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- <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&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&from=at2669" ><img src="../../../../../graphics/similarpapersborder.gif" alt="similar papers" align="top" border="0" /></a> <a href="../../../../../../services/openaccess.html"><img src="../../../../../../logos/free.gif" alt="Open access" align="top" border="0" /></a></div><p class="scheme"><img src="./at2669contents.gif" alt="at2669 scheme" /></p><div class="bibline"><p><i>Acta Cryst.</i> (2009). E<b>65</b>, o36 [ <font size="2"><a title="Open URL link" href="http://dx.doi.org/10.1107/S1600536808036891">doi:10.1107/S1600536808036891</a></font> ]</p></div>
- <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&author_name=Rao,%20Z.-Y.">Z.-Y. Rao</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Xiao,%20X.">X. Xiao</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Zhang,%20Y.-Q.">Y.-Q. Zhang</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Xue,%20S.-F.">S.-F. Xue</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Tao,%20Z.">Z. Tao</a></h3>
- <div class="abstract">
- <a name="abstract"></a>
- <div class="heading2">Abstract <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
- </div>
- <!-- 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 (3)-3.315 (3) Å, stabilize the packing.</p></div>
- <!-- endabstractdiv -->
- <div class="contentslist">
- <ul>
- <li class="comment"><a title="Comment" href="#comment">Comment</a></li>
- <li class="relatedliterature"><a title="Related literature" href="#relatedliterature">Related literature</a></li>
- <li class="experimental"><a title="Experimental" href="#experimental">Experimental</a></li>
- <li class="refinement"><a title="Refinement" href="#refinement">Refinement</a></li>
- <li class="computingdetails"><a title="Computing details" href="#computingdetails">Computing details</a></li>
- <li class="figures"><a title="Figures" href="#figures">Figures</a></li>
- <li><a title="(I)" href="#chemicalname1">2,4,8,10-Tetraoxa-3,9-dithiaspiro[5.5]undecane 3,9-dioxide </a><ul>
- <li><a title="Crystal data" href="#crystaldata1">Crystal data</a></li>
- <li><a title="Data collection" href="#datacollection1">Data collection</a></li>
- <li><a title="Refinement data" href="#refinementdata1">Refinement data</a></li>
- <li class="specialdetails"><a title="Special details" href="#specialdetails1">Special details</a></li>
- <li class="licoords"><a title="Fractional atomic coordinates" href="#fractionalatomiccoordinates1">Fractional atomic coordinates</a></li>
- <li class="liadps"><a title="Atomic displacement parameters" href="#atomicdisplacement1">Atomic displacement parameters</a></li>
- <li class="ligeomlong"><a title="Geometric parameters" href="#geometricparameters1">Geometric parameters</a></li>
- <li class="lihbondslong"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
- <li class="lihbondsshort"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
- </ul></li>
- <li class="acknowledgements"><a title="Acknowledgements" href="#acknowledgements">Acknowledgements</a></li>
- <li class="publreferences"><a title="References" href="#publreferences">References</a></li>
- </ul>
- </div>
- <!-- endcontentslistdiv -->
- <div class="comment">
- <a name="comment"></a>
- <div class="heading2">
- Comment <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
- </div>
- <!-- endheading2div --><p>As part of our ongoing investigation into pentaerythritol compounds, we present
- an important intermediate in the synthesis of pesticides (Jermy & Pandurangan,
- 2005). The crystal structure determination of (I) has been carried out in
- order to elucidate the molecular conformation.</p><p>The crystal structure of the title compound, (I), consists of two
- spiro[5,5]undecane molecules (Fig. 1), in which the bond lengths are within
- normal ranges (Allen <i>et al.</i>, 1987). The four six-membered rings are not
- planar and adopt chair conformations, with a total puckering amplitude, Q<sub>T</sub>,
- of 0.607 (2) Å.</p><p>In the crystal structure, weak intermolecular C—H···O interactions, Table 1,
- together with close O5···S2 [d<sub>O···S</sub> = 3.315 (3)] and O6···S3 [d<sub>O···S</sub> =
- 3.308 (3)] contacts stabilize the packing.</p>
- </div>
- <!-- endcommentdiv -->
- <div class="relatedliterature">
- <a name="relatedliterature"></a>
- <div class="heading2">
- Related literature <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
- </div>
- <!-- endheading2div --><p>For background to the use of the title compound in the synthesis of pesticides,
- see: Jermy & Pandurangan (2005). For ring conformation puckering parameters,
- see: Cremer & Pople (1975). For bond-length data, see: Allen <i>et al.</i>
- (1987).</p>
- </div>
- <!-- endrelatedliteraturediv -->
- <div class="experimental">
- <a name="experimental"></a>
- <div class="heading2">
- Experimental <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
- </div>
- <!-- 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
- added to a stirred solution of pentaerythritol (13.6 g 0.1 mol) in CH<sub>2</sub>Cl<sub>2</sub>
- (50 ml) at room temperature for 24 h, and was then heated to reflux for 5 h.
