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 21<a name="top"></a><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="./at2592.pdf" ><img src="../../../../../graphics/pdfborder.gif" alt="pdf version" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2592sup1" ><img src="../../../../../graphics/cifborder.gif" alt="cif file" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2592sup1&amp;Qmime=cif" ><img src="../../../../../graphics/3dviewborder.gif" alt="3d view" align="top" border="0" /></a><a href="./at2592Isup2.hkl" ><img src="../../../../../graphics/structurefactorsborder.gif" alt="structure factors" align="top" border="0" /></a><a href="./at2592sup0.html" ><img src="../../../../../graphics/supplementarymaterialsborder.gif" alt="supplementary materials" align="top" border="0" /></a><a href="./at2592checkcif.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=dichlorobenzylidene%20or%20cyclohexanone&amp;from=at2592" ><img src="../../../../../graphics/similarpapersborder.gif" alt="similar papers" align="top" border="0" /></a>&nbsp;<a href="../../../../../../services/openaccess.html"><img src="../../../../../../logos/free.gif" alt="Open access" align="top" border="0" /></a></div><p class="scheme"><img src="./at2592contents.gif" alt="at2592 scheme" /></p><div class="bibline"><p><i>Acta Cryst.</i> (2008). E<b>64</b>, o1626&nbsp;&nbsp;&nbsp;&nbsp;[ <font size="2"><a title="Open URL link" href="http://dx.doi.org/10.1107/S1600536808023003">doi:10.1107/S1600536808023003</a></font> ]</p></div>
 22<h3>2,6-Bis(2,4-dichlorobenzylidene)cyclohexanone</h3><h3><a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Guo,%20H.-M.">H.-M.  Guo</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Liu,%20L.">L.  Liu</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Jian,%20F.-F.">F.-F.  Jian</a></h3>
 23<div class="abstract">
 24<a name="abstract"></a>
 25<div class="heading2">Abstract <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 26</div>
 27<!-- endheading2div --><p>The title compound, C<span class="inf"><sub>20</sub></span>H<span class="inf"><sub>14</sub></span>Cl<span class="inf"><sub>4</sub></span>O, was prepared from a mixture of 2,4-dichlorobenzophenone and cyclohexanone. The dihedral angles formed by  the cyclohexane ring  and two benzene rings are 39.18&nbsp;(2) and 60.72&nbsp;(2)&deg;. There are some weak intramolecular 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" />Cl hydrogen-bond contacts in the crystal structure.</p></div>
 28<!-- endabstractdiv -->
 29
 30
 31
 32
 33
 34<div class="contentslist">
 35<ul>
 36<li class="comment"><a title="Comment" href="#comment">Comment</a></li>
 37<li class="relatedliterature"><a title="Related literature" href="#relatedliterature">Related literature</a></li>
 38<li class="experimental"><a title="Experimental" href="#experimental">Experimental</a></li>
 39<li class="refinement"><a title="Refinement" href="#refinement">Refinement</a></li>
 40<li class="computingdetails"><a title="Computing details" href="#computingdetails">Computing details</a></li>
 41<li class="figures"><a title="Figures" href="#figures">Figures</a></li>
 42<li><a title="(I)" href="#chemicalname1">2,6-Bis(2,4-dichlorobenzylidene)cyclohexanone </a><ul>
 43<li><a title="Crystal data" href="#crystaldata1">Crystal data</a></li>
 44<li><a title="Data collection" href="#datacollection1">Data collection</a></li>
 45<li><a title="Refinement data" href="#refinementdata1">Refinement data</a></li>
 46<li class="specialdetails"><a title="Special details" href="#specialdetails1">Special details</a></li>
 47<li class="licoords"><a title="Fractional atomic coordinates" href="#fractionalatomiccoordinates1">Fractional atomic coordinates</a></li>
 48<li class="liadps"><a title="Atomic displacement parameters" href="#atomicdisplacement1">Atomic displacement parameters</a></li>
 49<li class="ligeomlong"><a title="Geometric parameters" href="#geometricparameters1">Geometric parameters</a></li>
 50<li class="lihbondslong"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
 51<li class="lihbondsshort"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
 52</ul></li>
 53<li class="publreferences"><a title="References" href="#publreferences">References</a></li>
 54</ul>
 55</div>
 56<!-- endcontentslistdiv -->
 57
 58<div class="comment">
 59<a name="comment"></a>
 60<div class="heading2">
 61Comment <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 62</div>
