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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="./at2671.pdf" ><img src="../../../../../graphics/pdfborder.gif" alt="pdf version" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2671sup1" ><img src="../../../../../graphics/cifborder.gif" alt="cif file" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2671sup1&Qmime=cif" ><img src="../../../../../graphics/3dviewborder.gif" alt="3d view" align="top" border="0" /></a><a href="./at2671Isup2.hkl" ><img src="../../../../../graphics/structurefactorsborder.gif" alt="structure factors" align="top" border="0" /></a><a href="./at2671sup0.html" ><img src="../../../../../graphics/supplementarymaterialsborder.gif" alt="supplementary materials" align="top" border="0" /></a><a href="./at2671checkcif.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=aquachlorido%20or%20hydroxyphenyl%20or%20(tetrazol%20and%20ylsulfanyl)%20or%20acetato%20or%20phenanthroline%20or%20manganese&from=at2671" ><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="./at2671contents.gif" alt="at2671 scheme" /></p><div class="bibline"><p><i>Acta Cryst.</i> (2008). E<b>64</b>, m1609 [ <font size="2"><a title="Open URL link" href="http://dx.doi.org/10.1107/S1600536808038245">doi:10.1107/S1600536808038245</a></font> ]</p></div>
- <h3>Aquachlorido{1-[1-(4-hydroxyphenyl)-1<span class="it"><i>H</i></span>-tetrazol-5-ylsulfanyl]acetato}(methanol)(1,10-phenanthroline)manganese(II)</h3><h3><a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Yin,%20J.-L.">J.-L. Yin</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Feng,%20Y.-L.">Y.-L. Feng</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 title complex, [Mn(C<span class="inf"><sub>9</sub></span>H<span class="inf"><sub>7</sub></span>N<span class="inf"><sub>4</sub></span>O<span class="inf"><sub>3</sub></span>S)Cl(C<span class="inf"><sub>12</sub></span>H<span class="inf"><sub>8</sub></span>N<span class="inf"><sub>2</sub></span>)(CH<span class="inf"><sub>4</sub></span>O)(H<span class="inf"><sub>2</sub></span>O)], contains an Mn<span class="sup"><sup>II</sup></span> ion six-coordinated by one O atom from the 2-[1-(4-hydroxyphenyl)-1<span class="it"><i>H</i></span>-tetrazol-5-ylsulfanyl]acetate ligand, two N atoms from a chelating 1,10-phenanthroline ligand, one O atom from a methanol molecule, one Cl atom and one water molecule in a distorted octahedral coordination geometry. The existence of O-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif" />Cl, O-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif" />N and O-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif" />O hydrogen bonds further produces a two-dimensional structure.</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">Aquachlorido{1-[1-(4-hydroxyphenyl)-1H-tetrazol-5-
- ylsulfanyl]acetato}(methanol)(1,10-phenanthroline)manganese(II) </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="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>Recently much interest has been focused on the design and synthesis of
- complexes based on rigid aromatic carboxylic acids (Hu <i>et al.</i>,
- 2006;
- Zhang <i>et al.</i>, 2006). However, the coordination chemistry and
- structural
- properties of complexes based on flexible heterocyclic acetate ligand have
- been rarely documented to date. 1-(4-hydroxyphenyl)-5-thioacetatetetrazole
- possesses one phenolic hydroxy group and one flexible thioacetate group, which
- has senven potential coordinated sites. As illustrated in Fig. 1, Mn<sup>II</sup> ion
- is in a distorted octahedral coordination environment, coordinated by one O
- atom of 1-(4-hydroxyphenyl)-5-thioacetatetetrazole ligand, two N atoms from
- phen, one O atom from methanol molecule, one Cl atom and one water molecule.</p><p>The existence of O—H···Cl, O—H···N, and O—H···O three types of hydrogen
- bonds further produce two-dimensional structure.</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><b>For general background</b>, see: Hu <i>et al.</i> (2006); Zhang <i>et
- al.</i> (2006).</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>Manganese chloride tetrahydrate 0.5 mmol (0.099 g),
- 1-(4-hydroxyphenyl)-5-thioacetatetetrazole 0.5 mmol (0.061 g),
- 1,10-phenanthroline 0.25 mmol (0.050 g), were mixed in 16 ml of 15:1 distilled
- water/methanol, and stirred for 2 h under 333 K. Then the reaction mixture was