- The resulting solution was evaporated to dryness under reduced pressure and
- the white product washed with warm water, the mixture filtered and the residue
- dissolved in 80 ml boiling distilled water then cooled. Single crystals of (I)
- were obtained after several days.</p>
- </div>
- <!-- endexperimentaldiv -->
- <div class="refinement">
- <a name="refinement"></a>
- <div class="heading2">
- Refinement <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
- </div>
- <!-- endheading2div --><p>Water H atoms were located in a difference Fourier map and refined as riding in
- their as-found positions relative to O atoms with <i>U</i><sub>iso</sub>(H) =
- 1.2<i>U</i><sub>eq</sub>(O). All other H atoms were placed in calculated positions and
- refined as riding, with C—H = 0.93–0.97 Å, N—H = 0.86 Å, and
- <i>U</i><sub>iso</sub>(H) = 1.2–1.5<i>U</i><sub>eq</sub>(C,<i>N</i>).</p>
- </div>
- <!-- endrefinementdiv -->
- <div class="computingdetails">
- <a name="computingdetails"></a>
- <div class="heading2">
- Computing details <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
- </div>
- <!-- 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>
- </div>
- <!-- endcomputingdetailsdiv -->
- <div class="schemes">
- <a href="./at2669scheme1.gif"></a>
- </div>
- <!-- endschemesdiv -->
- <div class="figures">
- <div class="tablewrap">
- <a name="figures"></a>
- <div class="heading2">
- Figures <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
- </div>
- <!-- endheading2div --><table style="table-layout:fixed" width="100%" class="nodecs">
- <colgroup span="2">
- <col width="110"></col>
- <col></col>
- </colgroup>
- <tr><td class="nodecs" align="center" width="110">
- <a href="./at2669fig1.html"><img width="100" src="./at2669fig1thm.gif" alt="[Figure 1]" align="middle"/></a>
- </td><td class="nodecs" valign="middle" >
- <font size="2">Fig. 1. The molecular structure of (I) showing the atom-labelling scheme.
- Displacement ellipsoids are drawn at the 50% probability level.</font>
- </td></tr>
- </table>
- </div>
- </div>
- <!-- endfiguresdiv -->
- <div class="datablock1">
- <div class="heading2">
- <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 -->
- </div>
- <!-- endheading2div -->
- <div class="tablewrapcrystaldatalong">
- <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">
- <colgroup span="2">
- <col width="50%"></col>
- <col width="50%"></col>
- </colgroup>
- <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>−</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">α</span> radiation <br /><span style="font-family:Times">λ</span> = 0.71073 Å</td></tr><tr><td width="50%" class="tabledata" >Hall symbol: P 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) Å</td><td width="50%" class="tabledata" ><span style="font-family:Times">θ</span> = 1.9–25.5º</td></tr><tr><td width="50%" class="tabledata" ><i>b</i> = 12.8431 (11) Å</td><td width="50%" class="tabledata" >µ = 0.63 mm<span style="font-family:Times"><sup>−</sup></span><sup>1</sup></td></tr><tr><td width="50%" class="tabledata" ><i>c</i> = 21.5830 (18) Å</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) Å<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 × 0.23 × 0.19 mm</td></tr></table><!-- endtabledatatable -->
- </div>
- <!-- endtablewrapcrystaldatalongdiv -->
- <div class="tablewrapdatacollectionlong">
- <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">
- <colgroup span="2">
- <col width="50%"></col>
- <col width="50%"></col>
- </colgroup>
- <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">σ</span>(<i>I</i>)</td></tr><tr><td width="50%" class="tabledata" >Monochromator: graphite</td><td width="50%" class="tabledata" ><i>R</i><sub>int</sub> = 0.028</td></tr><tr><td width="50%" class="tabledata" ><i>T</i> = 293 K</td><td width="50%" class="tabledata" ><span style="font-family:Times">θ</span><sub>max</sub> = 25.5º</td></tr><tr><td width="50%" class="tabledata" ><span style="font-family:Times">φ</span> and <span style="font-family:Times">ω</span> scans</td><td width="50%" class="tabledata" ><span style="font-family:Times">θ</span><sub>min</sub> = 1.9º</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">−</span>7→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">−</span>15→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">−</span>25→25</td></tr></table><!-- endtabledatatable -->
- </div>
- <!-- endtablewrapdatacollectionlongdiv -->
