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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="./bi2291.pdf" ><img src="../../../../../graphics/pdfborder.gif" alt="pdf version" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?bi2291sup1" ><img src="../../../../../graphics/cifborder.gif" alt="cif file" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?bi2291sup1&Qmime=cif" ><img src="../../../../../graphics/3dviewborder.gif" alt="3d view" align="top" border="0" /></a><a href="./bi2291Isup2.hkl" ><img src="../../../../../graphics/structurefactorsborder.gif" alt="structure factors" align="top" border="0" /></a><a href="./bi2291sup0.html" ><img src="../../../../../graphics/supplementarymaterialsborder.gif" alt="supplementary materials" align="top" border="0" /></a><a href="./bi2291checkcif.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=tricyclohexyl%20or%20(piperidine%20and%20dithiocarboxylato)%20or%20tin&from=bi2291" ><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="./bi2291contents.gif" alt="bi2291 scheme" /></p><div class="bibline"><p><i>Acta Cryst.</i> (2008). E<b>64</b>, m1035 [ <font size="2"><a title="Open URL link" href="http://dx.doi.org/10.1107/S1600536808021909">doi:10.1107/S1600536808021909</a></font> ]</p></div>
- <h3>Tricyclohexyl(piperidine-1-dithiocarboxylato-<img alt="[kappa]" border="0" src="/logos/entities/kappa_rmgif.gif" /><span class="it"><i>S</i></span>)tin(IV)</h3><h3><a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Hao,%20L.">L. Hao</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Mu,%20C.">C. Mu</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Kong,%20B.">B. Kong</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>In the title compound, [Sn(C<span class="inf"><sub>6</sub></span>H<span class="inf"><sub>11</sub></span>)<span class="inf"><sub>3</sub></span>(C<span class="inf"><sub>6</sub></span>H<span class="inf"><sub>10</sub></span>NS<span class="inf"><sub>2</sub></span>)], the Sn<span class="sup"><sup>IV</sup></span> atom is tetracoordinated by three C atoms from cyclohexyl groups and one S atom from a piperidinedithiocarboxylate anion. The coordination geometry is distorted tetrahedral, with Sn-C bond lengths in the range 2.133 (6)-2.188 (6) Å and with an Sn-S bond length of 2.4516 (19) Å. The nonbonded S atom of the piperidinedithiocarboxylate anion makes an Sn<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif" />S contact of 3.174 (3) Å.</p></div>
- <!-- endabstractdiv -->
- <div class="contentslist">
- <ul>
- <li class="comment"><a title="Comment" href="#comment">Comment</a></li>
- <li class="relatedliterature"><a title="Related literature" href="#relatedliterature">Related literature</a></li>
- <li class="experimental"><a title="Experimental" href="#experimental">Experimental</a></li>
- <li class="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">Tricyclohexyl(piperidine-1-dithiocarboxylato-<span style="font-family:Times">κ</span>S)tin(IV) </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>
- </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>Organotin esters of thiocarboxylic acids are widely used as biocides,
- fungicides and homogeneous catalysts in industry (Church & Halvorson,
- 1959;
- Chung <i>et al.</i>, 1971). Recently, pharmaceutical properties of
- organotin
- esters of carboxylic acids have been investigated for their anti-tumour
- activity (Okabe & Oya, 2000; Serre <i>et al.</i>, 2005).
- Studies on organotin
- compounds containing carboxylate ligands with additional donor atoms
- (<i>e.g.</i> N, O, or S) that are available for coordination to the Sn atom
- have revealed that new structural types may lead to different activities
- (Pocker & Fong, 1980; Scapin <i>et al.</i>, 1997).</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 related literature, see: Church & Halvorson (1959); Chung <i>et
- al.</i>
- (1971); Okabe & Oya (2000); Serre <i>et al.</i> (2005);
- Pocker & Fong (1980);
- Scapin <i>et al.</i> (1997).</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 mixture of tricyclohexyltin bromide (0.5 mmol) and piperidinothiocarboxylic
- acid (0.5 mmol) in 20 ml methanol solution was refluxed for one hour. The
- resulting filtrate was evaporated at room temperature for three days.
- Colourless crystals were obtained with a yield of 21%. Elemental analysis
- calculated: C 54.50, H 8.14, N 2.65%; found: C 54.44, H 8.12, N 2.58%.</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>All H atoms were placed in calculated positions with C—H = 0.97 or 0.98 Å
- and refined as riding with <i>U</i><sub>iso</sub>(H) = 1.2<i>U</i><sub>eq</sub>(C). The 1,2 and
- 1,3 C—C distances in all cyclohexane rings were restrained to be equivalent
- with an esd of 0.01 Å.</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>APEX2</i> (Bruker, 2004); cell refinement: <i>SAINT-Plus</i> (Bruker, 2001); data reduction: <i>SAINT-Plus</i> (Bruker, 2001); program(s) used to solve structure: <i>SHELXS97</i> (Sheldrick, 2008); program(s) used to refine structure: <i>SHELXL97</i> (Sheldrick, 2008); molecular graphics: <i>SHELXTL</i> (Sheldrick, 2008); software used to prepare material for publication: <i>SHELXTL</i> (Sheldrick, 2008).</p>
- </div>
- <!-- endcomputingdetailsdiv -->
- <div class="schemes">
- <a href="./bi2291scheme1.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="./bi2291fig1.html"><img width="100" src="./bi2291fig1thm.gif" alt="[Figure 1]" align="middle"/></a>
- </td><td class="nodecs" valign="middle" >
- <font size="2">Fig. 1. The molecular structure of the title compound, with 30% probability
- displacement ellipsoids for the non-H atoms.</font>
- </td></tr>
- </table>
- </div>
- </div>
- <!-- endfiguresdiv -->
- <div class="datablock1">
- <div class="heading2">
- <a name="chemicalname1"></a>Tricyclohexyl(piperidine-1-dithiocarboxylato-<span style="font-family:Times">κ</span>S)tin(IV) <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" >[Sn(C<sub>6</sub>H<sub>11</sub>)<sub>3</sub>(C<sub>6</sub>H<sub>10</sub>NS<sub>2</sub>)]</td><td width="50%" class="tabledata" ><i>F</i><sub>000</sub> = 1104</td></tr><tr><td width="50%" class="tabledata" ><i>M</i><i><sub>r</sub></i> = 528.40</td><td width="50%" class="tabledata" ><i>D</i><sub>x</sub> = 1.353 Mg m<span style="font-family:Times"><sup>−</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >Monoclinic, <i>P</i>2<sub>1</sub>/<i>c</i></td><td width="50%" class="tabledata" >Mo <i>K</i><span style="font-family:Times">α</span> radiation <br /><span style="font-family:Times">λ</span> = 0.71073 Å</td></tr><tr><td width="50%" class="tabledata" >Hall symbol: -P 2ybc</td><td width="50%" class="tabledata" >Cell parameters from 4846 reflections</td></tr><tr><td width="50%" class="tabledata" ><i>a</i> = 17.227 (8) Å</td><td width="50%" class="tabledata" ><span style="font-family:Times">θ</span> = 1.3–25.9º</td></tr><tr><td width="50%" class="tabledata" ><i>b</i> = 7.676 (4) Å</td><td width="50%" class="tabledata" >µ = 1.16 mm<span style="font-family:Times"><sup>−</sup></span><sup>1</sup></td></tr><tr><td width="50%" class="tabledata" ><i>c</i> = 20.827 (10) Å</td><td width="50%" class="tabledata" ><i>T</i> = 295 (2) K</td></tr><tr><td width="50%" class="tabledata" ><span style="font-family:Times">β</span> = 109.598 (8)º</td><td width="50%" class="tabledata" >Block, colorless</td></tr><tr><td width="50%" class="tabledata" ><i>V</i> = 2594 (2) Å<sup>3</sup></td><td width="50%" class="tabledata" >0.26 × 0.20 × 0.12 mm</td></tr><tr><td width="50%" class="tabledata" ><i>Z</i> = 4</td><td width="50%" class="tabledata" ></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 APEXII CCD <br />diffractometer</td><td width="50%" class="tabledata" >4846 independent reflections</td></tr><tr><td width="50%" class="tabledata" >Radiation source: fine-focus sealed tube</td><td width="50%" class="tabledata" >3085 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> = 0.081</td></tr><tr><td width="50%" class="tabledata" ><i>T</i> = 295(2) K</td><td width="50%" class="tabledata" ><span style="font-family:Times">θ</span><sub>max</sub> = 25.7º</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> = 1.3º</td></tr><tr><td width="50%" class="tabledata" >Absorption correction: multi-scan<br />(SADABS; Bruker, 2001)</td><td width="50%" class="tabledata" ><i>h</i> = <span style="font-family:Times">−</span>21→21</td></tr><tr><td width="50%" class="tabledata" ><i>T</i><sub>min</sub> = 0.753, <i>T</i><sub>max</sub> = 0.874</td><td width="50%" class="tabledata" ><i>k</i> = <span style="font-family:Times">−</span>9→9</td></tr><tr><td width="50%" class="tabledata" >22395 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" >Secondary