8116 0.7900 0.8172 0.8054</array>
                     <array dataType="xsd:double" dictRef="o:za" size="26">16.0000 17.0000 17.0000 9.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 7.0000 7.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="26">0.2811 -0.4333 -0.4258 -0.4794 0.0508 0.0364 -0.1231 0.0365 -0.1502 0.0578 0.1071 0.1158 -0.2475 0.1181 0.0971 0.1163 0.0975 0.1058 -0.2779 -0.2480 0.1760 0.2131 0.1884 0.2100 0.1828 0.1946</array>
                     <array dataType="xsd:double" dictRef="o:va" size="26">5.0832 0.9941 1.0078 0.8299 3.2635 4.0224 3.9539 3.8460 3.9963 4.0228 1.0153 1.0055 3.9191 1.0046 1.0275 0.9965 1.0094 1.0045 3.3673 3.3576 1.0161 0.9978 1.0119 1.0017 1.0029 0.9986</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="26">4.4185 0.9892 1.0030 0.8250 3.2631 4.0222 3.9539 3.8459 3.9963 4.0226 1.0153 1.0055 3.9191 1.0046 1.0275 0.9965 1.0094 1.0045 3.3672 3.3575 1.0161 0.9978 1.0119 1.0017 1.0029 0.9986</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="26">0.6647 0.0048 0.0048 0.0049 0.0003 0.0002 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 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="26">0.9138 0.9165 0.7519 0.5787 0.5291 0.5490 1.3550 1.3434 1.4748 0.9653 1.3764 0.9715 1.3785 0.9540 1.4884 0.9734 0.9587 0.9658 0.9883 0.9829 0.9340 0.9648 0.9540 0.9596 0.9337 0.9495</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="26">0 1 0 2 0 3 0 4 0 18 0 19 4 5 4 9 5 6 5 10 6 7 6 11 7 8 7 12 8 9 8 13 9 14 12 15 12 16 12 17 18 23 18 24 18 25 19 20 19 21 19 22</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="26">15.7239 17.4284 17.4290 9.4814 6.9371 5.9608 6.1318 5.9645 6.1306 5.9499 0.8994 0.8826 6.2483 0.8834 0.9056 0.8828 0.8971 0.8995 7.2699 7.2632 0.8206 0.7894 0.8061 0.7899 0.8180 0.8070</array>
                     <array dataType="xsd:double" dictRef="o:za" size="26">16.0000 17.0000 17.0000 9.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 7.0000 7.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="26">0.2761 -0.4284 -0.4290 -0.4814 0.0629 0.0392 -0.1318 0.0355 -0.1306 0.0501 0.1006 0.1174 -0.2483 0.1166 0.0944 0.1172 0.1029 0.1005 -0.2699 -0.2632 0.1794 0.2106 0.1939 0.2101 0.1820 0.1930</array>
                     <array dataType="xsd:double" dictRef="o:va" size="26">5.0734 1.0059 1.0046 0.8259 3.2762 4.0367 3.9658 3.8475 3.9768 4.0406 1.0182 1.0044 3.9177 1.0050 1.0201 0.9960 1.0058 1.0083 3.3568 3.3591 1.0130 1.0005 1.0008 1.0012 1.0091 0.9999</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="26">4.4155 1.0005 0.9995 0.8212 3.2759 4.0365 3.9657 3.8474 3.9767 4.0404 1.0182 1.0044 3.9177 1.0050 1.0201 0.9960 1.0058 1.0083 3.3567 3.3590 1.0130 1.0005 1.0008 1.0012 1.0091 0.9999</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="26">0.6579 0.0053 0.0051 0.0047 0.0003 0.0002 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 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="26">0.9289 0.9196 0.7458 0.5728 0.5319 0.5391 1.3575 1.3551 1.4807 0.9654 1.3747 0.9724 1.3808 0.9526 1.4790 0.9702 0.9663 0.9644 0.9847 0.9876 0.9333 0.9585 0.9563 0.9567 0.9335 0.9558</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="26">0 1 0 2 0 3 0 4 0 18 0 19 4 5 4 9 5 6 5 10 6 7 6 11 7 8 7 12 8 9 8 13 9 14 12 15 12 16 12 17 18 23 18 24 18 25 19 20 19 21 19 22</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="26">15.7255 17.4325 17.4267 9.4821 6.9417 5.9655 6.1231 5.9656 6.1269 5.9478 0.8998 0.8825 6.2478 0.8829 0.9075 0.8826 0.8972 0.8993 7.2792 7.2534 0.8228 0.7858 0.8103 0.7897 0.8145 0.8074</array>
                     <array dataType="xsd:double" dictRef="o:za" size="26">16.0000 17.0000 17.0000 9.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 7.0000 7.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="26">0.2745 -0.4325 -0.4267 -0.4821 0.0583 0.0345 -0.1231 0.0344 -0.1269 0.0522 0.1002 0.1175 -0.2478 0.1171 0.0925 0.1174 0.1028 0.1007 -0.2792 -0.2534 0.1772 0.2142 0.1897 0.2103 0.1855 0.1926</array>
                     <array dataType="xsd:double" dictRef="o:va" size="26">5.0719 0.9946 1.0071 0.8259 3.2864 4.0368 3.9457 3.8491 3.9724 4.0432 1.0136 1.0041 3.9171 1.0047 1.0206 0.9960 1.0058 1.0083 3.3661 3.3537 1.0164 0.9970 1.0100 1.0013 1.0013 0.9996</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="26">4.4111 0.9895 1.0021 0.8212 3.2861 4.0366 3.9457 3.8490 3.9723 4.0430 1.0136 1.0041 3.9171 1.0047 1.0206 0.9960 1.0058 1.0083 3.3660 3.3536 1.0164 0.9970 1.0100 1.0013 1.0013 0.9996</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="26">0.6608 0.0051 0.0050 0.0047 0.0003 0.0002 0.0000 0.0002 0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 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="26">0.9202 0.9219 0.7454 0.5725 0.5286 0.5462 1.3599 1.3545 1.4751 0.9708 1.3730 0.9713 1.3804 0.9521 1.4767 0.9694 0.9683 0.9643 0.9846 0.9875 0.9321 0.9623 0.9567 0.9563 0.9321 0.9518</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="26">0 1 0 2 0 3 0 4 0 18 0 19 4 5 4 9 5 6 5 10 6 7 6 11 7 8 7 12 8 9 8 13 9 14 12 15 12 16 12 17 18 23 18 24 18 25 19 20 19 21 19 22</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="26">15.7364 17.4287 17.4300 9.4837 6.9269 5.9589 6.1182 5.9667 6.1222 5.9506 0.9102 0.8829 6.2486 0.8825 0.9140 0.8823 0.8984 0.8975 7.2645 7.2572 0.8200 0.7896 0.8106 0.7905 0.8175 0.8113</array>
                     <array dataType="xsd:double" dictRef="o:za" size="26">16.0000 17.0000 17.0000 9.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 7.0000 7.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="26">0.2636 -0.4287 -0.4300 -0.4837 0.0731 0.0411 -0.1182 0.0333 -0.1222 0.0494 0.0898 0.1171 -0.2486 0.1175 0.0860 0.1177 0.1016 0.1025 -0.2645 -0.2572 0.1800 0.2104 0.1894 0.2095 0.1825 0.1887</array>
                     <array dataType="xsd:double" dictRef="o:va" size="26">5.0739 1.0053 1.0036 0.8225 3.3042 4.0481 3.9503 3.8506 3.9603 4.0495 1.0191 1.0044 3.9163 1.0042 1.0201 0.9959 1.0071 1.0069 3.3583 3.3596 1.0133 1.0000 1.0046 1.0006 1.0087 1.0030</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="26">4.4182 0.9997 0.9983 0.8181 3.3039 4.0479 3.9502 3.8505 3.9603 4.0493 1.0191 1.0044 3.9163 1.0042 1.0201 0.9959 1.0071 1.0069 3.3582 3.3595 1.0133 1.0000 1.0046 1.0006 1.0087 1.0030</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="26">0.6557 0.0055 0.0053 0.0045 0.0004 0.0002 0.0001 0.0002 0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 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="26">0.9321 0.9241 0.7398 0.5689 0.5329 0.5421 1.3662 1.3594 1.4738 0.9728 1.3760 0.9697 1.3777 0.9512 1.4764 0.9692 0.9735 0.9639 0.9865 0.9861 0.9313 0.9577 0.9593 0.9553 0.9307 0.9582</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="26">0 1 0 2 0 3 0 4 0 18 0 19 4 5 4 9 5 6 5 10 6 7 6 11 7 8 7 12 8 9 8 13 9 14 12 15 12 16 12 17 18 23 18 24 18 25 19 20 19 21 19 22</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="26">15.7385 17.4320 17.4278 9.4843 6.9310 5.9592 6.1141 5.9675 6.1195 5.9490 0.9133 0.8830 6.2481 0.8822 0.9154 0.8823 0.8986 0.8974 7.2698 7.2461 0.8221 0.7863 0.8153 0.7905 0.8141 0.8128</array>
                     <array dataType="xsd:double" dictRef="o:za" size="26">16.0000 17.0000 17.0000 9.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 7.0000 7.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="26">0.2615 -0.4320 -0.4278 -0.4843 0.0690 0.0408 -0.1141 0.0325 -0.1195 0.0510 0.0867 0.1170 -0.2481 0.1178 0.0846 0.1177 0.1014 0.1026 -0.2698 -0.2461 0.1779 0.2137 0.1847 0.2095 0.1859 0.1872</array>
                     <array dataType="xsd:double" dictRef="o:va" size="26">5.0755 0.9954 1.0059 0.8227 3.3106 4.0417 3.9403 3.8522 3.9571 4.0517 1.0193 1.0044 3.9159 1.0040 1.0211 0.9959 1.0070 1.0070 3.3695 3.3545 1.0166 0.9968 1.0144 1.0007 1.0009 1.0033</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="26">4.4166 0.9902 1.0006 0.8182 3.3102 4.0415 3.9402 3.8520 3.9570 4.0515 1.0193 1.0044 3.9159 1.0040 1.0211 0.9959 1.0070 1.0070 3.3694 3.3545 1.0166 0.9968 1.0144 1.0007 1.0009 1.0033</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="26">0.6589 0.0052 0.0053 0.0045 0.0004 0.0002 0.0001 0.0002 0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 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="26">0.9220 0.9261 0.7396 0.5688 0.5310 0.5496 1.3656 1.3592 1.4711 0.9757 1.3754 0.9688 1.3772 0.9510 1.4745 0.9689 0.9753 0.9638 0.9864 0.9860 0.9303 0.9621 0.9600 0.9554 0.9295 0.9541</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="26">0 1 0 2 0 3 0 4 0 18 0 19 4 5 4 9 5 6 5 10 6 7 6 11 7 8 7 12 8 9 8 13 9 14 12 15 12 16 12 17 18 23 18 24 18 25 19 20 19 21 19 22</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="26">15.7481 17.4302 17.4300 9.4847 6.9141 5.9515 6.1145 5.9681 6.1166 5.9521 0.9216 0.8827 6.2491 0.8824 0.9218 0.8819 0.8983 0.8975 7.2512 7.2519 0.8170 0.7911 0.8177 0.7911 0.8171 0.8178</array>
                     <array dataType="xsd:double" dictRef="o:za" size="26">16.0000 17.0000 17.0000 9.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 7.0000 7.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="26">0.2519 -0.4302 -0.4300 -0.4847 0.0859 0.0485 -0.1145 0.0319 -0.1166 0.0479 0.0784 0.1173 -0.2491 0.1176 0.0782 0.1181 0.1017 0.1025 -0.2512 -0.2519 0.1830 0.2089 0.1823 0.2089 0.1829 0.1822</array>
                     <array dataType="xsd:double" dictRef="o:va" size="26">5.0787 1.0032 1.0032 0.8217 3.3185 4.0513 3.9495 3.8527 3.9501 4.0518 1.0238 1.0042 3.9158 1.0041 1.0238 0.9960 1.0072 1.0066 3.3632 3.3640 1.0084 0.9997 1.0100 0.9999 1.0086 1.0106</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="26">4.4241 0.9976 0.9977 0.8173 3.3181 4.0511 3.9495 3.8525 3.9501 4.0516 1.0237 1.0042 3.9158 1.0041 1.0238 0.9960 1.0072 1.0066 3.3632 3.3639 1.0084 0.9997 1.0100 0.9999 1.0086 1.0106</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="26">0.6545 0.0056 0.0056 0.0044 0.0004 0.0002 0.0001 0.0002 0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 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="26">0.9278 0.9278 0.7379 0.5656 0.5420 0.5411 1.3652 1.3650 1.4735 0.9772 1.3771 0.9683 1.3766 0.9504 1.4742 0.9688 0.9773 0.9639 0.9867 0.9860 0.9296 0.9598 0.9575 0.9596 0.9299 0.9582</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="26">0 1 0 2 0 3 0 4 0 18 0 19 4 5 4 9 5 6 5 10 6 7 6 11 7 8 7 12 8 9 8 13 9 14 12 15 12 16 12 17 18 23 18 24 18 25 19 20 19 21 19 22</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="26">15.7456 17.4327 17.4281 9.4848 6.9161 5.9508 6.1151 5.9682 6.1171 5.9537 0.9220 0.8828 6.2488 0.8822 0.9194 0.8821 0.8984 0.8974 7.2593 7.2417 0.8181 0.7892 0.8228 0.7922 0.8132 0.8179</array>
                     <array dataType="xsd:double" dictRef="o:za" size="26">16.0000 17.0000 17.0000 9.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 7.0000 7.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="26">0.2544 -0.4327 -0.4281 -0.4848 0.0839 0.0492 -0.1151 0.0318 -0.1171 0.0463 0.0780 0.1172 -0.2488 0.1178 0.0806 0.1179 0.1016 0.1026 -0.2593 -0.2417 0.1819 0.2108 0.1772 0.2078 0.1868 0.1821</array>
                     <array dataType="xsd:double" dictRef="o:va" size="26">5.0766 0.9960 1.0050 0.8223 3.3169 4.0442 3.9498 3.8531 3.9531 4.0585 1.0230 1.0043 3.9156 1.0039 1.0236 0.9960 1.0071 1.0066 3.3716 3.3547 1.0109 0.9982 1.0212 1.0014 1.0007 1.0091</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="26">4.4188 0.9907 0.9995 0.8178 3.3166 4.0440 3.9497 3.8529 3.9531 4.0583 1.0230 1.0043 3.9156 1.0039 1.0236 0.9960 1.0071 1.0066 3.3715 3.3546 1.0109 0.9982 1.0212 1.0014 1.0007 1.0091</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="26">0.6577 0.0052 0.0055 0.0045 0.0004 0.0002 0.0001 0.0002 0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 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="26">0.9177 0.9288 0.7381 0.5654 0.5390 0.5473 1.3617 1.3672 1.4746 0.9770 1.3771 0.9679 1.3765 0.9506 1.4745 0.9689 0.9763 0.9640 0.9866 0.9859 0.9294 0.9635 0.9575 0.9598 0.9296 0.9528</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="26">0 1 0 2 0 3 0 4 0 18 0 19 4 5 4 9 5 6 5 10 6 7 6 11 7 8 7 12 8 9 8 13 9 14 12 15 12 16 12 17 18 23 18 24 18 25 19 20 19 21 19 22</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="26">15.7372 17.4305 17.4287 9.4837 6.9238 5.9541 6.1268 5.9665 6.1143 5.9538 0.9116 0.8817 6.2482 0.8836 0.9155 0.8829 0.8943 0.9010 7.2582 7.2619 0.8109 0.7908 0.8187 0.7902 0.8123 0.8190</array>
                     <array dataType="xsd:double" dictRef="o:za" size="26">16.0000 17.0000 17.0000 9.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 7.0000 7.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="26">0.2628 -0.4305 -0.4287 -0.4837 0.0762 0.0459 -0.1268 0.0335 -0.1143 0.0462 0.0884 0.1183 -0.2482 0.1164 0.0845 0.1171 0.1057 0.0990 -0.2582 -0.2619 0.1891 0.2092 0.1813 0.2098 0.1877 0.1810</array>
                     <array dataType="xsd:double" dictRef="o:va" size="26">5.0742 1.0028 1.0054 0.8229 3.3040 4.0461 3.9552 3.8516 3.9518 4.0517 1.0198 1.0038 3.9163 1.0047 1.0194 0.9966 1.0044 1.0091 3.3576 3.3619 1.0037 1.0005 1.0092 1.0002 1.0060 1.0115</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="26">4.4189 0.9974 0.9999 0.8184 3.3037 4.0459 3.9552 3.8515 3.9517 4.0515 1.0198 1.0038 3.9163 1.0047 1.0194 0.9966 1.0044 1.0091 3.3576 3.3618 1.0037 1.0005 1.0092 1.0002 1.0060 1.0115</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="26">0.6552 0.0055 0.0055 0.0045 0.0004 0.0002 0.0001 0.0002 0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 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="26">0.9253 0.9307 0.7402 0.5688 0.5395 0.5368 1.3596 1.3656 1.4785 0.9726 1.3741 0.9710 1.3796 0.9510 1.4717 0.9681 0.9749 0.9655 0.9829 0.9884 0.9309 0.9575 0.9568 0.9582 0.9312 0.9583</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="26">0 1 0 2 0 3 0 4 0 18 0 19 4 5 4 9 5 6 5 10 6 7 6 11 7 8 7 12 8 9 8 13 9 14 12 15 12 16 12 17 18 23 18 24 18 25 19 20 19 21 19 22</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="26">15.7334 17.4321 17.4271 9.4833 6.9235 5.9539 6.1303 5.9656 6.1189 5.9560 0.9095 0.8819 6.2480 0.8836 0.9117 0.8833 0.8944 0.9011 7.2680 7.2517 0.8113 0.7900 0.8229 0.7924 0.8076 0.8182</array>
                     <array dataType="xsd:double" dictRef="o:za" size="26">16.0000 17.0000 17.0000 9.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 7.0000 7.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="26">0.2666 -0.4321 -0.4271 -0.4833 0.0765 0.0461 -0.1303 0.0344 -0.1189 0.0440 0.0905 0.1181 -0.2480 0.1164 0.0883 0.1167 0.1056 0.0989 -0.2680 -0.2517 0.1887 0.2100 0.1771 0.2076 0.1924 0.1818</array>
                     <array dataType="xsd:double" dictRef="o:va" size="26">5.0719 0.9976 1.0068 0.8239 3.2947 4.0406 3.9602 3.8504 3.9615 4.0575 1.0173 1.0039 3.9166 1.0048 1.0210 0.9966 1.0044 1.0091 3.3647 3.3506 1.0053 1.0001 1.0196 1.0031 0.9975 1.0093</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="26">4.4136 0.9925 1.0013 0.8193 3.2943 4.0404 3.9601 3.8502 3.9615 4.0573 1.0173 1.0039 3.9166 1.0048 1.0210 0.9965 1.0044 1.0091 3.3646 3.3505 1.0053 1.0001 1.0196 1.0031 0.9975 1.0093</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="26">0.6584 0.0051 0.0055 0.0046 0.0003 0.0002 0.0001 0.0002 0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 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="26">0.9173 0.9305 0.7409 0.5683 0.5357 0.5420 1.3550 1.3681 1.4812 0.9714 1.3740 0.9711 1.3800 0.9516 1.4739 0.9689 0.9709 0.9657 0.9828 0.9882 0.9316 0.9603 0.9571 0.9581 0.9317 0.9530</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="26">0 1 0 2 0 3 0 4 0 18 0 19 4 5 4 9 5 6 5 10 6 7 6 11 7 8 7 12 8 9 8 13 9 14 12 15 12 16 12 17 18 23 18 24 18 25 19 20 19 21 19 22</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="26">15.7227 17.4306 17.4277 9.4816 6.9375 5.9549 6.1328 5.9646 6.1277 5.9536 0.9010 0.8829 6.2493 0.8836 0.9047 0.8826 0.8970 0.8991 7.2624 7.2707 0.8060 0.7904 0.8190 0.7894 0.8084 0.8199</array>
