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File .classpath

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+<?xml version="1.0" encoding="UTF-8"?>
+<classpath>
+	<classpathentry kind="output" path="target/classes"/>
+</classpath>

File .project

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+<?xml version="1.0" encoding="UTF-8"?>
+<projectDescription>
+	<name>crystaleyeTestData</name>
+	<comment></comment>
+	<projects>
+	</projects>
+	<buildSpec>
+		<buildCommand>
+			<name>org.eclipse.jdt.core.javabuilder</name>
+			<arguments>
+			</arguments>
+		</buildCommand>
+	</buildSpec>
+	<natures>
+		<nature>org.eclipse.jdt.core.javanature</nature>
+	</natures>
+</projectDescription>

File README.txt

View file
 
 This is a subset of publications automatically downloaded from Acta Crystallographica E
 Open Subset. It currently contains:
+README.txt this file
+LICENSE.txt
+parseActa.xml	// control for parsing
+
 * download
     ... 254 folders (uuid names generated by Nick Day's downloader)
         ... entry.xml metadata on each publication
         ... aadddd.html supplementary data for each pub
+        
+ To create the parsed files checkout and compile:
+     http://bitbucket.org/petermr/crystaleye-moieties (contains code for CrystaleyeProcessor)
+     (This requires maven 2.0)
+      work out the relative location of crystaleyeTestData to the top directory of where you
+      checked out CrystaleyeProcessor). if it's a sibling the path is ../crystaleyeTestData/parseActa.xml
+      
+      edit the path in parseActa.xml to reflect this relative path (REALLY tacky, sorry)
+      
+      run org.xmlcml.cml.crystaleye.CrystaleyeProcessor with arg: ../crystaleyeTestData/parseActa.xml
+ (This arg assumes sibling relationship)
+ 
+ This should then create /html and fill it...
+ 
 * html
     ... all folders will be generated by crystaleye-processor. Some will be downloaded.
     the directory structure will be of the form /x/x/x/uuid where x/x/x are the first 3 
-        letters of the uuid. In each directory are:
+        letters of the uuid. 
         
-        annotated.xml		probably obsolete
+        AFTER BUILDING In each directory should be...
+        
+    annotated.xml		probably obsolete
 	chemicalTagger.xml	result of chemicalTagger
 	chemicalTreeBank.xml	result of adding semantics with ChemicalTreeBank
 	cifmetadata.xml		biblographic metadata from CIF file

File html/0/3/9/0395f1a8-44ec-4898-8dc5-c2d952c52993/suppText.html

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+<?xml version="1.0" encoding="UTF-8"?>
+<html cmlx:fileId="C:\Users\pm286\workspace\crystaleyeTestData\html\0\3\9\0395f1a8-44ec-4898-8dc5-c2d952c52993\suppText.html" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx">
+<head>
+<meta name="generator" content="HTML Tidy, see www.w3.org"/>
+<title>(IUCr) Crystallography Journals Online - supplementary
+material</title>
+<meta name="copyright" content="© International Union of Crystallography 2009"/>
+<style type="text/css">
+    
+         <!--/* <![CDATA[ */
+      a {color:#000066; text-decoration: none;}
+      a:hover {color:#000000; text-decoration: underline;}
+          .bluetable {border: 2px solid #99ccff;}
+          .openurllink {position: absolute; right: 1.0em;} 
+          h1, h2, h3 {margin-top: 0em; margin-bottom: 0.5em;padding: 0em;}
+         /* ]]> */-->
+</style>
+
+<script language="JavaScript" src="http://journals.iucr.org/javascript/scripts.js" type="text/javascript">
+</script>
+
+<script type="text/javascript">
+var gaJsHost = (("https:" ==
+document.location.protocol) ? "https://ssl." : "http://www.");
+document.write(unescape("%3Cscript src='" + gaJsHost
++ "google-analytics.com/ga.js' type='text/javascript'%3E%3C/script%3E"));
+</script>
+
+<script type="text/javascript">
+var pageTracker = _gat._getTracker("UA-187984-3");
+pageTracker._trackPageview();
+</script>
+
+<link href="../../../../../styles/publcif.css" rel="stylesheet" type="text/css"/>
+</head>
+<body bgcolor="#FFFFFF" text="#000000">
+<a id="top" name="top"/>
+<h1 class="suptitle">supplementary materials</h1>
+
+<br/>
+<div class="buttonlinks"><a href="./index.html" target="_parent"><img src="../../../../../graphics/htmlborder.gif" alt="HTML version" align="top" border="0"/></a><a href="./bi2361.pdf"><img src="../../../../../graphics/pdfborder.gif" alt="pdf version" align="top" border="0"/></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?bi2361sup1"><img src="../../../../../graphics/cifborder.gif" alt="cif file" align="top" border="0"/></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?bi2361sup1&amp;Qmime=cif">
+<img src="../../../../../graphics/3dviewborder.gif" alt="3d view" align="top" border="0"/></a><a href="./bi2361Isup2.hkl"><img src="../../../../../graphics/structurefactorsborder.gif" alt="structure factors" align="top" border="0"/></a><a href="./bi2361sup0.html"><img src="../../../../../graphics/supplementarymaterialsborder.gif" alt="supplementary materials" align="top" border="0"/></a><a href="./bi2361checkcif.html"><img src="../../../../../graphics/checkcifborder.gif" alt="CIF check report" align="top" border="0"/></a><a href="http://scripts.iucr.org/cgi-bin/similar?wordList=adamantyl%20or%20(isopropyl%20and%20purin)%20or%20aminomethyl%20or%20methanone%20or%20trichloromethane&amp;from=bi2361">
+<img src="../../../../../graphics/similarpapersborder.gif" alt="similar papers" align="top" border="0"/></a> <a href="../../../../../../services/openaccess.html"><img src="../../../../../../logos/free.gif" alt="Open access" align="top" border="0"/></a></div>
+
+<p class="scheme"><img src="./bi2361contents.gif" alt="bi2361 scheme"/></p>
+
+<div class="bibline">
+<p><i>Acta Cryst.</i> (2009). E<b>65</b>,
+o1268    [ <a title="Open URL link" href="http://dx.doi.org/10.1107/S1600536809016596">doi:10.1107/S1600536809016596</a>
+]</p>
+</div>
+
+<h3>(1-Adamantyl){4-[(2-chloro-9-isopropyl-9<span class="it"><i>H</i></span>-purin-6-yl)aminomethyl]phenyl}methanone
+trichloromethane solvate</h3>
+
+<h3><a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Rouchal,%20M.">
+M. Rouchal</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Necas,%20M.">
+M. Necas</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=V%26iacute;cha,%20R.">
+R. Vícha</a></h3>
+
+<div class="abstract"><a id="abstract" name="abstract"/> 
+
+<div class="heading2">Abstract <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
+</div>
+
+<!-- endheading2div -->
+<p>In the title compound, C<span class="inf"><sub>26</sub></span>H<span class="inf"><sub>30</sub></span>ClN<span class="inf"><sub>5</sub></span>O·CHCl<span class="inf"><sub>3</sub></span>, the purine molecule consists of
+essentially planar benzene and purine ring systems [maximum
+deviation 0.010 (4) Å for both ring systems] forming
+a dihedral angle of 85.52 (9)°. Intermolecular N-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif"/>N
+hydrogen bonds link adjacent molecules into centrosymmetric dimers.