atom site location: difference Fourier map</td></tr><tr><td width="50%" class="tabledata" >Least-squares matrix: full</td><td width="50%" class="tabledata" >Hydrogen site location: inferred from neighbouring sites</td></tr><tr><td width="50%" class="tabledata" ><i>R</i>[<i>F</i><sup>2</sup> > 2<span style="font-family:Times">σ</span>(<i>F</i><sup>2</sup>)] = 0.053</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>) = 0.141</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>) + (0.0663<i>P</i>)<sup>2</sup>] <br />where <i>P</i> = (<i>F</i><sub>o</sub><sup>2</sup> + 2<i>F</i><sub>c</sub><sup>2</sup>)/3</td></tr><tr><td width="50%" class="tabledata" ><i>S</i> = 1.04</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" >4846 reflections</td><td width="50%" class="tabledata" >Δ<span style="font-family:Times">ρ</span><sub>max</sub> = 0.76 e Å<span style="font-family:Times"><sup>−</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >253 parameters</td><td width="50%" class="tabledata" >Δ<span style="font-family:Times">ρ</span><sub>min</sub> = <span style="font-family:Times">−</span>0.66 e Å<span style="font-family:Times"><sup>−</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >36 restraints</td><td width="50%" class="tabledata" >Extinction correction: none</td></tr><tr><td width="50%" class="tabledata" >Primary atom site location: structure-invariant direct methods</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" >[Sn(C<sub>6</sub>H<sub>11</sub>)<sub>3</sub>(C<sub>6</sub>H<sub>10</sub>NS<sub>2</sub>)]</td><td width="50%" class="tabledata" ><i>V</i> = 2594 (2) Å<sup>3</sup></td></tr><tr><td width="50%" class="tabledata" ><i>M</i><i><sub>r</sub></i> = 528.40</td><td width="50%" class="tabledata" ><i>Z</i> = 4</td></tr><tr><td width="50%" class="tabledata" >Monoclinic, <i>P</i>2<sub>1</sub>/<i>c</i></td><td width="50%" class="tabledata" >Mo <i>K</i><span style="font-family:Times">α</span></td></tr><tr><td width="50%" class="tabledata" ><i>a</i> = 17.227 (8) Å</td><td width="50%" class="tabledata" >µ = 1.16 mm<span style="font-family:Times"><sup>−</sup></span><sup>1</sup></td></tr><tr><td width="50%" class="tabledata" ><i>b</i> = 7.676 (4) Å</td><td width="50%" class="tabledata" ><i>T</i> = 295 (2) K</td></tr><tr><td width="50%" class="tabledata" ><i>c</i> = 20.827 (10) Å</td><td width="50%" class="tabledata" >0.26 × 0.20 × 0.12 mm</td></tr><tr><td width="50%" class="tabledata" ><span style="font-family:Times">β</span> = 109.598 (8)º</td><td width="50%" class="tabledata" ></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 APEXII CCD <br />diffractometer</td><td width="50%" class="tabledata" >4846 independent reflections</td></tr><tr><td width="50%" class="tabledata" >Absorption correction: multi-scan<br />(SADABS; Bruker, 2001)</td><td width="50%" class="tabledata" >3085 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> = 0.753, <i>T</i><sub>max</sub> = 0.874</td><td width="50%" class="tabledata" ><i>R</i><sub>int</sub> = 0.081</td></tr><tr><td width="50%" class="tabledata" >22395 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>)] = 0.053</td><td width="50%" class="tabledata" >36 restraints</td></tr><tr><td width="50%" class="tabledata" ><i>wR</i>(<i>F</i><sup>2</sup>) = 0.141</td><td width="50%" class="tabledata" >H-atom parameters constrained</td></tr><tr><td width="50%" class="tabledata" ><i>S</i> = 1.04</td><td width="50%" class="tabledata" >Δ<span style="font-family:Times">ρ</span><sub>max</sub> = 0.76 e Å<span style="font-family:Times"><sup>−</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >4846 reflections</td><td width="50%" class="tabledata" >Δ<span style="font-family:Times">ρ</span><sub>min</sub> = <span style="font-family:Times">−</span>0.66 e Å<span style="font-family:Times"><sup>−</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >253 parameters</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 esds (except the esd in the dihedral angle between two l.s. planes)
- are estimated using the full covariance matrix. The cell esds are taken
- into account individually in the estimation of esds in distances, angles
- and torsion angles; correlations between esds in cell parameters are only
- used when they are defined by crystal symmetry. An approximate (isotropic)
- treatment of cell esds is used for estimating esds 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" >Sn1</td><td class="tabledata" >0.21447 (3)</td><td class="tabledata" >0.20684 (5)</td><td class="tabledata" >0.93872 (2)</td><td class="tabledata" >0.05978 (19)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >S1</td><td class="tabledata" >0.29048 (10)</td><td class="tabledata" >0.4803 (2)</td><td class="tabledata" >0.97369 (9)</td><td class="tabledata" >0.0736 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >S2</td><td class="tabledata" >0.40599 (12)</td><td class="tabledata" >0.1842 (2)</td><td class="tabledata" >1.02151 (12)</td><td class="tabledata" >0.0911 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >N1</td><td class="tabledata" >0.4422 (3)</td><td class="tabledata" >0.5166 (7)</td><td class="tabledata" >1.0553 (3)</td><td class="tabledata" >0.0670 (13)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C1</td><td class="tabledata" >0.2069 (3)</td><td class="tabledata" >0.0560 (7)</td><td class="tabledata" >1.0235 (3)</td><td class="tabledata" >0.0602 (15)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H1A</td><td class="tabledata" >0.2511</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0307</td><td class="tabledata" >1.0336</td><td class="tabledata" >0.072*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C2</td><td class="tabledata" >0.1285 (4)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0421 (8)</td><td class="tabledata" >1.0036 (3)</td><td class="tabledata" >0.082 (2)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H2A</td><td class="tabledata" >0.1246</td><td class="tabledata" ><span style="font-family:Times">−</span>0.1152</td><td class="tabledata" >0.9646</td><td class="tabledata" >0.098*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H2B</td><td class="tabledata" >0.0828</td><td class="tabledata" >0.0393</td><td class="tabledata" >0.9900</td><td class="tabledata" >0.098*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C3</td><td class="tabledata" >0.1217 (5)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.1548 (9)</td><td class="tabledata" >1.0610 (4)</td><td class="tabledata" >0.102 (3)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H3A</td><td class="tabledata" >0.0680</td><td class="tabledata" ><span style="font-family:Times">−</span>0.2103</td><td class="tabledata" >1.0470</td><td class="tabledata" >0.122*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H3B</td><td class="tabledata" >0.1632</td><td class="tabledata" ><span style="font-family:Times">−</span>0.2456</td><td class="tabledata" >1.0709</td><td class="tabledata" >0.122*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C4</td><td class="tabledata" >0.1330 (5)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0499 (10)</td><td class="tabledata" >1.1237 (4)</td><td class="tabledata" >0.104 (3)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H4A</td><td class="tabledata" >0.0876</td><td class="tabledata" >0.0315</td><td class="tabledata" >1.1153</td><td class="tabledata" >0.125*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H4B</td><td class="tabledata" >0.1322</td><td class="tabledata" ><span style="font-family:Times">−</span>0.1267</td><td class="tabledata" >1.1604</td><td class="tabledata" >0.125*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C5</td><td class="tabledata" >0.2108 (5)</td><td class="tabledata" >0.0466 (10)</td><td class="tabledata" >1.1443 (3)</td><td class="tabledata" >0.101 (2)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H5A</td><td class="tabledata" >0.2562</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0355</td><td class="tabledata" >1.1591</td><td class="tabledata" >0.121*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H5B</td><td class="tabledata" >0.2136</td><td class="tabledata" >0.1204</td><td class="tabledata" >1.1829</td><td class="tabledata" >0.121*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C6</td><td class="tabledata" >0.2207 (4)</td><td class="tabledata" >0.1582 (8)</td><td class="tabledata" >1.0879 (3)</td><td class="tabledata" >0.0805 (19)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H6A</td><td class="tabledata" >0.1816</td><td class="tabledata" >0.2537</td><td class="tabledata" >1.0788</td><td class="tabledata" >0.097*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H6B</td><td