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 27<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="./at2669.pdf" ><img src="../../../../../graphics/pdfborder.gif" alt="pdf version" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2669sup1" ><img src="../../../../../graphics/cifborder.gif" alt="cif file" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2669sup1&amp;Qmime=cif" ><img src="../../../../../graphics/3dviewborder.gif" alt="3d view" align="top" border="0" /></a><a href="./at2669Isup2.hkl" ><img src="../../../../../graphics/structurefactorsborder.gif" alt="structure factors" align="top" border="0" /></a><a href="./at2669sup0.html" ><img src="../../../../../graphics/supplementarymaterialsborder.gif" alt="supplementary materials" align="top" border="0" /></a><a href="./at2669checkcif.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=tetraoxa%20or%20(dithiaspiro%20and%20undecane)%20or%20dioxide&amp;from=at2669" ><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="./at2669contents.gif" alt="at2669 scheme" /></p><div class="bibline"><p><i>Acta Cryst.</i> (2009). E<b>65</b>, o36&nbsp;&nbsp;&nbsp;&nbsp;[ <font size="2"><a title="Open URL link" href="http://dx.doi.org/10.1107/S1600536808036891">doi:10.1107/S1600536808036891</a></font> ]</p></div>
 28<h3>2,4,8,10-Tetraoxa-3,9-dithiaspiro[5.5]undecane 3,9-dioxide</h3><h3><a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Rao,%20Z.-Y.">Z.-Y.  Rao</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Xiao,%20X.">X.  Xiao</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Zhang,%20Y.-Q.">Y.-Q.  Zhang</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Xue,%20S.-F.">S.-F.  Xue</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Tao,%20Z.">Z.  Tao</a></h3>
 29<div class="abstract">
 30<a name="abstract"></a>
 31<div class="heading2">Abstract <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 32</div>
 33<!-- endheading2div --><p>The asymmetric unit of the title compound, C<span class="inf"><sub>5</sub></span>H<span class="inf"><sub>8</sub></span>O<span class="inf"><sub>6</sub></span>S<span class="inf"><sub>2</sub></span>, consists of two spiro[5.5]undecane molecules. The nonplanar six-membered rings adopt chair conformations. In the crystal structure, weak intermolecular C-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif" />O interactions, together with close O<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif" />S contacts in the range 3.308&nbsp;(3)-3.315&nbsp;(3)&nbsp;&Aring;, stabilize the packing.</p></div>
 34<!-- endabstractdiv -->
 35
 36
 37
 38
 39
 40<div class="contentslist">
 41<ul>
 42<li class="comment"><a title="Comment" href="#comment">Comment</a></li>
 43<li class="relatedliterature"><a title="Related literature" href="#relatedliterature">Related literature</a></li>
 44<li class="experimental"><a title="Experimental" href="#experimental">Experimental</a></li>
 45<li class="refinement"><a title="Refinement" href="#refinement">Refinement</a></li>
 46<li class="computingdetails"><a title="Computing details" href="#computingdetails">Computing details</a></li>
 47<li class="figures"><a title="Figures" href="#figures">Figures</a></li>
 48<li><a title="(I)" href="#chemicalname1">2,4,8,10-Tetraoxa-3,9-dithiaspiro[5.5]undecane 3,9-dioxide </a><ul>
 49<li><a title="Crystal data" href="#crystaldata1">Crystal data</a></li>
 50<li><a title="Data collection" href="#datacollection1">Data collection</a></li>
 51<li><a title="Refinement data" href="#refinementdata1">Refinement data</a></li>
 52<li class="specialdetails"><a title="Special details" href="#specialdetails1">Special details</a></li>
 53<li class="licoords"><a title="Fractional atomic coordinates" href="#fractionalatomiccoordinates1">Fractional atomic coordinates</a></li>
 54<li class="liadps"><a title="Atomic displacement parameters" href="#atomicdisplacement1">Atomic displacement parameters</a></li>
 55<li class="ligeomlong"><a title="Geometric parameters" href="#geometricparameters1">Geometric parameters</a></li>
 56<li class="lihbondslong"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
 57<li class="lihbondsshort"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
 58</ul></li>
 59<li class="acknowledgements"><a title="Acknowledgements" href="#acknowledgements">Acknowledgements</a></li>
 60<li class="publreferences"><a title="References" href="#publreferences">References</a></li>
 61</ul>
 62</div>
 63<!-- endcontentslistdiv -->
 64
 65<div class="comment">