+The structure also contains intermolecular C-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif"/>O and C-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif"/>N
+interactions. The benzene rings form offset face-to-face <img alt="[pi]" border="0" src="/logos/entities/pi_rmgif.gif"/>-<img alt="[pi]" border="0" src="/logos/entities/pi_rmgif.gif"/>
+stacking interactions with an interplanar distance of
+3.541 (4) Å and a centroid-to-centroid distance of
+4.022 (4) Å.</p>
+</div>
+
+<!-- endabstractdiv -->
+<div class="contentslist">
+<ul>
+<li class="comment"><a title="Comment" href="#comment">Comment</a></li>
+
+<li class="relatedliterature"><a title="Related literature" href="#relatedliterature">Related literature</a></li>
+
+<li class="experimental"><a title="Experimental" href="#experimental">Experimental</a></li>
+
+<li class="computingdetails"><a title="Computing details" href="#computingdetails">Computing details</a></li>
+
+<li class="figures"><a title="Figures" href="#figures">Figures</a></li>
+
+<li><a title="(I)" href="#chemicalname1">(1-Adamantyl){4-[(2-chloro-9-isopropyl-9<i>H</i>-purin-6-
+yl)aminomethyl]phenyl}methanone trichloromethane solvate</a> 
+
+<ul>
+<li><a title="Crystal data" href="#crystaldata1">Crystal
+data</a></li>
+
+<li><a title="Data collection" href="#datacollection1">Data
+collection</a></li>
+
+<li><a title="Refinement data" href="#refinementdata1">Refinement
+data</a></li>
+
+<li class="specialdetails"><a title="Special details" href="#specialdetails1">Special details</a></li>
+
+<li class="licoords"><a title="Fractional atomic coordinates" href="#fractionalatomiccoordinates1">Fractional atomic
+coordinates</a></li>
+
+<li class="liadps"><a title="Atomic displacement parameters" href="#atomicdisplacement1">Atomic displacement parameters</a></li>
+
+<li class="ligeomlong"><a title="Geometric parameters" href="#geometricparameters1">Geometric parameters</a></li>
+
+<li class="lihbondslong"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
+
+<li class="lihbondsshort"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
+</ul>
+</li>
+
+<li class="acknowledgements"><a title="Acknowledgements" href="#acknowledgements">Acknowledgements</a></li>
+
+<li class="publreferences"><a title="References" href="#publreferences">References</a></li>
+</ul>
+</div>
+
+<!-- endcontentslistdiv -->
+<div class="comment"><a id="comment" name="comment"/> 
+
+<div class="heading2">Comment <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
+</div>
+
+<!-- endheading2div -->
+<p>Purine molecules substituted at C2, C6 and N9 are known as
+potential ATP-competitive inhibitors of cyclin-dependent kinases
+(key regulators of the cell division cycle) and due to this fact,
+they can show an anticancer activity (Legraverend &amp; Grierson,
+2006). The adamantane scaffold is often used in order to improve
+the biological properties of potential or known drugs and a number
+of compounds with various biological activity have been described,
+<i>e.g.</i> antitumor agents published by Long <i>et al.</i>
+(2007).</p>
+
+<p>The asymmetric unit of the title compound (Fig. 1) consists of a
+trisubstituted purine molecule with trichloromethane solvent in the
+ratio of one to one. Both benzene and purine rings are essentially
+planar with maximum deviation from the best plane being
+0.010 (4) Å for C19 of the purine ring and 0.010 (4)
+Å for C16 of the benzene ring. The dihedral angle between
+purine and benzene rings is 85.52 (9)°. The torsion
+angles C18/N1/C19/C22, C19/N1/C18/C15, N1/C18/C15/C16 and
+H24A/C24/N4/C21 are 173.42 (4), -79.52 (4),
+-36.80 (5) and -34.28 (5)° respectively. Adjacent
+molecules are linked into centrosymmetric pairs by intermolecular
+N1-H1A···N5<sup>i</sup> hydrogen bonds (Table 2,
+Fig. 2; symmetry code: (i) -x, 1 - y, 1 - z). The trichloromethane
+molecule forms intermolecular C-H···N and
+C-H···Cl interactions. Additional intermolecular
+interactions (Table 2) include C23-H23A···O1,
+C5-H5B···N3, C-H···Cl contacts and
+offset face-to-face <span style="font-family:Times">π</span>-<span style="font-family:Times">π</span> interactions with an
+interplanar distance of 3.541 (4) Å and a
+centroid-centroid distance of 4.022 (4) Å.</p>
+</div>
+
+<!-- endcommentdiv -->
+<div class="relatedliterature"><a id="relatedliterature" name="relatedliterature"/> 
+
+<div class="heading2">Related literature <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
+</div>
+
+<!-- endheading2div -->
+<p>The title compound was prepared according to a modified
+literature procedure (Fiorini &amp; Abel, 1998). For the synthesis
+and/or biological activity of related compounds, see: Legraverend
+&amp; Grierson (2006); Long <i>et al.</i> (2007). For related
+structures, see: Trávníček &amp; Kryštof
+(2004); Trávníček &amp; Zatloukal (2004);
+Trávníček &amp; Popa (2007<i>a</i>,<i>b</i>) Rouchal
+<i>et al.</i> (2009).</p>
+</div>
+
+<!-- endrelatedliteraturediv -->
+<div class="experimental"><a id="experimental" name="experimental"/> 
+
+<div class="heading2">Experimental <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
+</div>
+
+<!-- endheading2div -->
+<p>The title compound was prepared according to a slightly modified
+literature procedure (Fiorini &amp; Abel, 1998).
+2,6-Dichloro-9-(propan-2-yl)-9<i>H</i>-purine (0.53 mmol, 122.5 mg)
+and (1-adamantyl)-[4-(aminomethyl)phenyl]methanone hydrochloride
+(0.56 mmol, 170 mg) were dissolved in a mixture of DMF (2 ml) and
+triethylamine (1.06 mmol, 0.15 ml). The resulting solution was
+stirred under reflux for 2 h (the reaction progress was monitored
+by TLC). After this period, the mixture was diluted with water and
+extracted five times with 15 ml of diethyl ether. The combined
+organic layers were washed twice with brine and dried over sodium
+sulfate. The desired product was obtained by evaporation of the
+solvent in vacuum and purified by column chromatography (silica
+gel; petroleum ether/ethyl acetate, <i>v</i>/<i>v</i> 1:1) to give
+a colourless crystalline powder (210 mg, 86%, mp 190-192°C).
+The crystal used for data collection was acquired by evaporation
+from a chloroform solution at room temperature.</p>
+</div>
+
+<!-- endexperimentaldiv -->
+<div class="computingdetails"><a id="computingdetails" name="computingdetails"/> 
+
+<div class="heading2">Computing details <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
+</div>
+
+<!-- endheading2div -->
+<p>Data collection: <i>CrysAlis CCD</i> (Oxford Diffraction, 2006);
+cell refinement: <i>CrysAlis RED</i> (Oxford Diffraction, 2006);
+data reduction: <i>CrysAlis RED</i> (Oxford Diffraction, 2006);
+program(s) used to solve structure: <i>SHELXS97</i> (Sheldrick,
+2008); program(s) used to refine structure: <i>SHELXL97</i>
+(Sheldrick, 2008); molecular graphics: <i>ORTEP-3</i> (Farrugia,
+1997); software used to prepare material for publication:
+<i>SHELXL97</i> (Sheldrick, 2008).</p>
+</div>
+
+<!-- endcomputingdetailsdiv -->
+<div class="schemes"><a href="./bi2361scheme1.gif"/></div>
+
+<!-- endschemesdiv -->
+<div class="figures"><a id="figures" name="figures"/> 
+
+<div class="heading2">Figures <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
+</div>
+
+<!-- endheading2div -->
+<table style="table-layout:fixed" width="100%" class="nodecs">
+<colgroup span="2">
+<col width="110"/>
+<col/></colgroup>
+
+<tr>
+<td class="nodecs" align="center" width="110"><a href="./bi2361fig1.html"><img width="100" src="./bi2361fig1thm.gif" alt="[Figure 1]" align="middle"/></a> </td>
+<td class="nodecs" valign="middle">Fig. 1. The molecular structure
+with displacement ellipsoids drawn at 50% probability for non-H
+atoms. </td>
+</tr>
+
+<tr>
+<td class="nodecs" align="center" width="110"><a href="./bi2361fig2.html"><img width="100" src="./bi2361fig2thm.gif" alt="[Figure 2]" align="middle"/></a> </td>
+<td class="nodecs" valign="middle">Fig. 2. Centrosymmetric dimer
+linked by N-H···N hydrogen bonds (dashed lines).