class="tabledata" >0.2757</td><td class="tabledata" >0.2074</td><td class="tabledata" >1.1025</td><td class="tabledata" >0.097*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C7</td><td class="tabledata" >0.2408 (6)</td><td class="tabledata" >0.0636 (8)</td><td class="tabledata" >0.8607 (4)</td><td class="tabledata" >0.109 (3)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H7A</td><td class="tabledata" >0.1857</td><td class="tabledata" >0.0637</td><td class="tabledata" >0.8261</td><td class="tabledata" >0.131*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C8</td><td class="tabledata" >0.2528 (7)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.1148 (9)</td><td class="tabledata" >0.8691 (5)</td><td class="tabledata" >0.161 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H8A</td><td class="tabledata" >0.2072</td><td class="tabledata" ><span style="font-family:Times">−</span>0.1634</td><td class="tabledata" >0.8806</td><td class="tabledata" >0.193*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H8B</td><td class="tabledata" >0.3025</td><td class="tabledata" ><span style="font-family:Times">−</span>0.1345</td><td class="tabledata" >0.9077</td><td class="tabledata" >0.193*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C9</td><td class="tabledata" >0.2603 (7)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.2145 (9)</td><td class="tabledata" >0.8092 (5)</td><td class="tabledata" >0.125 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H9A</td><td class="tabledata" >0.2824</td><td class="tabledata" ><span style="font-family:Times">−</span>0.3296</td><td class="tabledata" >0.8239</td><td class="tabledata" >0.150*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H9B</td><td class="tabledata" >0.2062</td><td class="tabledata" ><span style="font-family:Times">−</span>0.2284</td><td class="tabledata" >0.7751</td><td class="tabledata" >0.150*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C10</td><td class="tabledata" >0.3153 (7)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.1220 (10)</td><td class="tabledata" >0.7786 (5)</td><td class="tabledata" >0.153 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H10A</td><td class="tabledata" >0.3715</td><td class="tabledata" ><span style="font-family:Times">−</span>0.1293</td><td class="tabledata" >0.8098</td><td class="tabledata" >0.184*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H10B</td><td class="tabledata" >0.3131</td><td class="tabledata" ><span style="font-family:Times">−</span>0.1813</td><td class="tabledata" >0.7369</td><td class="tabledata" >0.184*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C11</td><td class="tabledata" >0.2952 (7)</td><td class="tabledata" >0.0542 (11)</td><td class="tabledata" >0.7636 (4)</td><td class="tabledata" >0.146 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H11A</td><td class="tabledata" >0.2438</td><td class="tabledata" >0.0607</td><td class="tabledata" >0.7257</td><td class="tabledata" >0.175*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H11B</td><td class="tabledata" >0.3376</td><td class="tabledata" >0.1075</td><td class="tabledata" >0.7490</td><td class="tabledata" >0.175*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C12</td><td class="tabledata" >0.2866 (4)</td><td class="tabledata" >0.1581 (8)</td><td class="tabledata" >0.8223 (3)</td><td class="tabledata" >0.083 (2)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H12A</td><td class="tabledata" >0.3410</td><td class="tabledata" >0.1873</td><td class="tabledata" >0.8533</td><td class="tabledata" >0.099*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H12B</td><td class="tabledata" >0.2581</td><td class="tabledata" >0.2662</td><td class="tabledata" >0.8049</td><td class="tabledata" >0.099*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C13</td><td class="tabledata" >0.0980 (4)</td><td class="tabledata" >0.3417 (7)</td><td class="tabledata" >0.8883 (3)</td><td class="tabledata" >0.0646 (16)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H13A</td><td class="tabledata" >0.0558</td><td class="tabledata" >0.2509</td><td class="tabledata" >0.8735</td><td class="tabledata" >0.078*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C14</td><td class="tabledata" >0.0716 (4)</td><td class="tabledata" >0.4589 (8)</td><td class="tabledata" >0.9331 (3)</td><td class="tabledata" >0.0723 (18)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H14A</td><td class="tabledata" >0.1141</td><td class="tabledata" >0.5457</td><td class="tabledata" >0.9522</td><td class="tabledata" >0.087*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H14B</td><td class="tabledata" >0.0654</td><td class="tabledata" >0.3919</td><td class="tabledata" >0.9706</td><td class="tabledata" >0.087*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C15</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0088 (4)</td><td class="tabledata" >0.5499 (9)</td><td class="tabledata" >0.8960 (3)</td><td class="tabledata" >0.089 (2)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H15A</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0529</td><td class="tabledata" >0.4647</td><td class="tabledata" >0.8829</td><td class="tabledata" >0.106*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H15B</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0208</td><td class="tabledata" >0.6330</td><td class="tabledata" >0.9265</td><td class="tabledata" >0.106*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C16</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0060 (4)</td><td class="tabledata" >0.6428 (8)</td><td class="tabledata" >0.8339 (3)</td><td class="tabledata" >0.084 (2)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H16A</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0597</td><td class="tabledata" >0.6927</td><td class="tabledata" >0.8100</td><td class="tabledata" >0.101*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H16B</td><td class="tabledata" >0.0335</td><td class="tabledata" >0.7374</td><td class="tabledata" >0.8473</td><td class="tabledata" >0.101*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C17</td><td class="tabledata" >0.0175 (4)</td><td class="tabledata" >0.5240 (9)</td><td class="tabledata" >0.7877 (3)</td><td class="tabledata" >0.090 (2)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H17A</td><td class="tabledata" >0.0230</td><td class="tabledata" >0.5897</td><td class="tabledata" >0.7497</td><td class="tabledata" >0.108*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H17B</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0254</td><td class="tabledata" >0.4377</td><td class="tabledata" >0.7697</td><td class="tabledata" >0.108*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C18</td><td class="tabledata" >0.0983 (4)</td><td class="tabledata" >0.4331 (8)</td><td class="tabledata" >0.8250 (3)</td><td class="tabledata" >0.0762 (18)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H18A</td><td class="tabledata" >0.1097</td><td class="tabledata" >0.3489</td><td class="tabledata" >0.7946</td><td class="tabledata" >0.091*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H18B</td><td class="tabledata" >0.1423</td><td class="tabledata" >0.5185</td><td class="tabledata" >0.8370</td><td class="tabledata" >0.091*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C19</td><td class="tabledata" >0.3871 (4)</td><td class="tabledata" >0.3993 (8)</td><td class="tabledata" >1.0215 (3)</td><td class="tabledata" >0.0638 (15)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C20</td><td class="tabledata" >0.4243 (4)</td><td class="tabledata" >0.6994 (8)</td><td class="tabledata" >1.0636 (4)</td><td class="tabledata" >0.079 (2)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H20A</td><td class="tabledata" >0.3724</td><td class="tabledata" >0.7314</td><td class="tabledata" >1.0293</td><td class="tabledata" >0.095*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H20B</td><td class="tabledata" >0.4673</td><td class="tabledata" >0.7721</td><td class="tabledata" >1.0573</td><td class="tabledata" >0.095*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C21</td><td class="tabledata" >0.4195 (6)</td><td class="tabledata" >0.7289 (11)</td><td class="tabledata" >1.1325 (5)</td><td class="tabledata" >0.112 (3)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H21A</td><td class="tabledata" >0.3723</td><td class="tabledata" >0.6671</td><td class="tabledata" >1.1368</td><td class="tabledata" >0.135*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H21B</td><td class="tabledata" >0.4120</td><td class="tabledata" >0.8522</td><td class="tabledata" >1.1389</td><td