- filtered and well shaped colourless crystals of the title compound,
- Mn(H<sub>2</sub>O)Cl(MeOH)(phen)(C<sub>9</sub>H<sub>7</sub>N<sub>4</sub>O<sub>3</sub>S), was obtained from the mother
- liquor by slow evaporation at room temperature for 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>The H atoms bonded to C atoms were positioned geometrically [aromatic C—H =
- 0.93 Å, aliphatic C—H = 0.97 Å, <i>U</i><sub>iso</sub>(H) = 1.2<i>U</i><sub>eq</sub>(C)],
- and methyl group C—H = 0.96 Å, <i>U</i><sub>iso</sub>(H) = 1.5<i>U</i><sub>eq</sub>(C). The
- H atoms bonded to O atoms were located in a difference Fourier maps and
- refined with O—H distance restraints of 0.82 and <i>U</i><sub>iso</sub>(H) =
- 1.2<i>U</i><sub>eq</sub>(O).</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, 2004); cell refinement: <i>SAINT</i> (Bruker, 2004); data reduction: <i>SAINT</i> (Bruker, 2004); 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>SHELXL97</i> (Sheldrick, 2008).</p>
- </div>
- <!-- endcomputingdetailsdiv -->
- <div class="schemes">
- <a href="./at2671scheme1.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="./at2671fig1.html"><img width="100" src="./at2671fig1thm.gif" alt="[Figure 1]" align="middle"/></a>
- </td><td class="nodecs" valign="middle" >
- <font size="2">Fig. 1. A view of the molecule of (I), showing the atom-labelling scheme. Displacement
- ellipsoids are shown at the 30% probability level.</font>
- </td></tr>
- </table>
- </div>
- </div>
- <!-- endfiguresdiv -->
- <div class="datablock1">
- <div class="heading2">
- <a name="chemicalname1"></a>Aquachlorido{1-[1-(4-hydroxyphenyl)-1H-tetrazol-5-
- ylsulfanyl]acetato}(methanol)(1,10-phenanthroline)manganese(II) <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" >[Mn(C<sub>9</sub>H<sub>7</sub>N<sub>4</sub>O<sub>3</sub>S)Cl(C<sub>12</sub>H<sub>8</sub>N<sub>2</sub>)(CH<sub>4</sub>O)(H<sub>2</sub>O)]</td><td width="50%" class="tabledata" ><i>Z</i> = 2</td></tr><tr><td width="50%" class="tabledata" ><i>M</i><i><sub>r</sub></i> = 571.90</td><td width="50%" class="tabledata" ><i>F</i><sub>000</sub> = 586</td></tr><tr><td width="50%" class="tabledata" >Triclinic, <i>P</i><span style="text-decoration:overline">1</span></td><td width="50%" class="tabledata" ><i>D</i><sub>x</sub> = 1.576 Mg m<span style="font-family:Times"><sup>−</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >Hall symbol: -P 1</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" ><i>a</i> = 10.5565 (3) Å</td><td width="50%" class="tabledata" >Cell parameters from 5369 reflections</td></tr><tr><td width="50%" class="tabledata" ><i>b</i> = 11.4969 (2) Å</td><td width="50%" class="tabledata" ><span style="font-family:Times">θ</span> = 2.0–25.0º</td></tr><tr><td width="50%" class="tabledata" ><i>c</i> = 11.5931 (2) Å</td><td width="50%" class="tabledata" >µ = 0.79 mm<span style="font-family:Times"><sup>−</sup></span><sup>1</sup></td></tr><tr><td width="50%" class="tabledata" ><span style="font-family:Times">α</span> = 114.3620 (10)º</td><td width="50%" class="tabledata" ><i>T</i> = 296 (2) K</td></tr><tr><td width="50%" class="tabledata" ><span style="font-family:Times">β</span> = 96.8410 (10)º</td><td width="50%" class="tabledata" >Block, colourless</td></tr><tr><td width="50%" class="tabledata" ><span style="font-family:Times">γ</span> = 103.9690 (10)º</td><td width="50%" class="tabledata" >0.34 × 0.23 × 0.11 mm</td></tr><tr><td width="50%" class="tabledata" ><i>V</i> = 1205.17 (5) Å<sup>3</sup></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 area-detector <br />diffractometer</td><td width="50%" class="tabledata" >4186 independent reflections</td></tr><tr><td width="50%" class="tabledata" >Radiation source: fine-focus sealed tube</td><td width="50%" class="tabledata" >3802 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> = 0.019</td></tr><tr><td width="50%" class="tabledata" ><i>T</i> = 296(2) K</td><td width="50%" class="tabledata" ><span style="font-family:Times">θ</span><sub>max</sub> = 25.0º</td></tr><tr><td width="50%" class="tabledata" ><span style="font-family:Times">ω</span> scans</td><td width="50%" class="tabledata" ><span style="font-family:Times">θ</span><sub>min</sub> = 2.0º</td></tr><tr><td width="50%" class="tabledata" >Absorption correction: multi-scan<br />(SADABS; Sheldrick, 1996)</td><td width="50%" class="tabledata" ><i>h</i> = <span