 66<a name="comment"></a>
 67<div class="heading2">
 68Comment <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 69</div>
 70<!-- endheading2div --><p>As part of our ongoing investigation into pentaerythritol compounds, we present
 71an important intermediate in the synthesis of pesticides (Jermy &amp; Pandurangan,
 722005). The crystal structure determination of (I) has been carried out in
 73order to elucidate the molecular conformation.</p><p>The crystal structure of the title compound, (I), consists of two
 74spiro[5,5]undecane molecules (Fig. 1), in which the bond lengths are within
 75normal ranges (Allen <i>et al.</i>, 1987). The four six-membered rings are not
 76planar and adopt chair conformations, with a total puckering amplitude, Q<sub>T</sub>,
 77of 0.607&#160;(2) &#197;.</p><p>In the crystal structure, weak intermolecular C&#8212;H&#183;&#183;&#183;O interactions, Table 1,
 78together with close O5&#183;&#183;&#183;S2 [d<sub>O&#183;&#183;&#183;S</sub> = 3.315&#160;(3)] and O6&#183;&#183;&#183;S3 [d<sub>O&#183;&#183;&#183;S</sub> =
 793.308&#160;(3)] contacts stabilize the packing.</p>
 80</div>
 81<!-- endcommentdiv -->
 82
 83
 84<div class="relatedliterature">
 85<a name="relatedliterature"></a>
 86<div class="heading2">
 87Related literature <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
 88</div>
 89<!-- endheading2div --><p>For background to the use of the title compound in the synthesis of pesticides,
 90see: Jermy &amp; Pandurangan (2005). For ring conformation puckering parameters,
 91see: Cremer &amp; Pople (1975). For bond-length data, see: Allen <i>et al.</i>
 92(1987).</p>
 93</div>
 94<!-- endrelatedliteraturediv -->
 95
 96
 97<div class="experimental">
 98<a name="experimental"></a>
 99<div class="heading2">
100Experimental <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
101</div>
102<!-- endheading2div --><p>A solution of thionyl chloride 30 ml (13.6 g 0.1 mol) in CH<sub>2</sub>Cl<sub>2</sub> (30 ml) was
103added to a stirred solution of pentaerythritol (13.6 g 0.1 mol) in CH<sub>2</sub>Cl<sub>2</sub>
104(50 ml) at room temperature for 24 h, and was then heated to reflux for 5 h.
105The resulting solution was evaporated to dryness under reduced pressure and
106the white product washed with warm water, the mixture filtered and the residue
107dissolved in 80 ml boiling distilled water then cooled. Single crystals of (I)
108were obtained after several days.</p>
109</div>
110<!-- endexperimentaldiv -->
111
112
113<div class="refinement">
114<a name="refinement"></a>
115<div class="heading2">
116Refinement <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
117</div>
118<!-- endheading2div --><p>Water H atoms were located in a difference Fourier map and refined as riding in
119their as-found positions relative to O atoms with <i>U</i><sub>iso</sub>(H) =
1201.2<i>U</i><sub>eq</sub>(O). All other H atoms were placed in calculated positions and
121refined as riding, with C&#8212;H = 0.93&#8211;0.97 &#197;, N&#8212;H = 0.86 &#197;, and
122<i>U</i><sub>iso</sub>(H) = 1.2&#8211;1.5<i>U</i><sub>eq</sub>(C,<i>N</i>).</p>
123</div>
124<!-- endrefinementdiv -->
125
126
127<div class="computingdetails">
128<a name="computingdetails"></a>
129<div class="heading2">
130Computing details <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
131</div>
132<!-- endheading2div --><p>Data collection: <i>SMART</i> (Bruker, 2002); cell refinement: <i>SAINT</i> (Bruker, 2002); data reduction: <i>SAINT</i> (Bruker, 2002; 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 for Windows</i> (Farrugia, 1997); software used to prepare material for publication: <i>WinGX</i> (Farrugia, 1999).</p>
133</div>
134<!-- endcomputingdetailsdiv -->
135
136
137<div class="schemes">
138<a href="./at2669scheme1.gif"></a>
139</div>
140<!-- endschemesdiv -->
141
142<div class="figures">
143
144<div class="tablewrap">
145<a name="figures"></a>
146<div class="heading2">
147Figures <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
148</div>
149<!-- endheading2div --><table style="table-layout:fixed" width="100%" class="nodecs">
150<colgroup span="2">
151<col width="110"></col>
152<col></col>
153</colgroup>
154<tr><td class="nodecs" align="center" width="110">
155<a href="./at2669fig1.html"><img width="100" src="./at2669fig1thm.gif" alt="[Figure 1]" align="middle"/></a>
156</td><td class="nodecs" valign="middle" >
157<font size="2">Fig. 1.   The molecular structure of (I) showing the atom-labelling scheme.