- <div class="tablewraprefinementdatalong">
- <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">
- <colgroup span="2">
- <col width="50%"></col>
- <col width="50%"></col>
- </colgroup>
- <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">σ</span>(<i>F</i><sup>2</sup>)] = 0.029</td><td width="50%" class="tabledata" >  <i>w</i> = 1/[<span style="font-family:Times">σ</span><sup>2</sup>(<i>F</i><sub>o</sub><sup>2</sup>) + (0.0528<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" >(Δ/<span style="font-family:Times">σ</span>)<sub>max</sub> < 0.001</td></tr><tr><td width="50%" class="tabledata" ><i>S</i> = 1.07</td><td width="50%" class="tabledata" >Δ<span style="font-family:Times">ρ</span><sub>max</sub> = 0.29 e Å<span style="font-family:Times"><sup>−</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >1604 reflections</td><td width="50%" class="tabledata" >Δ<span style="font-family:Times">ρ</span><sub>min</sub> = <span style="font-family:Times">−</span>0.41 e Å<span style="font-family:Times"><sup>−</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 -->
- </div>
- <!-- endtablewraprefinementdatalongdiv -->
- <div class="tablewrapcrystaldatashort">
- <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">
- <colgroup span="2">
- <col width="50%"></col>
- <col width="50%"></col>
- </colgroup>
- <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) Å<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">α</span></td></tr><tr><td width="50%" class="tabledata" ><i>a</i> = 6.0489 (5) Å</td><td width="50%" class="tabledata" >µ = 0.63 mm<span style="font-family:Times"><sup>−</sup></span><sup>1</sup></td></tr><tr><td width="50%" class="tabledata" ><i>b</i> = 12.8431 (11) Å</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) Å</td><td width="50%" class="tabledata" >0.25 × 0.23 × 0.19 mm</td></tr></table><!-- endtabledatatable -->
- </div>
- <!-- endtablewrapcrystaldatashortdiv -->
- <div class="tablewrapdatacollectionshort">
- <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">
- <colgroup span="2">
- <col width="50%"></col>
- <col width="50%"></col>
- </colgroup>
- <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">σ</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 -->
- </div>
- <!-- endtablewrapdatacollectionshortdiv -->
- <div class="tablewraprefinementdatashort">
- <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">
- <colgroup span="2">
- <col width="50%"></col>
- <col width="50%"></col>
- </colgroup>
- <tr><td width="50%" class="tabledata" ><i>R</i>[<i>F</i><sup>2</sup> > 2<span style="font-family:Times">σ</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" >Δ<span style="font-family:Times">ρ</span><sub>max</sub> = 0.29 e Å<span style="font-family:Times"><sup>−</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" ><i>S</i> = 1.07</td><td width="50%" class="tabledata" >Δ<span style="font-family:Times">ρ</span><sub>min</sub> = <span style="font-family:Times">−</span>0.41 e Å<span style="font-family:Times"><sup>−</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 -->
- </div>
- <!-- endtablewraprefinementdatashortdiv -->
- <div class="specialdetails">
- <div class="tablewrap">
- <a name="specialdetails1"></a><span class="heading3">Special details</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
- <table style="table-layout:fixed" width="100%" class="tabledata">
- <tr><td class="tabledata"><p><b>Geometry</b>. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
- are estimated using the full covariance matrix. The cell e.s.d.'s are taken
- into account individually in the estimation of e.s.d.'s in distances, angles
- and torsion angles; correlations between e.s.d.'s in cell parameters are only
- used when they are defined by crystal symmetry. An approximate (isotropic)
- treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
- planes.</p></td></tr>
- <tr><td class="tabledata"><p><b>Refinement</b>. Refinement of <i>F</i><sup>2</sup> against ALL reflections. The weighted <i>R</i>-factor
- <i>wR</i> and goodness of fit <i>S</i> are based on <i>F</i><sup>2</sup>, conventional
- <i>R</i>-factors <i>R</i> are based on <i>F</i>, with <i>F</i> set to zero for
- negative <i>F</i><sup>2</sup>. The threshold expression of <i>F</i><sup>2</sup> >
- <span style="font-family:Times">σ</span>(<i>F</i><sup>2</sup>) is used only for calculating <i>R</i>-factors(gt) <i>etc</i>.
- and is not relevant to the choice of reflections for refinement.