style="font-family:Times">−</span>12→12</td></tr><tr><td width="50%" class="tabledata" ><i>T</i><sub>min</sub> = 0.806, <i>T</i><sub>max</sub> = 0.916</td><td width="50%" class="tabledata" ><i>k</i> = <span style="font-family:Times">−</span>13→13</td></tr><tr><td width="50%" class="tabledata" >13742 measured reflections</td><td width="50%" class="tabledata" ><i>l</i> = <span style="font-family:Times">−</span>13→13</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>)] = 0.027</td><td width="50%" class="tabledata" >H atoms treated by a mixture of<br /> independent and constrained refinement</td></tr><tr><td width="50%" class="tabledata" ><i>wR</i>(<i>F</i><sup>2</sup>) = 0.081</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>) + (0.0492<i>P</i>)<sup>2</sup> + 0.2751<i>P</i>] <br />where <i>P</i> = (<i>F</i><sub>o</sub><sup>2</sup> + 2<i>F</i><sub>c</sub><sup>2</sup>)/3</td></tr><tr><td width="50%" class="tabledata" ><i>S</i> = 1.07</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" >4186 reflections</td><td width="50%" class="tabledata" >Δ<span style="font-family:Times">ρ</span><sub>max</sub> = 0.33 e Å<span style="font-family:Times"><sup>−</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >337 parameters</td><td width="50%" class="tabledata" >Δ<span style="font-family:Times">ρ</span><sub>min</sub> = <span style="font-family:Times">−</span>0.27 e Å<span style="font-family:Times"><sup>−</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >8 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" >[Mn(C<sub>9</sub>H<sub>7</sub>N<sub>4</sub>O<sub>3</sub>S)Cl(C<sub>12</sub>H<sub>8</sub>N<sub>2</sub>)(CH<sub>4</sub>O)(H<sub>2</sub>O)]</td><td width="50%" class="tabledata" ><span style="font-family:Times">γ</span> = 103.9690 (10)º</td></tr><tr><td width="50%" class="tabledata" ><i>M</i><i><sub>r</sub></i> = 571.90</td><td width="50%" class="tabledata" ><i>V</i> = 1205.17 (5) Å<sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >Triclinic, <i>P</i><span style="text-decoration:overline">1</span></td><td width="50%" class="tabledata" ><i>Z</i> = 2</td></tr><tr><td width="50%" class="tabledata" ><i>a</i> = 10.5565 (3) Å</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>b</i> = 11.4969 (2) Å</td><td width="50%" class="tabledata" >µ = 0.79 mm<span style="font-family:Times"><sup>−</sup></span><sup>1</sup></td></tr><tr><td width="50%" class="tabledata" ><i>c</i> = 11.5931 (2) Å</td><td width="50%" class="tabledata" ><i>T</i> = 296 (2) K</td></tr><tr><td width="50%" class="tabledata" ><span style="font-family:Times">α</span> = 114.3620 (10)º</td><td width="50%" class="tabledata" >0.34 × 0.23 × 0.11 mm</td></tr><tr><td width="50%" class="tabledata" ><span style="font-family:Times">β</span> = 96.8410 (10)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 area-detector <br />diffractometer</td><td width="50%" class="tabledata" >4186 independent reflections</td></tr><tr><td width="50%" class="tabledata" >Absorption correction: multi-scan<br />(SADABS; Sheldrick, 1996)</td><td width="50%" class="tabledata" >3802 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> = 0.806, <i>T</i><sub>max</sub> = 0.916</td><td width="50%" class="tabledata" ><i>R</i><sub>int</sub> = 0.019</td></tr><tr><td width="50%" class="tabledata" >13742 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>)] = 0.027</td><td width="50%" class="tabledata" >8 restraints</td></tr><tr><td width="50%" class="tabledata" ><i>wR</i>(<i>F</i><sup>2</sup>) = 0.081</td><td width="50%" class="tabledata" >H atoms treated by a mixture of<br /> independent and constrained refinement</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> = 0.33 e Å<span style="font-family:Times"><sup>−</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >4186 reflections</td><td width="50%" class="tabledata" >Δ<span style="font-family:Times">ρ</span><sub>min</sub> = <span style="font-family:Times">−</span>0.27 e Å<span style="font-family:Times"><sup>−</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >337 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 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" >Mn1</td><td class="tabledata" >0.19580 (2)</td><td class="tabledata" >0.37914 (3)</td><td class="tabledata" >0.39006 (2)</td><td class="tabledata" >0.03039 (10)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >S1</td><td class="tabledata" >0.41984 (5)</td><td