                     <array dataType="xsd:double" dictRef="o:za" size="26">16.0000 17.0000 17.0000 9.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 7.0000 7.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="26">0.2773 -0.4306 -0.4277 -0.4816 0.0625 0.0451 -0.1328 0.0354 -0.1277 0.0464 0.0990 0.1171 -0.2493 0.1164 0.0953 0.1174 0.1030 0.1009 -0.2624 -0.2707 0.1940 0.2096 0.1810 0.2106 0.1916 0.1801</array>
                     <array dataType="xsd:double" dictRef="o:va" size="26">5.0719 1.0022 1.0066 0.8261 3.2756 4.0342 3.9703 3.8465 3.9683 4.0398 1.0205 1.0047 3.9176 1.0047 1.0174 0.9961 1.0062 1.0074 3.3558 3.3612 0.9995 1.0014 1.0083 1.0004 1.0038 1.0124</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="26">4.4140 0.9970 1.0013 0.8214 3.2753 4.0340 3.9703 3.8464 3.9682 4.0396 1.0205 1.0047 3.9176 1.0047 1.0174 0.9961 1.0062 1.0074 3.3558 3.3611 0.9995 1.0014 1.0083 1.0004 1.0038 1.0124</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="26">0.6579 0.0052 0.0053 0.0047 0.0003 0.0002 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 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="26">0.9194 0.9273 0.7456 0.5746 0.5388 0.5331 1.3551 1.3555 1.4816 0.9637 1.3761 0.9724 1.3788 0.9525 1.4768 0.9712 0.9692 0.9645 0.9856 0.9868 0.9332 0.9542 0.9579 0.9555 0.9335 0.9603</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="26">0 1 0 2 0 3 0 4 0 18 0 19 4 5 4 9 5 6 5 10 6 7 6 11 7 8 7 12 8 9 8 13 9 14 12 15 12 16 12 17 18 23 18 24 18 25 19 20 19 21 19 22</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="26">15.7214 17.4311 17.4262 9.4812 6.9335 5.9540 6.1376 5.9635 6.1369 5.9511 0.8999 0.8832 6.2490 0.8836 0.9053 0.8832 0.8973 0.8993 7.2687 7.2574 0.8074 0.7901 0.8228 0.7924 0.8047 0.8193</array>
                     <array dataType="xsd:double" dictRef="o:za" size="26">16.0000 17.0000 17.0000 9.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 7.0000 7.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="26">0.2786 -0.4311 -0.4262 -0.4812 0.0665 0.0460 -0.1376 0.0365 -0.1369 0.0489 0.1001 0.1168 -0.2490 0.1164 0.0947 0.1168 0.1027 0.1007 -0.2687 -0.2574 0.1926 0.2099 0.1772 0.2076 0.1953 0.1807</array>
                     <array dataType="xsd:double" dictRef="o:va" size="26">5.0723 0.9984 1.0077 0.8273 3.2612 4.0278 3.9772 3.8451 3.9857 4.0396 1.0206 1.0048 3.9180 1.0051 1.0255 0.9961 1.0062 1.0075 3.3645 3.3517 1.0018 1.0012 1.0178 1.0034 0.9959 1.0103</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="26">4.4111 0.9937 1.0025 0.8224 3.2609 4.0276 3.9772 3.8450 3.9857 4.0394 1.0206 1.0048 3.9180 1.0051 1.0255 0.9961 1.0062 1.0075 3.3645 3.3517 1.0018 1.0012 1.0178 1.0034 0.9959 1.0103</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="26">0.6612 0.0048 0.0052 0.0049 0.0003 0.0002 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 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="26">0.9113 0.9258 0.7463 0.5738 0.5359 0.5388 1.3503 1.3565 1.4847 0.9623 1.3762 0.9727 1.3796 0.9533 1.4820 0.9722 0.9620 0.9647 0.9856 0.9867 0.9342 0.9574 0.9586 0.9559 0.9340 0.9557</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="26">0 1 0 2 0 3 0 4 0 18 0 19 4 5 4 9 5 6 5 10 6 7 6 11 7 8 7 12 8 9 8 13 9 14 12 15 12 16 12 17 18 23 18 24 18 25 19 20 19 21 19 22</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="26">15.7176 17.4288 17.4261 9.4788 6.9430 5.9499 6.1477 5.9623 6.1425 5.9477 0.9000 0.8833 6.2490 0.8839 0.9016 0.8832 0.8976 0.8994 7.2547 7.2651 0.8055 0.7912 0.8206 0.7903 0.8080 0.8222</array>
                     <array dataType="xsd:double" dictRef="o:za" size="26">16.0000 17.0000 17.0000 9.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 7.0000 7.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="26">0.2824 -0.4288 -0.4261 -0.4788 0.0570 0.0501 -0.1477 0.0377 -0.1425 0.0523 0.1000 0.1167 -0.2490 0.1161 0.0984 0.1168 0.1024 0.1006 -0.2547 -0.2651 0.1945 0.2088 0.1794 0.2097 0.1920 0.1778</array>
                     <array dataType="xsd:double" dictRef="o:va" size="26">5.0848 1.0049 1.0093 0.8293 3.2458 4.0147 3.9951 3.8424 3.9929 4.0209 1.0322 1.0054 3.9187 1.0053 1.0267 0.9960 1.0065 1.0074 3.3588 3.3640 0.9979 1.0018 1.0107 1.0011 1.0026 1.0158</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="26">4.4228 1.0000 1.0043 0.8245 3.2454 4.0146 3.9951 3.8423 3.9929 4.0208 1.0322 1.0054 3.9187 1.0053 1.0267 0.9960 1.0065 1.0074 3.3588 3.3639 0.9979 1.0018 1.0107 1.0011 1.0026 1.0158</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="26">0.6620 0.0049 0.0050 0.0049 0.0003 0.0001 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 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="26">0.9142 0.9215 0.7516 0.5770 0.5409 0.5342 1.3474 1.3472 1.4912 0.9532 1.3769 0.9745 1.3804 0.9540 1.4847 0.9734 0.9595 0.9646 0.9861 0.9867 0.9348 0.9559 0.9574 0.9571 0.9356 0.9599</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="26">0 1 0 2 0 3 0 4 0 18 0 19 4 5 4 9 5 6 5 10 6 7 6 11 7 8 7 12 8 9 8 13 9 14 12 15 12 16 12 17 18 23 18 24 18 25 19 20 19 21 19 22</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="26">15.7169 17.4285 17.4241 9.4786 6.9384 5.9473 6.1527 5.9611 6.1542 5.9401 0.9004 0.8834 6.2488 0.8838 0.9072 0.8839 0.8979 0.8995 7.2591 7.2492 0.8077 0.7911 0.8254 0.7934 0.8059 0.8214</array>
                     <array dataType="xsd:double" dictRef="o:za" size="26">16.0000 17.0000 17.0000 9.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 7.0000 7.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="26">0.2831 -0.4285 -0.4241 -0.4786 0.0616 0.0527 -0.1527 0.0389 -0.1542 0.0599 0.0996 0.1166 -0.2488 0.1162 0.0928 0.1161 0.1021 0.1005 -0.2591 -0.2492 0.1923 0.2089 0.1746 0.2066 0.1941 0.1786</array>
                     <array dataType="xsd:double" dictRef="o:va" size="26">5.0861 1.0029 1.0111 0.8307 3.2323 4.0065 4.0026 3.8402 4.0114 4.0143 1.0351 1.0055 3.9190 1.0058 1.0409 0.9961 1.0065 1.0075 3.3680 3.3557 1.0010 1.0016 1.0213 1.0038 0.9966 1.0136</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="26">4.4203 0.9984 1.0061 0.8256 3.2319 4.0064 4.0026 3.8402 4.0114 4.0142 1.0351 1.0055 3.9190 1.0058 1.0409 0.9961 1.0065 1.0075 3.3680 3.3556 1.0010 1.0016 1.0213 1.0038 0.9966 1.0136</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="26">0.6658 0.0045 0.0050 0.0050 0.0003 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 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="26">0.9037 0.9200 0.7522 0.5767 0.5389 0.5411 1.3423 1.3485 1.4950 0.9512 1.3769 0.9748 1.3809 0.9546 1.4910 0.9746 0.9503 0.9648 0.9861 0.9866 0.9358 0.9594 0.9580 0.9582 0.9358 0.9552</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="26">0 1 0 2 0 3 0 4 0 18 0 19 4 5 4 9 5 6 5 10 6 7 6 11 7 8 7 12 8 9 8 13 9 14 12 15 12 16 12 17 18 23 18 24 18 25 19 20 19 21 19 22</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="26">15.7150 17.4269 17.4252 9.4751 6.9508 5.9438 6.1554 5.9619 6.1514 5.9420 0.9019 0.8832 6.2488 0.8837 0.9026 0.8839 0.8981 0.8993 7.2501 7.2544 0.8077 0.7926 0.8221 0.7918 0.8091 0.8230</array>
                     <array dataType="xsd:double" dictRef="o:za" size="26">16.0000 17.0000 17.0000 9.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 7.0000 7.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="26">0.2850 -0.4269 -0.4252 -0.4751 0.0492 0.0562 -0.1554 0.0381 -0.1514 0.0580 0.0981 0.1168 -0.2488 0.1163 0.0974 0.1161 0.1019 0.1007 -0.2501 -0.2544 0.1923 0.2074 0.1779 0.2082 0.1909 0.1770</array>
                     <array dataType="xsd:double" dictRef="o:va" size="26">5.1022 1.0081 1.0106 0.8333 3.2326 3.9942 4.0080 3.8375 4.0068 3.9999 1.0437 1.0057 3.9194 1.0057 1.0401 0.9961 1.0067 1.0073 3.3641 3.3681 1.0007 1.0022 1.0133 1.0014 1.0032 1.0160</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="26">4.4343 1.0034 1.0059 0.8283 3.2322 3.9941 4.0080 3.8374 4.0068 3.9998 1.0437 1.0057 3.9194 1.0057 1.0401 0.9961 1.0067 1.0073 3.3640 3.3680 1.0007 1.0022 1.0133 1.0014 1.0032 1.0160</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="26">0.6680 0.0047 0.0047 0.0050 0.0003 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 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="26">0.9104 0.9148 0.7582 0.5823 0.5405 0.5396 1.3413 1.3421 1.4967 0.9468 1.3772 0.9760 1.3794 0.9550 1.4921 0.9755 0.9504 0.9648 0.9866 0.9866 0.9360 0.9575 0.9587 0.9581 0.9361 0.9599</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="26">0 1 0 2 0 3 0 4 0 18 0 19 4 5 4 9 5 6 5 10 6 7 6 11 7 8 7 12 8 9 8 13 9 14 12 15 12 16 12 17 18 23 18 24 18 25 19 20 19 21 19 22</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="26">15.7143 17.4259 17.4230 9.4744 6.9523 5.9427 6.1567 5.9615 6.1572 5.9377 0.9017 0.8831 6.2487 0.8835 0.9082 0.8845 0.8984 0.8993 7.2553 7.2382 0.8101 0.7921 0.8275 0.7947 0.8073 0.8217</array>
                     <array dataType="xsd:double" dictRef="o:za" size="26">16.0000 17.0000 17.0000 9.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 7.0000 7.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="26">0.2857 -0.4259 -0.4230 -0.4744 0.0477 0.0573 -0.1567 0.0385 -0.1572 0.0623 0.0983 0.1169 -0.2487 0.1165 0.0918 0.1155 0.1016 0.1007 -0.2553 -0.2382 0.1899 0.2079 0.1725 0.2053 0.1927 0.1783</array>
                     <array dataType="xsd:double" dictRef="o:va" size="26">5.1053 1.0078 1.0127 0.8347 3.2291 3.9850 4.0096 3.8343 4.0140 3.9883 1.0464 1.0056 3.9195 1.0060 1.0561 0.9961 1.0067 1.0073 3.3731 3.3597 1.0042 1.0016 1.0249 1.0039 0.9976 1.0135</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="26">4.4326 1.0035 1.0080 0.8296 3.2288 3.9849 4.0096 3.8342 4.0140 3.9882 1.0464 1.0056 3.9195 1.0060 1.0561 0.9961 1.0067 1.0073 3.3730 3.3597 1.0042 1.0016 1.0249 1.0039 0.9976 1.0135</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="26">0.6726 0.0043 0.0047 0.0051 0.0003 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 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="26">0.8995 0.9143 0.7594 0.5833 0.5382 0.5473 1.3366 1.3457 1.4983 0.9457 1.3764 0.9762 1.3786 0.9554 1.4943 0.9768 0.9429 0.9650 0.9866 0.9865 0.9369 0.9611 0.9592 0.9591 0.9358 0.9548</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="26">0 1 0 2 0 3 0 4 0 18 0 19 4 5 4 9 5 6 5 10 6 7 6 11 7 8 7 12 8 9 8 13 9 14 12 15 12 16 12 17 18 23 18 24 18 25 19 20 19 21 19 22</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="26">15.7089 17.4258 17.4254 9.4711 6.9694 5.9435 6.1504 5.9648 6.1489 5.9441 0.9009 0.8830 6.2488 0.8832 0.9014 0.8845 0.8988 0.8990 7.2440 7.2450 0.8114 0.7949 0.8229 0.7947 0.8121 0.8231</array>
                     <array dataType="xsd:double" dictRef="o:za" size="26">16.0000 17.0000 17.0000 9.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 7.0000 7.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="26">0.2911 -0.4258 -0.4254 -0.4711 0.0306 0.0565 -0.1504 0.0352 -0.1489 0.0559 0.0991 0.1170 -0.2488 0.1168 0.0986 0.1155 0.1012 0.1010 -0.2440 -0.2450 0.1886 0.2051 0.1771 0.2053 0.1879 0.1769</array>
                     <array dataType="xsd:double" dictRef="o:va" size="26">5.1179 1.0098 1.0102 0.8380 3.2407 3.9731 4.0023 3.8314 4.0012 3.9758 1.0524 1.0056 3.9198 1.0056 1.0513 0.9961 1.0071 1.0069 3.3699 3.3709 1.0066 1.0027 1.0134 1.0024 1.0076 1.0140</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="26">4.4419 1.0053 1.0057 0.8330 3.2404 3.9730 4.0023 3.8314 4.0012 3.9757 1.0524 1.0056 3.9198 1.0056 1.0513 0.9961 1.0071 1.0069 3.3698 3.3709 1.0066 1.0027 1.0134 1.0024 1.0076 1.0140</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="26">0.6760 0.0045 0.0045 0.0050 0.0003 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 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="26">0.9065 0.9075 0.7653 0.5910 0.5425 0.5430 1.3393 1.3392 1.4954 0.9437 1.3760 0.9771 1.3752 0.9555 1.4943 0.9775 0.9452 0.9650 0.9873 0.9862 0.9367 0.9562 0.9623 0.9563 0.9366 0.9625</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="26">0 1 0 2 0 3 0 4 0 18 0 19 4 5 4 9 5 6 5 10 6 7 6 11 7 8 7 12 8 9 8 13 9 14 12 15 12 16 12 17 18 23 18 24 18 25 19 20 19 21 19 22</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="26">15.7075 17.4239 17.4233 9.4705 6.9752 5.9447 6.1487 5.9647 6.1482 5.9478 0.8995 0.8829 6.2487 0.8830 0.9039 0.8852 0.8990 0.8990 7.2512 7.2319 0.8138 0.7935 0.8266 0.7973 0.8084 0.8217</array>
                     <array dataType="xsd:double" dictRef="o:za" size="26">16.0000 17.0000 17.0000 9.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 7.0000 7.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="26">0.2925 -0.4239 -0.4233 -0.4705 0.0248 0.0553 -0.1487 0.0353 -0.1482 0.0522 0.1005 0.1171 -0.2487 0.1170 0.0961 0.1148 0.1010 0.1010 -0.2512 -0.2319 0.1862 0.2065 0.1734 0.2027 0.1916 0.1783</array>
                     <array dataType="xsd:double" dictRef="o:va" size="26">5.1180 1.0108 1.0126 0.8394 3.2431 3.9643 3.9987 3.8271 3.9970 3.9625 1.0544 1.0056 3.9195 1.0057 1.0665 0.9962 1.0071 1.0069 3.3782 3.3623 1.0101 1.0013 1.0234 1.0046 0.9997 1.0117</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="26">4.4378 1.0067 1.0082 0.8342 3.2428 3.9642 3.9987 3.8271 3.9970 3.9625 1.0544 1.0056 3.9195 1.0057 1.0665 0.9962 1.0071 1.0069 3.3781 3.3623 1.0101 1.0013 1.0234 1.0046 0.9996 1.0117</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="26">0.6802 0.0041 0.0044 0.0051 0.0003 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 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="26">0.8973 0.9073 0.7666 0.5920 0.5392 0.5494 1.3355 1.3441 1.4948 0.9432 1.3746 0.9772 1.3731 0.9555 1.4921 0.9787 0.9400 0.9652 0.9872 0.9861 0.9374 0.9600 0.9624 0.9569 0.9359 0.9575</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="26">0 1 0 2 0 3 0 4 0 18 0 19 4 5 4 9 5 6 5 10 6 7 6 11 7 8 7 12 8 9 8 13 9 14 12 15 12 16 12 17 18 23 18 24 18 25 19 20 19 21 19 22</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="26">15.7027 17.4239 17.4243 9.4665 6.9940 5.9517 6.1394 5.9670 6.1406 5.9550 0.8966 0.8826 6.2484 0.8826 0.8972 0.8852 0.8993 0.8988 7.2395 7.2386 0.8144 0.7962 0.8227 0.7967 0.8138 0.8224</array>
                     <array dataType="xsd:double" dictRef="o:za" size="26">16.0000 17.0000 17.0000 9.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 7.0000 7.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="26">0.2973 -0.4239 -0.4243 -0.4665 0.0060 0.0483 -0.1394 0.0330 -0.1406 0.0450 0.1034 0.1174 -0.2484 0.1174 0.1028 0.1148 0.1007 0.1012 -0.2395 -0.2386 0.1856 0.2038 0.1773 0.2033 0.1862 0.1776</array>
                     <array dataType="xsd:double" dictRef="o:va" size="26">5.1273 1.0135 1.0127 0.8420 3.2544 3.9542 3.9819 3.8218 3.9819 3.9540 1.0594 1.0054 3.9195 1.0053 1.0606 0.9963 1.0075 1.0066 3.3716 3.3701 1.0109 1.0026 1.0135 1.0031 1.0098 1.0129</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="26">4.4426 1.0091 1.0083 0.8370 3.2540 3.9542 3.9819 3.8218 3.9819 3.9540 1.0594 1.0054 3.9195 1.0053 1.0606 0.9963 1.0075 1.0066 3.3716 3.3701 1.0109 1.0026 1.0135 1.0031 1.0098 1.0129</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="26">0.6847 0.0043 0.0043 0.0050 0.0003 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 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="26">0.9048 0.9040 0.7729 0.5942 0.5432 0.5429 1.3414 1.3388 1.4877 0.9436 1.3725 0.9783 1.3689 0.9552 1.4902 0.9793 0.9441 0.9653 0.9877 0.9858 0.9372 0.9555 0.9638 0.9552 0.9374 0.9633</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="26">0 1 0 2 0 3 0 4 0 18 0 19 4 5 4 9 5 6 5 10 6 7 6 11 7 8 7 12 8 9 8 13 9 14 12 15 12 16 12 17 18 23 18 24 18 25 19 20 19 21 19 22</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="26">15.7020 17.4214 17.4221 9.4658 7.0011 5.9548 6.1359 5.9672 6.1359 5.9656 0.8945 0.8825 6.2482 0.8823 0.8959 0.8858 0.8995 0.8988 7.2474 7.2282 0.8167 0.7938 0.8253 0.7991 0.8091 0.8211</array>