- <i>R</i>-factors based on <i>F</i><sup>2</sup> are statistically about twice as large
- as those based on <i>F</i>, and <i>R</i>- factors based on ALL data will be
- even larger.</p></td></tr></table>
- </div>
- </div>
- <!-- endspecialdetailsdiv -->
- <div class="tablewrapcoords">
- <a name="fractionalatomiccoordinates1"></a> <span class="heading3">Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å<sup>2</sup>)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="100%" summary="" class="tabledata"><tr><td class="tabledata" > </td><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">−</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">−</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">−</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">−</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">−</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">−</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">−</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">−</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">−</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">−</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">−</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">−</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">−</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">−</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">−</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">−</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">−</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">−</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">−</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">−</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">−</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">−</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">−</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">−</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">−</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">−</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">−</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">−</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">−</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">−</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">−</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">−</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">−</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>
- </div>
- <!-- endtablewrapcoordsdiv -->
- <div class="tablewrapadps">
- <a name="atomicdisplacement1"></a> <span class="heading3">Atomic displacement parameters (Å<sup>2</sup>)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="100%" summary="" class="tabledata"><tr><td class="tabledata" > </td><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">−</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">−</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">−</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">−</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">−</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">−</span>0.0022 (12)</td><td class="tabledata" >0.0025 (12)</td><td class="tabledata" ><span style="font-family:Times">−</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">−</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">−</span>0.0014 (13)</td><td class="tabledata" >0.0059 (12)</td><td class="tabledata" ><span style="font-family:Times">−</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">−</span>0.0040 (14)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0015 (14)</td><td class="tabledata" ><span style="font-family:Times">−</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">−</span>0.0043 (13)</td><td class="tabledata" >0.0031 (14)</td><td class="tabledata" ><span style="font-family:Times">−</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">−</span>0.0083 (9)</td><td class="tabledata" >0.0122 (9)</td><td class="tabledata" ><span style="font-family:Times">−</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">−</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">−</span>0.0016 (13)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0126 (12)</td><td class="tabledata" ><span style="font-family:Times">−</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">−</span>0.0029 (11)</td><td class="tabledata" >0.0013 (10)</td><td class="tabledata" ><span style="font-family:Times">−</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">−</span>0.0036 (11)</td><td class="tabledata" ><span style="font-family:Times">−</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">−</span>0.0048 (11)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0049 (12)</td><td class="tabledata" ><span style="font-family:Times">−</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">−</span>0.0041 (10)</td><td class="tabledata" >0.0035 (12)</td><td