class="tabledata" >0.135*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C22</td><td class="tabledata" >0.4978 (6)</td><td class="tabledata" >0.6655 (15)</td><td class="tabledata" >1.1871 (5)</td><td class="tabledata" >0.132 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H22A</td><td class="tabledata" >0.5428</td><td class="tabledata" >0.7433</td><td class="tabledata" >1.1887</td><td class="tabledata" >0.158*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H22B</td><td class="tabledata" >0.4901</td><td class="tabledata" >0.6700</td><td class="tabledata" >1.2311</td><td class="tabledata" >0.158*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C23</td><td class="tabledata" >0.5204 (5)</td><td class="tabledata" >0.4844 (13)</td><td class="tabledata" >1.1745 (4)</td><td class="tabledata" >0.112 (3)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H23A</td><td class="tabledata" >0.4805</td><td class="tabledata" >0.4035</td><td class="tabledata" >1.1812</td><td class="tabledata" >0.135*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H23B</td><td class="tabledata" >0.5740</td><td class="tabledata" >0.4559</td><td class="tabledata" >1.2071</td><td class="tabledata" >0.135*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C24</td><td class="tabledata" >0.5228 (4)</td><td class="tabledata" >0.4648 (10)</td><td class="tabledata" >1.1035 (3)</td><td class="tabledata" >0.082 (2)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H24A</td><td class="tabledata" >0.5658</td><td class="tabledata" >0.5379</td><td class="tabledata" >1.0975</td><td class="tabledata" >0.098*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H24B</td><td class="tabledata" >0.5345</td><td class="tabledata" >0.3447</td><td class="tabledata" >1.0954</td><td class="tabledata" >0.098*</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" >Sn1</td><td class="tabledata" >0.0764 (3)</td><td class="tabledata" >0.0486 (3)</td><td class="tabledata" >0.0632 (3)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0086 (2)</td><td class="tabledata" >0.0351 (2)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0032 (2)</td></tr><tr><td class="tabledata" >S1</td><td class="tabledata" >0.0691 (10)</td><td class="tabledata" >0.0512 (9)</td><td class="tabledata" >0.0971 (13)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0085 (8)</td><td class="tabledata" >0.0233 (9)</td><td class="tabledata" >0.0023 (9)</td></tr><tr><td class="tabledata" >S2</td><td class="tabledata" >0.0931 (13)</td><td class="tabledata" >0.0608 (11)</td><td class="tabledata" >0.1322 (18)</td><td class="tabledata" >0.0064 (9)</td><td class="tabledata" >0.0547 (13)</td><td class="tabledata" >0.0058 (11)</td></tr><tr><td class="tabledata" >N1</td><td class="tabledata" >0.063 (3)</td><td class="tabledata" >0.067 (3)</td><td class="tabledata" >0.075 (4)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.007 (3)</td><td class="tabledata" >0.029 (3)</td><td class="tabledata" >0.002 (3)</td></tr><tr><td class="tabledata" >C1</td><td class="tabledata" >0.070 (4)</td><td class="tabledata" >0.049 (3)</td><td class="tabledata" >0.069 (4)</td><td class="tabledata" >0.004 (3)</td><td class="tabledata" >0.034 (3)</td><td class="tabledata" >0.008 (3)</td></tr><tr><td class="tabledata" >C2</td><td class="tabledata" >0.092 (5)</td><td class="tabledata" >0.077 (5)</td><td class="tabledata" >0.078 (5)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.027 (4)</td><td class="tabledata" >0.030 (4)</td><td class="tabledata" >0.005 (4)</td></tr><tr><td class="tabledata" >C3</td><td class="tabledata" >0.122 (6)</td><td class="tabledata" >0.087 (5)</td><td class="tabledata" >0.112 (7)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.029 (5)</td><td class="tabledata" >0.060 (5)</td><td class="tabledata" >0.010 (5)</td></tr><tr><td class="tabledata" >C4</td><td class="tabledata" >0.135 (7)</td><td class="tabledata" >0.109 (6)</td><td class="tabledata" >0.089 (6)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.007 (6)</td><td class="tabledata" >0.065 (5)</td><td class="tabledata" >0.015 (5)</td></tr><tr><td class="tabledata" >C5</td><td class="tabledata" >0.137 (7)</td><td class="tabledata" >0.102 (6)</td><td class="tabledata" >0.066 (5)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.016 (5)</td><td class="tabledata" >0.039 (5)</td><td class="tabledata" >0.000 (4)</td></tr><tr><td class="tabledata" >C6</td><td class="tabledata" >0.102 (5)</td><td class="tabledata" >0.073 (4)</td><td class="tabledata" >0.070 (4)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.018 (4)</td><td class="tabledata" >0.034 (4)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.007 (4)</td></tr><tr><td class="tabledata" >C7</td><td class="tabledata" >0.193 (9)</td><td class="tabledata" >0.063 (4)</td><td class="tabledata" >0.121 (7)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.025 (5)</td><td class="tabledata" >0.119 (7)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.027 (4)</td></tr><tr><td class="tabledata" >C8</td><td class="tabledata" >0.311 (15)</td><td class="tabledata" >0.068 (5)</td><td class="tabledata" >0.196 (11)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.029 (7)</td><td class="tabledata" >0.206 (11)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.026 (6)</td></tr><tr><td class="tabledata" >C9</td><td class="tabledata" >0.203 (10)</td><td class="tabledata" >0.075 (5)</td><td class="tabledata" >0.147 (9)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.026 (6)</td><td class="tabledata" >0.123 (8)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.029 (5)</td></tr><tr><td class="tabledata" >C10</td><td class="tabledata" >0.274 (13)</td><td class="tabledata" >0.083 (6)</td><td class="tabledata" >0.185 (10)</td><td class="tabledata" >0.034 (8)</td><td class="tabledata" >0.187 (11)</td><td class="tabledata" >0.022 (7)</td></tr><tr><td class="tabledata" >C11</td><td class="tabledata" >0.242 (12)</td><td class="tabledata" >0.128 (8)</td><td class="tabledata" >0.126 (8)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.010 (8)</td><td class="tabledata" >0.138 (9)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.002 (7)</td></tr><tr><td class="tabledata" >C12</td><td class="tabledata" >0.112 (6)</td><td class="tabledata" >0.064 (4)</td><td class="tabledata" >0.090 (5)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.017 (4)</td><td class="tabledata" >0.059 (5)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.008 (4)</td></tr><tr><td class="tabledata" >C13</td><td class="tabledata" >0.072 (4)</td><td class="tabledata" >0.059 (4)</td><td class="tabledata" >0.062 (4)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.015 (3)</td><td class="tabledata" >0.021 (3)</td><td class="tabledata" >0.000 (3)</td></tr><tr><td class="tabledata" >C14</td><td class="tabledata" >0.076 (4)</td><td class="tabledata" >0.083 (5)</td><td class="tabledata" >0.067 (4)</td><td class="tabledata" >0.007 (4)</td><td class="tabledata" >0.036 (4)</td><td class="tabledata" >0.017 (4)</td></tr><tr><td class="tabledata" >C15</td><td class="tabledata" >0.089 (5)</td><td class="tabledata" >0.104 (6)</td><td class="tabledata" >0.084 (5)</td><td class="tabledata" >0.010 (4)</td><td class="tabledata" >0.044 (4)</td><td class="tabledata" >0.017 (4)</td></tr><tr><td class="tabledata" >C16</td><td class="tabledata" >0.105 (5)</td><td class="tabledata" >0.069 (4)</td><td class="tabledata" >0.080 (5)</td><td class="tabledata" >0.008 (4)</td><td class="tabledata" >0.035 (4)</td><td class="tabledata" >0.013 (4)</td></tr><tr><td class="tabledata" >C17</td><td class="tabledata" >0.111 (6)</td><td class="tabledata" >0.084 (5)</td><td class="tabledata" >0.066 (5)</td><td class="tabledata" >0.005 (4)</td><td class="tabledata" >0.019 (4)</td><td class="tabledata" >0.007 (4)</td></tr><tr><td class="tabledata" >C18</td><td class="tabledata" >0.098 (5)</td><td class="tabledata" >0.074 (4)</td><td class="tabledata" >0.063 (4)</td><td class="tabledata" >0.000 (4)</td><td class="tabledata" >0.035 (4)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.002 (3)</td></tr><tr><td class="tabledata" >C19</td><td class="tabledata" >0.063 (4)</td><td class="tabledata" >0.069 (4)</td><td class="tabledata" >0.068 (4)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.008 (3)</td><td class="tabledata" >0.034 (3)</td><td class="tabledata" >0.002 (3)</td></tr><tr><td class="tabledata" >C20</td><td class="tabledata" >0.078 (4)</td><td class="tabledata" >0.068 (4)</td><td class="tabledata" >0.099 (6)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.015 (4)</td><td class="tabledata" >0.038 (4)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.004 (4)</td></tr><tr><td class="tabledata" >C21</td><td class="tabledata" >0.102 (7)</td><td class="tabledata" >0.117 (7)</td><td class="tabledata" >0.135 (8)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.005 (5)</td><td class="tabledata" >0.062 (6)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.034 (6)</td></tr><tr><td class="tabledata" >C22</td><td class="tabledata" >0.116 (8)</td><td class="tabledata" >0.190 (11)</td><td class="tabledata" >0.099 (7)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.008 (8)</td><td class="tabledata" >0.048 (6)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.039 (7)</td></tr><tr><td class="tabledata" >C23</td><td class="tabledata" >0.093 (6)</td><td class="tabledata" >0.162 (9)</td><td class="tabledata" >0.085 (6)</td><td class="tabledata" >0.015 (6)</td><td class="tabledata" >0.034 (5)</td><td class="tabledata" >0.025 (6)</td></tr><tr><td class="tabledata" >C24</td><td class="tabledata" >0.060 (4)</td><td class="tabledata" >0.105 (6)</td><td class="tabledata" >0.082 (5)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.002 (4)</td><td class="tabledata" >0.026 (4)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.002 (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>