                     <array dataType="xsd:double" dictRef="o:za" size="26">16.0000 17.0000 17.0000 9.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 7.0000 7.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="26">0.2980 -0.4214 -0.4221 -0.4658 -0.0011 0.0452 -0.1359 0.0328 -0.1359 0.0344 0.1055 0.1175 -0.2482 0.1177 0.1041 0.1142 0.1005 0.1012 -0.2474 -0.2282 0.1833 0.2062 0.1747 0.2009 0.1909 0.1789</array>
                     <array dataType="xsd:double" dictRef="o:va" size="26">5.1256 1.0153 1.0155 0.8434 3.2575 3.9467 3.9754 3.8166 3.9696 3.9396 1.0610 1.0053 3.9190 1.0051 1.0737 0.9964 1.0074 1.0066 3.3794 3.3604 1.0144 1.0003 1.0221 1.0051 1.0007 1.0105</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="26">4.4373 1.0113 1.0113 0.8383 3.2572 3.9467 3.9754 3.8166 3.9696 3.9396 1.0610 1.0053 3.9190 1.0051 1.0737 0.9964 1.0074 1.0066 3.3793 3.3603 1.0144 1.0003 1.0221 1.0051 1.0007 1.0105</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="26">0.6883 0.0040 0.0043 0.0051 0.0003 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 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="27">0.8966 0.9048 0.7742 0.5944 0.5393 0.5481 0.1003 1.3379 1.3438 1.4858 0.9435 1.3705 0.9783 1.3657 0.9550 1.4843 0.9805 0.9403 0.9655 0.9877 0.9858 0.9378 0.9594 0.9638 0.9554 0.9363 0.9584</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="27">0 1 0 2 0 3 0 4 0 18 0 19 1 14 4 5 4 9 5 6 5 10 6 7 6 11 7 8 7 12 8 9 8 13 9 14 12 15 12 16 12 17 18 23 18 24 18 25 19 20 19 21 19 22</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="26">15.7018 17.4202 17.4208 9.4616 7.0146 5.9664 6.1288 5.9686 6.1292 5.9697 0.8913 0.8817 6.2487 0.8819 0.8915 0.8856 0.8989 0.8992 7.2388 7.2372 0.8135 0.7969 0.8216 0.7974 0.8127 0.8212</array>
                     <array dataType="xsd:double" dictRef="o:za" size="26">16.0000 17.0000 17.0000 9.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 7.0000 7.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="26">0.2982 -0.4202 -0.4208 -0.4616 -0.0146 0.0336 -0.1288 0.0314 -0.1292 0.0303 0.1087 0.1183 -0.2487 0.1181 0.1085 0.1144 0.1011 0.1008 -0.2388 -0.2372 0.1865 0.2031 0.1784 0.2026 0.1873 0.1788</array>
                     <array dataType="xsd:double" dictRef="o:va" size="26">5.1317 1.0205 1.0192 0.8450 3.2609 3.9360 3.9586 3.8089 3.9575 3.9355 1.0684 1.0047 3.9189 1.0048 1.0693 0.9964 1.0071 1.0069 3.3695 3.3675 1.0094 1.0024 1.0144 1.0028 1.0080 1.0134</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="26">4.4401 1.0162 1.0150 0.8402 3.2605 3.9360 3.9586 3.8089 3.9575 3.9354 1.0684 1.0047 3.9189 1.0048 1.0693 0.9964 1.0071 1.0069 3.3694 3.3674 1.0094 1.0024 1.0144 1.0028 1.0080 1.0134</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="26">0.6916 0.0043 0.0042 0.0048 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 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="26">0.9065 0.9055 0.7800 0.5913 0.5409 0.5411 1.3426 1.3416 1.4800 0.9437 1.3656 0.9800 1.3632 0.9544 1.4807 0.9807 0.9444 0.9653 0.9876 0.9864 0.9372 0.9574 0.9621 0.9572 0.9370 0.9615</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="26">0 1 0 2 0 3 0 4 0 18 0 19 4 5 4 9 5 6 5 10 6 7 6 11 7 8 7 12 8 9 8 13 9 14 12 15 12 16 12 17 18 23 18 24 18 25 19 20 19 21 19 22</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="26">15.7024 17.4191 17.4182 9.4610 7.0210 5.9695 6.1255 5.9688 6.1235 5.9820 0.8891 0.8816 6.2490 0.8815 0.8877 0.8859 0.8990 0.8992 7.2461 7.2276 0.8158 0.7940 0.8243 0.7996 0.8091 0.8195</array>
                     <array dataType="xsd:double" dictRef="o:za" size="26">16.0000 17.0000 17.0000 9.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 7.0000 7.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="26">0.2976 -0.4191 -0.4182 -0.4610 -0.0210 0.0305 -0.1255 0.0312 -0.1235 0.0180 0.1109 0.1184 -0.2490 0.1185 0.1123 0.1141 0.1010 0.1008 -0.2461 -0.2276 0.1842 0.2060 0.1757 0.2004 0.1909 0.1805</array>
                     <array dataType="xsd:double" dictRef="o:va" size="26">5.1308 1.0207 1.0228 0.8464 3.2641 3.9296 3.9525 3.8038 3.9434 3.9225 1.0695 1.0045 3.9187 1.0045 1.0786 0.9964 1.0070 1.0068 3.3766 3.3570 1.0127 0.9997 1.0231 1.0046 1.0002 1.0106</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="26">4.4358 1.0168 1.0185 0.8415 3.2638 3.9296 3.9525 3.8038 3.9434 3.9225 1.0695 1.0045 3.9187 1.0045 1.0786 0.9964 1.0070 1.0068 3.3765 3.3569 1.0127 0.9997 1.0231 1.0046 1.0002 1.0106</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="26">0.6951 0.0039 0.0042 0.0049 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 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="27">0.8976 0.9080 0.7812 0.5912 0.5376 0.5459 0.1118 1.3395 1.3458 1.4779 0.9436 1.3635 0.9800 1.3600 0.9540 1.4734 0.9816 0.9417 0.9655 0.9875 0.9864 0.9378 0.9608 0.9620 0.9573 0.9358 0.9564</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="27">0 1 0 2 0 3 0 4 0 18 0 19 1 14 4 5 4 9 5 6 5 10 6 7 6 11 7 8 7 12 8 9 8 13 9 14 12 15 12 16 12 17 18 23 18 24 18 25 19 20 19 21 19 22</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="26">15.7062 17.4173 17.4174 9.4574 7.0306 5.9810 6.1186 5.9692 6.1196 5.9827 0.8847 0.8813 6.2497 0.8812 0.8847 0.8858 0.8991 0.8990 7.2381 7.2379 0.8130 0.7973 0.8190 0.7979 0.8125 0.8187</array>
                     <array dataType="xsd:double" dictRef="o:za" size="26">16.0000 17.0000 17.0000 9.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 7.0000 7.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="26">0.2938 -0.4173 -0.4174 -0.4574 -0.0306 0.0190 -0.1186 0.0308 -0.1196 0.0173 0.1153 0.1187 -0.2497 0.1188 0.1153 0.1142 0.1009 0.1010 -0.2381 -0.2379 0.1870 0.2027 0.1810 0.2021 0.1875 0.1813</array>
                     <array dataType="xsd:double" dictRef="o:va" size="26">5.1386 1.0255 1.0252 0.8475 3.2657 3.9205 3.9363 3.7962 3.9362 3.9192 1.0742 1.0042 3.9187 1.0042 1.0746 0.9965 1.0071 1.0067 3.3656 3.3644 1.0081 1.0019 1.0133 1.0024 1.0072 1.0127</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="26">4.4411 1.0213 1.0210 0.8429 3.2654 3.9205 3.9363 3.7962 3.9362 3.9192 1.0742 1.0042 3.9187 1.0042 1.0745 0.9965 1.0071 1.0067 3.3656 3.3643 1.0081 1.0019 1.0133 1.0024 1.0072 1.0127</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="26">0.6975 0.0042 0.0041 0.0047 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 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="28">0.9091 0.9089 0.7854 0.5891 0.5399 0.5389 0.1062 0.1055 1.3441 1.3428 1.4709 0.9447 1.3592 0.9814 1.3578 0.9534 1.4714 0.9819 0.9452 0.9655 0.9877 0.9867 0.9369 0.9587 0.9600 0.9585 0.9370 0.9598</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="28">0 1 0 2 0 3 0 4 0 18 0 19 1 14 2 10 4 5 4 9 5 6 5 10 6 7 6 11 7 8 7 12 8 9 8 13 9 14 12 15 12 16 12 17 18 23 18 24 18 25 19 20 19 21 19 22</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="26">15.7060 17.4191 17.4148 9.4571 7.0359 5.9828 6.1165 5.9688 6.1167 5.9901 0.8830 0.8814 6.2498 0.8810 0.8811 0.8861 0.8992 0.8988 7.2448 7.2287 0.8154 0.7943 0.8217 0.7999 0.8102 0.8166</array>
                     <array dataType="xsd:double" dictRef="o:za" size="26">16.0000 17.0000 17.0000 9.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 7.0000 7.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="26">0.2940 -0.4191 -0.4148 -0.4571 -0.0359 0.0172 -0.1165 0.0312 -0.1167 0.0099 0.1170 0.1186 -0.2498 0.1190 0.1189 0.1139 0.1008 0.1012 -0.2448 -0.2287 0.1846 0.2057 0.1783 0.2001 0.1898 0.1834</array>
                     <array dataType="xsd:double" dictRef="o:va" size="26">5.1371 1.0208 1.0286 0.8489 3.2682 3.9157 3.9321 3.7928 3.9281 3.9133 1.0746 1.0042 3.9186 1.0040 1.0782 0.9965 1.0071 1.0067 3.3732 3.3548 1.0114 0.9993 1.0214 1.0042 1.0009 1.0095</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="26">4.4362 1.0170 1.0245 0.8441 3.2679 3.9157 3.9321 3.7928 3.9281 3.9133 1.0746 1.0042 3.9186 1.0040 1.0782 0.9965 1.0071 1.0067 3.3731 3.3548 1.0114 0.9993 1.0214 1.0042 1.0009 1.0095</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="26">0.7010 0.0038 0.0041 0.0048 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 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="28">0.8983 0.9121 0.7863 0.5888 0.5372 0.5435 0.1138 0.1070 1.3416 1.3453 1.4694 0.9449 1.3575 0.9814 1.3560 0.9532 1.4668 0.9823 0.9440 0.9656 0.9875 0.9867 0.9375 0.9620 0.9599 0.9586 0.9360 0.9550</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="28">0 1 0 2 0 3 0 4 0 18 0 19 1 14 2 10 4 5 4 9 5 6 5 10 6 7 6 11 7 8 7 12 8 9 8 13 9 14 12 15 12 16 12 17 18 23 18 24 18 25 19 20 19 21 19 22</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomicchargesspin">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.0000000</scalar>
                     <scalar dataType="xsd:double" dictRef="x:spinsum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="26">0.284874 -0.412921 -0.412850 -0.466704 -0.021688 0.011814 -0.131700 0.034266 -0.103641 0.009119 0.121119 0.120732 -0.247538 0.116659 0.120892 0.094880 0.108241 0.109679 -0.236168 -0.236378 0.185636 0.200913 0.182174 0.200827 0.185651 0.182112</array>
                     <array dataType="xsd:double" dictRef="x:spin" size="26">0.905529 0.037962 0.037965 0.056543 -0.011197 -0.002995 0.001521 -0.005225 0.001633 -0.003394 0.001686 0.000112 0.000491 0.000113 0.001693 0.000000 -0.000253 -0.000275 -0.009783 -0.009779 -0.000173 -0.000733 -0.000267 -0.000734 -0.000170 -0.000269</array>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomicchargesspin">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
                     <scalar dataType="xsd:double" dictRef="x:spinsum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="26">0.289852 -0.416333 -0.416297 -0.455278 -0.039481 0.014302 -0.132030 0.032459 -0.104091 0.012066 0.119576 0.121562 -0.246432 0.117388 0.119369 0.095482 0.108878 0.110197 -0.236967 -0.237950 0.185733 0.201952 0.184196 0.201931 0.185767 0.184150</array>
                     <array dataType="xsd:double" dictRef="x:spin" size="26">0.915521 0.035717 0.035653 0.054302 -0.012101 -0.004052 0.001617 -0.005259 0.001725 -0.004430 0.001687 0.000043 0.000515 0.000039 0.001682 -0.000009 -0.000242 -0.000272 -0.009990 -0.009934 -0.000167 -0.000705 -0.000231 -0.000708 -0.000168 -0.000234</array>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomicchargesspin">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.0000000</scalar>
                     <scalar dataType="xsd:double" dictRef="x:spinsum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="26">0.293108 -0.422559 -0.414145 -0.455612 -0.040507 0.016977 -0.133850 0.032605 -0.104985 0.012964 0.119890 0.121783 -0.246184 0.117538 0.119520 0.095465 0.109252 0.109827 -0.243567 -0.228240 0.183737 0.204406 0.180843 0.200180 0.185844 0.185709</array>
                     <array dataType="xsd:double" dictRef="x:spin" size="26">0.918312 0.033133 0.035343 0.055043 -0.012431 -0.003740 0.001694 -0.005272 0.001758 -0.004385 0.001101 0.000034 0.000519 0.000035 0.001656 -0.000009 -0.000241 -0.000274 -0.009408 -0.010740 -0.000111 -0.000630 -0.000345 -0.000788 -0.000006 -0.000247</array>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomicchargesspin">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
                     <scalar dataType="xsd:double" dictRef="x:spinsum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="26">0.293597 -0.417482 -0.417343 -0.457286 -0.031858 0.021175 -0.135278 0.032031 -0.109749 0.018580 0.115763 0.121012 -0.246623 0.117250 0.115342 0.095777 0.108023 0.111218 -0.236081 -0.239165 0.181072 0.202252 0.187393 0.202033 0.180990 0.187358</array>
                     <array dataType="xsd:double" dictRef="x:spin" size="26">0.913092 0.036330 0.036446 0.054576 -0.013346 -0.002811 0.001136 -0.004399 0.001256 -0.002989 0.001357 0.000067 0.000445 0.000045 0.001285 -0.000014 -0.000168 -0.000255 -0.009987 -0.009835 -0.000210 -0.000697 -0.000192 -0.000712 -0.000215 -0.000202</array>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomicchargesspin">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
                     <scalar dataType="xsd:double" dictRef="x:spinsum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="26">0.298388 -0.425893 -0.415327 -0.457733 -0.029789 0.029162 -0.140983 0.032638 -0.112264 0.022579 0.113028 0.121104 -0.246285 0.117325 0.114424 0.095893 0.108445 0.110989 -0.244407 -0.230575 0.178876 0.205083 0.183911 0.200594 0.182315 0.188501</array>
                     <array dataType="xsd:double" dictRef="x:spin" size="26">0.915467 0.034278 0.036038 0.055234 -0.014306 -0.001772 0.001183 -0.004238 0.001122 -0.002663 0.000380 0.000048 0.000434 0.000059 0.001279 -0.000015 -0.000159 -0.000242 -0.009370 -0.010599 -0.000159 -0.000617 -0.000320 -0.000787 -0.000049 -0.000225</array>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomicchargesspin">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
                     <scalar dataType="xsd:double" dictRef="x:spinsum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="26">0.299706 -0.420695 -0.420839 -0.461909 -0.015274 0.033981 -0.136187 0.031736 -0.123988 0.032014 0.108045 0.118925 -0.247933 0.117530 0.109191 0.114001 0.103757 0.098270 -0.237369 -0.239369 0.178686 0.203015 0.185754 0.203298 0.178490 0.187164</array>
                     <array dataType="xsd:double" dictRef="x:spin" size="26">0.906780 0.038104 0.038357 0.055373 -0.016049 0.000110 0.000052 -0.002436 0.000179 0.000226 0.000520 0.000092 0.000295 0.000083 0.000445 -0.000161 -0.000070 -0.000020 -0.009957 -0.009697 -0.000182 -0.000665 -0.000253 -0.000668 -0.000208 -0.000250</array>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomicchargesspin">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.0000000</scalar>
                     <scalar dataType="xsd:double" dictRef="x:spinsum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="26">0.302096 -0.429636 -0.418474 -0.462552 -0.012555 0.039261 -0.140550 0.032196 -0.126614 0.037745 0.107704 0.118855 -0.247502 0.117607 0.107970 0.114538 0.103451 0.098350 -0.246837 -0.228624 0.176579 0.205683 0.180082 0.202450 0.180306 0.188473</array>
                     <array dataType="xsd:double" dictRef="x:spin" size="26">0.909046 0.035894 0.037942 0.055970 -0.017208 0.001475 0.000001 -0.002075 -0.000044 0.000724 -0.000454 0.000060 0.000268 0.000110 0.000481 -0.000118 -0.000054 -0.000025 -0.009347 -0.010470 -0.000147 -0.000578 -0.000397 -0.000740 -0.000047 -0.000267</array>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomicchargesspin">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.0000000</scalar>
                     <scalar dataType="xsd:double" dictRef="x:spinsum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="26">0.296821 -0.422543 -0.422481 -0.466591 0.009588 0.046078 -0.141617 0.033144 -0.140967 0.046445 0.101376 0.117596 -0.248838 0.117687 0.102077 0.114855 0.101211 0.100812 -0.241375 -0.242143 0.177096 0.204276 0.188143 0.204375 0.177042 0.187933</array>