class="tabledata" ><span style="font-family:Times">−</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">−</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">−</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">−</span>0.0105 (10)</td><td class="tabledata" >0.0045 (13)</td><td class="tabledata" ><span style="font-family:Times">−</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">−</span>0.0050 (10)</td><td class="tabledata" ><span style="font-family:Times">−</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">−</span>0.0121 (15)</td><td class="tabledata" >0.0297 (15)</td><td class="tabledata" ><span style="font-family:Times">−</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">−</span>0.0027 (3)</td><td class="tabledata" ><span style="font-family:Times">−</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">−</span>0.0040 (3)</td><td class="tabledata" >0.0036 (4)</td><td class="tabledata" ><span style="font-family:Times">−</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">−</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">−</span>0.0122 (4)</td></tr></table>
- </div>
- <!-- endtablewrapadpsdiv -->
- <div class="tablewrapgeomlong">
- <a name="geometricparameters1"></a> <span class="heading3">Geometric parameters (Å, °)</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">
- <colgroup span="4">
- <col width="30%"></col>
- <col width="20%"></col>
- <col width="30%"></col>
- <col width="20%"></col>
- </colgroup>
- <tr><td width="30%" class="tabledata" >C1—C4</td><td width="20%" class="tabledata" >1.526 (4)</td><td width="30%" class="tabledata" >C7—H7B</td><td width="20%" class="tabledata" >0.9700</td></tr><tr><td width="30%" class="tabledata" >C1—C3</td><td width="20%" class="tabledata" >1.528 (4)</td><td width="30%" class="tabledata" >C8—O8</td><td width="20%" class="tabledata" >1.458 (4)</td></tr><tr><td width="30%" class="tabledata" >C1—C2</td><td width="20%" class="tabledata" >1.534 (4)</td><td width="30%" class="tabledata" >C8—H8A</td><td width="20%" class="tabledata" >0.9700</td></tr><tr><td width="30%" class="tabledata" >C1—C5</td><td width="20%" class="tabledata" >1.535 (4)</td><td width="30%" class="tabledata" >C8—H8B</td><td width="20%" class="tabledata" >0.9700</td></tr><tr><td width="30%" class="tabledata" >C2—O1</td><td width="20%" class="tabledata" >1.454 (4)</td><td width="30%" class="tabledata" >C9—O10</td><td width="20%" class="tabledata" >1.446 (4)</td></tr><tr><td width="30%" class="tabledata" >C2—H2A</td><td width="20%" class="tabledata" >0.9700</td><td width="30%" class="tabledata" >C9—H9A</td><td width="20%" class="tabledata" >0.9700</td></tr><tr><td width="30%" class="tabledata" >C2—H2B</td><td width="20%" class="tabledata" >0.9700</td><td width="30%" class="tabledata" >C9—H9B</td><td width="20%" class="tabledata" >0.9700</td></tr><tr><td width="30%" class="tabledata" >C3—O2</td><td width="20%" class="tabledata" >1.458 (4)</td><td width="30%" class="tabledata" >C10—O11</td><td width="20%" class="tabledata" >1.458 (4)</td></tr><tr><td width="30%" class="tabledata" >C3—H3A</td><td width="20%" class="tabledata" >0.9700</td><td width="30%" class="tabledata" >C10—H10A</td><td width="20%" class="tabledata" >0.9700</td></tr><tr><td width="30%" class="tabledata" >C3—H3B</td><td width="20%" class="tabledata" >0.9700</td><td width="30%" class="tabledata" >C10—H10B</td><td width="20%" class="tabledata" >0.9700</td></tr><tr><td width="30%" class="tabledata" >C4—O5</td><td width="20%" class="tabledata" >1.443 (4)</td><td width="30%" class="tabledata" >O1—S2</td><td width="20%" class="tabledata" >1.612 (3)</td></tr><tr><td width="30%" class="tabledata" >C4—H4A</td><td width="20%" class="tabledata" >0.9700</td><td width="30%" class="tabledata" >O2—S2</td><td width="20%" class="tabledata" >1.618 (3)</td></tr><tr><td width="30%" class="tabledata" >C4—H4B</td><td width="20%" class="tabledata" >0.9700</td><td width="30%" class="tabledata" >O3—S2</td><td width="20%" class="tabledata" >1.439 (3)</td></tr><tr><td width="30%" class="tabledata" >C5—O4</td><td width="20%" class="tabledata" >1.458 (4)</td><td width="30%" class="tabledata" >O4—S1</td><td width="20%" class="tabledata" >1.617 (2)</td></tr><tr><td width="30%" class="tabledata" >C5—H5A</td><td width="20%" class="tabledata" >0.9700</td><td width="30%" class="tabledata" >O5—S1</td><td width="20%" class="tabledata" >1.627 (3)</td></tr><tr><td width="30%" class="tabledata" >C5—H5B</td><td width="20%" class="tabledata" >0.9700</td><td width="30%" class="tabledata" >O6—S1</td><td width="20%" class="tabledata" >1.446 (3)</td></tr><tr><td width="30%" class="tabledata" >C6—C10</td><td width="20%" class="tabledata" >1.522 (4)</td><td width="30%" class="tabledata" >O7—S3</td><td width="20%" class="tabledata" >1.632 (3)</td></tr><tr><td width="30%" class="tabledata" >C6—C9</td><td width="20%" class="tabledata" >1.528 (4)</td><td width="30%" class="tabledata" >O8—S3</td><td