class="tabledata" >0.76432 (5)</td><td class="tabledata" >0.90045 (5)</td><td class="tabledata" >0.03782 (13)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O1</td><td class="tabledata" >0.22915 (13)</td><td class="tabledata" >0.76112 (13)</td><td class="tabledata" >0.71081 (14)</td><td class="tabledata" >0.0432 (3)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O2</td><td class="tabledata" >0.20363 (13)</td><td class="tabledata" >0.56470 (13)</td><td class="tabledata" >0.54313 (13)</td><td class="tabledata" >0.0433 (3)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O3</td><td class="tabledata" >0.30543 (16)</td><td class="tabledata" >1.00580 (15)</td><td class="tabledata" >1.46112 (16)</td><td class="tabledata" >0.0506 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H3B</td><td class="tabledata" >0.322 (3)</td><td class="tabledata" >1.0813 (18)</td><td class="tabledata" >1.469 (3)</td><td class="tabledata" >0.061*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O4</td><td class="tabledata" >0.01155 (13)</td><td class="tabledata" >0.25511 (15)</td><td class="tabledata" >0.41066 (15)</td><td class="tabledata" >0.0459 (3)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H4B</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0559 (19)</td><td class="tabledata" >0.259 (2)</td><td class="tabledata" >0.375 (2)</td><td class="tabledata" >0.055*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O1W</td><td class="tabledata" >0.36180 (14)</td><td class="tabledata" >0.49567 (15)</td><td class="tabledata" >0.34462 (15)</td><td class="tabledata" >0.0436 (3)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H1WA</td><td class="tabledata" >0.378 (2)</td><td class="tabledata" >0.461 (2)</td><td class="tabledata" >0.2748 (16)</td><td class="tabledata" >0.052*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H1WB</td><td class="tabledata" >0.4312 (19)</td><td class="tabledata" >0.551 (2)</td><td class="tabledata" >0.3980 (18)</td><td class="tabledata" >0.052*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >Cl1</td><td class="tabledata" >0.34450 (5)</td><td class="tabledata" >0.30009 (5)</td><td class="tabledata" >0.50090 (5)</td><td class="tabledata" >0.04618 (14)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >N1</td><td class="tabledata" >0.55547 (16)</td><td class="tabledata" >0.73208 (15)</td><td class="tabledata" >1.09287 (15)</td><td class="tabledata" >0.0371 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >N2</td><td class="tabledata" >0.63935 (18)</td><td class="tabledata" >0.66518 (18)</td><td class="tabledata" >1.11195 (17)</td><td class="tabledata" >0.0454 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >N3</td><td class="tabledata" >0.65952 (17)</td><td class="tabledata" >0.59784 (17)</td><td class="tabledata" >0.99986 (17)</td><td class="tabledata" >0.0443 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >N4</td><td class="tabledata" >0.59187 (15)</td><td class="tabledata" >0.61830 (16)</td><td class="tabledata" >0.90566 (16)</td><td class="tabledata" >0.0376 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >N5</td><td class="tabledata" >0.17387 (14)</td><td class="tabledata" >0.21255 (14)</td><td class="tabledata" >0.18296 (15)</td><td class="tabledata" >0.0327 (3)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >N6</td><td class="tabledata" >0.05314 (15)</td><td class="tabledata" >0.40551 (15)</td><td class="tabledata" >0.24743 (15)</td><td class="tabledata" >0.0331 (3)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C1</td><td class="tabledata" >0.37482 (19)</td><td class="tabledata" >0.94561 (19)</td><td class="tabledata" >1.37606 (18)</td><td class="tabledata" >0.0371 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C2</td><td class="tabledata" >0.3594 (2)</td><td class="tabledata" >0.8111 (2)</td><td class="tabledata" >1.34184 (19)</td><td class="tabledata" >0.0401 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H2A</td><td class="tabledata" >0.3079</td><td class="tabledata" >0.7679</td><td class="tabledata" >1.3811</td><td class="tabledata" >0.048*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C3</td><td class="tabledata" >0.4201 (2)</td><td class="tabledata" >0.74207 (19)</td><td class="tabledata" >1.25000 (19)</td><td class="tabledata" >0.0394 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H3A</td><td class="tabledata" >0.4083</td><td