+Displacement ellipsoids are drawn at 50% probability for non-H
+atoms. </td>
+</tr>
+</table>
+</div>
+
+<!-- endfiguresdiv -->
+<div class="datablock1">
+<div class="heading2"><a id="chemicalname1" name="chemicalname1"/>(1-Adamantyl){4-[(2-chloro-9-isopropyl-9<i>
+H</i>-purin-6- yl)aminomethyl]phenyl}methanone trichloromethane
+solvate <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
+</div>
+
+<!-- endheading2div -->
+<div class="tablewrapcrystaldatalong"><a id="crystaldata1" name="crystaldata1"/><span class="heading3">Crystal data</span>
+<!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
+<table style="table-layout:fixed" width="80%" summary="" class="tabledata">
+<colgroup span="2">
+<col width="50%"/>
+<col width="50%"/></colgroup>
+
+<tr>
+<td width="50%" class="tabledata">
+C<sub>26</sub>H<sub>30</sub>ClN<sub>5</sub>O·CHCl<sub>3</sub></td>
+<td width="50%" class="tabledata"><i>D</i><sub>x</sub> = 1.365 Mg
+m<span style="font-family:Times"><sup>−</sup></span><sup>3</sup></td>
+</tr>
+
+<tr>
+<td width="50%" class="tabledata"><i>M</i><i><sub>r</sub></i> =
+583.39</td>
+<td width="50%" class="tabledata">Melting point: 191 K</td>
+</tr>
+
+<tr>
+<td width="50%" class="tabledata">Orthorhombic,
+<i>P</i><i>b</i><i>c</i><i>a</i></td>
+<td width="50%" class="tabledata">Mo <i>K</i><span style="font-family:Times">α</span> radiation<br/>
+<span style="font-family:Times">λ</span> = 0.71073 Å</td>
+</tr>
+
+<tr>
+<td width="50%" class="tabledata">Hall symbol: -P 2ac 2ab</td>
+<td width="50%" class="tabledata">Cell parameters from 4984
+reflections</td>
+</tr>
+
+<tr>
+<td width="50%" class="tabledata"><i>a</i> = 19.434 (12)
+Å</td>
+<td width="50%" class="tabledata"><span style="font-family:Times">θ</span> = 2.6-25.0º</td>
+</tr>
+
+<tr>
+<td width="50%" class="tabledata"><i>b</i> = 13.186 (7) Å</td>
+<td width="50%" class="tabledata">µ = 0.45 mm<span style="font-family:Times"><sup>−</sup></span><sup>1</sup></td>
+</tr>
+
+<tr>
+<td width="50%" class="tabledata"><i>c</i> = 22.149 (11)
+Å</td>
+<td width="50%" class="tabledata"><i>T</i> = 120 K</td>
+</tr>
+
+<tr>
+<td width="50%" class="tabledata"><i>V</i> = 5676 (5)
+Å<sup>3</sup></td>
+<td width="50%" class="tabledata">Block, colourless</td>
+</tr>
+
+<tr>
+<td width="50%" class="tabledata"><i>Z</i> = 8</td>
+<td width="50%" class="tabledata">0.45 × 0.40 × 0.20
+mm</td>
+</tr>
+
+<tr>
+<td width="50%" class="tabledata"><i>F</i><sub>000</sub> =
+2432</td>
+<td width="50%" class="tabledata"/>
+</tr>
+</table>
+
+<!-- endtabledatatable -->
+</div>
+
+<!-- endtablewrapcrystaldatalongdiv -->
+<div class="tablewrapdatacollectionlong"><a id="datacollection1" name="datacollection1"/><span class="heading3">Data
+collection</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
+<table style="table-layout:fixed" width="80%" summary="" class="tabledata">
+<colgroup span="2">
+<col width="50%"/>
+<col width="50%"/></colgroup>
+
+<tr>
+<td width="50%" class="tabledata">Kuma KM4 CCD<br/>
+diffractometer</td>
+<td width="50%" class="tabledata">4984 independent reflections</td>
+</tr>
+
+<tr>
+<td width="50%" class="tabledata">Radiation source: fine-focus
+sealed tube</td>
+<td width="50%" class="tabledata">2981 reflections with <i>I</i>
+&gt; 2<span style="font-family:Times">σ</span>(<i>I</i>)</td>
+</tr>
+
+<tr>
+<td width="50%" class="tabledata">Monochromator: graphite</td>
+<td width="50%" class="tabledata"><i>R</i><sub>int</sub> =
+0.044</td>
+</tr>
+
+<tr>
+<td width="50%" class="tabledata">Detector resolution: 0.06 pixels
+mm<sup>-1</sup></td>
+<td width="50%" class="tabledata"><span style="font-family:Times">θ</span><sub>max</sub> =
+25.0º</td>
+</tr>
+
+<tr>
+<td width="50%" class="tabledata"><i>T</i> = 120 K</td>
+<td width="50%" class="tabledata"><span style="font-family:Times">θ</span><sub>min</sub> =
+2.6º</td>
+</tr>
+
+<tr>
+<td width="50%" class="tabledata"><span style="font-family:Times">ω</span> scans</td>
+<td width="50%" class="tabledata"><i>h</i> = <span style="font-family:Times">−</span>23→21</td>
+</tr>
+
+<tr>
+<td width="50%" class="tabledata">Absorption correction:
+multi-scan<br/>
+(CrysAlisRED; Oxford Diffraction, 2006)</td>
+<td width="50%" class="tabledata"><i>k</i> = <span style="font-family:Times">−</span>15→15</td>
+</tr>
+
+<tr>
+<td width="50%" class="tabledata"><i>T</i><sub>min</sub> = 0.738,
+<i>T</i><sub>max</sub> = 0.917</td>
+<td width="50%" class="tabledata"><i>l</i> = <span style="font-family:Times">−</span>26→21</td>
+</tr>
+
+<tr>
+<td width="50%" class="tabledata">32219 measured reflections</td>
+<td width="50%" class="tabledata"/>
+</tr>
+</table>
+
+<!-- endtabledatatable -->
+</div>
+
+<!-- endtablewrapdatacollectionlongdiv -->
+<div class="tablewraprefinementdatalong"><a id="refinementdata1" name="refinementdata1"/><span class="heading3">Refinement</span>
+<!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
+<table style="table-layout:fixed" width="80%" summary="" class="tabledata">
+<colgroup span="2">
+<col width="50%"/>
+<col width="50%"/></colgroup>
+
+<tr>
+<td width="50%" class="tabledata">Refinement on
+<i>F</i><sup>2</sup></td>
+<td width="50%" class="tabledata">Secondary atom site location:
+difference Fourier map</td>
+</tr>
+
+<tr>
+<td width="50%" class="tabledata">Least-squares matrix: full</td>
+<td width="50%" class="tabledata">Hydrogen site location: inferred
+from neighbouring sites</td>
+</tr>
+
+<tr>
+<td width="50%" class="tabledata"><i>R</i>[<i>F</i><sup>2</sup>
+&gt; 2<span style="font-family:Times">σ</span>(<i>F</i><sup>2</sup>)] =
+0.050</td>
+<td width="50%" class="tabledata">H-atom parameters
+constrained</td>
+</tr>
+
+<tr>
+<td width="50%" class="tabledata"><i>wR</i>(<i>F</i><sup>2</sup>) =
+0.177</td>
+<td width="50%" class="tabledata">  <i>w</i> = 1/[<span style="font-family:Times">σ</span><sup>2</sup>(<i>F</i><sub>o</sub><sup>
+2</sup>) + (0.0729<i>P</i>)<sup>2</sup> + 9.6676<i>P</i>]<br/>
+where <i>P</i> = (<i>F</i><sub>o</sub><sup>2</sup> +
+2<i>F</i><sub>c</sub><sup>2</sup>)/3</td>
+</tr>
+
+<tr>
+<td width="50%" class="tabledata"><i>S</i> = 1.12</td>
+<td width="50%" class="tabledata">(Δ/<span style="font-family:Times">σ</span>)<sub>max</sub> &lt;