width="20%" class="tabledata" >1.614 (3)</td></tr><tr><td width="30%" class="tabledata" >C6—C7</td><td width="20%" class="tabledata" >1.532 (4)</td><td width="30%" class="tabledata" >O9—S3</td><td width="20%" class="tabledata" >1.444 (3)</td></tr><tr><td width="30%" class="tabledata" >C6—C8</td><td width="20%" class="tabledata" >1.535 (4)</td><td width="30%" class="tabledata" >O10—S4</td><td width="20%" class="tabledata" >1.620 (3)</td></tr><tr><td width="30%" class="tabledata" >C7—O7</td><td width="20%" class="tabledata" >1.450 (4)</td><td width="30%" class="tabledata" >O11—S4</td><td width="20%" class="tabledata" >1.608 (3)</td></tr><tr><td width="30%" class="tabledata" >C7—H7A</td><td width="20%" class="tabledata" >0.9700</td><td width="30%" class="tabledata" >O12—S4</td><td width="20%" class="tabledata" >1.447 (3)</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" >C4—C1—C3</td><td width="20%" class="tabledata" >107.1 (2)</td><td width="30%" class="tabledata" >C6—C7—H7B</td><td width="20%" class="tabledata" >109.4</td></tr><tr><td width="30%" class="tabledata" >C4—C1—C2</td><td width="20%" class="tabledata" >109.8 (2)</td><td width="30%" class="tabledata" >H7A—C7—H7B</td><td width="20%" class="tabledata" >108.0</td></tr><tr><td width="30%" class="tabledata" >C3—C1—C2</td><td width="20%" class="tabledata" >108.9 (2)</td><td width="30%" class="tabledata" >O8—C8—C6</td><td width="20%" class="tabledata" >109.9 (2)</td></tr><tr><td width="30%" class="tabledata" >C4—C1—C5</td><td width="20%" class="tabledata" >109.8 (2)</td><td width="30%" class="tabledata" >O8—C8—H8A</td><td width="20%" class="tabledata" >109.7</td></tr><tr><td width="30%" class="tabledata" >C3—C1—C5</td><td width="20%" class="tabledata" >110.5 (2)</td><td width="30%" class="tabledata" >C6—C8—H8A</td><td width="20%" class="tabledata" >109.7</td></tr><tr><td width="30%" class="tabledata" >C2—C1—C5</td><td width="20%" class="tabledata" >110.7 (3)</td><td width="30%" class="tabledata" >O8—C8—H8B</td><td width="20%" class="tabledata" >109.7</td></tr><tr><td width="30%" class="tabledata" >O1—C2—C1</td><td width="20%" class="tabledata" >110.0 (2)</td><td width="30%" class="tabledata" >C6—C8—H8B</td><td width="20%" class="tabledata" >109.7</td></tr><tr><td width="30%" class="tabledata" >O1—C2—H2A</td><td width="20%" class="tabledata" >109.7</td><td width="30%" class="tabledata" >H8A—C8—H8B</td><td width="20%" class="tabledata" >108.2</td></tr><tr><td width="30%" class="tabledata" >C1—C2—H2A</td><td width="20%" class="tabledata" >109.7</td><td width="30%" class="tabledata" >O10—C9—C6</td><td width="20%" class="tabledata" >111.6 (3)</td></tr><tr><td width="30%" class="tabledata" >O1—C2—H2B</td><td width="20%" class="tabledata" >109.7</td><td width="30%" class="tabledata" >O10—C9—H9A</td><td width="20%" class="tabledata" >109.3</td></tr><tr><td width="30%" class="tabledata" >C1—C2—H2B</td><td width="20%" class="tabledata" >109.7</td><td width="30%" class="tabledata" >C6—C9—H9A</td><td width="20%" class="tabledata" >109.3</td></tr><tr><td width="30%" class="tabledata" >H2A—C2—H2B</td><td width="20%" class="tabledata" >108.2</td><td width="30%" class="tabledata" >O10—C9—H9B</td><td width="20%" class="tabledata" >109.3</td></tr><tr><td width="30%" class="tabledata" >O2—C3—C1</td><td width="20%" class="tabledata" >111.5 (2)</td><td width="30%" class="tabledata" >C6—C9—H9B</td><td width="20%" class="tabledata" >109.3</td></tr><tr><td width="30%" class="tabledata" >O2—C3—H3A</td><td width="20%" class="tabledata" >109.3</td><td width="30%" class="tabledata" >H9A—C9—H9B</td><td width="20%" class="tabledata" >108.0</td></tr><tr><td width="30%" class="tabledata" >C1—C3—H3A</td><td width="20%" class="tabledata" >109.3</td><td width="30%" class="tabledata" >O11—C10—C6</td><td width="20%" class="tabledata" >110.2 (2)</td></tr><tr><td width="30%" class="tabledata" >O2—C3—H3B</td><td width="20%" class="tabledata" >109.3</td><td width="30%" class="tabledata" >O11—C10—H10A</td><td width="20%" class="tabledata" >109.6</td></tr><tr><td width="30%" class="tabledata" >C1—C3—H3B</td><td width="20%" class="tabledata" >109.3</td><td width="30%" class="tabledata" >C6—C10—H10A</td><td width="20%" class="tabledata" >109.6</td></tr><tr><td width="30%" class="tabledata" >H3A—C3—H3B</td><td width="20%" class="tabledata" >108.0</td><td width="30%" class="tabledata" >O11—C10—H10B</td><td width="20%" class="tabledata" >109.6</td></tr><tr><td width="30%" class="tabledata" >O5—C4—C1</td><td width="20%" class="tabledata" >110.9 (2)</td><td width="30%" class="tabledata" >C6—C10—H10B</td><td width="20%" class="tabledata" >109.6</td></tr><tr><td width="30%" class="tabledata" >O5—C4—H4A</td><td width="20%" class="tabledata" >109.5</td><td width="30%" class="tabledata" >H10A—C10—H10B</td><td width="20%" class="tabledata" >108.1</td></tr><tr><td width="30%" class="tabledata" >C1—C4—H4A</td><td width="20%" class="tabledata" >109.5</td><td