 63<!-- endheading2div --><p>As useful precursors to potentially bioactive pyrimidine derivatives,
 64a,a-bis(substituted benzylidene) cycloalkanones have attracted considerable
 65attention for many years (Deli <i>et al.</i>, 1984). In recent years, a
 66series
 67of non-linear optically active bis(benzylidene) ketones have been synthesized
 68(Yu <i>et al.</i>, 2000). As part of our search for new non-linear
 69optically
 70active compounds, we synthesized the title compound (I), and describe its
 71structure here.</p><p>In the structure of (I) (Fig. 1), all of the bond lengthes and bond angles fall
 72in the normal range (Yu <i>et al.</i>, 2000; Jia <i>et al.</i>,
 731989; Butcher
 74<i>et al.</i>, 2006). There are some weak C&#8212;H&#183;&#183;&#183;O and C&#8212;H&#183;&#183;&#183;Cl
 75intramolecular hydrogen bonds in the crystal structure.</p>
 76</div>
 77<!-- endcommentdiv -->
 78
 79
 80<div class="relatedliterature">
 81<a name="relatedliterature"></a>
 82<div class="heading2">
 83Related literature <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 84</div>
 85<!-- endheading2div --><p>For related literature, see: Butcher <i>et al.</i> (2006); Deli <i>et
 86al.</i>
 87(1984); Jia <i>et al.</i> (1989); Yu <i>et al.</i>
 88(2000).</p>
 89</div>
 90<!-- endrelatedliteraturediv -->
 91
 92
 93<div class="experimental">
 94<a name="experimental"></a>
 95<div class="heading2">
 96Experimental <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 97</div>
 98<!-- endheading2div --><p>A mixture of the 2,4-dichlorobenzophenone (0.2 mol), and cyclohexanone (0.1 mol) and 10% NaOH (10 ml) was stirred in ethanol (30 mL) for 5 h to afford the
 99title compound [yield: 82%]. Single crystals suitable for X-ray measurements
100were obtained by recrystallization from ethanol at room temperature.</p>
101</div>
102<!-- endexperimentaldiv -->
103
104
105<div class="refinement">
106<a name="refinement"></a>
107<div class="heading2">
108Refinement <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
109</div>
110<!-- endheading2div --><p>H atoms were fixed geometrically and allowed to ride on their attached atoms,
111with C&#8212;H = 0.93&#8211;0.97 &#197;, and with <i>U</i><sub>iso</sub>(H) = 1.2<i>U</i><sub>eq</sub>(C).</p>
112</div>
113<!-- endrefinementdiv -->
114
115
116<div class="computingdetails">
117<a name="computingdetails"></a>
118<div class="heading2">
119Computing details <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
120</div>
121<!-- endheading2div --><p>Data collection: <i>SMART</i> (Bruker, 1997); cell refinement: <i>SMART</i> (Bruker, 1997); data reduction: <i>SAINT</i> (Bruker, 1997); 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>SHELXTL</i> (Sheldrick, 2008); software used to prepare material for publication: <i>SHELXTL</i> (Sheldrick, 2008).</p>
122</div>
123<!-- endcomputingdetailsdiv -->
124
125
126<div class="schemes">
127<a href="./at2592scheme1.gif"></a>
128</div>
129<!-- endschemesdiv -->
130
131<div class="figures">
132
133<div class="tablewrap">
134<a name="figures"></a>
135<div class="heading2">
136Figures <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
137</div>
138<!-- endheading2div --><table style="table-layout:fixed" width="100%" class="nodecs">
139<colgroup span="2">
140<col width="110"></col>
141<col></col>
142</colgroup>
143<tr><td class="nodecs" align="center" width="110">
144<a href="./at2592fig1.html"><img width="100" src="./at2592fig1thm.gif" alt="[Figure 1]" align="middle"/></a>
145</td><td class="nodecs" valign="middle" >
146<font size="2">Fig. 1.   The structure of the title compound, showing 30% probability
147displacement ellipsoids and the atom-numbering scheme.</font>
148</td></tr>
149</table>
150</div>
151
152</div>
153<!-- endfiguresdiv -->
154
155<div class="datablock1">
156
157
158<div class="heading2">
159<a name="chemicalname1"></a>2,6-Bis(2,4-dichlorobenzylidene)cyclohexanone <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
160</div>
161<!-- endheading2div -->
162
163
164<div class="tablewrapcrystaldatalong">
165<a name="crystaldata1"></a><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">
166<colgroup span="2">
167<col width="50%"></col>
168<col width="50%"></col>
169</colgroup>