+0.001</td>
+</tr>
+
+<tr>
+<td width="50%" class="tabledata">4984 reflections</td>
+<td width="50%" class="tabledata">Δ<span style="font-family:Times">ρ</span><sub>max</sub> = 0.71 e
+Å<span style="font-family:Times"><sup>−</sup></span><sup>3</sup></td>
+</tr>
+
+<tr>
+<td width="50%" class="tabledata">334 parameters</td>
+<td width="50%" class="tabledata">Δ<span style="font-family:Times">ρ</span><sub>min</sub> = <span style="font-family:Times">−</span>0.54 e Å<span style="font-family:Times"><sup>−</sup></span><sup>3</sup></td>
+</tr>
+
+<tr>
+<td width="50%" class="tabledata">Primary atom site location:
+structure-invariant direct methods</td>
+<td width="50%" class="tabledata">Extinction correction: none</td>
+</tr>
+</table>
+
+<!-- endtabledatatable -->
+</div>
+
+<!-- endtablewraprefinementdatalongdiv -->
+<div class="tablewrapcrystaldatashort"><a id="crystaldata1" name="crystaldata1"/><span class="heading3">Crystal data</span>
+<!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
+<table style="table-layout:fixed" width="80%" summary="" class="tabledata">
+<colgroup span="2">
+<col width="50%"/>
+<col width="50%"/></colgroup>
+
+<tr>
+<td width="50%" class="tabledata">
+C<sub>26</sub>H<sub>30</sub>ClN<sub>5</sub>O·CHCl<sub>3</sub></td>
+<td width="50%" class="tabledata"><i>V</i> = 5676 (5)
+Å<sup>3</sup></td>
+</tr>
+
+<tr>
+<td width="50%" class="tabledata"><i>M</i><i><sub>r</sub></i> =
+583.39</td>
+<td width="50%" class="tabledata"><i>Z</i> = 8</td>
+</tr>
+
+<tr>
+<td width="50%" class="tabledata">Orthorhombic,
+<i>P</i><i>b</i><i>c</i><i>a</i></td>
+<td width="50%" class="tabledata">Mo <i>K</i><span style="font-family:Times">α</span></td>
+</tr>
+
+<tr>
+<td width="50%" class="tabledata"><i>a</i> = 19.434 (12)
+Å</td>
+<td width="50%" class="tabledata">µ = 0.45 mm<span style="font-family:Times"><sup>−</sup></span><sup>1</sup></td>
+</tr>
+
+<tr>
+<td width="50%" class="tabledata"><i>b</i> = 13.186 (7) Å</td>
+<td width="50%" class="tabledata"><i>T</i> = 120 K</td>
+</tr>
+
+<tr>
+<td width="50%" class="tabledata"><i>c</i> = 22.149 (11)
+Å</td>
+<td width="50%" class="tabledata">0.45 × 0.40 × 0.20
+mm</td>
+</tr>
+</table>
+
+<!-- endtabledatatable -->
+</div>
+
+<!-- endtablewrapcrystaldatashortdiv -->
+<div class="tablewrapdatacollectionshort"><a id="datacollection1" name="datacollection1"/><span class="heading3">Data
+collection</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
+<table style="table-layout:fixed" width="80%" summary="" class="tabledata">
+<colgroup span="2">
+<col width="50%"/>
+<col width="50%"/></colgroup>
+
+<tr>
+<td width="50%" class="tabledata">Kuma KM4 CCD<br/>
+diffractometer</td>
+<td width="50%" class="tabledata">4984 independent reflections</td>
+</tr>
+
+<tr>
+<td width="50%" class="tabledata">Absorption correction:
+multi-scan<br/>
+(CrysAlisRED; Oxford Diffraction, 2006)</td>
+<td width="50%" class="tabledata">2981 reflections with <i>I</i>
+&gt; 2<span style="font-family:Times">σ</span>(<i>I</i>)</td>
+</tr>
+
+<tr>
+<td width="50%" class="tabledata"><i>T</i><sub>min</sub> = 0.738,
+<i>T</i><sub>max</sub> = 0.917</td>
+<td width="50%" class="tabledata"><i>R</i><sub>int</sub> =
+0.044</td>
+</tr>
+
+<tr>
+<td width="50%" class="tabledata">32219 measured reflections</td>
+<td width="50%" class="tabledata"/>
+</tr>
+</table>
+
+<!-- endtabledatatable -->
+</div>
+
+<!-- endtablewrapdatacollectionshortdiv -->
+<div class="tablewraprefinementdatashort"><a id="refinementdata1" name="refinementdata1"/><span class="heading3">Refinement</span>
+<!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
+<table style="table-layout:fixed" width="80%" summary="" class="tabledata">
+<colgroup span="2">
+<col width="50%"/>
+<col width="50%"/></colgroup>
+
+<tr>
+<td width="50%" class="tabledata"><i>R</i>[<i>F</i><sup>2</sup>
+&gt; 2<span style="font-family:Times">σ</span>(<i>F</i><sup>2</sup>)] =
+0.050</td>
+<td width="50%" class="tabledata">334 parameters</td>
+</tr>
+
+<tr>
+<td width="50%" class="tabledata"><i>wR</i>(<i>F</i><sup>2</sup>) =
+0.177</td>
+<td width="50%" class="tabledata">H-atom parameters
+constrained</td>
+</tr>
+
+<tr>
+<td width="50%" class="tabledata"><i>S</i> = 1.12</td>
+<td width="50%" class="tabledata">Δ<span style="font-family:Times">ρ</span><sub>max</sub> = 0.71 e
+Å<span style="font-family:Times"><sup>−</sup></span><sup>3</sup></td>
+</tr>
+
+<tr>
+<td width="50%" class="tabledata">4984 reflections</td>
+<td width="50%" class="tabledata">Δ<span style="font-family:Times">ρ</span><sub>min</sub> = <span style="font-family:Times">−</span>0.54 e Å<span style="font-family:Times"><sup>−</sup></span><sup>3</sup></td>
+</tr>
+</table>
+
+<!-- endtabledatatable -->
+</div>
+
+<!-- endtablewraprefinementdatashortdiv -->
+<div class="specialdetails"><a id="specialdetails1" name="specialdetails1"/><span class="heading3">Special
+details</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
+<table style="table-layout:fixed" width="100%" class="tabledata">
+<tr>
+<td class="tabledata">
+<p><b>Geometry</b>. All e.s.d.'s (except the e.s.d. in the
+dihedral angle between two l.s. planes) are estimated using the
+full covariance matrix. The cell e.s.d.'s are taken into
+account individually in the estimation of e.s.d.'s in
+distances, angles and torsion angles; correlations between
+e.s.d.'s in cell parameters are only used when they are defined
+by crystal symmetry. An approximate (isotropic) treatment of cell
+e.s.d.'s is used for estimating e.s.d.'s involving l.s.
+planes.</p>
+</td>
+</tr>
+
+<tr>
+<td class="tabledata">
+<p><b>Refinement</b>. Refinement of <i>F</i><sup>2</sup> against
+ALL reflections. The weighted <i>R</i>-factor <i>wR</i> and
+goodness of fit <i>S</i> are based on <i>F</i><sup>2</sup>,
+conventional <i>R</i>-factors <i>R</i> are based on <i>F</i>, with
+<i>F</i> set to zero for negative <i>F</i><sup>2</sup>. The
+threshold expression of <i>F</i><sup>2</sup> &gt; 2<span style="font-family:Times">σ</span>(<i>F</i><sup>2</sup>) is
+used only for calculating <i>R</i>-factors(gt) <i>etc</i>. and is
+not relevant to the choice of reflections for refinement.