                     <array dataType="xsd:double" dictRef="x:spin" size="26">0.899986 0.039474 0.039340 0.056058 -0.019631 0.004554 -0.001840 0.001070 -0.001792 0.004535 -0.000277 0.000130 0.000024 0.000147 -0.000261 0.000062 0.000013 0.000012 -0.009697 -0.009641 -0.000259 -0.000662 -0.000212 -0.000656 -0.000260 -0.000216</array>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomicchargesspin">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
                     <scalar dataType="xsd:double" dictRef="x:spinsum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="26">0.296779 -0.430773 -0.420387 -0.467360 0.012077 0.045372 -0.142274 0.033212 -0.142941 0.052267 0.104397 0.117475 -0.248486 0.117800 0.100903 0.115462 0.100937 0.100945 -0.251271 -0.233160 0.175142 0.207575 0.183840 0.203877 0.179290 0.189303</array>
                     <array dataType="xsd:double" dictRef="x:spin" size="26">0.901499 0.037739 0.038845 0.056437 -0.020661 0.005928 -0.002234 0.001931 -0.002311 0.005293 -0.001017 0.000091 -0.000036 0.000175 -0.000199 0.000128 0.000032 0.000013 -0.009122 -0.010376 -0.000217 -0.000584 -0.000340 -0.000737 -0.000055 -0.000222</array>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomicchargesspin">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
                     <scalar dataType="xsd:double" dictRef="x:spinsum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="26">0.290878 -0.424098 -0.423859 -0.471188 0.032701 0.055551 -0.146341 0.036342 -0.160278 0.059516 0.097132 0.115984 -0.247710 0.118149 0.096984 0.114631 0.097813 0.104668 -0.247554 -0.244978 0.176513 0.206134 0.189880 0.206265 0.176849 0.190016</array>
                     <array dataType="xsd:double" dictRef="x:spin" size="26">0.892481 0.040792 0.040523 0.056516 -0.023056 0.009327 -0.004034 0.005138 -0.004142 0.008998 -0.000938 0.000162 -0.000298 0.000229 -0.000878 0.000318 0.000036 0.000133 -0.009441 -0.009602 -0.000309 -0.000663 -0.000178 -0.000657 -0.000292 -0.000167</array>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomicchargesspin">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.0000000</scalar>
                     <scalar dataType="xsd:double" dictRef="x:spinsum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="26">0.289964 -0.431610 -0.422079 -0.472107 0.032405 0.047911 -0.140160 0.035876 -0.160421 0.063745 0.103737 0.115782 -0.247646 0.118246 0.095919 0.115349 0.097687 0.104823 -0.259356 -0.236671 0.174550 0.209714 0.186542 0.206278 0.179988 0.191533</array>
                     <array dataType="xsd:double" dictRef="x:spin" size="26">0.893360 0.039753 0.039929 0.056622 -0.023633 0.010249 -0.004703 0.006218 -0.004794 0.009858 -0.001365 0.000123 -0.000369 0.000255 -0.000800 0.000389 0.000047 0.000141 -0.008905 -0.010299 -0.000260 -0.000595 -0.000287 -0.000751 -0.000026 -0.000155</array>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomicchargesspin">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
                     <scalar dataType="xsd:double" dictRef="x:spinsum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="26">0.286292 -0.426092 -0.426477 -0.475311 0.046038 0.055588 -0.146359 0.037656 -0.162109 0.062174 0.099546 0.115358 -0.248015 0.117666 0.096494 0.115332 0.097571 0.105309 -0.255318 -0.246411 0.176685 0.207247 0.190263 0.207715 0.177806 0.191351</array>
                     <array dataType="xsd:double" dictRef="x:spin" size="26">0.886098 0.042774 0.041566 0.056283 -0.025255 0.012721 -0.005896 0.008431 -0.006098 0.012367 -0.001391 0.000175 -0.000542 0.000287 -0.001329 0.000520 0.000061 0.000219 -0.009176 -0.009580 -0.000300 -0.000677 -0.000208 -0.000661 -0.000230 -0.000163</array>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomicchargesspin">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
                     <scalar dataType="xsd:double" dictRef="x:spinsum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="26">0.284581 -0.432632 -0.424443 -0.475925 0.042091 0.042566 -0.133569 0.036579 -0.159263 0.063846 0.107504 0.115417 -0.247728 0.117985 0.095798 0.115917 0.097418 0.105555 -0.267916 -0.237632 0.174733 0.210980 0.186351 0.208189 0.180339 0.193259</array>
                     <array dataType="xsd:double" dictRef="x:spin" size="26">0.887601 0.041747 0.040819 0.055944 -0.025231 0.012634 -0.006302 0.009111 -0.006403 0.013019 -0.001440 0.000161 -0.000593 0.000334 -0.001290 0.000584 0.000069 0.000228 -0.008737 -0.010276 -0.000235 -0.000610 -0.000299 -0.000751 0.000055 -0.000137</array>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomicchargesspin">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
                     <scalar dataType="xsd:double" dictRef="x:spinsum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="26">0.281775 -0.427919 -0.428260 -0.478647 0.055644 0.046377 -0.135608 0.037779 -0.154101 0.056543 0.103141 0.115500 -0.247912 0.117589 0.098232 0.115929 0.097658 0.105599 -0.265233 -0.256983 0.178075 0.209364 0.192789 0.209553 0.179894 0.193222</array>
                     <array dataType="xsd:double" dictRef="x:spin" size="26">0.879549 0.045117 0.043237 0.055259 -0.026984 0.015492 -0.008096 0.012067 -0.008317 0.015439 -0.001533 0.000223 -0.000795 0.000339 -0.001567 0.000743 0.000095 0.000303 -0.009013 -0.009317 -0.000259 -0.000679 -0.000239 -0.000675 -0.000194 -0.000194</array>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomicchargesspin">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.0000000</scalar>
                     <scalar dataType="xsd:double" dictRef="x:spinsum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="26">0.281057 -0.433340 -0.425829 -0.479376 0.050790 0.036403 -0.123098 0.036461 -0.150176 0.057783 0.107134 0.115836 -0.247528 0.118097 0.097113 0.116279 0.097530 0.105831 -0.277888 -0.248037 0.176015 0.213102 0.188443 0.209999 0.182788 0.194611</array>
                     <array dataType="xsd:double" dictRef="x:spin" size="26">0.881328 0.043940 0.042384 0.054994 -0.026614 0.014694 -0.008191 0.012362 -0.008345 0.015961 -0.001335 0.000233 -0.000841 0.000399 -0.001562 0.000791 0.000100 0.000313 -0.008674 -0.009971 -0.000200 -0.000611 -0.000326 -0.000764 0.000096 -0.000162</array>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomicchargesspin">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.0000000</scalar>
                     <scalar dataType="xsd:double" dictRef="x:spinsum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="26">0.276107 -0.428369 -0.429009 -0.481372 0.062925 0.039226 -0.131784 0.035480 -0.130562 0.050051 0.100621 0.117423 -0.248285 0.116566 0.094399 0.117236 0.102939 0.100546 -0.269898 -0.263160 0.179382 0.210605 0.193884 0.210095 0.181972 0.192982</array>
                     <array dataType="xsd:double" dictRef="x:spin" size="26">0.874439 0.047344 0.045009 0.053576 -0.027765 0.016546 -0.009445 0.014526 -0.009668 0.017325 -0.001292 0.000309 -0.001016 0.000401 -0.001382 0.000953 0.000324 0.000144 -0.008902 -0.009159 -0.000279 -0.000686 -0.000213 -0.000708 -0.000208 -0.000176</array>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomicchargesspin">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.0000000</scalar>
                     <scalar dataType="xsd:double" dictRef="x:spinsum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="26">0.274457 -0.432532 -0.426737 -0.482065 0.058278 0.034508 -0.123080 0.034376 -0.126886 0.052226 0.100173 0.117523 -0.247772 0.117055 0.092506 0.117392 0.102812 0.100741 -0.279169 -0.253416 0.177194 0.214249 0.189744 0.210342 0.185472 0.192610</array>
                     <array dataType="xsd:double" dictRef="x:spin" size="26">0.876566 0.045905 0.044095 0.053373 -0.027337 0.015594 -0.009534 0.014847 -0.009785 0.017883 -0.001019 0.000304 -0.001039 0.000442 -0.001355 0.000981 0.000337 0.000149 -0.008670 -0.009783 -0.000206 -0.000619 -0.000292 -0.000808 0.000109 -0.000140</array>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomicchargesspin">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.0000000</scalar>
                     <scalar dataType="xsd:double" dictRef="x:spinsum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="26">0.263559 -0.428736 -0.430005 -0.483744 0.073070 0.041088 -0.118243 0.033326 -0.122198 0.049365 0.089827 0.117142 -0.248610 0.117512 0.085959 0.117690 0.101557 0.102534 -0.264474 -0.257249 0.180033 0.210389 0.189418 0.209542 0.182509 0.188741</array>
                     <array dataType="xsd:double" dictRef="x:spin" size="26">0.871406 0.048766 0.047149 0.051750 -0.028229 0.017128 -0.010271 0.016115 -0.010408 0.017589 -0.000920 0.000352 -0.001150 0.000416 -0.000937 0.001077 0.000260 0.000256 -0.008841 -0.009192 -0.000274 -0.000726 -0.000204 -0.000765 -0.000188 -0.000161</array>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomicchargesspin">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
                     <scalar dataType="xsd:double" dictRef="x:spinsum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="26">0.261482 -0.431961 -0.427817 -0.484253 0.068999 0.040801 -0.114074 0.032456 -0.119502 0.050997 0.086680 0.117026 -0.248107 0.117817 0.084584 0.117697 0.101440 0.102649 -0.269792 -0.246067 0.177915 0.213675 0.184735 0.209501 0.185887 0.187231</array>
                     <array dataType="xsd:double" dictRef="x:spin" size="26">0.874104 0.046787 0.046294 0.051587 -0.027824 0.016194 -0.010272 0.016336 -0.010517 0.018173 -0.000757 0.000351 -0.001166 0.000441 -0.000874 0.001085 0.000269 0.000263 -0.008647 -0.009858 -0.000181 -0.000653 -0.000279 -0.000893 0.000145 -0.000108</array>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomicchargesspin">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
                     <scalar dataType="xsd:double" dictRef="x:spinsum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="26">0.251945 -0.430247 -0.430019 -0.484657 0.085895 0.048533 -0.114535 0.031921 -0.116592 0.047937 0.078392 0.117346 -0.249077 0.117617 0.078167 0.118059 0.101731 0.102521 -0.251151 -0.251907 0.182972 0.208915 0.182259 0.208898 0.182865 0.182214</array>
                     <array dataType="xsd:double" dictRef="x:spin" size="26">0.869787 0.049191 0.048881 0.051205 -0.028349 0.017218 -0.010652 0.016793 -0.010636 0.017116 -0.000641 0.000357 -0.001179 0.000357 -0.000641 0.001119 0.000239 0.000276 -0.009058 -0.009008 -0.000176 -0.000796 -0.000213 -0.000789 -0.000185 -0.000217</array>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomicchargesspin">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.0000000</scalar>
                     <scalar dataType="xsd:double" dictRef="x:spinsum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="26">0.254437 -0.432716 -0.428093 -0.484813 0.083866 0.049180 -0.115135 0.031844 -0.117144 0.046292 0.077968 0.117215 -0.248834 0.117803 0.080573 0.117897 0.101554 0.102577 -0.259312 -0.241695 0.181912 0.210768 0.177163 0.207803 0.186800 0.182088</array>
                     <array dataType="xsd:double" dictRef="x:spin" size="26">0.872535 0.046662 0.048278 0.051566 -0.027987 0.016178 -0.010209 0.016301 -0.010295 0.017659 -0.000668 0.000360 -0.001168 0.000368 -0.000638 0.001099 0.000238 0.000274 -0.008732 -0.009601 -0.000122 -0.000700 -0.000375 -0.000930 0.000077 -0.000170</array>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomicchargesspin">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
                     <scalar dataType="xsd:double" dictRef="x:spinsum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="26">0.262809 -0.430520 -0.428668 -0.483668 0.076235 0.045896 -0.126847 0.033512 -0.114299 0.046182 0.088398 0.118346 -0.248161 0.116362 0.084536 0.117139 0.105743 0.098972 -0.258221 -0.261898 0.189066 0.209225 0.181350 0.209811 0.187667 0.181033</array>
                     <array dataType="xsd:double" dictRef="x:spin" size="26">0.870862 0.048099 0.048488 0.051924 -0.028022 0.016950 -0.010266 0.015999 -0.010298 0.017221 -0.000889 0.000349 -0.001123 0.000359 -0.000874 0.001041 0.000400 0.000114 -0.009115 -0.008888 -0.000176 -0.000767 -0.000203 -0.000730 -0.000207 -0.000248</array>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomicchargesspin">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.0000000</scalar>
                     <scalar dataType="xsd:double" dictRef="x:spinsum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="26">0.266562 -0.432126 -0.427109 -0.483333 0.076459 0.046060 -0.130284 0.034381 -0.118869 0.044032 0.090480 0.118070 -0.247962 0.116360 0.088256 0.116714 0.105564 0.098909 -0.267959 -0.251694 0.188662 0.210017 0.177059 0.207596 0.192399 0.181755</array>
                     <array dataType="xsd:double" dictRef="x:spin" size="26">0.873652 0.045306 0.047999 0.052584 -0.027794 0.016335 -0.010132 0.015691 -0.010173 0.017823 -0.000955 0.000345 -0.001101 0.000348 -0.001048 0.001006 0.000402 0.000115 -0.008745 -0.009399 -0.000136 -0.000666 -0.000403 -0.000857 0.000013 -0.000210</array>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomicchargesspin">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.0000000</scalar>
                     <scalar dataType="xsd:double" dictRef="x:spinsum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="26">0.277342 -0.430565 -0.427695 -0.481580 0.062526 0.045098 -0.132758 0.035437 -0.127707 0.046446 0.098972 0.117109 -0.249265 0.116412 0.095309 0.117352 0.102975 0.100883 -0.262443 -0.270734 0.193989 0.209603 0.180960 0.210625 0.191581 0.180129</array>
                     <array dataType="xsd:double" dictRef="x:spin" size="26">0.874337 0.046019 0.046697 0.053761 -0.027394 0.016485 -0.009143 0.014010 -0.009332 0.016443 -0.001348 0.000309 -0.000967 0.000354 -0.001284 0.000949 0.000220 0.000190 -0.009230 -0.008836 -0.000174 -0.000725 -0.000174 -0.000670 -0.000230 -0.000265</array>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomicchargesspin">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
                     <scalar dataType="xsd:double" dictRef="x:spinsum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="26">0.278644 -0.431137 -0.426222 -0.481207 0.066537 0.046015 -0.137635 0.036486 -0.136854 0.048899 0.100105 0.116827 -0.249018 0.116367 0.094723 0.116793 0.102728 0.100738 -0.268721 -0.257438 0.192578 0.209882 0.177235 0.207619 0.195314 0.180741</array>
                     <array dataType="xsd:double" dictRef="x:spin" size="26">0.877340 0.043093 0.046150 0.054672 -0.027189 0.015976 -0.008852 0.013407 -0.008930 0.016587 -0.001378 0.000300 -0.000913 0.000333 -0.001465 0.000891 0.000220 0.000184 -0.008866 -0.009345 -0.000146 -0.000634 -0.000385 -0.000786 -0.000037 -0.000227</array>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomicchargesspin">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
                     <scalar dataType="xsd:double" dictRef="x:spinsum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="26">0.282351 -0.428764 -0.426095 -0.478841 0.056982 0.050063 -0.147745 0.037729 -0.142504 0.052348 0.099978 0.116718 -0.248980 0.116123 0.098385 0.116789 0.102419 0.100621 -0.254731 -0.265110 0.194526 0.208824 0.179373 0.209743 0.192021 0.177778</array>
                     <array dataType="xsd:double" dictRef="x:spin" size="26">0.879249 0.043884 0.044686 0.055089 -0.026759 0.015204 -0.007765 0.011768 -0.008109 0.015419 -0.001447 0.000264 -0.000791 0.000321 -0.001577 0.000793 0.000168 0.000168 -0.009409 -0.008950 -0.000143 -0.000698 -0.000200 -0.000650 -0.000201 -0.000315</array>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomicchargesspin">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