170<tr><td width="50%" class="tabledata" >C<sub>20</sub>H<sub>14</sub>Cl<sub>4</sub>O</td><td width="50%" class="tabledata" ><i>Z</i> = 8</td></tr><tr><td width="50%" class="tabledata" ><i>M</i><i><sub>r</sub></i> = 412.11</td><td width="50%" class="tabledata" ><i>F</i><sub>000</sub> = 1680</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" ><i>D</i><sub>x</sub> = 1.488 Mg m<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >Hall symbol:  -P 2ac 2ab</td><td width="50%" class="tabledata" >Mo <i>K</i><span style="font-family:Times">&#945;</span> radiation <br /><span style="font-family:Times">&#955;</span> = 0.71073 &#197;</td></tr><tr><td width="50%" class="tabledata" ><i>a</i> = 14.469 (2) &#197;</td><td width="50%" class="tabledata" >&#181; = 0.65 mm<span style="font-family:Times"><sup>&#8722;</sup></span><sup>1</sup></td></tr><tr><td width="50%" class="tabledata" ><i>b</i> = 8.0602 (12) &#197;</td><td width="50%" class="tabledata" ><i>T</i> = 293 (2) K</td></tr><tr><td width="50%" class="tabledata" ><i>c</i> = 31.554 (4) &#197;</td><td width="50%" class="tabledata" >Bar, yellow</td></tr><tr><td width="50%" class="tabledata" ><i>V</i> = 3679.9 (9)  &#197;<sup>3</sup></td><td width="50%" class="tabledata" >0.20 &#215; 0.15 &#215; 0.10 mm</td></tr></table><!-- endtabledatatable -->
171</div>
172<!-- endtablewrapcrystaldatalongdiv -->
173
174<div class="tablewrapdatacollectionlong">
175<a name="datacollection1"></a><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">
176<colgroup span="2">
177<col width="50%"></col>
178<col width="50%"></col>
179</colgroup>
180<tr><td width="50%" class="tabledata" >Bruker SMART CCD area-detector  <br />diffractometer</td><td width="50%" class="tabledata" >4570 independent reflections</td></tr><tr><td width="50%" class="tabledata" >Radiation source: fine-focus sealed tube</td><td width="50%" class="tabledata" >2735 reflections with <i>I</i> > 2<span style="font-family:Times">&#963;</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> = 0.053</td></tr><tr><td width="50%" class="tabledata" ><i>T</i> = 293(2) K</td><td width="50%" class="tabledata" ><span style="font-family:Times">&#952;</span><sub>max</sub> = 28.4&#186;</td></tr><tr><td width="50%" class="tabledata" ><span style="font-family:Times">&#966;</span> and <span style="font-family:Times">&#969;</span> scans</td><td width="50%" class="tabledata" ><span style="font-family:Times">&#952;</span><sub>min</sub> = 1.3&#186;</td></tr><tr><td width="50%" class="tabledata" >Absorption correction: multi-scan<br />(SADABS; Bruker, 1997)</td><td width="50%" class="tabledata" ><i>h</i> = <span style="font-family:Times">&#8722;</span>19&#8594;18</td></tr><tr><td width="50%" class="tabledata" ><i>T</i><sub>min</sub> = 0.881, <i>T</i><sub>max</sub> = 0.938</td><td width="50%" class="tabledata" ><i>k</i> = <span style="font-family:Times">&#8722;</span>10&#8594;10</td></tr><tr><td width="50%" class="tabledata" >21985 measured reflections</td><td width="50%" class="tabledata" ><i>l</i> = <span style="font-family:Times">&#8722;</span>19&#8594;42</td></tr></table><!-- endtabledatatable -->
181</div>
182<!-- endtablewrapdatacollectionlongdiv -->
183
184<div class="tablewraprefinementdatalong">
185<a name="refinementdata1"></a><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">
186<colgroup span="2">
187<col width="50%"></col>
188<col width="50%"></col>
189</colgroup>
190<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> > 2<span style="font-family:Times">&#963;</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>) = 0.118</td><td width="50%" class="tabledata" >&#160;   <i>w</i>  =  1/[<span style="font-family:Times">&#963;</span><sup>2</sup>(<i>F</i><sub>o</sub><sup>2</sup>) + (0.0381<i>P</i>)<sup>2</sup> + 1.6278<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> = 1.03</td><td width="50%" class="tabledata" >(&#916;/<span style="font-family:Times">&#963;</span>)<sub>max</sub> = 0.001</td></tr><tr><td width="50%" class="tabledata" >4570 reflections</td><td width="50%" class="tabledata" >&#916;<span style="font-family:Times">&#961;</span><sub>max</sub> = 0.24 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >226 parameters</td><td width="50%" class="tabledata" >&#916;<span style="font-family:Times">&#961;</span><sub>min</sub> = <span style="font-family:Times">&#8722;</span>0.28 e &#197;<span style="font-family:Times"><sup>&#8722;</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 -->
191</div>
192<!-- endtablewraprefinementdatalongdiv -->
193
194<div class="tablewrapcrystaldatashort">
195<a name="crystaldata1"></a><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">