+<i>R</i>-factors based on <i>F</i><sup>2</sup> are statistically
+about twice as large as those based on <i>F</i>, and <i>R</i>-
+factors based on ALL data will be even larger.</p>
+</td>
+</tr>
+</table>
+</div>
+
+<!-- endspecialdetailsdiv -->
+<div class="tablewrapcoords"><a id="fractionalatomiccoordinates1" name="fractionalatomiccoordinates1"/> <span class="heading3">Fractional atomic coordinates and isotropic or
+equivalent isotropic displacement parameters
+(Å<sup>2</sup>)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span>
+<!-- endtoplinkspan -->
+<table style="table-layout:fixed" width="100%" summary="" class="tabledata">
+<tr>
+<td class="tabledata"/>
+<td class="tabledata"><i>x</i></td>
+<td class="tabledata"><i>y</i></td>
+<td class="tabledata"><i>z</i></td>
+<td class="tabledata">
+<i>U</i><sub>iso</sub>*/<i>U</i><sub>eq</sub></td>
+<td class="tabledata"/>
+</tr>
+
+<tr>
+<td class="tabledata">Cl1</td>
+<td class="tabledata">0.15090 (5)</td>
+<td class="tabledata">0.68048 (7)</td>
+<td class="tabledata">0.25476 (4)</td>
+<td class="tabledata">0.0305 (3)</td>
+<td class="tabledata"/>
+</tr>
+
+<tr>
+<td class="tabledata">O1</td>
+<td class="tabledata">0.13811 (13)</td>
+<td class="tabledata">1.1399 (2)</td>
+<td class="tabledata">0.50691 (13)</td>
+<td class="tabledata">0.0320 (7)</td>
+<td class="tabledata"/>
+</tr>
+
+<tr>
+<td class="tabledata">N1</td>
+<td class="tabledata">0.00385 (14)</td>
+<td class="tabledata">0.6307 (2)</td>
+<td class="tabledata">0.43338 (14)</td>
+<td class="tabledata">0.0230 (7)</td>
+<td class="tabledata"/>
+</tr>
+
+<tr>
+<td class="tabledata">H1A</td>
+<td class="tabledata"><span style="font-family:Times">−</span>0.0135</td>
+<td class="tabledata">0.5931</td>
+<td class="tabledata">0.4625</td>
+<td class="tabledata">0.028*</td>
+<td class="tabledata"/>
+</tr>
+
+<tr>
+<td class="tabledata">N2</td>
+<td class="tabledata">0.07497 (15)</td>
+<td class="tabledata">0.6451 (2)</td>
+<td class="tabledata">0.34920 (14)</td>
+<td class="tabledata">0.0226 (7)</td>
+<td class="tabledata"/>
+</tr>
+
+<tr>
+<td class="tabledata">N3</td>
+<td class="tabledata">0.15847 (14)</td>
+<td class="tabledata">0.5170 (2)</td>
+<td class="tabledata">0.32042 (13)</td>
+<td class="tabledata">0.0217 (7)</td>
+<td class="tabledata"/>
+</tr>
+
+<tr>
+<td class="tabledata">N4</td>
+<td class="tabledata">0.15553 (15)</td>
+<td class="tabledata">0.3704 (2)</td>
+<td class="tabledata">0.38744 (13)</td>
+<td class="tabledata">0.0233 (7)</td>
+<td class="tabledata"/>
+</tr>
+
+<tr>
+<td class="tabledata">N5</td>
+<td class="tabledata">0.07206 (15)</td>
+<td class="tabledata">0.4204 (2)</td>
+<td class="tabledata">0.45195 (14)</td>
+<td class="tabledata">0.0256 (7)</td>
+<td class="tabledata"/>
+</tr>
+
+<tr>
+<td class="tabledata">C1</td>
+<td class="tabledata">0.21373 (18)</td>
+<td class="tabledata">1.0428 (3)</td>
+<td class="tabledata">0.56796 (17)</td>
+<td class="tabledata">0.0254 (9)</td>
+<td class="tabledata"/>
+</tr>
+
+<tr>
+<td class="tabledata">C2</td>
+<td class="tabledata">0.2555 (2)</td>
+<td class="tabledata">1.1416 (3)</td>
+<td class="tabledata">0.56949 (19)</td>
+<td class="tabledata">0.0307 (9)</td>
+<td class="tabledata"/>
+</tr>
+
+<tr>
+<td class="tabledata">H2B</td>
+<td class="tabledata">0.2251</td>
+<td class="tabledata">1.1982</td>
+<td class="tabledata">0.5819</td>
+<td class="tabledata">0.037*</td>
+<td class="tabledata"/>
+</tr>
+
+<tr>
+<td class="tabledata">H2C</td>
+<td class="tabledata">0.2729</td>
+<td class="tabledata">1.1566</td>
+<td class="tabledata">0.5284</td>
+<td class="tabledata">0.037*</td>
+<td class="tabledata"/>
+</tr>
+
+<tr>
+<td class="tabledata">C3</td>
+<td class="tabledata">0.3165 (2)</td>
+<td class="tabledata">1.1347 (3)</td>
+<td class="tabledata">0.61349 (18)</td>
+<td class="tabledata">0.0322 (10)</td>
+<td class="tabledata"/>
+</tr>
+
+<tr>
+<td class="tabledata">H3B</td>
+<td class="tabledata">0.3428</td>
+<td class="tabledata">1.2000</td>
+<td class="tabledata">0.6132</td>
+<td class="tabledata">0.039*</td>
+<td class="tabledata"/>
+</tr>
+
+<tr>
+<td class="tabledata">C4</td>
+<td class="tabledata">0.2899 (2)</td>
+<td class="tabledata">1.1132 (3)</td>
+<td class="tabledata">0.67731 (19)</td>
+<td class="tabledata">0.0355 (10)</td>
+<td class="tabledata"/>
+</tr>
+
+<tr>
+<td class="tabledata">H4A</td>
+<td class="tabledata">0.2600</td>
+<td class="tabledata">1.1696</td>
+<td class="tabledata">0.6908</td>
+<td class="tabledata">0.043*</td>
+<td class="tabledata"/>
+</tr>
+
+<tr>
+<td class="tabledata">H4B</td>
+<td class="tabledata">0.3292</td>
+<td class="tabledata">1.1080</td>
+<td class="tabledata">0.7056</td>
+<td class="tabledata">0.043*</td>
+<td class="tabledata"/>
+</tr>
+
+<tr>
+<td class="tabledata">C5</td>
+<td class="tabledata">0.2487 (2)</td>
+<td class="tabledata">1.0128 (3)</td>
+<td class="tabledata">0.67746 (18)</td>
+<td class="tabledata">0.0322 (10)</td>
+<td class="tabledata"/>
+</tr>
+
+<tr>
+<td class="tabledata">H5B</td>
+<td class="tabledata">0.2315</td>
+<td class="tabledata">0.9988</td>
+<td class="tabledata">0.7192</td>
+<td class="tabledata">0.039*</td>
+<td class="tabledata"/>
+</tr>
+
+<tr>
+<td class="tabledata">C6</td>
+<td class="tabledata">0.2956 (2)</td>
+<td class="tabledata">0.9260 (3)</td>
+<td class="tabledata">0.65710 (19)</td>
+<td class="tabledata">0.0361 (10)</td>
+<td class="tabledata"/>
+</tr>
+
+<tr>
+<td class="tabledata">H6A</td>
+<td class="tabledata">0.2695</td>
+<td class="tabledata">0.8615</td>
+<td class="tabledata">0.6572</td>
+<td class="tabledata">0.043*</td>
+<td class="tabledata"/>
+</tr>
+
+<tr>
+<td class="tabledata">H6B</td>
+<td class="tabledata">0.3346</td>
+<td class="tabledata">0.9192</td>
+<td class="tabledata">0.6856</td>
+<td class="tabledata">0.043*</td>
+<td class="tabledata"/>
+</tr>
+
+<tr>
+<td class="tabledata">C7</td>
+<td class="tabledata">0.3232 (2)</td>
+<td class="tabledata">0.9470 (3)</td>
+<td class="tabledata">0.59318 (18)</td>
+<td class="tabledata">0.0299 (9)</td>
+<td class="tabledata"/>
+</tr>
+
+<tr>
+<td class="tabledata">H7A</td>
+<td class="tabledata">0.3539</td>
+<td class="tabledata">0.8901</td>
+<td class="tabledata">0.5805</td>
+<td class="tabledata">0.036*</td>
+<td class="tabledata"/>
+</tr>
+
+<tr>
+<td class="tabledata">C8</td>
+<td class="tabledata">0.26304 (19)</td>
+<td class="tabledata">0.9563 (3)</td>
+<td class="tabledata">0.54841 (17)</td>
+<td class="tabledata">0.0270 (9)</td>
+<td class="tabledata"/>
+</tr>
+
+<tr>
+<td class="tabledata">H8A</td>
+<td class="tabledata">0.2375</td>
+<td class="tabledata">0.8914</td>
+<td class="tabledata">0.5469</td>
+<td class="tabledata">0.032*</td>
+<td class="tabledata"/>
+</tr>
+