width="30%" class="tabledata" >C2—O1—S2</td><td width="20%" class="tabledata" >116.6 (2)</td></tr><tr><td width="30%" class="tabledata" >O5—C4—H4B</td><td width="20%" class="tabledata" >109.5</td><td width="30%" class="tabledata" >C3—O2—S2</td><td width="20%" class="tabledata" >117.12 (19)</td></tr><tr><td width="30%" class="tabledata" >C1—C4—H4B</td><td width="20%" class="tabledata" >109.5</td><td width="30%" class="tabledata" >C5—O4—S1</td><td width="20%" class="tabledata" >115.8 (2)</td></tr><tr><td width="30%" class="tabledata" >H4A—C4—H4B</td><td width="20%" class="tabledata" >108.0</td><td width="30%" class="tabledata" >C4—O5—S1</td><td width="20%" class="tabledata" >115.05 (18)</td></tr><tr><td width="30%" class="tabledata" >O4—C5—C1</td><td width="20%" class="tabledata" >110.2 (2)</td><td width="30%" class="tabledata" >C7—O7—S3</td><td width="20%" class="tabledata" >114.5 (2)</td></tr><tr><td width="30%" class="tabledata" >O4—C5—H5A</td><td width="20%" class="tabledata" >109.6</td><td width="30%" class="tabledata" >C8—O8—S3</td><td width="20%" class="tabledata" >116.0 (2)</td></tr><tr><td width="30%" class="tabledata" >C1—C5—H5A</td><td width="20%" class="tabledata" >109.6</td><td width="30%" class="tabledata" >C9—O10—S4</td><td width="20%" class="tabledata" >116.69 (19)</td></tr><tr><td width="30%" class="tabledata" >O4—C5—H5B</td><td width="20%" class="tabledata" >109.6</td><td width="30%" class="tabledata" >C10—O11—S4</td><td width="20%" class="tabledata" >115.7 (2)</td></tr><tr><td width="30%" class="tabledata" >C1—C5—H5B</td><td width="20%" class="tabledata" >109.6</td><td width="30%" class="tabledata" >O6—S1—O4</td><td width="20%" class="tabledata" >107.55 (15)</td></tr><tr><td width="30%" class="tabledata" >H5A—C5—H5B</td><td width="20%" class="tabledata" >108.1</td><td width="30%" class="tabledata" >O6—S1—O5</td><td width="20%" class="tabledata" >106.90 (16)</td></tr><tr><td width="30%" class="tabledata" >C10—C6—C9</td><td width="20%" class="tabledata" >109.7 (3)</td><td width="30%" class="tabledata" >O4—S1—O5</td><td width="20%" class="tabledata" >98.48 (12)</td></tr><tr><td width="30%" class="tabledata" >C10—C6—C7</td><td width="20%" class="tabledata" >109.1 (3)</td><td width="30%" class="tabledata" >O3—S2—O1</td><td width="20%" class="tabledata" >107.47 (16)</td></tr><tr><td width="30%" class="tabledata" >C9—C6—C7</td><td width="20%" class="tabledata" >107.2 (3)</td><td width="30%" class="tabledata" >O3—S2—O2</td><td width="20%" class="tabledata" >107.21 (16)</td></tr><tr><td width="30%" class="tabledata" >C10—C6—C8</td><td width="20%" class="tabledata" >111.0 (3)</td><td width="30%" class="tabledata" >O1—S2—O2</td><td width="20%" class="tabledata" >98.65 (12)</td></tr><tr><td width="30%" class="tabledata" >C9—C6—C8</td><td width="20%" class="tabledata" >110.1 (2)</td><td width="30%" class="tabledata" >O9—S3—O8</td><td width="20%" class="tabledata" >107.12 (14)</td></tr><tr><td width="30%" class="tabledata" >C7—C6—C8</td><td width="20%" class="tabledata" >109.6 (3)</td><td width="30%" class="tabledata" >O9—S3—O7</td><td width="20%" class="tabledata" >106.59 (18)</td></tr><tr><td width="30%" class="tabledata" >O7—C7—C6</td><td width="20%" class="tabledata" >111.0 (3)</td><td width="30%" class="tabledata" >O8—S3—O7</td><td width="20%" class="tabledata" >97.95 (13)</td></tr><tr><td width="30%" class="tabledata" >O7—C7—H7A</td><td width="20%" class="tabledata" >109.4</td><td width="30%" class="tabledata" >O12—S4—O11</td><td width="20%" class="tabledata" >106.32 (16)</td></tr><tr><td width="30%" class="tabledata" >C6—C7—H7A</td><td width="20%" class="tabledata" >109.4</td><td width="30%" class="tabledata" >O12—S4—O10</td><td width="20%" class="tabledata" >106.55 (18)</td></tr><tr><td width="30%" class="tabledata" >O7—C7—H7B</td><td width="20%" class="tabledata" >109.4</td><td width="30%" class="tabledata" >O11—S4—O10</td><td width="20%" class="tabledata" >99.11 (12)</td></tr></table>
- </div>
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- <div class="tablewraphbondslong">
- <a name="hydrogen-bondgeometry1"></a> <span class="heading3">Hydrogen-bond geometry (Å, °)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="100%" summary="" class="tabledata">
- <colgroup span="5">