196<colgroup span="2">
197<col width="50%"></col>
198<col width="50%"></col>
199</colgroup>
200<tr><td width="50%" class="tabledata" >C<sub>20</sub>H<sub>14</sub>Cl<sub>4</sub>O</td><td width="50%" class="tabledata" ><i>V</i> = 3679.9 (9)  &#197;<sup>3</sup></td></tr><tr><td width="50%" class="tabledata" ><i>M</i><i><sub>r</sub></i> = 412.11</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">&#945;</span></td></tr><tr><td width="50%" class="tabledata" ><i>a</i> = 14.469 (2) &#197;</td><td width="50%" class="tabledata" >&#181; = 0.65 mm<span style="font-family:Times"><sup>&#8722;</sup></span><sup>1</sup></td></tr><tr><td width="50%" class="tabledata" ><i>b</i> = 8.0602 (12) &#197;</td><td width="50%" class="tabledata" ><i>T</i> = 293 (2) K</td></tr><tr><td width="50%" class="tabledata" ><i>c</i> = 31.554 (4) &#197;</td><td width="50%" class="tabledata" >0.20 &#215; 0.15 &#215; 0.10 mm</td></tr></table><!-- endtabledatatable -->
201</div>
202<!-- endtablewrapcrystaldatashortdiv -->
203
204<div class="tablewrapdatacollectionshort">
205<a name="datacollection1"></a><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">
206<colgroup span="2">
207<col width="50%"></col>
208<col width="50%"></col>
209</colgroup>
210<tr><td width="50%" class="tabledata" >Bruker SMART CCD area-detector  <br />diffractometer</td><td width="50%" class="tabledata" >4570 independent reflections</td></tr><tr><td width="50%" class="tabledata" >Absorption correction: multi-scan<br />(SADABS; Bruker, 1997)</td><td width="50%" class="tabledata" >2735 reflections with <i>I</i> > 2<span style="font-family:Times">&#963;</span>(<i>I</i>)</td></tr><tr><td width="50%" class="tabledata" ><i>T</i><sub>min</sub> = 0.881, <i>T</i><sub>max</sub> = 0.938</td><td width="50%" class="tabledata" ><i>R</i><sub>int</sub> = 0.053</td></tr><tr><td width="50%" class="tabledata" >21985 measured reflections</td><td width="50%" class="tabledata" ></td></tr></table><!-- endtabledatatable -->
211</div>
212<!-- endtablewrapdatacollectionshortdiv -->
213
214<div class="tablewraprefinementdatashort">
215<a name="refinementdata1"></a><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">
216<colgroup span="2">
217<col width="50%"></col>
218<col width="50%"></col>
219</colgroup>
220<tr><td width="50%" class="tabledata" ><i>R</i>[<i>F</i><sup>2</sup> > 2<span style="font-family:Times">&#963;</span>(<i>F</i><sup>2</sup>)] = 0.050</td><td width="50%" class="tabledata" >226 parameters</td></tr><tr><td width="50%" class="tabledata" ><i>wR</i>(<i>F</i><sup>2</sup>) = 0.118</td><td width="50%" class="tabledata" >H-atom parameters constrained</td></tr><tr><td width="50%" class="tabledata" ><i>S</i> = 1.03</td><td width="50%" class="tabledata" >&#916;<span style="font-family:Times">&#961;</span><sub>max</sub> = 0.24 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >4570 reflections</td><td width="50%" class="tabledata" >&#916;<span style="font-family:Times">&#961;</span><sub>min</sub> = <span style="font-family:Times">&#8722;</span>0.28 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr></table><!-- endtabledatatable -->
221</div>
222<!-- endtablewraprefinementdatashortdiv -->
223<div class="specialdetails">
224
225<div class="tablewrap">
226<a name="specialdetails1"></a><span class="heading3">Special details</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
227<table style="table-layout:fixed" width="100%" class="tabledata">
228<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)
229are estimated using the full covariance matrix. The cell e.s.d.'s are taken
230into account individually in the estimation of e.s.d.'s in distances, angles
231and torsion angles; correlations between e.s.d.'s in cell parameters are only
232used when they are defined by crystal symmetry. An approximate (isotropic)
233treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
234planes.</p></td></tr>
235<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
236<i>wR</i> and goodness of fit <i>S</i> are based on <i>F</i><sup>2</sup>, conventional
237<i>R</i>-factors <i>R</i> are based on <i>F</i>, with <i>F</i> set to zero for
238negative <i>F</i><sup>2</sup>. The threshold expression of <i>F</i><sup>2</sup> >
239<span style="font-family:Times">&#963;</span>(<i>F</i><sup>2</sup>) is used only for calculating <i>R</i>-factors(gt) <i>etc</i>.
240and is not relevant to the choice of reflections for refinement.