+<tr>
+<td class="tabledata">H8B</td>
+<td class="tabledata">0.2811</td>
+<td class="tabledata">0.9705</td>
+<td class="tabledata">0.5075</td>
+<td class="tabledata">0.032*</td>
+<td class="tabledata"/>
+</tr>
+
+<tr>
+<td class="tabledata">C9</td>
+<td class="tabledata">0.18688 (19)</td>
+<td class="tabledata">1.0227 (3)</td>
+<td class="tabledata">0.63391 (17)</td>
+<td class="tabledata">0.0282 (9)</td>
+<td class="tabledata"/>
+</tr>
+
+<tr>
+<td class="tabledata">H9A</td>
+<td class="tabledata">0.1570</td>
+<td class="tabledata">1.0794</td>
+<td class="tabledata">0.6469</td>
+<td class="tabledata">0.034*</td>
+<td class="tabledata"/>
+</tr>
+
+<tr>
+<td class="tabledata">H9B</td>
+<td class="tabledata">0.1593</td>
+<td class="tabledata">0.9596</td>
+<td class="tabledata">0.6347</td>
+<td class="tabledata">0.034*</td>
+<td class="tabledata"/>
+</tr>
+
+<tr>
+<td class="tabledata">C10</td>
+<td class="tabledata">0.3642 (2)</td>
+<td class="tabledata">1.0465 (3)</td>
+<td class="tabledata">0.59343 (19)</td>
+<td class="tabledata">0.0340 (10)</td>
+<td class="tabledata"/>
+</tr>
+
+<tr>
+<td class="tabledata">H10A</td>
+<td class="tabledata">0.3824</td>
+<td class="tabledata">1.0603</td>
+<td class="tabledata">0.5525</td>
+<td class="tabledata">0.041*</td>
+<td class="tabledata"/>
+</tr>
+
+<tr>
+<td class="tabledata">H10B</td>
+<td class="tabledata">0.4036</td>
+<td class="tabledata">1.0408</td>
+<td class="tabledata">0.6216</td>
+<td class="tabledata">0.041*</td>
+<td class="tabledata"/>
+</tr>
+
+<tr>
+<td class="tabledata">C11</td>
+<td class="tabledata">0.15273 (18)</td>
+<td class="tabledata">1.0551 (3)</td>
+<td class="tabledata">0.52472 (17)</td>
+<td class="tabledata">0.0239 (9)</td>
+<td class="tabledata"/>
+</tr>
+
+<tr>
+<td class="tabledata">C12</td>
+<td class="tabledata">0.10965 (18)</td>
+<td class="tabledata">0.9675 (3)</td>
+<td class="tabledata">0.50235 (17)</td>
+<td class="tabledata">0.0243 (9)</td>
+<td class="tabledata"/>
+</tr>
+
+<tr>
+<td class="tabledata">C13</td>
+<td class="tabledata">0.07214 (18)</td>
+<td class="tabledata">0.9841 (3)</td>
+<td class="tabledata">0.44859 (17)</td>
+<td class="tabledata">0.0271 (9)</td>
+<td class="tabledata"/>
+</tr>
+
+<tr>
+<td class="tabledata">H13A</td>
+<td class="tabledata">0.0749</td>
+<td class="tabledata">1.0479</td>
+<td class="tabledata">0.4288</td>
+<td class="tabledata">0.033*</td>
+<td class="tabledata"/>
+</tr>
+
+<tr>
+<td class="tabledata">C14</td>
+<td class="tabledata">0.03137 (19)</td>
+<td class="tabledata">0.9082 (3)</td>
+<td class="tabledata">0.42450 (18)</td>
+<td class="tabledata">0.0300 (9)</td>
+<td class="tabledata"/>
+</tr>
+
+<tr>
+<td class="tabledata">H14A</td>
+<td class="tabledata">0.0066</td>
+<td class="tabledata">0.9209</td>
+<td class="tabledata">0.3883</td>
+<td class="tabledata">0.036*</td>
+<td class="tabledata"/>
+</tr>
+
+<tr>
+<td class="tabledata">C15</td>
+<td class="tabledata">0.02571 (18)</td>
+<td class="tabledata">0.8139 (3)</td>
+<td class="tabledata">0.45191 (17)</td>
+<td class="tabledata">0.0241 (8)</td>
+<td class="tabledata"/>
+</tr>
+
+<tr>
+<td class="tabledata">C16</td>
+<td class="tabledata">0.06142 (19)</td>
+<td class="tabledata">0.7977 (3)</td>
+<td class="tabledata">0.50545 (18)</td>
+<td class="tabledata">0.0282 (9)</td>
+<td class="tabledata"/>
+</tr>
+
+<tr>
+<td class="tabledata">H16A</td>
+<td class="tabledata">0.0571</td>
+<td class="tabledata">0.7345</td>
+<td class="tabledata">0.5256</td>
+<td class="tabledata">0.034*</td>
+<td class="tabledata"/>
+</tr>
+
+<tr>
+<td class="tabledata">C17</td>
+<td class="tabledata">0.10368 (19)</td>
+<td class="tabledata">0.8731 (3)</td>
+<td class="tabledata">0.53013 (18)</td>
+<td class="tabledata">0.0266 (9)</td>
+<td class="tabledata"/>
+</tr>
+
+<tr>
+<td class="tabledata">H17A</td>
+<td class="tabledata">0.1285</td>
+<td class="tabledata">0.8598</td>
+<td class="tabledata">0.5662</td>
+<td class="tabledata">0.032*</td>
+<td class="tabledata"/>
+</tr>
+
+<tr>
+<td class="tabledata">C18</td>
+<td class="tabledata"><span style="font-family:Times">−</span>0.02097 (19)</td>
+<td class="tabledata">0.7331 (3)</td>
+<td class="tabledata">0.42573 (17)</td>
+<td class="tabledata">0.0248 (9)</td>
+<td class="tabledata"/>
+</tr>
+
+<tr>
+<td class="tabledata">H18A</td>
+<td class="tabledata"><span style="font-family:Times">−</span>0.0668</td>
+<td class="tabledata">0.7388</td>
+<td class="tabledata">0.4450</td>
+<td class="tabledata">0.030*</td>
+<td class="tabledata"/>
+</tr>
+
+<tr>
+<td class="tabledata">H18B</td>
+<td class="tabledata"><span style="font-family:Times">−</span>0.0270</td>
+<td class="tabledata">0.7465</td>
+<td class="tabledata">0.3821</td>
+<td class="tabledata">0.030*</td>
+<td class="tabledata"/>
+</tr>
+
+<tr>
+<td class="tabledata">C19</td>
+<td class="tabledata">0.05284 (17)</td>
+<td class="tabledata">0.5906 (3)</td>
+<td class="tabledata">0.39739 (16)</td>
+<td class="tabledata">0.0206 (8)</td>
+<td class="tabledata"/>
+</tr>
+
+<tr>
+<td class="tabledata">C20</td>
+<td class="tabledata">0.12500 (18)</td>
+<td class="tabledata">0.6035 (3)</td>
+<td class="tabledata">0.31567 (16)</td>
+<td class="tabledata">0.0242 (9)</td>
+<td class="tabledata"/>
+</tr>
+
+<tr>
+<td class="tabledata">C21</td>
+<td class="tabledata">0.13385 (17)</td>
+<td class="tabledata">0.4650 (3)</td>
+<td class="tabledata">0.36843 (16)</td>
+<td class="tabledata">0.0213 (8)</td>
+<td class="tabledata"/>
+</tr>
+
+<tr>
+<td class="tabledata">C22</td>
+<td class="tabledata">0.08232 (17)</td>
+<td class="tabledata">0.4945 (3)</td>
+<td class="tabledata">0.40833 (16)</td>
+<td class="tabledata">0.0203 (8)</td>
+<td class="tabledata"/>
+</tr>
+
+<tr>
+<td class="tabledata">C23</td>
+<td class="tabledata">0.11642 (19)</td>
+<td class="tabledata">0.3486 (3)</td>
+<td class="tabledata">0.43759 (17)</td>
+<td class="tabledata">0.0251 (9)</td>
+<td class="tabledata"/>
+</tr>
+
+<tr>
+<td class="tabledata">H23A</td>
+<td class="tabledata">0.1209</td>
+<td class="tabledata">0.2874</td>
+<td class="tabledata">0.4599</td>
+<td class="tabledata">0.030*</td>
+<td class="tabledata"/>
+</tr>
+
+<tr>
+<td class="tabledata">C24</td>
+<td class="tabledata">0.21277 (18)</td>
+<td class="tabledata">0.3110 (3)</td>
+<td class="tabledata">0.35970 (18)</td>
+<td class="tabledata">0.0279 (9)</td>
+<td class="tabledata"/>
+</tr>
+
+<tr>
+<td class="tabledata">H24A</td>
+<td class="tabledata">0.2129</td>
+<td class="tabledata">0.3250</td>
+<td class="tabledata">0.3153</td>
+<td class="tabledata">0.033*</td>
+<td class="tabledata"/>
+</tr>
+
+<tr>
+<td class="tabledata">C25</td>
+<td class="tabledata">0.2812 (2)</td>
+<td class="tabledata">0.3476 (4)</td>