class="tabledata" >0.6515</td><td class="tabledata" >1.2255</td><td class="tabledata" >0.047*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C4</td><td class="tabledata" >0.49903 (19)</td><td class="tabledata" >0.80822 (18)</td><td class="tabledata" >1.19405 (18)</td><td class="tabledata" >0.0352 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C5</td><td class="tabledata" >0.5208 (2)</td><td class="tabledata" >0.94331 (19)</td><td class="tabledata" >1.23160 (19)</td><td class="tabledata" >0.0389 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H5A</td><td class="tabledata" >0.5768</td><td class="tabledata" >0.9877</td><td class="tabledata" >1.1961</td><td class="tabledata" >0.047*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C6</td><td class="tabledata" >0.45784 (19)</td><td class="tabledata" >1.01185 (19)</td><td class="tabledata" >1.32297 (19)</td><td class="tabledata" >0.0382 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H6A</td><td class="tabledata" >0.4714</td><td class="tabledata" >1.1029</td><td class="tabledata" >1.3489</td><td class="tabledata" >0.046*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C7</td><td class="tabledata" >0.52702 (18)</td><td class="tabledata" >0.70145 (17)</td><td class="tabledata" >0.96571 (18)</td><td class="tabledata" >0.0326 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C8</td><td class="tabledata" >0.38078 (19)</td><td class="tabledata" >0.64340 (19)</td><td class="tabledata" >0.72948 (18)</td><td class="tabledata" >0.0371 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H8A</td><td class="tabledata" >0.4581</td><td class="tabledata" >0.6597</td><td class="tabledata" >0.6940</td><td class="tabledata" >0.045*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H8B</td><td class="tabledata" >0.3587</td><td class="tabledata" >0.5526</td><td class="tabledata" >0.7204</td><td class="tabledata" >0.045*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C9</td><td class="tabledata" >0.26138 (17)</td><td class="tabledata" >0.65837 (18)</td><td class="tabledata" >0.65563 (18)</td><td class="tabledata" >0.0325 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C10</td><td class="tabledata" ><span style="font-family:Times">−</span>0.00740 (19)</td><td class="tabledata" >0.4990 (2)</td><td class="tabledata" >0.2799 (2)</td><td class="tabledata" >0.0405 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H10A</td><td class="tabledata" >0.0080</td><td class="tabledata" >0.5585</td><td class="tabledata" >0.3678</td><td class="tabledata" >0.049*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C11</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0932 (2)</td><td class="tabledata" >0.5116 (2)</td><td class="tabledata" >0.1878 (2)</td><td class="tabledata" >0.0487 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H11A</td><td class="tabledata" ><span style="font-family:Times">−</span>0.1347</td><td class="tabledata" >0.5778</td><td class="tabledata" >0.2144</td><td class="tabledata" >0.058*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C12</td><td class="tabledata" ><span style="font-family:Times">−</span>0.1158 (2)</td><td class="tabledata" >0.4263 (2)</td><td class="tabledata" >0.0587 (2)</td><td class="tabledata" >0.0497 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H12A</td><td class="tabledata" ><span style="font-family:Times">−</span>0.1732</td><td class="tabledata" >0.4336</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0035</td><td class="tabledata" >0.060*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C13</td><td class="tabledata" ><span style="font-family:Times">−</span>0.05201 (19)</td><td class="tabledata" >0.3272 (2)</td><td class="tabledata" >0.0198 (2)</td><td class="tabledata" >0.0419 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C14</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0662 (2)</td><td class="tabledata" >0.2360 (2)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.1134 (2)</td><td class="tabledata" >0.0544 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H14A</td><td class="tabledata" ><span style="font-family:Times">−</span>0.1214</td><td class="tabledata" >0.2404</td><td class="tabledata" ><span style="font-family:Times">−</span>0.1793</td><td class="tabledata" >0.065*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C15</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0016 (2)</td><td class="tabledata" >0.1441 (2)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.1458 (2)</td><td class="tabledata" >0.0538 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H15A</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0117</td><td class="tabledata" >0.0873</td><td class="tabledata" ><span style="font-family:Times">−</span>0.2335</td><td class="tabledata" >0.065*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C16</td><td class="tabledata" >0.0824 (2)</td><td class="tabledata" >0.1320 (2)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.04811 (19)</td><td class="tabledata" >0.0419 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C17</td><td class="tabledata" >0.1503 (2)</td><td class="tabledata" >0.0364 (2)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0762 (2)</td><td class="tabledata" >0.0495 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H17A</td><td class="tabledata" >0.1435</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0225</td><td class="tabledata" ><span style="font-family:Times">−</span>0.1624</td><td class="tabledata" >0.059*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C18</td><td class="tabledata" >0.2257 (2)</td><td class="tabledata" >0.0301 (2)</td><td class="tabledata" >0.0226 (2)</td><td class="tabledata" >0.0481 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H18A</td><td class="tabledata" >0.2708</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0332</td><td class="tabledata" >0.0050</td><td class="tabledata" >0.058*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C19</td><td class="tabledata" >0.23497 (19)</td><td class="tabledata" >0.11972 (19)</td><td class="tabledata" >0.1513 (2)</td><td class="tabledata" >0.0404 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H19A</td><td class="tabledata" >0.2867</td><td class="tabledata" >0.1140</td><td class="tabledata" >0.2184</td><td class="tabledata" >0.048*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C20</td><td class="tabledata" >0.09807 (17)</td><td class="tabledata" >0.21888 (18)</td><td class="tabledata" >0.08438 (18)</td><td class="tabledata" >0.0322 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C21</td><td class="tabledata" >0.03157 (17)</td><td class="tabledata" >0.32046 (18)</td><td class="tabledata" >0.11916 (18)</td><td class="tabledata" >0.0328 (4)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C22</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0099 (3)</td><td class="tabledata" >0.1695 (3)</td><td class="tabledata" >0.4730 (3)</td><td class="tabledata" >0.0630 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H22A</td><td class="tabledata" ><span style="font-family:Times">−</span>0.1049</td><td class="tabledata" >0.1314</td><td class="tabledata" >0.4615</td><td class="tabledata" >0.095*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H22B</td><td class="tabledata" >0.0331</td><td class="tabledata" >0.2215</td><td class="tabledata" >0.5646</td><td class="tabledata" >0.095*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H22C</td><td class="tabledata" >0.0276</td><td class="tabledata" >0.0984</td><td class="tabledata" >0.4346</td><td class="tabledata" >0.095*</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" >Mn1</td><td class="tabledata" >0.02964 (16)</td><td class="tabledata" >0.03098 (16)</td><td class="tabledata" >0.02770 (17)</td><td class="tabledata" >0.01230 (12)</td><td class="tabledata" >0.00583 (12)</td><td class="tabledata" >0.00973 (13)</td></tr><tr><td class="tabledata" >S1</td><td class="tabledata" >0.0417 (3)</td><td class="tabledata" >0.0368 (3)</td><td class="tabledata" >0.0306 (3)</td><td class="tabledata" >0.0196 (2)</td><td class="tabledata" >0.0053 (2)</td><td class="tabledata" >0.0085 (2)</td></tr><tr><td class="tabledata" >O1</td><td class="tabledata" >0.0404 (7)</td><td class="tabledata" >0.0346 (7)</td><td class="tabledata" >0.0434 (8)</td><td class="tabledata" >0.0181 (6)</td><td class="tabledata" >0.0034 (6)</td><td class="tabledata" >0.0060 (6)</td></tr><tr><td class="tabledata" >O2</td><td class="tabledata" >0.0435 (8)</td><td class="tabledata" >0.0426 (8)</td><td class="tabledata" >0.0310 (7)</td><td class="tabledata" >0.0208 (6)</td><td class="tabledata" >0.0029 (6)</td><td class="tabledata" >0.0030 (6)</td></tr><tr><td class="tabledata" >O3</td><td class="tabledata" >0.0562 (9)</td><td