                     <scalar dataType="xsd:double" dictRef="x:spinsum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="26">0.283104 -0.428520 -0.424058 -0.478578 0.061560 0.052723 -0.152738 0.038936 -0.154201 0.059888 0.099592 0.116559 -0.248783 0.116162 0.092820 0.116140 0.102095 0.100547 -0.259128 -0.249190 0.192313 0.208871 0.174604 0.206602 0.194054 0.178624</array>
                     <array dataType="xsd:double" dictRef="x:spin" size="26">0.882716 0.040733 0.044042 0.056198 -0.026360 0.014642 -0.007363 0.010946 -0.007491 0.014814 -0.001490 0.000259 -0.000727 0.000298 -0.001465 0.000720 0.000170 0.000157 -0.009052 -0.009532 -0.000119 -0.000612 -0.000430 -0.000759 -0.000024 -0.000272</array>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomicchargesspin">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
                     <scalar dataType="xsd:double" dictRef="x:spinsum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="26">0.284952 -0.426856 -0.425248 -0.475102 0.049198 0.056163 -0.155422 0.038094 -0.151408 0.058005 0.098064 0.116808 -0.248800 0.116310 0.097357 0.116073 0.101894 0.100652 -0.250145 -0.254391 0.192346 0.207443 0.177878 0.208233 0.190944 0.176958</array>
                     <array dataType="xsd:double" dictRef="x:spin" size="26">0.885627 0.042036 0.042520 0.056044 -0.025631 0.012880 -0.006124 0.008885 -0.006368 0.013097 -0.001290 0.000228 -0.000576 0.000269 -0.001520 0.000594 0.000120 0.000135 -0.009437 -0.009239 -0.000167 -0.000690 -0.000250 -0.000646 -0.000197 -0.000300</array>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomicchargesspin">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
                     <scalar dataType="xsd:double" dictRef="x:spinsum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="26">0.285657 -0.425923 -0.422987 -0.474449 0.047654 0.057347 -0.156677 0.038535 -0.157224 0.062276 0.098298 0.116884 -0.248723 0.116549 0.091831 0.115460 0.101611 0.100657 -0.255280 -0.238207 0.189926 0.207929 0.172538 0.205300 0.192736 0.178282</array>
                     <array dataType="xsd:double" dictRef="x:spin" size="26">0.889811 0.038760 0.041727 0.056802 -0.024719 0.012100 -0.005719 0.008084 -0.005784 0.011660 -0.001344 0.000229 -0.000522 0.000245 -0.000922 0.000519 0.000123 0.000120 -0.009056 -0.009924 -0.000126 -0.000607 -0.000463 -0.000762 -0.000003 -0.000229</array>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomicchargesspin">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
                     <scalar dataType="xsd:double" dictRef="x:spinsum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="26">0.291091 -0.425838 -0.425412 -0.471109 0.030595 0.056546 -0.150437 0.035182 -0.148936 0.055939 0.099111 0.117047 -0.248802 0.116776 0.098616 0.115477 0.101196 0.100978 -0.243995 -0.244991 0.188609 0.205131 0.177100 0.205349 0.187908 0.176868</array>
                     <array dataType="xsd:double" dictRef="x:spin" size="26">0.893594 0.040301 0.040340 0.056658 -0.023034 0.008928 -0.003913 0.004865 -0.003984 0.009017 -0.000954 0.000189 -0.000263 0.000177 -0.001059 0.000314 0.000057 0.000082 -0.009522 -0.009495 -0.000222 -0.000678 -0.000243 -0.000665 -0.000233 -0.000255</array>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomicchargesspin">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.0000000</scalar>
                     <scalar dataType="xsd:double" dictRef="x:spinsum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="26">0.292547 -0.423942 -0.423258 -0.470493 0.024831 0.055319 -0.148671 0.035338 -0.148232 0.052224 0.100530 0.117083 -0.248721 0.117038 0.096076 0.114842 0.101005 0.100954 -0.251202 -0.231946 0.186210 0.206479 0.173368 0.202723 0.191647 0.178250</array>
                     <array dataType="xsd:double" dictRef="x:spin" size="26">0.897150 0.037444 0.039561 0.057315 -0.021580 0.007914 -0.003371 0.003940 -0.003425 0.007191 -0.001008 0.000202 -0.000208 0.000158 -0.000202 0.000238 0.000061 0.000064 -0.009070 -0.010187 -0.000159 -0.000608 -0.000412 -0.000793 -0.000023 -0.000190</array>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomicchargesspin">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
                     <scalar dataType="xsd:double" dictRef="x:spinsum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="26">0.297295 -0.423870 -0.424309 -0.466496 0.005968 0.048316 -0.139400 0.032953 -0.140643 0.044983 0.103405 0.117416 -0.248390 0.117404 0.102831 0.114825 0.100713 0.101231 -0.239530 -0.238607 0.185649 0.203832 0.177346 0.203273 0.186237 0.177565</array>
                     <array dataType="xsd:double" dictRef="x:spin" size="26">0.901584 0.038810 0.038629 0.056497 -0.019544 0.004248 -0.001603 0.000707 -0.001606 0.004342 -0.000421 0.000157 0.000053 0.000107 -0.000354 0.000036 0.000005 0.000011 -0.009660 -0.009729 -0.000266 -0.000650 -0.000215 -0.000673 -0.000260 -0.000206</array>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomicchargesspin">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
                     <scalar dataType="xsd:double" dictRef="x:spinsum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="26">0.297989 -0.421450 -0.422099 -0.465834 -0.001080 0.045232 -0.135904 0.032823 -0.135930 0.034362 0.105481 0.117536 -0.248232 0.117699 0.104075 0.114229 0.100520 0.101178 -0.247351 -0.228161 0.183325 0.206171 0.174714 0.200890 0.190916 0.178899</array>
                     <array dataType="xsd:double" dictRef="x:spin" size="26">0.904549 0.036044 0.037929 0.057134 -0.018013 0.003406 -0.001250 0.000102 -0.001330 0.002727 -0.000478 0.000170 0.000093 0.000092 0.000580 -0.000022 0.000010 -0.000004 -0.009151 -0.010435 -0.000189 -0.000598 -0.000342 -0.000805 -0.000060 -0.000159</array>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomicchargesspin">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
                     <scalar dataType="xsd:double" dictRef="x:spinsum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="26">0.298173 -0.420243 -0.420774 -0.461555 -0.014609 0.033606 -0.128834 0.031358 -0.129169 0.030288 0.108658 0.118259 -0.248697 0.118140 0.108474 0.114367 0.101103 0.100756 -0.238752 -0.237177 0.186480 0.203124 0.178386 0.202560 0.187304 0.178775</array>
                     <array dataType="xsd:double" dictRef="x:spin" size="26">0.907456 0.037976 0.037789 0.055330 -0.016070 0.000130 0.000083 -0.002345 0.000086 0.000211 0.000428 0.000111 0.000284 0.000070 0.000559 -0.000167 -0.000028 -0.000047 -0.009758 -0.009850 -0.000238 -0.000673 -0.000220 -0.000691 -0.000231 -0.000199</array>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomicchargesspin">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
                     <scalar dataType="xsd:double" dictRef="x:spinsum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="26">0.297645 -0.419057 -0.418196 -0.460973 -0.020954 0.030532 -0.125509 0.031194 -0.123508 0.018041 0.110882 0.118358 -0.249038 0.118508 0.112259 0.114054 0.100978 0.100849 -0.246104 -0.227589 0.184212 0.205982 0.175667 0.200402 0.190905 0.180460</array>
                     <array dataType="xsd:double" dictRef="x:spin" size="26">0.910397 0.034873 0.037212 0.055982 -0.014830 -0.000400 0.000316 -0.002749 0.000255 -0.001011 0.000375 0.000124 0.000319 0.000056 0.001346 -0.000204 -0.000029 -0.000056 -0.009242 -0.010574 -0.000163 -0.000622 -0.000335 -0.000816 -0.000052 -0.000172</array>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomicchargesspin">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
                     <scalar dataType="xsd:double" dictRef="x:spinsum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="26">0.293791 -0.417312 -0.417422 -0.457449 -0.030627 0.018968 -0.118626 0.030832 -0.119639 0.017292 0.115332 0.118652 -0.249654 0.118780 0.115327 0.114156 0.100932 0.100995 -0.238064 -0.237892 0.186986 0.202702 0.180981 0.202118 0.187547 0.181296</array>
                     <array dataType="xsd:double" dictRef="x:spin" size="26">0.912414 0.036742 0.036688 0.054517 -0.013274 -0.002950 0.001246 -0.004430 0.001245 -0.002895 0.001275 0.000070 0.000445 0.000045 0.001330 -0.000306 -0.000057 -0.000081 -0.009869 -0.009909 -0.000209 -0.000696 -0.000217 -0.000717 -0.000202 -0.000206</array>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomicchargesspin">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
                     <scalar dataType="xsd:double" dictRef="x:spinsum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="26">0.293967 -0.419050 -0.414825 -0.457072 -0.035914 0.017242 -0.116487 0.031195 -0.116707 0.009895 0.116965 0.118564 -0.249799 0.118980 0.118879 0.113868 0.100761 0.101185 -0.244848 -0.228733 0.184576 0.205730 0.178320 0.200100 0.189785 0.183425</array>
                     <array dataType="xsd:double" dictRef="x:spin" size="26">0.915437 0.033680 0.036222 0.055182 -0.012678 -0.003137 0.001296 -0.004558 0.001294 -0.003469 0.001246 0.000075 0.000456 0.000034 0.001550 -0.000324 -0.000058 -0.000082 -0.009353 -0.010645 -0.000141 -0.000631 -0.000335 -0.000823 -0.000034 -0.000204</array>
                  </module>
               </module>
               <module cmlx:templateRef="orbitalenergies">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="632">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631</array>
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                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="632"
                            units="nonsi:electronvolt">-2765.5670 -2765.5655 -671.1630 -393.0072 -392.4495 -392.4476 -279.5370 -279.5311 -279.5226 -278.9020 -278.8962 -278.7274 -257.4029 -257.4014 -195.6537 -195.6524 -195.5818 -195.5803 -195.5549 -195.5533 -83.9086 -52.5721 -52.5089 -51.4763 -29.6994 -27.4668 -25.3982 -25.2625 -23.7756 -22.0388 -21.0246 -20.7766 -20.6667 -18.4644 -17.5110 -15.2129 -14.6375 -14.5990 -14.5638 -14.4585 -14.3027 -13.5809 -12.7611 -12.5810 -12.2385 -11.9205 -11.7481 -11.7081 -10.9186 -10.6940 -10.4151 -10.2034 -10.0946 -9.4056 -9.2923 -8.7292 -8.6100 -8.4168 -8.0662 -7.8043 -7.7496 -7.7032 -6.3413 -6.1296 -5.9745 -1.4089 -0.8849 -0.5960 0.2360 0.6353 0.7588 1.1239 1.8295 1.9329 2.0314 2.3164 2.5688 2.9210 3.0232 3.2308 3.3802 3.4887 3.6677 3.8818 4.1539 4.2708 4.4129 4.8990 5.2268 5.4843 5.8671 6.0366 6.1284 6.4081 6.7587 6.7918 6.9298 6.9987 7.5313 7.5824 7.6722 7.7957 7.9167 8.2609 8.3913 8.6984 8.7715 8.9100 9.0114 9.1163 9.2470 9.3471 9.6724 9.7361 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               </module>
               <module cmlx:templateRef="orbitalenergies">
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                     <scalar dataType="xsd:string" dictRef="o:spin">DOWN</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies">
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               </module>
               <module cmlx:templateRef="orbitalenergies">
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                  </list>
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                     <scalar dataType="xsd:string" dictRef="o:spin">DOWN</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies">
                  <list cmlx:templateRef="orbital">
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               </module>
               <module cmlx:templateRef="orbitalenergies">
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                  </list>
                  <list cmlx:templateRef="orbital">
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                     <scalar dataType="xsd:string" dictRef="o:spin">DOWN</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies">
                  <list cmlx:templateRef="orbital">
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               </module>
               <module cmlx:templateRef="orbitalenergies">
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                  </list>
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                     <scalar dataType="xsd:string" dictRef="o:spin">DOWN</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies">
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                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies">
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                  </list>
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                     <scalar dataType="xsd:string" dictRef="o:spin">DOWN</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies">
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                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies">
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                  </list>
                  <list cmlx:templateRef="orbital">
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                     <scalar dataType="xsd:string" dictRef="o:spin">DOWN</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies">
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                  <list cmlx:templateRef="orbital">
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                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies">
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                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies">
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               </module>
               <module cmlx:templateRef="orbitalenergies">
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                  </list>
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                     <scalar dataType="xsd:string" dictRef="o:spin">DOWN</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies">
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               </module>
               <module cmlx:templateRef="orbitalenergies">
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                  </list>
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                     <scalar dataType="xsd:string" dictRef="o:spin">DOWN</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies">
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               </module>
               <module cmlx:templateRef="orbitalenergies">
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                  </list>
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                     <scalar dataType="xsd:string" dictRef="o:spin">DOWN</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies">
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               </module>
               <module cmlx:templateRef="orbitalenergies">
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                  </list>
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                     <scalar dataType="xsd:string" dictRef="o:spin">DOWN</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies">
                  <list cmlx:templateRef="orbital">
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               </module>
               <module cmlx:templateRef="orbitalenergies">
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                  </list>
                  <list cmlx:templateRef="orbital">
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                     <scalar dataType="xsd:string" dictRef="o:spin">DOWN</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies">
                  <list cmlx:templateRef="orbital">
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               </module>