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- <tr><td width="40%" class="tabledata" ><i>D</i>—H···<i>A</i></td><td width="15%" class="tabledata" ><i>D</i>—H</td><td width="15%" class="tabledata" >H···<i>A</i></td><td width="15%" class="tabledata" ><i>D</i>···<i>A</i></td><td width="15%" class="tabledata" ><i>D</i>—H···<i>A</i></td></tr><tr><td width="40%" class="tabledata" >C2—H2A···O6<sup>i</sup></td><td width="15%" class="tabledata" >0.97</td><td width="15%" class="tabledata" >2.53</td><td width="15%" class="tabledata" >3.343 (4)</td><td width="15%" class="tabledata" >141</td></tr><tr><td width="40%" class="tabledata" >C10—H10A···O9<sup>i</sup></td><td width="15%" class="tabledata" >0.97</td><td width="15%" class="tabledata" >2.57</td><td width="15%" class="tabledata" >3.375 (4)</td><td width="15%" class="tabledata" >141</td></tr><tr><td width="40%" class="tabledata" >C3—H3B···O3<sup>ii</sup></td><td width="15%" class="tabledata" >0.97</td><td width="15%" class="tabledata" >2.71</td><td width="15%" class="tabledata" >3.610 (4)</td><td width="15%" class="tabledata" >155</td></tr><tr><td width="40%" class="tabledata" >C9—H9A···O2<sup>iii</sup></td><td width="15%" class="tabledata" >0.97</td><td width="15%" class="tabledata" >2.72</td><td width="15%" class="tabledata" >3.635 (4)</td><td width="15%" class="tabledata" >159</td></tr></table><table style="table-layout:fixed" width="100%" class="noborder"><tr><td class="tabledata" >Symmetry codes: (i) <i>x</i>−1, <i>y</i>, <i>z</i>; (ii) <i>x</i>+1, <i>y</i>, <i>z</i>; (iii) <i>x</i>−1/2, −<i>y</i>+3/2, <i>z</i>+1/2.</td></tr></table>
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- <!-- endtablewraphbondslongdiv --><!-- endcoord --><!-- endadp --><!-- startgeom --><!-- endgeom -->
- <div class="tablewraphbondsshort">
- <a name="hydrogen-bondgeometry1"></a> <span class="heading3"><span class="tablenum"><b>Table 1</b></span><br />Hydrogen-bond geometry (Å, °)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="100%" summary="" class="tabledata">
- <colgroup span="5">
- <col width="40%"></col>
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- <tr><td width="40%" class="tabledata" ><i>D</i>—H···<i>A</i></td><td width="15%" class="tabledata" ><i>D</i>—H</td><td width="15%" class="tabledata" >H···<i>A</i></td><td width="15%" class="tabledata" ><i>D</i>···<i>A</i></td><td width="15%" class="tabledata" ><i>D</i>—H···<i>A</i></td></tr><tr><td width="40%" class="tabledata" >C2—H2A···O6<sup>i</sup></td><td width="15%" class="tabledata" >0.97</td><td width="15%" class="tabledata" >2.53</td><td width="15%" class="tabledata" >3.343 (4)</td><td width="15%" class="tabledata" >141</td></tr><tr><td width="40%" class="tabledata" >C10—H10A···O9<sup>i</sup></td><td width="15%" class="tabledata" >0.97</td><td width="15%" class="tabledata" >2.57</td><td width="15%" class="tabledata" >3.375 (4)</td><td width="15%" class="tabledata" >141</td></tr><tr><td width="40%" class="tabledata" >C3—H3B···O3<sup>ii</sup></td><td width="15%" class="tabledata" >0.97</td><td width="15%" class="tabledata" >2.71</td><td width="15%" class="tabledata" >3.610 (4)</td><td width="15%" class="tabledata" >155</td></tr><tr><td width="40%" class="tabledata" >C9—H9A···O2<sup>iii</sup></td><td width="15%" class="tabledata" >0.97</td><td width="15%" class="tabledata" >2.72</td><td width="15%" class="tabledata" >3.635 (4)</td><td width="15%" class="tabledata" >159</td></tr></table><table style="table-layout:fixed" width="100%" class="noborder"><tr><td class="tabledata" >Symmetry codes: (i) <i>x</i>−1, <i>y</i>, <i>z</i>; (ii) <i>x</i>+1, <i>y</i>, <i>z</i>; (iii) <i>x</i>−1/2, −<i>y</i>+3/2, <i>z</i>+1/2.</td></tr></table>
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- </div>
- <!-- enddatablockdiv --><a name="extratables"></a>
- <div class="acknowledgements">
- <a name="acknowledgements"></a>
- <div class="heading2">
- Acknowledgements <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
- </div>
- <!-- endheading2div --><p>The authors gratefully acknowledge the Natural Science Foundation of China
- (grant No. 20767001), the International Collaborative Project of Guizhou
- Province, the Governor Foundation of Guizhou Province and the Natural Science
- Youth Foundation of Guizhou University (grant No. 2007–005) for financial
- support.</p>
- </div>
- <!-- endacknowledgementsdiv -->
- <div class="references">
- <a name="references"></a><a class="buttons" title="link to reference list" href="./at2669bdy.html#References">references</a>
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- <div class="publreferences">
- <a name="publreferences"></a>
- <div class="heading2">
- References <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
- </div>
- <!-- endheading2div --><p>Allen, F. H., Kennard, O., Watson, D. G., Brammer, L., Orpen, A. G. & Taylor, R. (1987). <i>J. Chem. Soc. Perkin Trans. 2</i>, pp. S1–19.<br /><br />Bruker (2002). <i>SMART</i> and <i>SAINT</i>. Bruker AXS Inc., Madison, Wisconsin, USA.<br /><br />Bruker (2005). <i>SADABS</i>. Bruker AXS Inc., Madison, Wisconsin, USA.<br /><br />Cremer, D. & Pople, J. A. (1975). <i>J. Am. Chem. Soc.</i> <b>97</b>, 1354–1358.<br /><br />Farrugia, L. J. (1997). <i>J. Appl. Cryst.</i> <b>30</b>, 565–?.<br /><br />Farrugia, L. J. (1999). <i>J. Appl. Cryst.</i> <b>32</b>, 837–838.<br /><br />Flack, H. D. (1983). <i>Acta Cryst.</i> A<b>39</b>, 876–881.<br /><br />Jermy, B. R. & Pandurangan, A. (2005). <i>Appl. Catal. A</i>, <b>295</b>, 185–192.<br /><br />Sheldrick, G. M. (2008). <i>Acta Cryst.</i> A<b>64</b>, 112–122.<br /><br /></p>
- </div>
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