241<i>R</i>-factors based on <i>F</i><sup>2</sup> are statistically about twice as large
242as those based on <i>F</i>, and <i>R</i>- factors based on ALL data will be
243even larger.</p></td></tr></table>
244</div>
245
246</div>
247<!-- endspecialdetailsdiv -->
248
249<div class="tablewrapcoords">
250<a name="fractionalatomiccoordinates1"></a> <span class="heading3">Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (&#197;<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><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" ></td></tr><tr><td class="tabledata" >Cl1</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.37152 (7)</td><td class="tabledata" >0.07869 (15)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.49524 (3)</td><td class="tabledata" >0.1044 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >Cl2</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.51233 (4)</td><td class="tabledata" >0.04759 (9)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.33808 (2)</td><td class="tabledata" >0.05594 (19)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >Cl3</td><td class="tabledata" >0.06595 (6)</td><td class="tabledata" >0.60906 (12)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.04572 (3)</td><td class="tabledata" >0.0852 (3)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >Cl4</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.21635 (6)</td><td class="tabledata" >0.20911 (12)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.08713 (2)</td><td class="tabledata" >0.0825 (3)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O1</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.36351 (10)</td><td class="tabledata" >0.3253 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.22630 (5)</td><td class="tabledata" >0.0557 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C1</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.42738 (15)</td><td class="tabledata" >0.1234 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.37207 (8)</td><td class="tabledata" >0.0468 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C2</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.43315 (18)</td><td class="tabledata" >0.0787 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.41435 (8)</td><td class="tabledata" >0.0578 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H2A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.4804</td><td class="tabledata" >0.0098</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.4238</td><td class="tabledata" >0.069*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C3</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.36783 (19)</td><td class="tabledata" >0.1381 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.44228 (9)</td><td class="tabledata" >0.0635 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C4</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.29917 (19)</td><td class="tabledata" >0.2442 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.42879 (9)</td><td class="tabledata" >0.0663 (8)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H4A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2572</td><td class="tabledata" >0.2881</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.4481</td><td class="tabledata" >0.080*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C5</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.29343 (17)</td><td class="tabledata" >0.2844 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.38653 (9)</td><td class="tabledata" >0.0592 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H5A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2465</td><td class="tabledata" >0.3550</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.3776</td><td class="tabledata" >0.071*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C6</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.35581 (16)</td><td class="tabledata" >0.2229 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.35643 (8)</td><td class="tabledata" >0.0466 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C7</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.34846 (15)</td><td class="tabledata" >0.2620 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.31106 (8)</td><td class="tabledata" >0.0461 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H7A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.4041</td><td class="tabledata" >0.2752</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2967</td><td class="tabledata" >0.055*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C8</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.27162 (14)</td><td class="tabledata" >0.2811 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.28761 (8)</td><td class="tabledata" >0.0419 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C9</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.17413 (14)</td><td class="tabledata" >0.2600 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.30424 (8)</td><td class="tabledata" >0.0499 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H9A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1571</td><td class="tabledata" >0.3581</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.3202</td><td class="tabledata" >0.060*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H9B</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1727</td><td class="tabledata" >0.1661</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.3235</td><td class="tabledata" >0.060*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C10</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.10328 (15)</td><td class="tabledata" >0.2324 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.26939 (8)</td><td class="tabledata" >0.0502 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H10A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1142</td><td class="tabledata" >0.1261</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2559</td><td