158Displacement ellipsoids are drawn at the 50% probability level.</font>
159</td></tr>
160</table>
161</div>
162
163</div>
164<!-- endfiguresdiv -->
165
166<div class="datablock1">
167
168
169<div class="heading2">
170<a name="chemicalname1"></a>2,4,8,10-Tetraoxa-3,9-dithiaspiro[5.5]undecane 3,9-dioxide <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
171</div>
172<!-- endheading2div -->
173
174
175<div class="tablewrapcrystaldatalong">
176<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">
177<colgroup span="2">
178<col width="50%"></col>
179<col width="50%"></col>
180</colgroup>
181<tr><td width="50%" class="tabledata" >C<sub>5</sub>H<sub>8</sub>O<sub>6</sub>S<sub>2</sub></td><td width="50%" class="tabledata" ><i>F</i><sub>000</sub> = 944</td></tr><tr><td width="50%" class="tabledata" ><i>M</i><i><sub>r</sub></i> = 228.25</td><td width="50%" class="tabledata" ><i>D</i><sub>x</sub> = 1.808 Mg m<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >Orthorhombic, <i>P</i><i>b</i><i>n</i>2<sub>1</sub></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" >Hall symbol:  P 2c -2ab</td><td width="50%" class="tabledata" >Cell parameters from 1606 reflections</td></tr><tr><td width="50%" class="tabledata" ><i>a</i> = 6.0489 (5) &#197;</td><td width="50%" class="tabledata" ><span style="font-family:Times">&#952;</span> = 1.9&#8211;25.5&#186;</td></tr><tr><td width="50%" class="tabledata" ><i>b</i> = 12.8431 (11) &#197;</td><td width="50%" class="tabledata" >&#181; = 0.63 mm<span style="font-family:Times"><sup>&#8722;</sup></span><sup>1</sup></td></tr><tr><td width="50%" class="tabledata" ><i>c</i> = 21.5830 (18) &#197;</td><td width="50%" class="tabledata" ><i>T</i> = 293 K</td></tr><tr><td width="50%" class="tabledata" ><i>V</i> = 1676.7 (2)  &#197;<sup>3</sup></td><td width="50%" class="tabledata" >Prism, colourless</td></tr><tr><td width="50%" class="tabledata" ><i>Z</i> = 8</td><td width="50%" class="tabledata" >0.25 &#215; 0.23 &#215; 0.19 mm</td></tr></table><!-- endtabledatatable -->
182</div>
183<!-- endtablewrapcrystaldatalongdiv -->
184
185<div class="tablewrapdatacollectionlong">
186<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">
187<colgroup span="2">
188<col width="50%"></col>
189<col width="50%"></col>
190</colgroup>
191<tr><td width="50%" class="tabledata" >Bruker SMART CCD area-detector  <br />diffractometer</td><td width="50%" class="tabledata" >1604 independent reflections</td></tr><tr><td width="50%" class="tabledata" >Radiation source: fine-focus sealed tube</td><td width="50%" class="tabledata" >1531 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> = 0.028</td></tr><tr><td width="50%" class="tabledata" ><i>T</i> = 293 K</td><td width="50%" class="tabledata" ><span style="font-family:Times">&#952;</span><sub>max</sub> = 25.5&#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> = 1.9&#186;</td></tr><tr><td width="50%" class="tabledata" >Absorption correction: multi-scan<br />(SADABS; Bruker, 2005)</td><td width="50%" class="tabledata" ><i>h</i> = <span style="font-family:Times">&#8722;</span>7&#8594;7</td></tr><tr><td width="50%" class="tabledata" ><i>T</i><sub>min</sub> = 0.858, <i>T</i><sub>max</sub> = 0.890</td><td width="50%" class="tabledata" ><i>k</i> = <span style="font-family:Times">&#8722;</span>15&#8594;15</td></tr><tr><td width="50%" class="tabledata" >8878 measured reflections</td><td width="50%" class="tabledata" ><i>l</i> = <span style="font-family:Times">&#8722;</span>25&#8594;25</td></tr></table><!-- endtabledatatable -->
192</div>
193<!-- endtablewrapdatacollectionlongdiv -->
194
195<div class="tablewraprefinementdatalong">
196<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">
197<colgroup span="2">
198<col width="50%"></col>
199<col width="50%"></col>
200</colgroup>
201<tr><td width="50%" class="tabledata" >Refinement on <i>F</i><sup>2</sup></td><td width="50%" class="tabledata" >Hydrogen site location: inferred from neighbouring sites</td></tr><tr><td width="50%" class="tabledata" >Least-squares matrix: full</td><td width="50%" class="tabledata" >H-atom parameters constrained</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>)] = 0.029</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>) + (0.0528<i>P</i>)<sup>2</sup> + 0.284<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>wR</i>(<i>F</i><sup>2</sup>) = 0.078</td><td width="50%" class="tabledata" >(&#916;/<span style="font-family:Times">&#963;</span>)<sub>max</sub> &lt; 0.001</td></tr><tr><td width="50%" class="tabledata" ><i>S</i> = 1.07</td><td width="50%" class="tabledata" >&#916;<span style="font-family:Times">&#961;</span><sub>max</sub> = 0.29 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >1604 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>0.41 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >235 parameters</td><td width="50%" class="tabledata" >Extinction correction: none</td></tr><tr><td width="50%" class="tabledata" >1 restraint</td><td width="50%" class="tabledata" >Absolute structure:  Flack (1983), with 1497 Friedel pairs</td></tr><tr><td width="50%" class="tabledata" >Primary atom site location: structure-invariant direct methods</td><td width="50%" class="tabledata" >Flack parameter: 0.09 (9)</td></tr><tr><td width="50%" class="tabledata" >Secondary atom site location: difference Fourier map</td><td width="50%" class="tabledata" ></td></tr></table><!-- endtabledatatable -->