+<td class="tabledata">0.3856 (2)</td>
+<td class="tabledata">0.0502 (13)</td>
+<td class="tabledata"/>
+</tr>
+
+<tr>
+<td class="tabledata">H25A</td>
+<td class="tabledata">0.2864</td>
+<td class="tabledata">0.4203</td>
+<td class="tabledata">0.3779</td>
+<td class="tabledata">0.075*</td>
+<td class="tabledata"/>
+</tr>
+
+<tr>
+<td class="tabledata">H25B</td>
+<td class="tabledata">0.3191</td>
+<td class="tabledata">0.3106</td>
+<td class="tabledata">0.3664</td>
+<td class="tabledata">0.075*</td>
+<td class="tabledata"/>
+</tr>
+
+<tr>
+<td class="tabledata">H25C</td>
+<td class="tabledata">0.2821</td>
+<td class="tabledata">0.3352</td>
+<td class="tabledata">0.4292</td>
+<td class="tabledata">0.075*</td>
+<td class="tabledata"/>
+</tr>
+
+<tr>
+<td class="tabledata">C26</td>
+<td class="tabledata">0.2007 (2)</td>
+<td class="tabledata">0.1985 (3)</td>
+<td class="tabledata">0.3687 (2)</td>
+<td class="tabledata">0.0460 (12)</td>
+<td class="tabledata"/>
+</tr>
+
+<tr>
+<td class="tabledata">H26A</td>
+<td class="tabledata">0.1564</td>
+<td class="tabledata">0.1796</td>
+<td class="tabledata">0.3508</td>
+<td class="tabledata">0.069*</td>
+<td class="tabledata"/>
+</tr>
+
+<tr>
+<td class="tabledata">H26B</td>
+<td class="tabledata">0.2001</td>
+<td class="tabledata">0.1831</td>
+<td class="tabledata">0.4120</td>
+<td class="tabledata">0.069*</td>
+<td class="tabledata"/>
+</tr>
+
+<tr>
+<td class="tabledata">H26C</td>
+<td class="tabledata">0.2377</td>
+<td class="tabledata">0.1602</td>
+<td class="tabledata">0.3491</td>
+<td class="tabledata">0.069*</td>
+<td class="tabledata"/>
+</tr>
+
+<tr>
+<td class="tabledata">C27</td>
+<td class="tabledata">0.5087 (2)</td>
+<td class="tabledata">1.1979 (4)</td>
+<td class="tabledata">0.7415 (2)</td>
+<td class="tabledata">0.0520 (14)</td>
+<td class="tabledata"/>
+</tr>
+
+<tr>
+<td class="tabledata">H27A</td>
+<td class="tabledata">0.4751</td>
+<td class="tabledata">1.2334</td>
+<td class="tabledata">0.7683</td>
+<td class="tabledata">0.062*</td>
+<td class="tabledata"/>
+</tr>
+
+<tr>
+<td class="tabledata">Cl11</td>
+<td class="tabledata">0.49438 (8)</td>
+<td class="tabledata">1.06661 (13)</td>
+<td class="tabledata">0.74624 (7)</td>
+<td class="tabledata">0.0720 (5)</td>
+<td class="tabledata"/>
+</tr>
+
+<tr>
+<td class="tabledata">Cl12</td>
+<td class="tabledata">0.49582 (6)</td>
+<td class="tabledata">1.23926 (13)</td>
+<td class="tabledata">0.66603 (5)</td>
+<td class="tabledata">0.0630 (4)</td>
+<td class="tabledata"/>
+</tr>
+
+<tr>
+<td class="tabledata">Cl13</td>
+<td class="tabledata">0.59279 (6)</td>
+<td class="tabledata">1.22798 (13)</td>
+<td class="tabledata">0.76534 (6)</td>
+<td class="tabledata">0.0635 (5)</td>
+<td class="tabledata"/>
+</tr>
+</table>
+</div>
+
+<!-- endtablewrapcoordsdiv -->
+<div class="tablewrapadps"><a id="atomicdisplacement1" name="atomicdisplacement1"/> <span class="heading3">Atomic
+displacement parameters (Å<sup>2</sup>)</span>
+<!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
+<table style="table-layout:fixed" width="100%" summary="" class="tabledata">
+<tr>
+<td class="tabledata"/>
+<td class="tabledata"><i>U</i><sup>11</sup></td>
+<td class="tabledata"><i>U</i><sup>22</sup></td>
+<td class="tabledata"><i>U</i><sup>33</sup></td>
+<td class="tabledata"><i>U</i><sup>12</sup></td>
+<td class="tabledata"><i>U</i><sup>13</sup></td>
+<td class="tabledata"><i>U</i><sup>23</sup></td>
+</tr>
+
+<tr>
+<td class="tabledata">Cl1</td>
+<td class="tabledata">0.0316 (5)</td>
+<td class="tabledata">0.0309 (6)</td>
+<td class="tabledata">0.0291 (5)</td>
+<td class="tabledata">0.0028 (4)</td>
+<td class="tabledata">0.0083 (4)</td>
+<td class="tabledata">0.0085 (4)</td>
+</tr>
+
+<tr>
+<td class="tabledata">O1</td>
+<td class="tabledata">0.0316 (15)</td>
+<td class="tabledata">0.0228 (15)</td>
+<td class="tabledata">0.0416 (18)</td>
+<td class="tabledata">0.0013 (12)</td>
+<td class="tabledata"><span style="font-family:Times">−</span>0.0007 (12)</td>
+<td class="tabledata">0.0059 (13)</td>
+</tr>
+
+<tr>
+<td class="tabledata">N1</td>
+<td class="tabledata">0.0249 (16)</td>
+<td class="tabledata">0.0199 (17)</td>
+<td class="tabledata">0.0242 (17)</td>
+<td class="tabledata"><span style="font-family:Times">−</span>0.0002 (13)</td>
+<td class="tabledata">0.0038 (13)</td>
+<td class="tabledata">0.0003 (14)</td>
+</tr>
+
+<tr>
+<td class="tabledata">N2</td>
+<td class="tabledata">0.0203 (15)</td>
+<td class="tabledata">0.0249 (17)</td>
+<td class="tabledata">0.0224 (17)</td>
+<td class="tabledata">0.0011 (13)</td>
+<td class="tabledata">0.0007 (13)</td>
+<td class="tabledata">0.0029 (14)</td>
+</tr>
+
+<tr>
+<td class="tabledata">N3</td>
+<td class="tabledata">0.0206 (15)</td>
+<td class="tabledata">0.0228 (17)</td>
+<td class="tabledata">0.0216 (17)</td>
+<td class="tabledata">0.0001 (13)</td>
+<td class="tabledata">0.0018 (13)</td>
+<td class="tabledata"><span style="font-family:Times">−</span>0.0025 (14)</td>
+</tr>
+
+<tr>
+<td class="tabledata">N4</td>
+<td class="tabledata">0.0219 (16)</td>
+<td class="tabledata">0.0286 (19)</td>
+<td class="tabledata">0.0194 (17)</td>
+<td class="tabledata">0.0041 (13)</td>
+<td class="tabledata">0.0006 (13)</td>
+<td class="tabledata"><span style="font-family:Times">−</span>0.0001 (14)</td>
+</tr>
+
+<tr>
+<td class="tabledata">N5</td>
+<td class="tabledata">0.0247 (16)</td>
+<td class="tabledata">0.0278 (19)</td>
+<td class="tabledata">0.0243 (18)</td>
+<td class="tabledata">0.0027 (14)</td>
+<td class="tabledata"><span style="font-family:Times">−</span>0.0008 (14)</td>
+<td class="tabledata"><span style="font-family:Times">−</span>0.0014 (15)</td>
+</tr>
+
+<tr>
+<td class="tabledata">C1</td>
+<td class="tabledata">0.025 (2)</td>
+<td class="tabledata">0.025 (2)</td>
+<td class="tabledata">0.026 (2)</td>
+<td class="tabledata">0.0004 (16)</td>
+<td class="tabledata">0.0031 (16)</td>
+<td class="tabledata"><span style="font-family:Times">−</span>0.0034 (17)</td>
+</tr>
+
+<tr>
+<td class="tabledata">C2</td>
+<td class="tabledata">0.033 (2)</td>
+<td class="tabledata">0.026 (2)</td>
+<td class="tabledata">0.033 (2)</td>
+<td class="tabledata"><span style="font-family:Times">−</span>0.0035 (18)</td>
+<td class="tabledata">0.0026 (18)</td>
+<td class="tabledata">0.0040 (18)</td>
+</tr>
+
+<tr>
+<td class="tabledata">C3</td>
+<td class="tabledata">0.032 (2)</td>
+<td class="tabledata">0.029 (2)</td>
+<td class="tabledata">0.035 (2)</td>
+<td class="tabledata"><span style="font-family:Times">−</span>0.0052 (18)</td>
+<td class="tabledata"><span style="font-family:Times">−</span>0.0028 (18)</td>
+<td class="tabledata"><span style="font-family:Times">−</span>0.0020 (19)</td>
+</tr>
+
+<tr>