class="tabledata" >0.060*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H10B</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0417</td><td class="tabledata" >0.2310</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2815</td><td class="tabledata" >0.060*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C11</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.11002 (15)</td><td class="tabledata" >0.3693 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.23677 (8)</td><td class="tabledata" >0.0457 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H11A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0612</td><td class="tabledata" >0.3563</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2160</td><td class="tabledata" >0.055*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H11B</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1020</td><td class="tabledata" >0.4760</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2505</td><td class="tabledata" >0.055*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C12</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.20266 (14)</td><td class="tabledata" >0.3642 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.21491 (8)</td><td class="tabledata" >0.0412 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C13</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.28552 (15)</td><td class="tabledata" >0.3230 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.24158 (7)</td><td class="tabledata" >0.0423 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C14</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.21556 (16)</td><td class="tabledata" >0.3858 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.17333 (8)</td><td class="tabledata" >0.0466 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H14A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2751</td><td class="tabledata" >0.3680</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1632</td><td class="tabledata" >0.056*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C15</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.14545 (15)</td><td class="tabledata" >0.4349 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.14198 (8)</td><td class="tabledata" >0.0443 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C16</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.08247 (16)</td><td class="tabledata" >0.5614 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.15088 (8)</td><td class="tabledata" >0.0512 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H16A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0840</td><td class="tabledata" >0.6112</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1775</td><td class="tabledata" >0.061*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C17</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.01834 (18)</td><td class="tabledata" >0.6150 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.12186 (8)</td><td class="tabledata" >0.0554 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H17A</td><td class="tabledata" >0.0227</td><td class="tabledata" >0.6995</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1288</td><td class="tabledata" >0.067*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C18</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.01524 (17)</td><td class="tabledata" >0.5426 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.08242 (8)</td><td class="tabledata" >0.0539 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C19</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.07653 (18)</td><td class="tabledata" >0.4177 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.07173 (8)</td><td class="tabledata" >0.0555 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H19A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0746</td><td class="tabledata" >0.3691</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0450</td><td class="tabledata" >0.067*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C20</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.14056 (17)</td><td class="tabledata" >0.3665 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.10137 (8)</td><td class="tabledata" >0.0490 (6)</td><td class="tabledata" ></td></tr></table>
251</div>
252<!-- endtablewrapcoordsdiv -->
253<div class="tablewrapadps">
254<a name="atomicdisplacement1"></a> <span class="heading3">Atomic displacement parameters (&#197;<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><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" >0.1071 (7)</td><td class="tabledata" >0.1580 (10)</td><td class="tabledata" >0.0482 (5)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0068 (7)</td><td class="tabledata" >0.0000 (5)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0108 (5)</td></tr><tr><td class="tabledata" >Cl2</td><td class="tabledata" >0.0381 (3)</td><td class="tabledata" >0.0687 (4)</td><td class="tabledata" >0.0610 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0027 (3)</td><td class="tabledata" >0.0010 (3)</td><td class="tabledata" >0.0002 (3)</td></tr><tr><td class="tabledata" >Cl3</td><td class="tabledata" >0.0747 (5)</td><td class="tabledata" >0.1149 (7)</td><td class="tabledata" >0.0660 (5)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0291 (5)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0131 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0144 (5)</td></tr><tr><td class="tabledata" >Cl4</td><td class="tabledata" >0.0959 (6)</td><td class="tabledata" >0.0945 (6)</td><td class="tabledata" >0.0572 (5)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0482 (5)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0024 (4)</td><td class="tabledata" >0.0122 (4)</td></tr><tr><td class="tabledata" >O1</td><td class="tabledata" >0.0313 (9)</td><td class="tabledata" >0.0847 (14)</td><td class="tabledata" >0.0509 (10)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0009 (8)</td><td class="tabledata" >0.0073 (8)</td><td class="tabledata" >0.0041 (10)</td></tr><tr><td class="tabledata" >C1</td><td class="tabledata" >0.0355 (13)</td><td class="tabledata" >0.0554 (16)</td><td class="tabledata" >0.0497 (15)</td><td class="tabledata" >0.0080 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0013 (11)</td><td class="tabledata" >0.0045 (12)</td></tr><tr><td class="tabledata" >C2</td><td class="tabledata" >0.0506 (16)</td><td class="tabledata" >0.0682 (19)</td><td class="tabledata" >0.0546 (17)</td><td class="tabledata" >0.0054 (13)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0080 (13)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0023 (14)</td></tr><tr><td class="tabledata" >C3</td><td class="tabledata" >0.0559 (17)</td><td class="tabledata" >0.090 (2)</td><td class="tabledata" >0.0445 (15)</td><td class="tabledata" >0.0099 (16)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0043 (14)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0017 (15)</td></tr><tr><td class="tabledata" >C4</td><td class="tabledata" >0.0524 (16)</td><td class="tabledata" >0.093 (2)</td><td class="tabledata" >0.0531 (17)</td><td class="tabledata" >0.0033 (16)</td><td class="tabledata" >0.0063 (14)</td><td class="tabledata" >0.0141 (16)</td></tr><tr><td class="tabledata" >C5</td><td class="tabledata" >0.0459 (15)</td><td class="tabledata" >0.077 (2)</td><td class="tabledata" >0.0549 (17)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0076 (13)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0001 (13)</td><td class="tabledata" >0.0080 (15)</td></tr><tr><td class="tabledata" >C6</td><td class="tabledata" >0.0355 (12)</td><td class="tabledata" >0.0555 (15)</td><td class="tabledata" >0.0488 (15)</td><td class="tabledata" >0.0069 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0019 (11)</td><td class="tabledata" >0.0027 (12)</td></tr><tr><td class="tabledata" >C7</td><td class="tabledata" >0.0335 (12)</td><td class="tabledata" >0.0547 (15)</td><td class="tabledata" >0.0501 (15)</td><td class="tabledata" >0.0002 (10)</td><td class="tabledata" >0.0026 (11)</td><td class="tabledata" >0.0034 (12)</td></tr><tr><td class="tabledata" >C8</td><td class="tabledata" >0.0331 (12)</td><td class="tabledata" >0.0459 (14)</td><td class="tabledata" >0.0468 (14)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0012 (10)</td><td class="tabledata" >0.0041 (10)</td><td class="tabledata" >0.0056 (11)</td></tr><tr><td class="tabledata" >C9</td><td class="tabledata" >0.0331 (12)</td><td class="tabledata" >0.0648 (17)</td><td class="tabledata" >0.0517 (15)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0026 (11)</td><td class="tabledata" >0.0061 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0020 (13)</td></tr><tr><td class="tabledata" >C10</td><td class="tabledata" >0.0318 (12)</td><td class="tabledata" >0.0576 (16)</td><td class="tabledata" >0.0612 (16)</td><td class="tabledata" >0.0049 (11)</td><td class="tabledata" >0.0045 (12)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0007 (13)</td></tr><tr><td class="tabledata" >C11</td><td class="tabledata" >0.0316 (12)</td><td class="tabledata" >0.0537 (15)</td><td class="tabledata" >0.0518 (15)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0006 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0006 (11)</td><td class="tabledata" >0.0023 (12)</td></tr><tr><td class="tabledata" >C12</td><td class="tabledata" >0.0327 (12)</td><td class="tabledata" >0.0436 (14)</td><td class="tabledata" >0.0473 (14)</td><td class="tabledata" >0.0007 (10)</td><td class="tabledata" >0.0024 (11)</td><td class="tabledata" >0.0048 (11)</td></tr><tr><td class="tabledata" >C13</td><td class="tabledata" >0.0331 (12)</td><td class="tabledata" >0.0458 (14)</td><td class="tabledata" >0.0481 (14)</td><td class="tabledata" >0.0018 (10)</td><td class="tabledata" >0.0034 (11)</td><td class="tabledata" >0.0096 (11)</td></tr><tr><td class="tabledata" >C14</td><td class="tabledata" >0.0340 (12)</td><td class="tabledata" >0.0552 (15)</td><td class="tabledata" >0.0507 (15)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0003 (11)</td><td class="tabledata" >0.0016 (11)</td><td class="tabledata" >0.0050 (12)</td></tr><tr><td class="tabledata" >C15</td><td class="tabledata" >0.0370 (12)</td><td class="tabledata" >0.0527 (15)</td><td class="tabledata" >0.0431 (14)</td><td class="tabledata" >0.0021 (11)</td><td class="tabledata" >0.0027 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0019 (12)</td></tr><tr><td class="tabledata" >C16</td><td class="tabledata" >0.0490 (14)</td><td class="tabledata" >0.0575 (16)</td><td class="tabledata" >0.0471 (15)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0007 (12)</td><td class="tabledata" >0.0020 (12)</td><td class="tabledata" >0.0047 (13)</td></tr><tr><td class="tabledata" >C17</td><td class="tabledata" >0.0513 (15)</td><td class="tabledata" >0.0566 (17)</td><td class="tabledata" >0.0583 (17)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0101 (13)</td><td class="tabledata" >0.0042 (13)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0005 (14)</td></tr><tr><td class="tabledata" >C18</td><td class="tabledata" >0.0484 (14)</td><td class="tabledata" >0.0633 (17)</td><td class="tabledata" >0.0499 (16)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0018 (13)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0033 (12)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0111 (14)</td></tr><tr><td class="tabledata" >C19</td><td class="tabledata" >0.0629 (17)</td><td class="tabledata" >0.0642 (18)</td><td class="tabledata" >0.0393 (14)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0059 (14)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0008 (12)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0001 (13)</td></tr><tr><td class="tabledata" >C20</td><td class="tabledata" >0.0487 (14)</td><td class="tabledata" >0.0513 (16)</td><td class="tabledata" >0.0469 (15)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0062 (12)</td><td class="tabledata" >0.0052 (12)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0013 (12)</td></tr></table>
255</div>
256<!-- endtablewrapadpsdiv -->