202</div>
203<!-- endtablewraprefinementdatalongdiv -->
204
205<div class="tablewrapcrystaldatashort">
206<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">
207<colgroup span="2">
208<col width="50%"></col>
209<col width="50%"></col>
210</colgroup>
211<tr><td width="50%" class="tabledata" >C<sub>5</sub>H<sub>8</sub>O<sub>6</sub>S<sub>2</sub></td><td width="50%" class="tabledata" ><i>V</i> = 1676.7 (2)  &#197;<sup>3</sup></td></tr><tr><td width="50%" class="tabledata" ><i>M</i><i><sub>r</sub></i> = 228.25</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>n</i>2<sub>1</sub></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> = 6.0489 (5) &#197;</td><td width="50%" class="tabledata" >&#181; = 0.63 mm<span style="font-family:Times"><sup>&#8722;</sup></span><sup>1</sup></td></tr><tr><td width="50%" class="tabledata" ><i>b</i> = 12.8431 (11) &#197;</td><td width="50%" class="tabledata" ><i>T</i> = 293 K</td></tr><tr><td width="50%" class="tabledata" ><i>c</i> = 21.5830 (18) &#197;</td><td width="50%" class="tabledata" >0.25 &#215; 0.23 &#215; 0.19 mm</td></tr></table><!-- endtabledatatable -->
212</div>
213<!-- endtablewrapcrystaldatashortdiv -->
214
215<div class="tablewrapdatacollectionshort">
216<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">
217<colgroup span="2">
218<col width="50%"></col>
219<col width="50%"></col>
220</colgroup>
221<tr><td width="50%" class="tabledata" >Bruker SMART CCD area-detector  <br />diffractometer</td><td width="50%" class="tabledata" >1604 independent reflections</td></tr><tr><td width="50%" class="tabledata" >Absorption correction: multi-scan<br />(SADABS; Bruker, 2005)</td><td width="50%" class="tabledata" >1531 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> = 0.858, <i>T</i><sub>max</sub> = 0.890</td><td width="50%" class="tabledata" ><i>R</i><sub>int</sub> = 0.028</td></tr><tr><td width="50%" class="tabledata" >8878 measured reflections</td><td width="50%" class="tabledata" ></td></tr></table><!-- endtabledatatable -->
222</div>
223<!-- endtablewrapdatacollectionshortdiv -->
224
225<div class="tablewraprefinementdatashort">
226<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">
227<colgroup span="2">
228<col width="50%"></col>
229<col width="50%"></col>
230</colgroup>
231<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>)] = 0.029</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>) = 0.078</td><td width="50%" class="tabledata" >&#916;<span style="font-family:Times">&#961;</span><sub>max</sub> = 0.29 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" ><i>S</i> = 1.07</td><td width="50%" class="tabledata" >&#916;<span style="font-family:Times">&#961;</span><sub>min</sub> = <span style="font-family:Times">&#8722;</span>0.41 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >1604 reflections</td><td width="50%" class="tabledata" >Absolute structure:  Flack (1983), with 1497 Friedel pairs</td></tr><tr><td width="50%" class="tabledata" >235 parameters</td><td width="50%" class="tabledata" >Flack parameter: 0.09 (9)</td></tr><tr><td width="50%" class="tabledata" >1 restraint</td><td width="50%" class="tabledata" ></td></tr></table><!-- endtabledatatable -->
232</div>
233<!-- endtablewraprefinementdatashortdiv -->
234<div class="specialdetails">
235
236<div class="tablewrap">
237<a name="specialdetails1"></a><span class="heading3">Special details</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
238<table style="table-layout:fixed" width="100%" class="tabledata">
239<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)
240are estimated using the full covariance matrix. The cell e.s.d.'s are taken
241into account individually in the estimation of e.s.d.'s in distances, angles
242and torsion angles; correlations between e.s.d.'s in cell parameters are only
243used when they are defined by crystal symmetry. An approximate (isotropic)
244treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
245planes.</p></td></tr>
246<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
247<i>wR</i> and goodness of fit <i>S</i> are based on <i>F</i><sup>2</sup>, conventional
248<i>R</i>-factors <i>R</i> are based on <i>F</i>, with <i>F</i> set to zero for
249negative <i>F</i><sup>2</sup>. The threshold expression of <i>F</i><sup>2</sup> >
250<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>.