               <module cmlx:templateRef="orbitalenergies">
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                        x3="-0.060627"
                        y3="-0.061019"
                        z3="-2.336249"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-1.915067"
                        y3="-0.006059"
                        z3="0.00899"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.139322"
                        y3="-0.009976"
                        z3="0.000312"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.843086"
                        y3="-0.039123"
                        z3="-1.143316"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.222553"
                        y3="-0.029035"
                        z3="-1.181955"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.962205"
                        y3="0.014678"
                        z3="-0.007307"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.228072"
                        y3="0.049963"
                        z3="1.171561"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.848773"
                        y3="0.035299"
                        z3="1.140356"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.255702"
                        y3="-0.070161"
                        z3="-2.050776"/>
                  <atom elementType="H"
                        id="a12"
                        x3="4.713198"
                        y3="-0.052136"
                        z3="-2.147506"/>
                  <atom elementType="C"
                        id="a13"
                        x3="6.455489"
                        y3="0.000449"
                        z3="-0.009396"/>
                  <atom elementType="H"
                        id="a14"
                        x3="4.723312"
                        y3="0.093084"
                        z3="2.134122"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.265746"
                        y3="0.063569"
                        z3="2.050709"/>
                  <atom elementType="H"
                        id="a16"
                        x3="6.824658"
                        y3="-1.025587"
                        z3="0.074029"/>
                  <atom elementType="H"
                        id="a17"
                        x3="6.856444"
                        y3="0.419432"
                        z3="-0.932347"/>
                  <atom elementType="H"
                        id="a18"
                        x3="6.859217"
                        y3="0.561374"
                        z3="0.833909"/>
                  <atom elementType="N"
                        id="a19"
                        x3="-0.210694"
                        y3="-2.088992"
                        z3="0.059312"/>
                  <atom elementType="N"
                        id="a20"
                        x3="-0.201297"
                        y3="2.072996"
                        z3="-0.047418"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.172822"
                        y3="2.501787"
                        z3="-0.885635"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.212587"
                        y3="2.182378"
                        z3="-0.056947"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.161548"
                        y3="2.540137"
                        z3="0.775161"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.222499"
                        y3="-2.193195"
                        z3="0.073633"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.165634"
                        y3="-2.519498"
                        z3="0.895588"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.146072"
                        y3="-2.556804"
                        z3="-0.765476"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
               </bondArray>
               <formula concise="C6H13Cl2FN3Ru">
                  <atomArray count="6 13 2 1 3 1" elementType="C H Cl F N Ru"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">305.05870319999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H7N.2ClH.FH.2H3N.Ru/c1-6-2-4-7-5-3-6;;;;;;/h2-5H,1H3;3*1H;2*1H3;/q-1;;;;;;+4/p-3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,7,9,6,10,8,5;2;3;4;19;20;1/E:(2,3)(4,5);;;;;;/CRV:2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:26RuClClFNC3C3C3C3C3HHCHHHHHN4N4HHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s5s9;s6;s7;s8;s9;s10;s13;s13;s13;s1;s1;s20;s20;s20;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</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">-1515.41990541</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">1258.64138645</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-2774.06129186</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-4626.77959000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">1852.71829814</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2966.61192847</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1451.19202306</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.04425871</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">64.999979740359</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">63.999980488578</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">128.999960228937</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-97.375690886570</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-4.660161047152</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-102.035851933722</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753836</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003836</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753878</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003878</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753879</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003879</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753876</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003876</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753873</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003873</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753870</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003870</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753869</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003869</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753946</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003946</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753920</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003920</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753877</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003877</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753867</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003867</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753860</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003860</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753858</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003858</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753857</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003857</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753856</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003856</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753855</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003855</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753855</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003855</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753855</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003855</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753854</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003854</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753853</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003853</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753852</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003852</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753912</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003912</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753883</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003883</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753840</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003840</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753826</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003826</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753824</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003824</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753826</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003826</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753829</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003829</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753831</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003831</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753833</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003833</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753834</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003834</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753836</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003836</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753839</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003839</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753845</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003845</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753851</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003851</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753853</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003853</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753853</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003853</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753850</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003850</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753845</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003845</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753838</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003838</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753840</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003840</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753839</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003839</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753839</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003839</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753838</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003838</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753837</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003837</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753835</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003835</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753834</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003834</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753828</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003828</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753824</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003824</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753858</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003858</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753829</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003829</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753832</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003832</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753829</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003829</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753830</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003830</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753829</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003829</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753829</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003829</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753828</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003828</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753832</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003832</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753828</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003828</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753827</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003827</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753823</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003823</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753821</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003821</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753821</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003821</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753890</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003890</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753845</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003845</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753804</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003804</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753797</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003797</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753791</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003791</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753787</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003787</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753785</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003785</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753784</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003784</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753782</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003782</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753781</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003781</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753780</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003780</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753779</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003779</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753780</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003780</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753864</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003864</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753824</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003824</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753785</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003785</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753776</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003776</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753772</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003772</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753771</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003771</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