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- <tr><td width="30%" class="tabledata" >Sn1—C7</td><td width="20%" class="tabledata" >2.133 (6)</td><td width="30%" class="tabledata" >C10—H10B</td><td width="20%" class="tabledata" >0.970</td></tr><tr><td width="30%" class="tabledata" >Sn1—C1</td><td width="20%" class="tabledata" >2.151 (5)</td><td width="30%" class="tabledata" >C11—C12</td><td width="20%" class="tabledata" >1.509 (7)</td></tr><tr><td width="30%" class="tabledata" >Sn1—C13</td><td width="20%" class="tabledata" >2.188 (6)</td><td width="30%" class="tabledata" >C11—H11A</td><td width="20%" class="tabledata" >0.970</td></tr><tr><td width="30%" class="tabledata" >Sn1—S1</td><td width="20%" class="tabledata" >2.4516 (19)</td><td width="30%" class="tabledata" >C11—H11B</td><td width="20%" class="tabledata" >0.970</td></tr><tr><td width="30%" class="tabledata" >Sn1—S2</td><td width="20%" class="tabledata" >3.174 (3)</td><td width="30%" class="tabledata" >C12—H12A</td><td width="20%" class="tabledata" >0.970</td></tr><tr><td width="30%" class="tabledata" >S1—C19</td><td width="20%" class="tabledata" >1.742 (6)</td><td width="30%" class="tabledata" >C12—H12B</td><td width="20%" class="tabledata" >0.970</td></tr><tr><td width="30%" class="tabledata" >S2—C19</td><td width="20%" class="tabledata" >1.683 (7)</td><td width="30%" class="tabledata" >C13—C14</td><td width="20%" class="tabledata" >1.475 (6)</td></tr><tr><td width="30%" class="tabledata" >N1—C19</td><td width="20%" class="tabledata" >1.327 (7)</td><td width="30%" class="tabledata" >C13—C18</td><td width="20%" class="tabledata" >1.493 (6)</td></tr><tr><td width="30%" class="tabledata" >N1—C20</td><td width="20%" class="tabledata" >1.459 (8)</td><td width="30%" class="tabledata" >C13—H13A</td><td width="20%" class="tabledata" >0.980</td></tr><tr><td width="30%" class="tabledata" >N1—C24</td><td width="20%" class="tabledata" >1.469 (8)</td><td width="30%" class="tabledata" >C14—C15</td><td width="20%" class="tabledata" >1.512 (7)</td></tr><tr><td width="30%" class="tabledata" >C1—C2</td><td width="20%" class="tabledata" >1.480 (7)</td><td width="30%" class="tabledata" >C14—H14A</td><td width="20%" class="tabledata" >0.970</td></tr><tr><td width="30%" class="tabledata" >C1—C6</td><td width="20%" class="tabledata" >1.502 (7)</td><td width="30%" class="tabledata" >C14—H14B</td><td width="20%" class="tabledata" >0.970</td></tr><tr><td width="30%" class="tabledata" >C1—H1A</td><td width="20%" class="tabledata" >0.980</td><td width="30%" class="tabledata" >C15—C16</td><td width="20%" class="tabledata" >1.492 (7)</td></tr><tr><td width="30%" class="tabledata" >C2—C3</td><td width="20%" class="tabledata" >1.512 (7)</td><td width="30%" class="tabledata" >C15—H15A</td><td width="20%" class="tabledata" >0.970</td></tr><tr><td width="30%" class="tabledata" >C2—H2A</td><td width="20%" class="tabledata" >0.970</td><td width="30%" class="tabledata" >C15—H15B</td><td width="20%" class="tabledata" >0.970</td></tr><tr><td width="30%" class="tabledata" >C2—H2B</td><td width="20%" class="tabledata" >0.970</td><td width="30%" class="tabledata" >C16—C17</td><td width="20%" class="tabledata" >1.477 (7)</td></tr><tr><td width="30%" class="tabledata" >C3—C4</td><td width="20%" class="tabledata" >1.490 (8)</td><td width="30%" class="tabledata" >C16—H16A</td><td width="20%" class="tabledata" >0.970</td></tr><tr><td width="30%" class="tabledata" >C3—H3A</td><td width="20%" class="tabledata" >0.970</td><td width="30%" class="tabledata" >C16—H16B</td><td width="20%" class="tabledata" >0.970</td></tr><tr><td width="30%" class="tabledata" >C3—H3B</td><td width="20%" class="tabledata" >0.970</td><td width="30%" class="tabledata" >C17—C18</td><td width="20%" class="tabledata" >1.517 (7)</td></tr><tr><td width="30%" class="tabledata" >C4—C5</td><td width="20%" class="tabledata" >1.463 (7)</td><td width="30%" class="tabledata" >C17—H17A</td><td width="20%" class="tabledata" >0.970</td></tr><tr><td width="30%" class="tabledata" >C4—H4A</td><td width="20%" class="tabledata" >0.970</td><td width="30%" class="tabledata" >C17—H17B</td><td width="20%" class="tabledata" >0.970</td></tr><tr><td width="30%" class="tabledata" >C4—H4B</td><td width="20%" class="tabledata" >0.970</td><td width="30%" class="tabledata" >C18—H18A</td><td width="20%" class="tabledata" >0.970</td></tr><tr><td width="30%" class="tabledata" >C5—C6</td><td width="20%" class="tabledata" >1.510 (7)</td><td width="30%" class="tabledata" >C18—H18B</td><td width="20%" class="tabledata" >0.970</td></tr><tr><td width="30%" class="tabledata" >C5—H5A</td><td width="20%" class="tabledata" >0.970</td><td width="30%" class="tabledata" >C20—C21</td><td width="20%" class="tabledata" >1.484 (11)</td></tr><tr><td width="30%" class="tabledata" >C5—H5B</td><td width="20%" class="tabledata" >0.970</td><td width="30%" class="tabledata" >C20—H20A</td><td width="20%" class="tabledata" >0.970</td></tr><tr><td width="30%" class="tabledata" >C6—H6A</td><td width="20%" class="tabledata" >0.970</td><td width="30%" class="tabledata" >C20—H20B</td><td width="20%" class="tabledata" >0.970</td></tr><tr><td width="30%" class="tabledata" >C6—H6B</td><td width="20%" class="tabledata" >0.970</td><td width="30%" class="tabledata" >C21—C22</td><td width="20%" class="tabledata" >1.523 (12)</td></tr><tr><td width="30%" class="tabledata" >C7—C8</td><td width="20%" class="tabledata" >1.387 (7)</td><td width="30%" class="tabledata" >C21—H21A</td><td width="20%" class="tabledata" >0.970</td></tr><tr><td width="30%" class="tabledata" >C7—C12</td><td width="20%" class="tabledata" >1.487 (6)</td><td width="30%" class="tabledata" >C21—H21B</td><td width="20%" class="tabledata" >0.970</td></tr><tr><td width="30%" class="tabledata" >C7—H7A</td><td width="20%" class="tabledata" >0.980</td><td width="30%" class="tabledata" >C22—C23</td><td width="20%" class="tabledata" >1.490 (11)</td></tr><tr><td width="30%" class="tabledata" >C8—C9</td><td width="20%" class="tabledata" >1.506 (8)</td><td width="30%" class="tabledata" >C22—H22A</td><td width="20%" class="tabledata" >0.970</td></tr><tr><td width="30%" class="tabledata" >C8—H8A</td><td width="20%" class="tabledata" >0.970</td><td width="30%" class="tabledata" >C22—H22B</td><td width="20%" class="tabledata" >0.970</td></tr><tr><td width="30%" class="tabledata" >C8—H8B</td><td width="20%" class="tabledata" >0.970</td><td width="30%" class="tabledata" >C23—C24</td><td width="20%" class="tabledata" >1.501 (10)</td></tr><tr><td width="30%" class="tabledata" >C9—C10</td><td width="20%" class="tabledata" >1.487 (8)</td><td width="30%" class="tabledata" >C23—H23A</td><td width="20%" class="tabledata" >0.970</td></tr><tr><td width="30%" class="tabledata" >C9—H9A</td><td width="20%" class="tabledata" >0.970</td><td width="30%" class="tabledata" >C23—H23B</td><td width="20%" class="tabledata" >0.970</td></tr><tr><td width="30%" class="tabledata" >C9—H9B</td><td width="20%" class="tabledata" >0.970</td><td width="30%" class="tabledata" >C24—H24A</td><td width="20%" class="tabledata" >0.970</td></tr><tr><td width="30%" class="tabledata" >C10—C11</td><td width="20%" class="tabledata" >1.405 (8)</td><td width="30%" class="tabledata" >C24—H24B</td><td width="20%" class="tabledata" >0.970</td></tr><tr><td width="30%" class="tabledata" >C10—H10A</td><td width="20%" class="tabledata" >0.970</td><td width="30%" class="tabledata" ></td><td