257<div class="tablewrapgeomlong">
258<a name="geometricparameters1"></a> <span class="heading3">Geometric parameters (&#197;, &#176;)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><!-- startgeom --><table style="table-layout:fixed" width="100%" summary="" class="tabledata">
259<colgroup span="4">
260<col width="30%"></col>
261<col width="20%"></col>
262<col width="30%"></col>
263<col width="20%"></col>
264</colgroup>
265<tr><td width="30%" class="tabledata" >Cl1&#8212;C3</td><td width="20%" class="tabledata" >1.739&#160;(3)</td><td width="30%" class="tabledata" >C9&#8212;H9B</td><td width="20%" class="tabledata" >0.9700</td></tr><tr><td width="30%" class="tabledata" >Cl2&#8212;C1</td><td width="20%" class="tabledata" >1.742&#160;(2)</td><td width="30%" class="tabledata" >C10&#8212;C11</td><td width="20%" class="tabledata" >1.512&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >Cl3&#8212;C18</td><td width="20%" class="tabledata" >1.735&#160;(3)</td><td width="30%" class="tabledata" >C10&#8212;H10A</td><td width="20%" class="tabledata" >0.9700</td></tr><tr><td width="30%" class="tabledata" >Cl4&#8212;C20</td><td width="20%" class="tabledata" >1.736&#160;(3)</td><td width="30%" class="tabledata" >C10&#8212;H10B</td><td width="20%" class="tabledata" >0.9700</td></tr><tr><td width="30%" class="tabledata" >O1&#8212;C13</td><td width="20%" class="tabledata" >1.227&#160;(2)</td><td width="30%" class="tabledata" >C11&#8212;C12</td><td width="20%" class="tabledata" >1.508&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C1&#8212;C2</td><td width="20%" class="tabledata" >1.384&#160;(3)</td><td width="30%" class="tabledata" >C11&#8212;H11A</td><td width="20%" class="tabledata" >0.9700</td></tr><tr><td width="30%" class="tabledata" >C1&#8212;C6</td><td width="20%" class="tabledata" >1.400&#160;(3)</td><td width="30%" class="tabledata" >C11&#8212;H11B</td><td width="20%" class="tabledata" >0.9700</td></tr><tr><td width="30%" class="tabledata" >C2&#8212;C3</td><td width="20%" class="tabledata" >1.378&#160;(4)</td><td width="30%" class="tabledata" >C12&#8212;C14</td><td width="20%" class="tabledata" >1.337&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C2&#8212;H2A</td><td width="20%" class="tabledata" >0.9300</td><td width="30%" class="tabledata" >C12&#8212;C13</td><td width="20%" class="tabledata" >1.502&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C3&#8212;C4</td><td width="20%" class="tabledata" >1.378&#160;(4)</td><td width="30%" class="tabledata" >C14&#8212;C15</td><td width="20%" class="tabledata" >1.471&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C4&#8212;C5</td><td width="20%" class="tabledata" >1.375&#160;(4)</td><td width="30%" class="tabledata" >C14&#8212;H14A</td><td width="20%" class="tabledata" >0.9300</td></tr><tr><td width="30%" class="tabledata" >C4&#8212;H4A</td><td width="20%" class="tabledata" >0.9300</td><td width="30%" class="tabledata" >C15&#8212;C16</td><td width="20%" class="tabledata" >1.396&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C5&#8212;C6</td><td width="20%" class="tabledata" >1.401&#160;(3)</td><td width="30%" class="tabledata" >C15&#8212;C20</td><td width="20%" class="tabledata" >1.397&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C5&#8212;H5A</td><td width="20%" class="tabledata" >0.9300</td><td width="30%" class="tabledata" >C16&#8212;C17</td><td width="20%" class="tabledata" >1.373&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C6&#8212;C7</td><td width="20%" class="tabledata" >1.470&#160;(3)</td><td width="30%" class="tabledata" >C16&#8212;H16A</td><td width="20%" class="tabledata" >0.9300</td></tr><tr><td width="30%" class="tabledata" >C7&#8212;C8</td><td width="20%" class="tabledata" >1.345&#160;(3)</td><td width="30%" class="tabledata" >C17&#8212;C18</td><td width="20%" class="tabledata" >1.375&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >C7&#8212;H7A</td><td width="20%" class="tabledata" >0.9300</td><td width="30%" class="tabledata" >C17&#8212;H17A</td><td width="20%" class="tabledata" >0.9300</td></tr><tr><td width="30%" class="tabledata" >C8&#8212;C13</td><td width="20%" class="tabledata" >1.504&#160;(3)</td><td width="30%" class="tabledata" >C18&#8212;C19</td><td width="20%" class="tabledata" >1.383&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >C8&#8212;C9</td><td width="20%" class="tabledata" >1.515&#160;(3)</td><td width="30%" class="tabledata" >C19&#8212;C20</td><td width="20%" class="tabledata" >1.380&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C9&#8212;C10</td><td width="20%" class="tabledata" >1.520&#160;(3)</td><td width="30%" class="tabledata" >C19&#8212;H19A</td><td width="20%" class="tabledata" >0.9300</td></tr><tr><td width="30%" class="tabledata" >C9&#8212;H9A</td><td width="20%" class="tabledata" >0.9700</td><td width="30%" class="tabledata" ></td><td width="20%" class="tabledata" ></td></tr><tr><td width="25%" class="tabledata" ></td><td width="25%" class="tabledata" ></td><td width="25%" class="tabledata" ></td><td width="25%" class="tabledata" ></td></tr><tr><td width="30%" class="tabledata" >C2&#8212;C1&#8212;C6</td><td width="20%" class="tabledata" >122.2&#160;(2)</td><td width="30%" class="tabledata" >H10A&#8212;C10&#8212;H10B</td><td width="20%" class="tabledata" >108.2</td></tr><tr><td width="30%" class="tabledata" >C2&#8212;C1&#8212;Cl2</td><td width="20%" class="tabledata" >117.4&#160;(2)</td><td width="30%" class="tabledata" >C12&#8212;C11&#8212;C10</td><td width="20%" class="tabledata" >110.4&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C6&#8212;C1&#8212;Cl2</td><td width="20%" class="tabledata" >120.4&#160;(2)</td><td width="30%" class="tabledata" >C12&#8212;C11&#8212;H11A</td><td width="20%" class="tabledata" >109.6</td></tr><tr><td width="30%" class="tabledata" >C3&#8212;C2&#8212;C1</td><td width="20%" class="tabledata" >119.0&#160;(3)</td><td width="30%" class="tabledata" >C10&#8212;C11&#8212;H11A</td><td width="20%" class="tabledata" >109.6</td></tr><tr><td

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