753770</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003770</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753769</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003769</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753768</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003768</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753768</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003768</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753767</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003767</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753767</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003767</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753767</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003767</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753768</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003768</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753883</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003883</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753848</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003848</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753810</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003810</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753798</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003798</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753793</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003793</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753791</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003791</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753791</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003791</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753791</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003791</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753791</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003791</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753963</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003963</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753937</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003937</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753869</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003869</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753845</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003845</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753830</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003830</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753827</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003827</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753827</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003827</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753828</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003828</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753830</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003830</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.754008</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.004008</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753974</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003974</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753894</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003894</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753877</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003877</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753868</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003868</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753871</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003871</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753876</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003876</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753881</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003881</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753886</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003886</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753892</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003892</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753896</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003896</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753898</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003898</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753898</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003898</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753896</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003896</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753893</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003893</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753889</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003889</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753885</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003885</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753883</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003883</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753884</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003884</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753887</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003887</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753889</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003889</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753891</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003891</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753891</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003891</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.754069</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.004069</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.754028</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.004028</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753954</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003954</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753929</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003929</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753913</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003913</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753915</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003915</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753922</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003922</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753931</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003931</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753936</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003936</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753940</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003940</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753944</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003944</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753947</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003947</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753946</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003946</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753945</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003945</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.754140</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.004140</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.754081</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.004081</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753968</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003968</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753921</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003921</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753906</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003906</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753914</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003914</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753928</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003928</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753934</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003934</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753939</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003939</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.754055</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.004055</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753994</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003994</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753906</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003906</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753907</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003907</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753919</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003919</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753926</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003926</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753930</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003930</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753931</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003931</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753932</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003932</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753931</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003931</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753930</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003930</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753929</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003929</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753927</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003927</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753925</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003925</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753923</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003923</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753922</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003922</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753922</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003922</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753924</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003924</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753926</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003926</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753928</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003928</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753995</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003995</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753939</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003939</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753871</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003871</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753879</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003879</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753897</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003897</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753909</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003909</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753912</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003912</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753911</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003911</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753910</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003910</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753907</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003907</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753904</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003904</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753900</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003900</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753896</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003896</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753894</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003894</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753893</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003893</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753893</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003893</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753917</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003917</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753871</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003871</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753822</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003822</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753830</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003830</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753846</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003846</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753852</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003852</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753854</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003854</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753854</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003854</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753854</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003854</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753863</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003863</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753826</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003826</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753791</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003791</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753791</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003791</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753791</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003791</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753791</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003791</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753791</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003791</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753791</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003791</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753862</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003862</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753814</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003814</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753775</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