width="20%" class="tabledata" ></td></tr><tr><td width="25%" class="tabledata" ></td><td width="25%" class="tabledata" ></td><td width="25%" class="tabledata" ></td><td width="25%" class="tabledata" ></td></tr><tr><td width="30%" class="tabledata" >C7—Sn1—C1</td><td width="20%" class="tabledata" >115.8 (2)</td><td width="30%" class="tabledata" >C10—C11—H11B</td><td width="20%" class="tabledata" >108.7</td></tr><tr><td width="30%" class="tabledata" >C7—Sn1—C13</td><td width="20%" class="tabledata" >105.8 (3)</td><td width="30%" class="tabledata" >C12—C11—H11B</td><td width="20%" class="tabledata" >108.7</td></tr><tr><td width="30%" class="tabledata" >C1—Sn1—C13</td><td width="20%" class="tabledata" >110.5 (2)</td><td width="30%" class="tabledata" >H11A—C11—H11B</td><td width="20%" class="tabledata" >107.6</td></tr><tr><td width="30%" class="tabledata" >C7—Sn1—S1</td><td width="20%" class="tabledata" >116.04 (19)</td><td width="30%" class="tabledata" >C7—C12—C11</td><td width="20%" class="tabledata" >113.1 (5)</td></tr><tr><td width="30%" class="tabledata" >C1—Sn1—S1</td><td width="20%" class="tabledata" >112.96 (15)</td><td width="30%" class="tabledata" >C7—C12—H12A</td><td width="20%" class="tabledata" >109.0</td></tr><tr><td width="30%" class="tabledata" >C13—Sn1—S1</td><td width="20%" class="tabledata" >92.86 (16)</td><td width="30%" class="tabledata" >C11—C12—H12A</td><td width="20%" class="tabledata" >109.0</td></tr><tr><td width="30%" class="tabledata" >C7—Sn1—S2</td><td width="20%" class="tabledata" >86.4 (3)</td><td width="30%" class="tabledata" >C7—C12—H12B</td><td width="20%" class="tabledata" >109.0</td></tr><tr><td width="30%" class="tabledata" >C1—Sn1—S2</td><td width="20%" class="tabledata" >82.11 (15)</td><td width="30%" class="tabledata" >C11—C12—H12B</td><td width="20%" class="tabledata" >109.0</td></tr><tr><td width="30%" class="tabledata" >C13—Sn1—S2</td><td width="20%" class="tabledata" >154.88 (16)</td><td width="30%" class="tabledata" >H12A—C12—H12B</td><td width="20%" class="tabledata" >107.8</td></tr><tr><td width="30%" class="tabledata" >S1—Sn1—S2</td><td width="20%" class="tabledata" >62.03 (5)</td><td width="30%" class="tabledata" >C14—C13—C18</td><td width="20%" class="tabledata" >111.4 (5)</td></tr><tr><td width="30%" class="tabledata" >C19—S1—Sn1</td><td width="20%" class="tabledata" >100.2 (2)</td><td width="30%" class="tabledata" >C14—C13—Sn1</td><td width="20%" class="tabledata" >114.4 (4)</td></tr><tr><td width="30%" class="tabledata" >C19—S2—Sn1</td><td width="20%" class="tabledata" >77.3 (2)</td><td width="30%" class="tabledata" >C18—C13—Sn1</td><td width="20%" class="tabledata" >111.9 (4)</td></tr><tr><td width="30%" class="tabledata" >C19—N1—C20</td><td width="20%" class="tabledata" >124.9 (6)</td><td width="30%" class="tabledata" >C14—C13—H13A</td><td width="20%" class="tabledata" >106.2</td></tr><tr><td width="30%" class="tabledata" >C19—N1—C24</td><td width="20%" class="tabledata" >121.6 (6)</td><td width="30%" class="tabledata" >C18—C13—H13A</td><td width="20%" class="tabledata" >106.2</td></tr><tr><td width="30%" class="tabledata" >C20—N1—C24</td><td width="20%" class="tabledata" >111.6 (6)</td><td width="30%" class="tabledata" >Sn1—C13—H13A</td><td width="20%" class="tabledata" >106.2</td></tr><tr><td width="30%" class="tabledata" >C2—C1—C6</td><td width="20%" class="tabledata" >111.8 (5)</td><td width="30%" class="tabledata" >C13—C14—C15</td><td width="20%" class="tabledata" >112.5 (5)</td></tr><tr><td width="30%" class="tabledata" >C2—C1—Sn1</td><td width="20%" class="tabledata" >110.2 (4)</td><td width="30%" class="tabledata" >C13—C14—H14A</td><td width="20%" class="tabledata" >109.1</td></tr><tr><td width="30%" class="tabledata" >C6—C1—Sn1</td><td width="20%" class="tabledata" >114.6 (4)</td><td width="30%" class="tabledata" >C15—C14—H14A</td><td width="20%" class="tabledata" >109.1</td></tr><tr><td width="30%" class="tabledata" >C2—C1—H1A</td><td width="20%" class="tabledata" >106.6</td><td width="30%" class="tabledata" >C13—C14—H14B</td><td width="20%" class="tabledata" >109.1</td></tr><tr><td width="30%" class="tabledata" >C6—C1—H1A</td><td width="20%" class="tabledata" >106.6</td><td width="30%" class="tabledata" >C15—C14—H14B</td><td width="20%" class="tabledata" >109.1</td></tr><tr><td width="30%" class="tabledata" >Sn1—C1—H1A</td><td width="20%" class="tabledata" >106.6</td><td width="30%" class="tabledata" >H14A—C14—H14B</td><td width="20%" class="tabledata" >107.8</td></tr><tr><td width="30%" class="tabledata" >C1—C2—C3</td><td width="20%" class="tabledata" >112.0 (5)</td><td width="30%" class="tabledata" >C16—C15—C14</td><td width="20%" class="tabledata" >111.9 (5)</td></tr><tr><td width="30%" class="tabledata" >C1—C2—H2A</td><td width="20%" class="tabledata" >109.2</td><td width="30%" class="tabledata" >C16—C15—H15A</td><td width="20%" class="tabledata" >109.2</td></tr><tr><td width="30%" class="tabledata" >C3—C2—H2A</td><td width="20%" class="tabledata" >109.2</td><td width="30%" class="tabledata" >C14—C15—H15A</td><td width="20%" class="tabledata" >109.2</td></tr><tr><td width="30%" class="tabledata" >C1—C2—H2B</td><td width="20%" class="tabledata" >109.2</td><td width="30%" class="tabledata" >C16—C15—H15B</td><td width="20%" class="tabledata" >109.2</td></tr><tr><td width="30%" class="tabledata" >C3—C2—H2B</td><td width="20%" class="tabledata" >109.2</td><td width="30%" class="tabledata" >C14—C15—H15B</td><td width="20%" class="tabledata" >109.2</td></tr><tr><td width="30%" class="tabledata" >H2A—C2—H2B</td><td width="20%" class="tabledata" >107.9</td><td width="30%" class="tabledata" >H15A—C15—H15B</td><td width="20%" class="tabledata" >107.9</td></tr><tr><td width="30%" class="tabledata" >C4—C3—C2</td><td width="20%" class="tabledata" >111.2 (6)</td><td width="30%" class="tabledata" >C17—C16—C15</td><td width="20%" class="tabledata" >111.4 (5)</td></tr><tr><td width="30%" class="tabledata" >C4—C3—H3A</td><td width="20%" class="tabledata" >109.4</td><td width="30%" class="tabledata" >C17—C16—H16A</td><td width="20%" class="tabledata" >109.3</td></tr><tr><td width="30%" class="tabledata" >C2—C3—H3A</td><td width="20%" class="tabledata" >109.4</td><td width="30%" class="tabledata" >C15—C16—H16A</td><td width="20%" class="tabledata" >109.3</td></tr><tr><td width="30%" class="tabledata" >C4—C3—H3B</td><td width="20%" class="tabledata" >109.4</td><td width="30%" class="tabledata" >C17—C16—H16B</td><td width="20%" class="tabledata" >109.3</td></tr><tr><td width="30%" class="tabledata" >C2—C3—H3B</td><td width="20%" class="tabledata" >109.4</td><td width="30%" class="tabledata" >C15—C16—H16B</td><td width="20%" class="tabledata" >109.3</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" >H16A—C16—H16B</td><td width="20%" class="tabledata" >108.0</td></tr><tr><td width="30%" class="tabledata" >C5—C4—C3</td><td width="20%" class="tabledata" >111.6 (6)</td><td width="30%" class="tabledata" >C16—C17—C18</td><td width="20%" class="tabledata" >110.8 (5)</td></tr><tr><td width="30%" class="tabledata" >C5—C4—H4A</td><td width="20%" class="tabledata" >109.3</td><td width="30%" class="tabledata" >C16—C17—H17A</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >C3—C4—H4A</td><td width="20%" class="tabledata" >109.3</td><td width="30%" class="tabledata" >C18—C17—H17A</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >C5—C4—H4B</td><td width="20%" class="tabledata" >109.3</td><td width="30%" class="tabledata" >C16—C17—H17B</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >C3—C4—H4B</td><td width="20%" class="tabledata" >109.3</td><td width="30%" class="tabledata" >C18—C17—H17B</td><td width="20%" class="tabledata" >109.5</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" >H17A—C17—H17B</td><td width="20%" class="tabledata" >108.1</td></tr><tr><td width="30%" class="tabledata" >C4—C5—C6</td><td width="20%" class="tabledata" >112.9 (6)</td><td width="30%" class="tabledata" >C13—C18—C17</td><td width="20%" class="tabledata" >113.3 (5)</td></tr><tr><td width="30%" class="tabledata" >C4—C5—H5A</td><td width="20%" class="tabledata" >109.0</td><td width="30%" class="tabledata" >C13—C18—H18A</td><td width="20%" class="tabledata" >108.9</td></tr><tr><td width="30%" class="tabledata" >C6—C5—H5A</td><td width="20%" class="tabledata" >109.0</td><td width="30%" class="tabledata" >C17—C18—H18A</td><td width="20%" class="tabledata" >108.9</td></tr><tr><td width="30%" class="tabledata" >C4—C5—H5B</td><td width="20%" class="tabledata" >109.0</td><td width="30%" class="tabledata" >C13—C18—H18B</td><td width="20%" class="tabledata" >108.9</td></tr><tr><td width="30%" class="tabledata" >C6—C5—H5B</td><td