class="tabledata" >0.0466 (9)</td><td class="tabledata" >0.0550 (10)</td><td class="tabledata" >0.0260 (8)</td><td class="tabledata" >0.0250 (8)</td><td class="tabledata" >0.0208 (8)</td></tr><tr><td class="tabledata" >O4</td><td class="tabledata" >0.0320 (7)</td><td class="tabledata" >0.0576 (9)</td><td class="tabledata" >0.0558 (10)</td><td class="tabledata" >0.0166 (7)</td><td class="tabledata" >0.0104 (7)</td><td class="tabledata" >0.0320 (8)</td></tr><tr><td class="tabledata" >O1W</td><td class="tabledata" >0.0395 (8)</td><td class="tabledata" >0.0434 (8)</td><td class="tabledata" >0.0362 (8)</td><td class="tabledata" >0.0050 (6)</td><td class="tabledata" >0.0130 (6)</td><td class="tabledata" >0.0109 (7)</td></tr><tr><td class="tabledata" >Cl1</td><td class="tabledata" >0.0447 (3)</td><td class="tabledata" >0.0375 (3)</td><td class="tabledata" >0.0495 (3)</td><td class="tabledata" >0.0167 (2)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0039 (2)</td><td class="tabledata" >0.0159 (2)</td></tr><tr><td class="tabledata" >N1</td><td class="tabledata" >0.0453 (9)</td><td class="tabledata" >0.0353 (8)</td><td class="tabledata" >0.0324 (9)</td><td class="tabledata" >0.0192 (7)</td><td class="tabledata" >0.0084 (7)</td><td class="tabledata" >0.0140 (7)</td></tr><tr><td class="tabledata" >N2</td><td class="tabledata" >0.0535 (10)</td><td class="tabledata" >0.0471 (10)</td><td class="tabledata" >0.0423 (10)</td><td class="tabledata" >0.0269 (8)</td><td class="tabledata" >0.0104 (8)</td><td class="tabledata" >0.0212 (8)</td></tr><tr><td class="tabledata" >N3</td><td class="tabledata" >0.0470 (10)</td><td class="tabledata" >0.0459 (10)</td><td class="tabledata" >0.0438 (10)</td><td class="tabledata" >0.0239 (8)</td><td class="tabledata" >0.0125 (8)</td><td class="tabledata" >0.0189 (8)</td></tr><tr><td class="tabledata" >N4</td><td class="tabledata" >0.0385 (8)</td><td class="tabledata" >0.0383 (9)</td><td class="tabledata" >0.0371 (9)</td><td class="tabledata" >0.0172 (7)</td><td class="tabledata" >0.0115 (7)</td><td class="tabledata" >0.0152 (7)</td></tr><tr><td class="tabledata" >N5</td><td class="tabledata" >0.0294 (7)</td><td class="tabledata" >0.0296 (8)</td><td class="tabledata" >0.0324 (7)</td><td class="tabledata" >0.0095 (6)</td><td class="tabledata" >0.0048 (6)</td><td class="tabledata" >0.0088 (6)</td></tr><tr><td class="tabledata" >N6</td><td class="tabledata" >0.0310 (7)</td><td class="tabledata" >0.0340 (8)</td><td class="tabledata" >0.0352 (9)</td><td class="tabledata" >0.0120 (6)</td><td class="tabledata" >0.0084 (6)</td><td class="tabledata" >0.0158 (7)</td></tr><tr><td class="tabledata" >C1</td><td class="tabledata" >0.0378 (10)</td><td class="tabledata" >0.0397 (10)</td><td class="tabledata" >0.0308 (10)</td><td class="tabledata" >0.0171 (8)</td><td class="tabledata" >0.0039 (8)</td><td class="tabledata" >0.0121 (8)</td></tr><tr><td class="tabledata" >C2</td><td class="tabledata" >0.0460 (11)</td><td class="tabledata" >0.0391 (10)</td><td class="tabledata" >0.0372 (11)</td><td class="tabledata" >0.0127 (9)</td><td class="tabledata" >0.0102 (9)</td><td class="tabledata" >0.0198 (9)</td></tr><tr><td class="tabledata" >C3</td><td class="tabledata" >0.0520 (11)</td><td class="tabledata" >0.0306 (9)</td><td class="tabledata" >0.0347 (11)</td><td class="tabledata" >0.0151 (8)</td><td class="tabledata" >0.0080 (9)</td><td class="tabledata" >0.0138 (8)</td></tr><tr><td class="tabledata" >C4</td><td class="tabledata" >0.0431 (10)</td><td class="tabledata" >0.0341 (10)</td><td class="tabledata" >0.0269 (9)</td><td class="tabledata" >0.0162 (8)</td><td class="tabledata" >0.0060 (8)</td><td class="tabledata" >0.0112 (8)</td></tr><tr><td class="tabledata" >C5</td><td class="tabledata" >0.0470 (11)</td><td class="tabledata" >0.0357 (10)</td><td class="tabledata" >0.0350 (11)</td><td class="tabledata" >0.0134 (8)</td><td class="tabledata" >0.0100 (9)</td><td class="tabledata" >0.0171 (9)</td></tr><tr><td class="tabledata" >C6</td><td class="tabledata" >0.0455 (11)</td><td class="tabledata" >0.0297 (9)</td><td class="tabledata" >0.0375 (11)</td><td class="tabledata" >0.0151 (8)</td><td class="tabledata" >0.0054 (9)</td><td class="tabledata" >0.0132 (8)</td></tr><tr><td class="tabledata" >C7</td><td class="tabledata" >0.0333 (9)</td><td class="tabledata" >0.0297 (9)</td><td class="tabledata" >0.0310 (10)</td><td