003775</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753772</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003772</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753769</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003769</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753767</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003767</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753766</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003766</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753767</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003767</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753769</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003769</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753770</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003770</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753771</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003771</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753771</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003771</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753771</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003771</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753868</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003868</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753826</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003826</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753790</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003790</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753785</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003785</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753783</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003783</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753783</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003783</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753784</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003784</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753786</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003786</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753789</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003789</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753792</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003792</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753795</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003795</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753796</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003796</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753796</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003796</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753796</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003796</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753895</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003895</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753864</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003864</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753837</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003837</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753830</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003830</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753825</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003825</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753822</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003822</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753821</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003821</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753820</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003820</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753820</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003820</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753918</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003918</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753890</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003890</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753861</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003861</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753857</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003857</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753853</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003853</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753852</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003852</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753851</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003851</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753850</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003850</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753850</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003850</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753939</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003939</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753909</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003909</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753876</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003876</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753871</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003871</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753867</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003867</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753866</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003866</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753865</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003865</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753865</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003865</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.753866</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.003866</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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                            dictRef="cc:energy"
                            size="632"
                            units="nonsi:electronvolt">-2765.5056 -2765.5039 -671.1064 -393.0538 -392.4367 -392.4360 -279.6376 -279.6372 -279.6084 -278.9663 -278.9657 -278.7802 -257.3349 -257.3332 -195.5968 -195.5951 -195.4899 -195.4883 -195.4870 -195.4854 -83.0309 -51.2120 -51.2097 -51.1302 -29.5680 -27.4642 -25.3879 -25.2564 -23.8368 -22.0625 -20.8604 -20.7215 -20.6287 -18.4867 -17.5855 -15.2245 -14.6272 -14.6142 -14.5398 -14.4446 -14.2889 -13.6176 -12.7993 -12.5817 -12.2258 -11.9374 -11.7913 -11.6151 -10.8936 -10.5963 -10.1989 -9.8642 -9.7567 -9.3575 -9.3198 -8.7625 -8.4324 -8.1139 -8.0879 -7.6649 -7.4962 -7.3666 -5.7569 -5.6516 -2.2654 -1.4754 -0.9524 -0.3525 0.4138 0.7570 0.7913 1.1641 1.8344 1.9280 1.9981 2.2806 2.5582 2.8979 3.1952 3.2106 3.2910 3.4236 3.6278 3.7953 4.1595 4.2976 4.4577 4.8522 5.0146 5.5305 5.6680 6.0974 6.1242 6.4407 6.6001 6.9155 6.9345 7.0844 7.1749 7.5309 7.8532 7.8889 7.9356 8.3246 8.4395 8.6562 8.8442 8.9114 8.9992 9.0746 9.3326 9.3456 9.4527 9.8406 10.2451 10.3618 10.5457 10.7832 10.8728 11.1064 11.2932 11.4489 11.6156 11.7502 12.0282 12.2073 12.2833 12.4413 12.5449 12.5611 12.6184 12.8785 12.9929 13.1503 13.4569 13.7714 13.8051 14.0464 14.1144 14.1704 14.3156 14.3918 14.6276 14.7928 15.1678 15.4019 15.5133 15.8561 15.9916 16.4015 16.5577 17.0068 17.0678 17.4149 17.5842 17.8375 18.0695 18.5558 18.6982 18.8083 19.2231 19.4751 19.5478 19.7300 20.4146 20.7054 21.0308 21.3021 21.4016 21.6948 22.2180 22.3292 22.6017 22.6241 22.7953 23.1334 23.4729 23.6238 23.6978 24.1475 24.3808 24.7369 25.1114 25.2242 25.4345 25.6720 26.1386 26.2032 26.5965 26.6796 26.9730 27.0830 27.3357 27.9743 28.4922 28.5821 28.6982 28.9420 29.0443 29.1245 29.3721 29.6841 29.7840 30.1864 30.5975 30.6939 30.7709 31.1065 31.3584 31.9511 31.9951 32.0903 32.3469 32.7219 32.8030 33.4475 33.6961 33.8886 34.0482 34.5676 34.8472 34.9127 34.9559 35.3110 35.3912 35.5230 36.1770 36.2370 36.7729 37.0415 37.0950 37.4683 37.6745 37.8091 37.8237 38.0890 38.7033 39.2572 39.6123 39.7672 39.8650 39.9133 40.1001 40.2502 40.3817 40.5978 40.9030 41.1703 41.2898 41.5487 41.6409 42.0973 42.2193 43.1209 43.3498 43.4499 43.5488 44.7371 45.0891 45.2803 45.4493 45.7087 45.8718 46.3537 46.4370 46.6510 47.5792 47.6619 47.7790 48.6256 48.8795 48.8990 49.1281 49.8604 50.3774 50.5155 50.8131 51.5102 51.6958 52.4322 53.1646 53.2224 53.3636 53.5632 53.8891 54.2727 54.6347 55.2703 55.5793 55.8318 55.8726 56.5937 56.9820 57.2727 57.3161 57.3976 57.7338 58.0098 58.3990 58.5784 58.9700 59.3359 59.5833 59.8225 60.3973 60.8671 60.9686 61.0183 61.1235 61.3321 61.5549 62.6126 62.6603 62.8967 63.3758 63.7499 63.9263 64.1676 64.1922 64.3732 64.7403 65.1485 65.4355 65.8515 66.0725 66.3811 66.6018 67.0235 68.0113 68.4509 68.6533 68.7595 69.0319 69.2515 69.5133 70.4172 71.1733 71.4107 71.9101 72.4998 72.8926 73.0773 73.3685 73.7332 74.4629 74.7297 74.8124 75.0472 75.3128 75.6288 75.7343 76.2437 76.3401 76.8373 77.3593 77.5153 77.7212 78.0864 78.6874 78.7929 79.0421 79.4275 79.4820 79.6546 80.1963 80.5888 80.7516 80.8528 81.1339 81.4978 81.5921 82.3699 82.7069 83.5066 83.9152 83.9673 84.2182 84.5197 84.6078 85.0790 85.2749 85.5173 85.9970 86.4446 86.4657 86.5032 86.6945 87.1032 87.5198 87.5741 88.2389 88.6802 88.9165 88.9327 89.0421 89.0963 89.1775 89.3123 89.4206 89.5727 90.1850 90.3735 90.5736 90.7958 91.2122 91.5734 91.9670 92.2351 92.4891 93.0484 93.1332 93.6214 93.6850 93.7784 93.8584 94.2165 94.3285 94.5248 94.7840 95.0464 95.5152 95.7743 95.8530 96.1286 96.5398 96.6689 96.9044 97.5023 97.6916 98.3951 98.5030 99.4037 99.9638 100.2450 101.1844 101.3824 101.7138 101.8960 102.4459 102.5941 102.9711 103.2317 103.3603 103.6143 103.7567 103.8913 104.0574 104.1982 104.3200 104.4428 104.5223 104.6315 104.9856 105.7649 105.9038 106.0662 106.3077 106.3935 106.5654 107.2049 107.6530 107.7448 107.9511 108.2927 108.8781 108.9466 109.2694 109.4443 109.8394 109.9472 110.3019 110.5439 110.7678 110.8690 111.5576 111.6697 112.2286 112.3096 112.8689 113.3774 113.8116 113.9912 114.2190 114.9889 115.0078 115.3674 115.4381 115.6741 116.5080 117.4018 117.4217 117.7682 118.0439 118.2223 118.2542 119.1258 119.5089 119.9430 119.9710 120.3086 120.3865 120.5954 121.0351 121.0598 121.4224 121.5821 121.8982 122.0913 122.3515 122.4082 122.6807 123.0244 124.4757 125.9334 126.6788 127.1108 128.4414 129.0931 129.6391 130.3815 130.9258 131.6624 132.0906 132.2036 132.6494 133.0231 133.2696 133.4332 133.7150 134.0337 134.6892 134.9915 135.2539 136.7089 137.0113 137.5474 137.5489 138.8387 139.0683 141.0098 141.0317 141.5420 142.7103 142.8085 143.0996 143.2086 143.2285 143.3383 144.2211 144.8081 144.9961 145.2268 145.8764 146.1010 146.2250 146.4555 146.9905 147.1041 148.5857 150.1376 150.3094 152.1022 153.9202 154.1381 154.5147 155.1090 155.8102 156.1390 156.5086 156.6375 156.8930 157.1128 158.9651 161.4952 161.6932 163.1010 163.1788 163.3440 163.5429 164.7889 165.0466 168.0063 170.9993 176.6382 177.4513 177.6909 177.9705 178.3784 180.1437 181.0300 189.9281 190.1177 190.5777 190.6403 192.0341 192.0441 195.0980 222.0010 222.3985 223.7908 224.4814 225.1285 225.2202 226.1962 226.5102 228.1320 228.6522 229.2542 231.4684 234.9990 235.8087 245.7390 295.9578 296.6553 297.9332 298.3116 304.0203 306.4155 623.8715 633.6141 634.6112 640.0266 642.9474 649.6607 689.5908 693.9823 783.5188 891.6680 893.4557 894.1798 1559.8250 2638.3944</array>
                     <scalar dataType="xsd:string" dictRef="o:spin">DOWN</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomicchargesspin">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
                     <scalar dataType="xsd:double" dictRef="x:spinsum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="26">0.289753 -0.415916 -0.416019 -0.455805 -0.038301 0.011713 -0.112807 0.031406 -0.116208 0.012057 0.119319 0.118321 -0.250204 0.118784 0.119289 0.113987 0.100204 0.101674 -0.237457 -0.237921 0.185002 0.202395 0.184669 0.202072 0.185175 0.184817</array>
                     <array dataType="xsd:double" dictRef="x:spin" size="26">0.914357 0.036285 0.036154 0.054217 -0.012008 -0.004249 0.001714 -0.005279 0.001700 -0.004203 0.001667 0.000042 0.000515 0.000040 0.001679 -0.000364 -0.000069 -0.000095 -0.009924 -0.009926 -0.000205 -0.000709 -0.000210 -0.000722 -0.000202 -0.000206</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="26">-0.403079 -0.062406 -0.062696 -0.293988 0.220792 -0.062855 -0.007964 -0.069333 -0.007612 -0.062916 -0.010856 0.027906 0.028380 0.028162 -0.010687 0.029820 0.024107 0.024675 0.379382 0.379272 -0.019358 -0.005323 -0.019355 -0.005434 -0.019320 -0.019313</array>
                  <array dataType="xsd:double" dictRef="x:spin" size="26">0.868706 0.045363 0.045214 0.059191 0.002482 -0.001050 0.000561 -0.003095 0.000574 -0.001001 0.000425 0.000249 -0.000354 0.000250 0.000429 -0.000216 -0.000038 -0.000056 -0.006200 -0.006199 -0.000817 -0.000982 -0.000816 -0.000989 -0.000816 -0.000815</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">Ru Cl Cl F N C C C C C H H C H H H H H N N H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="26">15.7102 17.4159 17.4160 9.4558 7.0383 5.9883 6.1128 5.9686 6.1162 5.9879 0.8807 0.8817 6.2502 0.8812 0.8807 0.8860 0.8998 0.8983 7.2375 7.2379 0.8150 0.7976 0.8153 0.7979 0.8148 0.8152</array>
                     <array dataType="xsd:double" dictRef="o:za" size="26">16.0000 17.0000 17.0000 9.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 7.0000 7.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="26">0.2898 -0.4159 -0.4160 -0.4558 -0.0383 0.0117 -0.1128 0.0314 -0.1162 0.0121 0.1193 0.1183 -0.2502 0.1188 0.1193 0.1140 0.1002 0.1017 -0.2375 -0.2379 0.1850 0.2024 0.1847 0.2021 0.1852 0.1848</array>
                     <array dataType="xsd:double" dictRef="o:va" size="26">5.1441 1.0281 1.0278 0.8485 3.2694 3.9122 3.9253 3.7897 3.9271 3.9115 1.0762 1.0043 3.9188 1.0040 1.0761 0.9966 1.0075 1.0063 3.3636 3.3629 1.0096 1.0018 1.0102 1.0021 1.0093 1.0099</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="26">4.4443 1.0240 1.0238 0.8439 3.2691 3.9121 3.9253 3.7896 3.9271 3.9115 1.0762 1.0043 3.9188 1.0040 1.0761 0.9966 1.0075 1.0063 3.3635 3.3629 1.0096 1.0018 1.0102 1.0021 1.0093 1.0099</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="26">0.6997 0.0041 0.0041 0.0046 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 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="28">0.9117 0.9112 0.7874 0.5887 0.5393 0.5384 0.1104 0.1107 1.3451 1.3431 1.4654 0.9454 1.3563 0.9820 1.3552 0.9528 1.4672 0.9827 0.9455 0.9656 0.9881 0.9866 0.9368 0.9592 0.9590 0.9591 0.9370 0.9590</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="28">0 1 0 2 0 3 0 4 0 18 0 19 1 14 2 10 4 5 4 9 5 6 5 10 6 7 6 11 7 8 7 12 8 9 8 13 9 14 12 15 12 16 12 17 18 23 18 24 18 25 19 20 19 21 19 22</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1515.422076845302</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">90.68917 -87.74723 2.94194 0.28256 -0.29780 -0.01524 -0.21601 0.21369 -0.00232</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.94198</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">7.47792</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