width="20%" class="tabledata" >109.0</td><td width="30%" class="tabledata" >C17—C18—H18B</td><td width="20%" class="tabledata" >108.9</td></tr><tr><td width="30%" class="tabledata" >H5A—C5—H5B</td><td width="20%" class="tabledata" >107.8</td><td width="30%" class="tabledata" >H18A—C18—H18B</td><td width="20%" class="tabledata" >107.7</td></tr><tr><td width="30%" class="tabledata" >C1—C6—C5</td><td width="20%" class="tabledata" >112.0 (5)</td><td width="30%" class="tabledata" >N1—C19—S2</td><td width="20%" class="tabledata" >124.2 (5)</td></tr><tr><td width="30%" class="tabledata" >C1—C6—H6A</td><td width="20%" class="tabledata" >109.2</td><td width="30%" class="tabledata" >N1—C19—S1</td><td width="20%" class="tabledata" >116.0 (5)</td></tr><tr><td width="30%" class="tabledata" >C5—C6—H6A</td><td width="20%" class="tabledata" >109.2</td><td width="30%" class="tabledata" >S2—C19—S1</td><td width="20%" class="tabledata" >119.8 (4)</td></tr><tr><td width="30%" class="tabledata" >C1—C6—H6B</td><td width="20%" class="tabledata" >109.2</td><td width="30%" class="tabledata" >N1—C20—C21</td><td width="20%" class="tabledata" >110.1 (6)</td></tr><tr><td width="30%" class="tabledata" >C5—C6—H6B</td><td width="20%" class="tabledata" >109.2</td><td width="30%" class="tabledata" >N1—C20—H20A</td><td width="20%" class="tabledata" >109.6</td></tr><tr><td width="30%" class="tabledata" >H6A—C6—H6B</td><td width="20%" class="tabledata" >107.9</td><td width="30%" class="tabledata" >C21—C20—H20A</td><td width="20%" class="tabledata" >109.6</td></tr><tr><td width="30%" class="tabledata" >C8—C7—C12</td><td width="20%" class="tabledata" >117.7 (6)</td><td width="30%" class="tabledata" >N1—C20—H20B</td><td width="20%" class="tabledata" >109.6</td></tr><tr><td width="30%" class="tabledata" >C8—C7—Sn1</td><td width="20%" class="tabledata" >118.3 (5)</td><td width="30%" class="tabledata" >C21—C20—H20B</td><td width="20%" class="tabledata" >109.6</td></tr><tr><td width="30%" class="tabledata" >C12—C7—Sn1</td><td width="20%" class="tabledata" >116.4 (4)</td><td width="30%" class="tabledata" >H20A—C20—H20B</td><td width="20%" class="tabledata" >108.2</td></tr><tr><td width="30%" class="tabledata" >C8—C7—H7A</td><td width="20%" class="tabledata" >99.2</td><td width="30%" class="tabledata" >C20—C21—C22</td><td width="20%" class="tabledata" >110.5 (7)</td></tr><tr><td width="30%" class="tabledata" >C12—C7—H7A</td><td width="20%" class="tabledata" >99.2</td><td width="30%" class="tabledata" >C20—C21—H21A</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >Sn1—C7—H7A</td><td width="20%" class="tabledata" >99.2</td><td width="30%" class="tabledata" >C22—C21—H21A</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >C7—C8—C9</td><td width="20%" class="tabledata" >116.6 (7)</td><td width="30%" class="tabledata" >C20—C21—H21B</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >C7—C8—H8A</td><td width="20%" class="tabledata" >108.1</td><td width="30%" class="tabledata" >C22—C21—H21B</td><td width="20%" class="tabledata" >109.5</td></tr><tr><td width="30%" class="tabledata" >C9—C8—H8A</td><td width="20%" class="tabledata" >108.1</td><td width="30%" class="tabledata" >H21A—C21—H21B</td><td width="20%" class="tabledata" >108.1</td></tr><tr><td width="30%" class="tabledata" >C7—C8—H8B</td><td width="20%" class="tabledata" >108.1</td><td width="30%" class="tabledata" >C23—C22—C21</td><td width="20%" class="tabledata" >112.7 (8)</td></tr><tr><td width="30%" class="tabledata" >C9—C8—H8B</td><td width="20%" class="tabledata" >108.1</td><td width="30%" class="tabledata" >C23—C22—H22A</td><td width="20%" class="tabledata" >109.1</td></tr><tr><td width="30%" class="tabledata" >H8A—C8—H8B</td><td width="20%" class="tabledata" >107.3</td><td width="30%" class="tabledata" >C21—C22—H22A</td><td width="20%" class="tabledata" >109.1</td></tr><tr><td width="30%" class="tabledata" >C10—C9—C8</td><td width="20%" class="tabledata" >110.9 (6)</td><td width="30%" class="tabledata" >C23—C22—H22B</td><td width="20%" class="tabledata" >109.1</td></tr><tr><td width="30%" class="tabledata" >C10—C9—H9A</td><td width="20%" class="tabledata" >109.5</td><td width="30%" class="tabledata" >C21—C22—H22B</td><td width="20%" class="tabledata" >109.1</td></tr><tr><td width="30%" class="tabledata" >C8—C9—H9A</td><td width="20%" class="tabledata" >109.5</td><td width="30%" class="tabledata" >H22A—C22—H22B</td><td width="20%" class="tabledata" >107.8</td></tr><tr><td width="30%" class="tabledata" >C10—C9—H9B</td><td width="20%" class="tabledata" >109.5</td><td width="30%" class="tabledata" >C22—C23—C24</td><td width="20%" class="tabledata" >111.3 (7)</td></tr><tr><td width="30%" class="tabledata" >C8—C9—H9B</td><td width="20%" class="tabledata" >109.5</td><td width="30%" class="tabledata" >C22—C23—H23A</td><td width="20%" class="tabledata" >109.4</td></tr><tr><td width="30%" class="tabledata" >H9A—C9—H9B</td><td width="20%" class="tabledata" >108.0</td><td width="30%" class="tabledata" >C24—C23—H23A</td><td width="20%" class="tabledata" >109.4</td></tr><tr><td width="30%" class="tabledata" >C11—C10—C9</td><td width="20%" class="tabledata" >114.2 (7)</td><td width="30%" class="tabledata" >C22—C23—H23B</td><td width="20%" class="tabledata" >109.4</td></tr><tr><td width="30%" class="tabledata" >C11—C10—H10A</td><td width="20%" class="tabledata" >108.7</td><td width="30%" class="tabledata" >C24—C23—H23B</td><td width="20%" class="tabledata" >109.4</td></tr><tr><td width="30%" class="tabledata" >C9—C10—H10A</td><td width="20%" class="tabledata" >108.7</td><td width="30%" class="tabledata" >H23A—C23—H23B</td><td width="20%" class="tabledata" >108.0</td></tr><tr><td width="30%" class="tabledata" >C11—C10—H10B</td><td width="20%" class="tabledata" >108.7</td><td width="30%" class="tabledata" >N1—C24—C23</td><td width="20%" class="tabledata" >108.3 (5)</td></tr><tr><td width="30%" class="tabledata" >C9—C10—H10B</td><td width="20%" class="tabledata" >108.7</td><td width="30%" class="tabledata" >N1—C24—H24A</td><td width="20%" class="tabledata" >110.0</td></tr><tr><td width="30%" class="tabledata" >H10A—C10—H10B</td><td width="20%" class="tabledata" >107.6</td><td width="30%" class="tabledata" >C23—C24—H24A</td><td width="20%" class="tabledata" >110.0</td></tr><tr><td width="30%" class="tabledata" >C10—C11—C12</td><td width="20%" class="tabledata" >114.4 (7)</td><td width="30%" class="tabledata" >N1—C24—H24B</td><td width="20%" class="tabledata" >110.0</td></tr><tr><td width="30%" class="tabledata" >C10—C11—H11A</td><td width="20%" class="tabledata" >108.7</td><td width="30%" class="tabledata" >C23—C24—H24B</td><td width="20%" class="tabledata" >110.0</td></tr><tr><td width="30%" class="tabledata" >C12—C11—H11A</td><td width="20%" class="tabledata" >108.7</td><td width="30%" class="tabledata" >H24A—C24—H24B</td><td width="20%" class="tabledata" >108.4</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" >C7—Sn1—S1—C19</td><td width="20%" class="tabledata" ><span style="font-family:Times">−</span>74.8 (4)</td><td width="30%" class="tabledata" >C9—C10—C11—C12</td><td width="20%" class="tabledata" >51.7 (14)</td></tr><tr><td width="30%" class="tabledata" >C1—Sn1—S1—C19</td><td width="20%" class="tabledata" >62.3 (3)</td><td width="30%" class="tabledata" >C8—C7—C12—C11</td><td width="20%" class="tabledata" >36.6 (13)</td></tr><tr><td width="30%" class="tabledata" >C13—Sn1—S1—C19</td><td width="20%" class="tabledata" >176.1 (2)</td><td width="30%" class="tabledata" >Sn1—C7—C12—C11</td><td width="20%" class="tabledata" ><span style="font-family:Times">−</span>174.2 (6)</td></tr><tr><td width="30%" class="tabledata" >S2—Sn1—S1—C19</td><td width="20%" class="tabledata" ><span style="font-family:Times">−</span>4.49 (19)</td><td width="30%" class="tabledata" >C10—C11—C12—C7</td><td width="20%" class="tabledata" ><span style="font-family:Times">−</span>42.7 (12)</td></tr><tr><td width="30%" class="tabledata" >C7—Sn1—S2—C19</td><td width="20%" class="tabledata" >126.8 (3)</td><td width="30%" class="tabledata" >C7—Sn1—C13—C14</td><td width="20%" class="tabledata" ><span style="font-family:Times">−</span>176.0 (4)</td></tr><tr><td width="30%" class="tabledata" >C1—Sn1—S2—C19</td><td width="20%" class="tabledata" ><span style="font-family:Times">−</span>116.6 (2)</td><td width="30%" class="tabledata" >C1—Sn1—C13—C14</td><td width="20%" class="tabledata" >57.9 (5)</td></tr><tr><td width="30%" class="tabledata" >C13—Sn1—S2—C19</td><td width="20%" class="tabledata" >6.0 (4)</td><td width="30%" class="tabledata" >S1—Sn1—C13—C14</td><td width="20%" class="tabledata" ><span style="font-family:Times">−</span>57.9 (4)</td></tr><tr><td width="30%" class="tabledata" >S1—Sn1—S2—C19</td><td