+<td class="tabledata">C4</td>
+<td class="tabledata">0.040 (2)</td>
+<td class="tabledata">0.035 (3)</td>
+<td class="tabledata">0.031 (2)</td>
+<td class="tabledata"><span style="font-family:Times">−</span>0.0030 (19)</td>
+<td class="tabledata">0.0001 (19)</td>
+<td class="tabledata"><span style="font-family:Times">−</span>0.0044 (19)</td>
+</tr>
+
+<tr>
+<td class="tabledata">C5</td>
+<td class="tabledata">0.038 (2)</td>
+<td class="tabledata">0.031 (2)</td>
+<td class="tabledata">0.027 (2)</td>
+<td class="tabledata"><span style="font-family:Times">−</span>0.0051 (19)</td>
+<td class="tabledata">0.0010 (18)</td>
+<td class="tabledata"><span style="font-family:Times">−</span>0.0044 (19)</td>
+</tr>
+
+<tr>
+<td class="tabledata">C6</td>
+<td class="tabledata">0.041 (2)</td>
+<td class="tabledata">0.032 (2)</td>
+<td class="tabledata">0.035 (3)</td>
+<td class="tabledata"><span style="font-family:Times">−</span>0.0031 (19)</td>
+<td class="tabledata"><span style="font-family:Times">−</span>0.0089 (19)</td>
+<td class="tabledata">0.000 (2)</td>
+</tr>
+
+<tr>
+<td class="tabledata">C7</td>
+<td class="tabledata">0.026 (2)</td>
+<td class="tabledata">0.030 (2)</td>
+<td class="tabledata">0.034 (2)</td>
+<td class="tabledata">0.0021 (17)</td>
+<td class="tabledata">0.0001 (17)</td>
+<td class="tabledata"><span style="font-family:Times">−</span>0.0043 (18)</td>
+</tr>
+
+<tr>
+<td class="tabledata">C8</td>
+<td class="tabledata">0.027 (2)</td>
+<td class="tabledata">0.027 (2)</td>
+<td class="tabledata">0.027 (2)</td>
+<td class="tabledata">0.0045 (17)</td>
+<td class="tabledata">0.0045 (16)</td>
+<td class="tabledata"><span style="font-family:Times">−</span>0.0048 (17)</td>
+</tr>
+
+<tr>
+<td class="tabledata">C9</td>
+<td class="tabledata">0.029 (2)</td>
+<td class="tabledata">0.027 (2)</td>
+<td class="tabledata">0.029 (2)</td>
+<td class="tabledata"><span style="font-family:Times">−</span>0.0016 (17)</td>
+<td class="tabledata">0.0082 (17)</td>
+<td class="tabledata"><span style="font-family:Times">−</span>0.0007 (18)</td>
+</tr>
+
+<tr>
+<td class="tabledata">C10</td>
+<td class="tabledata">0.025 (2)</td>
+<td class="tabledata">0.043 (3)</td>
+<td class="tabledata">0.034 (2)</td>
+<td class="tabledata"><span style="font-family:Times">−</span>0.0083 (19)</td>
+<td class="tabledata">0.0008 (18)</td>
+<td class="tabledata"><span style="font-family:Times">−</span>0.003 (2)</td>
+</tr>
+
+<tr>
+<td class="tabledata">C11</td>
+<td class="tabledata">0.0235 (19)</td>
+<td class="tabledata">0.021 (2)</td>
+<td class="tabledata">0.028 (2)</td>
+<td class="tabledata">0.0037 (16)</td>
+<td class="tabledata">0.0087 (16)</td>
+<td class="tabledata">0.0004 (17)</td>
+</tr>
+
+<tr>
+<td class="tabledata">C12</td>
+<td class="tabledata">0.0178 (18)</td>
+<td class="tabledata">0.021 (2)</td>
+<td class="tabledata">0.034 (2)</td>
+<td class="tabledata">0.0045 (15)</td>
+<td class="tabledata">0.0049 (16)</td>
+<td class="tabledata"><span style="font-family:Times">−</span>0.0014 (18)</td>
+</tr>
+
+<tr>
+<td class="tabledata">C13</td>
+<td class="tabledata">0.0251 (19)</td>
+<td class="tabledata">0.026 (2)</td>
+<td class="tabledata">0.030 (2)</td>
+<td class="tabledata">0.0045 (17)</td>
+<td class="tabledata">0.0018 (17)</td>
+<td class="tabledata">0.0063 (18)</td>
+</tr>
+
+<tr>
+<td class="tabledata">C14</td>
+<td class="tabledata">0.025 (2)</td>
+<td class="tabledata">0.037 (3)</td>
+<td class="tabledata">0.029 (2)</td>
+<td class="tabledata">0.0029 (18)</td>
+<td class="tabledata"><span style="font-family:Times">−</span>0.0020 (17)</td>
+<td class="tabledata">0.0032 (19)</td>
+</tr>
+
+<tr>
+<td class="tabledata">C15</td>
+<td class="tabledata">0.0221 (19)</td>
+<td class="tabledata">0.025 (2)</td>
+<td class="tabledata">0.025 (2)</td>
+<td class="tabledata">0.0013 (16)</td>
+<td class="tabledata">0.0078 (15)</td>
+<td class="tabledata"><span style="font-family:Times">−</span>0.0009 (17)</td>
+</tr>
+
+<tr>
+<td class="tabledata">C16</td>
+<td class="tabledata">0.029 (2)</td>
+<td class="tabledata">0.029 (2)</td>
+<td class="tabledata">0.027 (2)</td>
+<td class="tabledata"><span style="font-family:Times">−</span>0.0014 (17)</td>
+<td class="tabledata">0.0030 (17)</td>
+<td class="tabledata">0.0037 (18)</td>
+</tr>
+
+<tr>
+<td class="tabledata">C17</td>
+<td class="tabledata">0.029 (2)</td>
+<td class="tabledata">0.022 (2)</td>
+<td class="tabledata">0.029 (2)</td>
+<td class="tabledata"><span style="font-family:Times">−</span>0.0009 (16)</td>
+<td class="tabledata"><span style="font-family:Times">−</span>0.0039 (17)</td>
+<td class="tabledata">0.0028 (17)</td>
+</tr>
+
+<tr>
+<td class="tabledata">C18</td>
+<td class="tabledata">0.0267 (19)</td>
+<td class="tabledata">0.025 (2)</td>
+<td class="tabledata">0.023 (2)</td>
+<td class="tabledata">0.0044 (16)</td>
+<td class="tabledata">0.0016 (16)</td>
+<td class="tabledata">0.0000 (17)</td>
+</tr>
+
+<tr>
+<td class="tabledata">C19</td>
+<td class="tabledata">0.0153 (17)</td>
+<td class="tabledata">0.021 (2)</td>
+<td class="tabledata">0.025 (2)</td>
+<td class="tabledata"><span style="font-family:Times">−</span>0.0035 (15)</td>
+<td class="tabledata"><span style="font-family:Times">−</span>0.0049 (15)</td>
+<td class="tabledata"><span style="font-family:Times">−</span>0.0059 (17)</td>
+</tr>
+
+<tr>
+<td class="tabledata">C20</td>
+<td class="tabledata">0.0238 (19)</td>
+<td class="tabledata">0.028 (2)</td>
+<td class="tabledata">0.021 (2)</td>
+<td class="tabledata">0.0000 (16)</td>
+<td class="tabledata">0.0008 (16)</td>
+<td class="tabledata">0.0018 (17)</td>
+</tr>
+
+<tr>
+<td class="tabledata">C21</td>
+<td class="tabledata">0.0197 (18)</td>
+<td class="tabledata">0.025 (2)</td>
+<td class="tabledata">0.020 (2)</td>
+<td class="tabledata"><span style="font-family:Times">−</span>0.0020 (15)</td>
+<td class="tabledata"><span style="font-family:Times">−</span>0.0032 (15)</td>
+<td class="tabledata"><span style="font-family:Times">−</span>0.0002 (17)</td>
+</tr>
+
+<tr>
+<td class="tabledata">C22</td>
+<td class="tabledata">0.0219 (18)</td>
+<td class="tabledata">0.021 (2)</td>
+<td class="tabledata">0.0178 (19)</td>
+<td class="tabledata"><span style="font-family:Times">−</span>0.0035 (15)</td>
+<td class="tabledata"><span style="font-family:Times">−</span>0.0017 (14)</td>
+<td class="tabledata"><span style="font-family:Times">−</span>0.0018 (16)</td>
+</tr>
+
+<tr>
+<td class="tabledata">C23</td>
+<td class="tabledata">0.030 (2)</td>
+<td class="tabledata">0.026 (2)</td>
+<td class="tabledata">0.020 (2)</td>
+<td class="tabledata">0.0019 (16)</td>
+<td class="tabledata">0.0021 (16)</td>
+<td class="tabledata">0.0025 (17)</td>
+</tr>
+
+<tr>
+<td class="tabledata">C24</td>