class="tabledata" >0.0089 (7)</td><td class="tabledata" >0.0077 (8)</td><td class="tabledata" >0.0111 (8)</td></tr><tr><td class="tabledata" >C8</td><td class="tabledata" >0.0369 (10)</td><td class="tabledata" >0.0389 (10)</td><td class="tabledata" >0.0308 (10)</td><td class="tabledata" >0.0178 (8)</td><td class="tabledata" >0.0069 (8)</td><td class="tabledata" >0.0088 (8)</td></tr><tr><td class="tabledata" >C9</td><td class="tabledata" >0.0290 (9)</td><td class="tabledata" >0.0331 (10)</td><td class="tabledata" >0.0315 (10)</td><td class="tabledata" >0.0105 (7)</td><td class="tabledata" >0.0088 (8)</td><td class="tabledata" >0.0104 (8)</td></tr><tr><td class="tabledata" >C10</td><td class="tabledata" >0.0394 (10)</td><td class="tabledata" >0.0386 (10)</td><td class="tabledata" >0.0475 (12)</td><td class="tabledata" >0.0165 (8)</td><td class="tabledata" >0.0145 (9)</td><td class="tabledata" >0.0202 (9)</td></tr><tr><td class="tabledata" >C11</td><td class="tabledata" >0.0410 (11)</td><td class="tabledata" >0.0507 (12)</td><td class="tabledata" >0.0704 (16)</td><td class="tabledata" >0.0237 (10)</td><td class="tabledata" >0.0162 (11)</td><td class="tabledata" >0.0370 (12)</td></tr><tr><td class="tabledata" >C12</td><td class="tabledata" >0.0379 (11)</td><td class="tabledata" >0.0564 (13)</td><td class="tabledata" >0.0622 (15)</td><td class="tabledata" >0.0126 (10)</td><td class="tabledata" >0.0027 (10)</td><td class="tabledata" >0.0382 (12)</td></tr><tr><td class="tabledata" >C13</td><td class="tabledata" >0.0335 (10)</td><td class="tabledata" >0.0460 (11)</td><td class="tabledata" >0.0443 (12)</td><td class="tabledata" >0.0050 (8)</td><td class="tabledata" >0.0006 (8)</td><td class="tabledata" >0.0257 (10)</td></tr><tr><td class="tabledata" >C14</td><td class="tabledata" >0.0513 (13)</td><td class="tabledata" >0.0608 (14)</td><td class="tabledata" >0.0402 (13)</td><td class="tabledata" >0.0046 (11)</td><td class="tabledata" ><span style="font-family:Times">−</span>0.0061 (10)</td><td class="tabledata" >0.0250 (11)</td></tr><tr><td class="tabledata" >C15</td><td class="tabledata" >0.0590 (13)</td><td class="tabledata" >0.0531 (13)</td><td class="tabledata" >0.0291 (11)</td><td class="tabledata" >0.0032 (11)</td><td class="tabledata" >0.0011 (10)</td><td class="tabledata" >0.0109 (10)</td></tr><tr><td class="tabledata" >C16</td><td class="tabledata" >0.0390 (10)</td><td class="tabledata" >0.0368 (10)</td><td class="tabledata" >0.0334 (11)</td><td class="tabledata" >0.0004 (8)</td><td class="tabledata" >0.0062 (8)</td><td class="tabledata" >0.0081 (9)</td></tr><tr><td class="tabledata" >C17</td><td class="tabledata" >0.0508 (12)</td><td class="tabledata" >0.0381 (11)</td><td class="tabledata" >0.0390 (12)</td><td class="tabledata" >0.0061 (9)</td><td class="tabledata" >0.0152 (10)</td><td class="tabledata" >0.0021 (9)</td></tr><tr><td class="tabledata" >C18</td><td class="tabledata" >0.0422 (11)</td><td class="tabledata" >0.0338 (11)</td><td class="tabledata" >0.0557 (14)</td><td class="tabledata" >0.0133 (9)</td><td class="tabledata" >0.0162 (10)</td><td class="tabledata" >0.0072 (10)</td></tr><tr><td class="tabledata" >C19</td><td class="tabledata" >0.0358 (10)</td><td class="tabledata" >0.0341 (10)</td><td class="tabledata" >0.0458 (12)</td><td class="tabledata" >0.0132 (8)</td><td class="tabledata" >0.0090 (9)</td><td class="tabledata" >0.0125 (9)</td></tr><tr><td class="tabledata" >C20</td><td class="tabledata" >0.0271 (8)</td><td class="tabledata" >0.0306 (9)</td><td class="tabledata" >0.0318 (10)</td><td class="tabledata" >0.0036 (7)</td><td class="tabledata" >0.0057 (7)</td><td class="tabledata" >0.0111 (8)</td></tr><tr><td class="tabledata" >C21</td><td class="tabledata" >0.0271 (8)</td><td class="tabledata" >0.0348 (10)</td><td class="tabledata" >0.0339 (10)</td><td class="tabledata" >0.0050 (7)</td><td class="tabledata" >0.0048 (7)</td><td class="tabledata" >0.0168 (8)</td></tr><tr><td class="tabledata" >C22</td><td class="tabledata" >0.0745 (16)</td><td class="tabledata" >0.0582 (15)</td><td class="tabledata" >0.0655 (17)</td><td class="tabledata" >0.0219 (13)</td><td class="tabledata" >0.0239 (13)</td><td class="tabledata" >0.0347 (12)</td></tr></table>
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- <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">
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