width="20%" class="tabledata" >4.69 (19)</td><td width="30%" class="tabledata" >S2—Sn1—C13—C14</td><td width="20%" class="tabledata" ><span style="font-family:Times">−</span>59.0 (6)</td></tr><tr><td width="30%" class="tabledata" >C7—Sn1—C1—C2</td><td width="20%" class="tabledata" ><span style="font-family:Times">−</span>75.0 (5)</td><td width="30%" class="tabledata" >C7—Sn1—C13—C18</td><td width="20%" class="tabledata" ><span style="font-family:Times">−</span>48.1 (5)</td></tr><tr><td width="30%" class="tabledata" >C13—Sn1—C1—C2</td><td width="20%" class="tabledata" >45.3 (5)</td><td width="30%" class="tabledata" >C1—Sn1—C13—C18</td><td width="20%" class="tabledata" ><span style="font-family:Times">−</span>174.2 (4)</td></tr><tr><td width="30%" class="tabledata" >S1—Sn1—C1—C2</td><td width="20%" class="tabledata" >147.8 (4)</td><td width="30%" class="tabledata" >S1—Sn1—C13—C18</td><td width="20%" class="tabledata" >70.0 (4)</td></tr><tr><td width="30%" class="tabledata" >S2—Sn1—C1—C2</td><td width="20%" class="tabledata" ><span style="font-family:Times">−</span>157.2 (4)</td><td width="30%" class="tabledata" >S2—Sn1—C13—C18</td><td width="20%" class="tabledata" >68.8 (6)</td></tr><tr><td width="30%" class="tabledata" >C7—Sn1—C1—C6</td><td width="20%" class="tabledata" >157.8 (5)</td><td width="30%" class="tabledata" >C18—C13—C14—C15</td><td width="20%" class="tabledata" >51.6 (7)</td></tr><tr><td width="30%" class="tabledata" >C13—Sn1—C1—C6</td><td width="20%" class="tabledata" ><span style="font-family:Times">−</span>81.9 (5)</td><td width="30%" class="tabledata" >Sn1—C13—C14—C15</td><td width="20%" class="tabledata" >179.7 (4)</td></tr><tr><td width="30%" class="tabledata" >S1—Sn1—C1—C6</td><td width="20%" class="tabledata" >20.6 (5)</td><td width="30%" class="tabledata" >C13—C14—C15—C16</td><td width="20%" class="tabledata" ><span style="font-family:Times">−</span>53.7 (8)</td></tr><tr><td width="30%" class="tabledata" >S2—Sn1—C1—C6</td><td width="20%" class="tabledata" >75.6 (4)</td><td width="30%" class="tabledata" >C14—C15—C16—C17</td><td width="20%" class="tabledata" >55.2 (8)</td></tr><tr><td width="30%" class="tabledata" >C6—C1—C2—C3</td><td width="20%" class="tabledata" ><span style="font-family:Times">−</span>53.1 (7)</td><td width="30%" class="tabledata" >C15—C16—C17—C18</td><td width="20%" class="tabledata" ><span style="font-family:Times">−</span>54.7 (8)</td></tr><tr><td width="30%" class="tabledata" >Sn1—C1—C2—C3</td><td width="20%" class="tabledata" >178.1 (5)</td><td width="30%" class="tabledata" >C14—C13—C18—C17</td><td width="20%" class="tabledata" ><span style="font-family:Times">−</span>52.1 (7)</td></tr><tr><td width="30%" class="tabledata" >C1—C2—C3—C4</td><td width="20%" class="tabledata" >55.0 (9)</td><td width="30%" class="tabledata" >Sn1—C13—C18—C17</td><td width="20%" class="tabledata" >178.4 (4)</td></tr><tr><td width="30%" class="tabledata" >C2—C3—C4—C5</td><td width="20%" class="tabledata" ><span style="font-family:Times">−</span>55.1 (9)</td><td width="30%" class="tabledata" >C16—C17—C18—C13</td><td width="20%" class="tabledata" >53.9 (8)</td></tr><tr><td width="30%" class="tabledata" >C3—C4—C5—C6</td><td width="20%" class="tabledata" >54.0 (9)</td><td width="30%" class="tabledata" >C20—N1—C19—S2</td><td width="20%" class="tabledata" ><span style="font-family:Times">−</span>171.2 (5)</td></tr><tr><td width="30%" class="tabledata" >C2—C1—C6—C5</td><td width="20%" class="tabledata" >51.1 (8)</td><td width="30%" class="tabledata" >C24—N1—C19—S2</td><td width="20%" class="tabledata" ><span style="font-family:Times">−</span>8.1 (8)</td></tr><tr><td width="30%" class="tabledata" >Sn1—C1—C6—C5</td><td width="20%" class="tabledata" >177.5 (5)</td><td width="30%" class="tabledata" >C20—N1—C19—S1</td><td width="20%" class="tabledata" >9.9 (8)</td></tr><tr><td width="30%" class="tabledata" >C4—C5—C6—C1</td><td width="20%" class="tabledata" ><span style="font-family:Times">−</span>51.9 (9)</td><td width="30%" class="tabledata" >C24—N1—C19—S1</td><td width="20%" class="tabledata" >173.1 (4)</td></tr><tr><td width="30%" class="tabledata" >C1—Sn1—C7—C8</td><td width="20%" class="tabledata" ><span style="font-family:Times">−</span>1.1 (9)</td><td width="30%" class="tabledata" >Sn1—S2—C19—N1</td><td width="20%" class="tabledata" >174.5 (5)</td></tr><tr><td width="30%" class="tabledata" >C13—Sn1—C7—C8</td><td width="20%" class="tabledata" ><span style="font-family:Times">−</span>123.9 (8)</td><td width="30%" class="tabledata" >Sn1—S2—C19—S1</td><td width="20%" class="tabledata" ><span style="font-family:Times">−</span>6.7 (3)</td></tr><tr><td width="30%" class="tabledata" >S1—Sn1—C7—C8</td><td width="20%" class="tabledata" >134.8 (8)</td><td width="30%" class="tabledata" >Sn1—S1—C19—N1</td><td width="20%" class="tabledata" ><span style="font-family:Times">−</span>172.4 (4)</td></tr><tr><td width="30%" class="tabledata" >S2—Sn1—C7—C8</td><td width="20%" class="tabledata" >78.4 (9)</td><td width="30%" class="tabledata" >Sn1—S1—C19—S2</td><td width="20%" class="tabledata" >8.6 (4)</td></tr><tr><td width="30%" class="tabledata" >C1—Sn1—C7—C12</td><td width="20%" class="tabledata" ><span style="font-family:Times">−</span>150.1 (6)</td><td width="30%" class="tabledata" >C19—N1—C20—C21</td><td width="20%" class="tabledata" >101.8 (8)</td></tr><tr><td width="30%" class="tabledata" >C13—Sn1—C7—C12</td><td width="20%" class="tabledata" >87.1 (7)</td><td width="30%" class="tabledata" >C24—N1—C20—C21</td><td width="20%" class="tabledata" ><span style="font-family:Times">−</span>62.8 (7)</td></tr><tr><td width="30%" class="tabledata" >S1—Sn1—C7—C12</td><td width="20%" class="tabledata" ><span style="font-family:Times">−</span>14.3 (8)</td><td width="30%" class="tabledata" >N1—C20—C21—C22</td><td width="20%" class="tabledata" >54.6 (9)</td></tr><tr><td width="30%" class="tabledata" >S2—Sn1—C7—C12</td><td width="20%" class="tabledata" ><span style="font-family:Times">−</span>70.7 (7)</td><td width="30%" class="tabledata" >C20—C21—C22—C23</td><td width="20%" class="tabledata" ><span style="font-family:Times">−</span>50.4 (10)</td></tr><tr><td width="30%" class="tabledata" >C12—C7—C8—C9</td><td width="20%" class="tabledata" ><span style="font-family:Times">−</span>39.0 (14)</td><td width="30%" class="tabledata" >C21—C22—C23—C24</td><td width="20%" class="tabledata" >51.7 (10)</td></tr><tr><td width="30%" class="tabledata" >Sn1—C7—C8—C9</td><td width="20%" class="tabledata" >172.4 (7)</td><td width="30%" class="tabledata" >C19—N1—C24—C23</td><td width="20%" class="tabledata" ><span style="font-family:Times">−</span>102.5 (7)</td></tr><tr><td width="30%" class="tabledata" >C7—C8—C9—C10</td><td width="20%" class="tabledata" >44.6 (14)</td><td width="30%" class="tabledata" >C20—N1—C24—C23</td><td width="20%" class="tabledata" >62.7 (7)</td></tr><tr><td width="30%" class="tabledata" >C8—C9—C10—C11</td><td width="20%" class="tabledata" ><span style="font-family:Times">−</span>51.1 (13)</td><td width="30%" class="tabledata" >C22—C23—C24—N1</td><td width="20%" class="tabledata" ><span style="font-family:Times">−</span>56.4 (9)</td></tr></table>
- </div>
- <!-- endtablewrapgeomlongdiv --><!-- endcoord --><!-- endadp --><!-- startgeom --><!-- endgeom -->
- </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>This work is supported by the Natural Science Foundation of Shandong Province
- (grant No. Y2007D39).</p>
- </div>
- <!-- endacknowledgementsdiv -->
- <div class="references">
- <a name="references"></a><a class="buttons" title="link to reference list" href="./bi2291bdy.html#References">references</a>
- </div>
- <!-- endreferencesdiv -->
- <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>Bruker (2001). <i>SAINT-Plus</i> and <i>SADABS</i>. Bruker AXS Inc., Madison, Wisconsin, USA.<br /><br />Bruker (2004). <i>APEX2</i>. Bruker AXS Inc., Madison, Wisconsin, USA.<br /><br />Chung, L., Rajan, K. S., Merdinger, E. & Crecz, N. (1971). <i>Biophys. J.</i> <b>11</b>, 469–475.<br /><br />Church, B. S. & Halvorson, H. (1959). <i>Nature (London)</i>, <b>183</b>, 124–125.<br /><br />Okabe, N. & Oya, N. (2000). <i>Acta Cryst.</i> C<b>56</b>, 1416–1417.<br /><br />Pocker, Y. & Fong, C. T. O. (1980). <i>Biochemistry</i>, <b>19</b>, 2045–2049.<br /><br />Scapin, G., Reddy, S. G., Zheng, R. & Blanchard, J. S. (1997). <i>Biochemistry</i>, <b>36</b>, 15081–15088.<br /><br />Serre, C., Marrot, J. & Ferey, G. (2005). <i>Inorg. Chem.</i> <b>44</b>, 654–658.<br /><br />Sheldrick, G. M. (2008). <i>Acta Cryst.</i> A<b>64</b>, 112–122.<br /><br /></p>
- </div>
- <!-- endpublreferencesdiv -->
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