251and is not relevant to the choice of reflections for refinement.
252<i>R</i>-factors based on <i>F</i><sup>2</sup> are statistically about twice as large
253as those based on <i>F</i>, and <i>R</i>- factors based on ALL data will be
254even larger.</p></td></tr></table>
255</div>
256
257</div>
258<!-- endspecialdetailsdiv -->
259
260<div class="tablewrapcoords">
261<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" >C1</td><td class="tabledata" >0.5760 (5)</td><td class="tabledata" >0.8962 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.21898 (13)</td><td class="tabledata" >0.0267 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C2</td><td class="tabledata" >0.3243 (5)</td><td class="tabledata" >0.8908 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.21098 (16)</td><td class="tabledata" >0.0320 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H2A</td><td class="tabledata" >0.2803</td><td class="tabledata" >0.9325</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1756</td><td class="tabledata" >0.038*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H2B</td><td class="tabledata" >0.2525</td><td class="tabledata" >0.9189</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2475</td><td class="tabledata" >0.038*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C3</td><td class="tabledata" >0.6435 (5)</td><td class="tabledata" >0.8264 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.27315 (14)</td><td class="tabledata" >0.0336 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H3A</td><td class="tabledata" >0.5837</td><td class="tabledata" >0.8547</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.3113</td><td class="tabledata" >0.040*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H3B</td><td class="tabledata" >0.8033</td><td class="tabledata" >0.8258</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2767</td><td class="tabledata" >0.040*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C4</td><td class="tabledata" >0.6446 (5)</td><td class="tabledata" >1.0070 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.23563 (14)</td><td class="tabledata" >0.0331 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H4A</td><td class="tabledata" >0.8011</td><td class="tabledata" >1.0084</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2453</td><td class="tabledata" >0.040*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H4B</td><td class="tabledata" >0.5641</td><td class="tabledata" >1.0296</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2721</td><td class="tabledata" >0.040*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C5</td><td class="tabledata" >0.6937 (6)</td><td class="tabledata" >0.8619 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.15935 (16)</td><td class="tabledata" >0.0332 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H5A</td><td class="tabledata" >0.6417</td><td class="tabledata" >0.7934</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1472</td><td class="tabledata" >0.040*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H5B</td><td class="tabledata" >0.8516</td><td class="tabledata" >0.8576</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1667</td><td class="tabledata" >0.040*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C6</td><td class="tabledata" >0.0841 (5)</td><td class="tabledata" >0.8707 (2)</td><td class="tabledata" >0.04429 (13)</td><td class="tabledata" >0.0282 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C7</td><td class="tabledata" >0.1496 (6)</td><td class="tabledata" >0.7587 (3)</td><td class="tabledata" >0.06034 (15)</td><td class="tabledata" >0.0380 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H7A</td><td class="tabledata" >0.3062</td><td class="tabledata" >0.7561</td><td class="tabledata" >0.0699</td><td class="tabledata" >0.046*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H7B</td><td class="tabledata" >0.0689</td><td class="tabledata" >0.7363</td><td class="tabledata" >0.0968</td><td class="tabledata" >0.046*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C8</td><td class="tabledata" >0.2024 (6)</td><td class="tabledata" >0.9046 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.01531 (15)</td><td class="tabledata" >0.0317 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H8A</td><td class="tabledata" >0.1525</td><td class="tabledata" >0.9734</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0273</td><td class="tabledata" >0.038*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H8B</td><td class="tabledata" >0.3605</td><td class="tabledata" >0.9077</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0081</td><td class="tabledata" >0.038*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C9</td><td class="tabledata" >0.1562 (5)</td><td class="tabledata" >0.9395 (3)</td><td class="tabledata" >0.09843 (15)</td><td class="tabledata" >0.0366 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H9A</td><td class="tabledata" >0.0991</td><td class="tabledata" >0.9107</td><td class="tabledata" >0.1368</td><td class="tabledata" >0.044*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H9B</td><td class="tabledata" >0.3163</td><td class="tabledata" >0.9397</td><td class="tabledata" >0.1010</td><td class="tabledata" >0.044*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C10</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1658 (5)</td><td class="tabledata" >0.8766 (2)</td><td class="tabledata" >0.03668 (16)</td><td class="tabledata" >0.0344 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H10A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2105</td><td class="tabledata" >0.8358</td><td class="tabledata" >0.0010</td><td class="tabledata" >0.041*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H10B</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2372</td><td class="tabledata" >0.8477</td><td class="tabledata" >0.0731</td><td class="tabledata" >0.041*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O1</td><td class="tabledata" >0.2555 (4)</td><td class="tabledata" >0.7835 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.20175 (13)</td><td class="tabledata" >0.0391 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O2</td><td class="tabledata" >0.5638 (4)</td><td class="tabledata" >0.72017 (16)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.26492 (13)</td><td class="tabledata" >0.0393 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O3</td><td class="tabledata" >0.1990 (5)</td><td class="tabledata" >0.7482 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.31274 (14)</td><td class="tabledata" >0.0511 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O4</td><td class="tabledata" >0.6503 (4)</td><td class="tabledata" >0.93608 (18)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.10970 (10)</td><td class="tabledata" >0.0384 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O5</td><td class="tabledata" >0.6001 (4)</td><td class="tabledata" >1.07751 (17)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.18509 (11)</td><td class="tabledata" >0.0383 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O6</td><td class="tabledata" >0.9676 (4)</td><td class="tabledata" >1.0477 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.13830 (14)</td><td class="tabledata" >0.0483 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O7</td><td class="tabledata" >0.1022 (4)</td><td class="tabledata" >0.68874 (18)</td><td class="tabledata" >0.00930 (12)</td><td class="tabledata" >0.0414 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O8</td><td class="tabledata" >0.1555 (4)</td><td class="tabledata" >0.83071 (19)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.06494 (10)</td><td class="tabledata" >0.0380 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O9</td><td class="tabledata" >0.4707 (4)</td><td class="tabledata" >0.7194 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.03627 (15)</td><td class="tabledata" >0.0532 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O10</td><td class="tabledata" >0.0777 (4)</td><td class="tabledata" >1.04518 (17)</td><td class="tabledata" >0.09141 (13)</td><td class="tabledata" >0.0430 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O11</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2349 (4)</td><td class="tabledata" >0.9845 (2)</td><td class="tabledata" >0.02836 (13)</td><td class="tabledata" >0.0424 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O12</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2837 (5)</td><td class="tabledata" >1.0115 (2)</td><td class="tabledata" >0.13974 (14)</td><td class="tabledata" >0.0618 (9)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >S1</td><td class="tabledata" >0.73630 (15)</td><td class="tabledata" >1.05361 (7)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.12165 (4)</td><td class="tabledata" >0.0379 (2)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >S2</td><td class="tabledata" >0.29956 (16)</td><td class="tabledata" >0.70421 (6)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.25830 (4)</td><td class="tabledata" >0.0384 (2)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >S3</td><td class="tabledata" >0.24084 (16)</td><td class="tabledata" >0.71310 (7)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.05390 (5)</td><td class="tabledata" >0.0399 (2)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >S4</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.18731 (16)</td><td class="tabledata" >1.06085 (7)</td><td class="tabledata" >0.08585 (5)</td><td class="tabledata" >0.0446 (2)</td><td class="tabledata" ></td></tr></table>
262</div>
263<!-- endtablewrapcoordsdiv -->
264<div class="tablewrapadps">
265<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" >C1</td><td class="tabledata" >0.0256 (15)</td><td class="tabledata" >0.0307 (15)</td><td class="tabledata" >0.0239 (14)</td><td class="tabledata" >0.0010 (11)</td><td class="tabledata" >0.0020 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0003 (11)</td></tr><tr><td class="tabledata" >C2</td><td class="tabledata" >0.0286 (17)</td><td class="tabledata" >0.0333 (17)</td><td class="tabledata" >0.0340 (17)</td><td class="tabledata" >0.0035 (12)</td><td class="tabledata" >0.0030 (13)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0055 (13)</td></tr><tr><td class="tabledata" >C3</td><td class="tabledata" >0.0327 (16)</td><td class="tabledata" >0.0354 (17)</td><td class="tabledata" >0.0325 (17)</td><td class="tabledata" >0.0003 (13)</td><td class="tabledata" >0.0040 (12)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0063 (12)</td></tr><tr><td class="tabledata" >C4</td><td class="tabledata" >0.0368 (17)</td><td class="tabledata" >0.0334 (17)</td><td class="tabledata" >0.0292 (14)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0013 (13)</td><td class="tabledata" >0.0011 (14)</td><td class="tabledata" >0.0015 (12)</td></tr><tr><td class="tabledata" >C5</td><td class="tabledata" >0.0360 (17)</td><td class="tabledata" >0.0324 (15)</td><td class="tabledata" >0.0311 (16)</td><td class="tabledata" >0.0027 (13)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0013 (14)</td><td class="tabledata" >0.0006 (14)</td></tr><tr><td class="tabledata" >C6</td><td class="tabledata" >0.0305 (16)</td><td class="tabledata" >0.0303 (16)</td><td class="tabledata" >0.0240 (14)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0022 (12)</td><td class="tabledata" >0.0025 (12)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0006 (11)</td></tr><tr><td class="tabledata" >C7</td><td class="tabledata" >0.0466 (19)</td><td class="tabledata" >0.0381 (18)</td><td class="tabledata" >0.0295 (15)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0005 (15)</td><td class="tabledata" >0.0001 (15)</td><td class="tabledata" >0.0056 (14)</td></tr><tr><td class="tabledata" >C8</td><td class="tabledata" >0.0369 (18)</td><td class="tabledata" >0.0316 (16)</td><td class="tabledata" >0.0265 (15)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0014 (13)</td><td class="tabledata" >0.0059 (12)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0014 (12)</td></tr><tr><td class="tabledata" >C9</td><td class="tabledata" >0.0383 (18)</td><td class="tabledata" >0.0416 (17)</td><td class="tabledata" >0.0298 (16)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0040 (14)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0015 (14)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0038 (14)</td></tr><tr><td class="tabledata" >C10</td><td class="tabledata" >0.0281 (17)</td><td class="tabledata" >0.0380 (18)</td><td class="tabledata" >0.0370 (17)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0043 (13)</td><td class="tabledata" >0.0031 (14)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0091 (14)</td></tr><tr><td class="tabledata" >O1</td><td class="tabledata" >0.0367 (14)</td><td class="tabledata" >0.0426 (14)</td><td class="tabledata" >0.0380 (14)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0083 (9)</td><td class="tabledata" >0.0122 (9)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0059 (11)</td></tr><tr><td class="tabledata" >O2</td><td class="tabledata" >0.0417 (14)</td><td class="tabledata" >0.0312 (12)</td><td class="tabledata" >0.0451 (13)</td><td class="tabledata" >0.0043 (9)</td><td class="tabledata" >0.0050 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0058 (10)</td></tr><tr><td class="tabledata" >O3</td><td class="tabledata" >0.0535 (16)</td><td class="tabledata" >0.0548 (17)</td><td class="tabledata" >0.0450 (15)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0016 (13)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0126 (12)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0107 (12)</td></tr><tr><td class="tabledata" >O4</td><td class="tabledata" >0.0460 (14)</td><td class="tabledata" >0.0413 (12)</td><td class="tabledata" >0.0278 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0029 (11)</td><td class="tabledata" >0.0013 (10)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0014 (10)</td></tr><tr><td class="tabledata" >O5</td><td class="tabledata" >0.0423 (13)</td><td class="tabledata" >0.0308 (12)</td><td class="tabledata" >0.0418 (12)</td><td class="tabledata" >0.0034 (9)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0036 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0016 (10)</td></tr><tr><td class="tabledata" >O6</td><td class="tabledata" >0.0351 (13)</td><td class="tabledata" >0.0505 (14)</td><td class="tabledata" >0.0594 (17)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0048 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0049 (12)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0102 (12)</td></tr><tr><td class="tabledata" >O7</td><td class="tabledata" >0.0505 (15)</td><td class="tabledata" >0.0306 (12)</td><td class="tabledata" >0.0432 (13)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0041 (10)</td><td class="tabledata" >0.0035 (12)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0017 (10)</td></tr><tr><td class="tabledata" >O8</td><td class="tabledata" >0.0489 (14)</td><td class="tabledata" >0.0418 (13)</td><td class="tabledata" >0.0232 (10)</td><td class="tabledata" >0.0043 (10)</td><td class="tabledata" >0.0018 (10)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0021 (9)</td></tr><tr><td class="tabledata" >O9</td><td class="tabledata" >0.0399 (15)</td><td class="tabledata" >0.0535 (16)</td><td class="tabledata" >0.0663 (19)</td><td class="tabledata" >0.0066 (12)</td><td class="tabledata" >0.0044 (14)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0147 (13)</td></tr><tr><td class="tabledata" >O10</td><td class="tabledata" >0.0471 (14)</td><td class="tabledata" >0.0375 (12)</td><td class="tabledata" >0.0445 (14)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0105 (10)</td><td class="tabledata" >0.0045 (13)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0094 (10)</td></tr><tr><td class="tabledata" >O11</td><td class="tabledata" >0.0392 (15)</td><td class="tabledata" >0.0431 (14)</td><td class="tabledata" >0.0450 (15)</td><td class="tabledata" >0.0095 (10)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0050 (10)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0082 (12)</td></tr><tr><td class="tabledata" >O12</td><td class="tabledata" >0.071 (2)</td><td class="tabledata" >0.0582 (19)</td><td class="tabledata" >0.056 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0121 (15)</td><td class="tabledata" >0.0297 (15)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0165 (15)</td></tr><tr><td class="tabledata" >S1</td><td class="tabledata" >0.0379 (5)</td><td class="tabledata" >0.0403 (4)</td><td class="tabledata" >0.0355 (5)</td><td class="tabledata" >0.0005 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0027 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0106 (4)</td></tr><tr><td class="tabledata" >S2</td><td class="tabledata" >0.0431 (4)</td><td class="tabledata" >0.0326 (4)</td><td class="tabledata" >0.0397 (5)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0040 (3)</td><td class="tabledata" >0.0036 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0059 (4)</td></tr><tr><td class="tabledata" >S3</td><td class="tabledata" >0.0417 (5)</td><td class="tabledata" >0.0397 (5)</td><td class="tabledata" >0.0382 (5)</td><td class="tabledata" >0.0028 (3)</td><td class="tabledata" >0.0022 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0106 (4)</td></tr><tr><td class="tabledata" >S4</td><td class="tabledata" >0.0476 (5)</td><td class="tabledata" >0.0371 (5)</td><td class="tabledata" >0.0492 (6)</td><td class="tabledata" >0.0018 (4)</td><td class="tabledata" >0.0103 (5)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0122 (4)</td></tr></table>
266</div>
267<!-- endtablewrapadpsdiv -->
268<div class="tablewrapgeomlong">
269<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">
270<colgroup span="4">
271<col width="30%"></col>
272<col width="20%"></col>
273<col width="30%"></col>
274<col width="20%"></col>
275</colgroup>
276<tr><td width="30%" class="tabledata" >C1&#8212;C4</td><td width="20%" class="tabledata" >1.526&#160;(4)</td><td width="30%" class="tabledata" >C7&#8212;H7B</td><td width="20%" class="tabledata" >0.9700</td></tr><tr><td width="30%" class="tabledata" >C1&#8212;C3</td><td width="20%" class="tabledata" >1.528&#160;(4)</td><td width="30%" class="tabledata" >C8&#8212;O8</td><td width="20%" class="tabledata" >1.458&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >C1&#8212;C2</td><td width="20%" class="tabledata" >1.534&#160;(4)</td><td width="30%" class="tabledata" >C8&#8212;H8A</td><td width="20%" class="tabledata" >0.9700</td></tr><tr><td width="30%" class="tabledata" >C1&#8212;C5</td><td width="20%" class="tabledata" >1.535&#160;(4)</td><td width="30%" class="tabledata" >C8&#8212;H8B</td><td width="20%" class="tabledata" >0.9700</td></tr><tr><td width="30%" class="tabledata" >C2&#8212;O1</td><td width="20%" class="tabledata" >1.454&#160;(4)</td><td width="30%" class="tabledata" >C9&#8212;O10</td><td width="20%" class="tabledata" >1.446&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >C2&#8212;H2A</td><td width="20%" class="tabledata" >0.9700</td><td width="30%" class="tabledata" >C9&#8212;H9A</td><td width="20%" class="tabledata" >0.9700</td></tr><tr><td width="30%" class="tabledata" >C2&#8212;H2B</td><td width="20%" class="tabledata" >0.9700</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" >C3&#8212;O2</td><td width="20%" class="tabledata" >1.458&#160;(4)</td><td width="30%" class="tabledata" >C10&#8212;O11</td><td width="20%" class="tabledata" >1.458&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >C3&#8212;H3A</td><td width="20%" class="tabledata" >0.9700</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" >C3&#8212;H3B</td><td width="20%" class="tabledata" >0.9700</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" >C4&#8212;O5</td><td width="20%" class="tabledata" >1.443&#160;(4)</td><td width="30%" class="tabledata" >O1&#8212;S2</td><td width="20%" class="tabledata" >1.612&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C4&#8212;H4A</td><td width="20%" class="tabledata" >0.9700</td><td width="30%" class="tabledata" >O2&#8212;S2</td><td width="20%" class="tabledata" >1.618&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C4&#8212;H4B</td><td width="20%" class="tabledata" >0.9700</td><td width="30%" class="tabledata" >O3&#8212;S2</td><td width="20%" class="tabledata" >1.439&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C5&#8212;O4</td><td width="20%" class="tabledata" >1.458&#160;(4)</td><td width="30%" class="tabledata" >O4&#8212;S1</td><td width="20%" class="tabledata" >1.617&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C5&#8212;H5A</td><td width="20%" class="tabledata" >0.9700</td><td width="30%" class="tabledata" >O5&#8212;S1</td><td width="20%" class="tabledata" >1.627&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C5&#8212;H5B</td><td width="20%" class="tabledata" >0.9700</td><td width="30%" class="tabledata" >O6&#8212;S1</td><td width="20%" class="tabledata" >1.446&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C6&#8212;C10</td><td width="20%" class="tabledata" >1.522&#160;(4)</td><td width="30%" class="tabledata" >O7&#8212;S3</td><td width="20%" class="tabledata" >1.632&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C6&#8212;C9</td><td width="20%" class="tabledata" >1.528&#160;(4)</td><td width="30%" class="tabledata" >O8&#8212;S3</td><td width="20%" class="tabledata" >1.614&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C6&#8212;C7</td><td width="20%" class="tabledata" >1.532&#160;(4)</td><td width="30%" class="tabledata" >O9&#8212;S3</td><td width="20%" class="tabledata" >1.444&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C6&#8212;C8</td><td width="20%" class="tabledata" >1.535&#160;(4)</td><td width="30%" class="tabledata" >O10&#8212;S4</td><td width="20%" cla

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