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- <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="./at2638.pdf"><img src="../../../../../graphics/pdfborder.gif" alt="pdf version" align="top" border="0"/></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2638sup1"><img src="../../../../../graphics/cifborder.gif" alt="cif file" align="top" border="0"/></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2638sup1&Qmime=cif">
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- <p class="scheme"><img src="./at2638contents.gif" alt="at2638 scheme"/></p>
- <div class="bibline">
- <p><i>Acta Cryst.</i> (2008). E<b>64</b>,
- o2110 [ <a title="Open URL link" href="http://dx.doi.org/10.1107/S1600536808032406">doi:10.1107/S1600536808032406</a>
- ]</p>
- </div>
- <h3>4-[3-(4-Nitrophenoxy)propoxy]aniline</h3>
- <h3><a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Zheng,%20L.-M.">
- L.-M. Zheng</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Wei,%20X.">
- X. Wei</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Peng,%20X.-R.">
- X.-R. Peng</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Zeng,%20J.-P.">
- J.-P. Zeng</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Zhang,%20Y.-Q.">
- Y.-Q. Zhang</a></h3>
- <div class="abstract"><a id="abstract" name="abstract"/>
- <div class="heading2">Abstract <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
- </div>
- <!-- endheading2div -->
- <p>The molecules of the title compound, C<span class="inf"><sub>15</sub></span>H<span class="inf"><sub>16</sub></span>N<span class="inf"><sub>2</sub></span>O<span class="inf"><sub>4</sub></span>, are linked <span class="it"><i>via</i></span> N-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif"/>O hydrogen bonds, forming
- undulating one-dimensional chains. Adjacent chains are linked by
- weak C-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif"/><img alt="[pi]" border="0" src="/logos/entities/pi_rmgif.gif"/> interactions, forming a
- three-dimensional network.</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">4-[3-(4-Nitrophenoxy)propoxy]aniline</a>
- <ul>
- <li><a title="Crystal data" href="#crystaldata1">Crystal
- data</a></li>
- <li><a title="Data collection" href="#datacollection1">Data
- collection</a></li>
- <li><a title="Refinement data" href="#refinementdata1">Refinement
- data</a></li>
- <li class="specialdetails"><a title="Special details" href="#specialdetails1">Special details</a></li>
- <li class="licoords"><a title="Fractional atomic coordinates" href="#fractionalatomiccoordinates1">Fractional atomic
- coordinates</a></li>
- <li class="liadps"><a title="Atomic displacement parameters" href="#atomicdisplacement1">Atomic displacement parameters</a></li>
- <li class="ligeomlong"><a title="Geometric parameters" href="#geometricparameters1">Geometric parameters</a></li>
- <li class="lihbondslong"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
- <li class="lihbondsshort"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
- </ul>
- </li>
- <li class="acknowledgements"><a title="Acknowledgements" href="#acknowledgements">Acknowledgements</a></li>
- <li class="publreferences"><a title="References" href="#publreferences">References</a></li>
- </ul>
- </div>
- <!-- endcontentslistdiv -->
- <div class="comment"><a id="comment" name="comment"/>
- <div class="heading2">Comment <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
- </div>
- <!-- endheading2div -->
- <p>As part of our ongoing investigation on bibenzene compound, we
- present the crystal structure of the title compound (I) containing
- multiple functional groups that can develop strong interactions
- with cucurbit[<i>n</i>]urils (CB[<i>n</i>]) (Freeman <i>et al.</i>,
- 1981; Day & Arnold, 2000; Day <i>et al.</i>, 2002; Kim <i>et
- al.</i>, 2000)</p>
- <p>The crystal structure of (I) is shown in Fig.1. Two phenyl rings
- were linked by ethereal chain forming a non-coplanar structure and
- the dihedral angle between two phenyl ring is 26.13 (9)
- Å. Molecules are linked <i>via</i> N2-H2B···O1
- hydrogen bonds forming a undulant one-dimensional chains (Fig. 2)
- and adjacent chains are linked by C-H···<span style="font-family:Times">?</span> interaction forming a
- three-dimensional framework (Table 1, <i>Cg</i>1 and <i>Cg</i>2 are
- centroids of the phenyl ring (C1-C6) and (C10-C15),
- respectively).</p>
- </div>
- <!-- endcommentdiv -->
- <div class="relatedliterature"><a id="relatedliterature" name="relatedliterature"/>
- <div class="heading2">Related literature <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
- </div>
- <!-- endheading2div -->
- <p>For general background, see: Day & Arnold (2000); Day <i>et
- al.</i> (2002); Freeman <i>et al.</i> (1981); Kim <i>et al.</i>
- (2000). <i>Cg</i>1 and <i>Cg</i>2 are the centroids of the C1-C6
- and C10-C15 phenyl rings, respectively</p>
- </div>
- <!-- endrelatedliteraturediv -->
- <div class="experimental"><a id="experimental" name="experimental"/>
- <div class="heading2">Experimental <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
- </div>
- <!-- endheading2div -->
- <p><i>P</i>-toluenesulfonyl chloride (7.62 g, 40 mmol) was added
- slowly, whilst stirring, to a pyridine solution (50 ml) containing
- 1,3-propanediol (1.52 g, 20 mmol). The mixture was stirred for
- about 4 h in the range of 268 K - 278 K. Water (40 ml) was added to
- the resulting solution, the precipitate was collected by
- filtration, the solid product was crystallized using ethanol. The
- solid product (6.85 g, 20 mmol) dissolved in DMF (100 ml)
- containing K<sub>2</sub>CO<sub>3</sub> (2 g), <i>p</i>-nitrophenol
- (0.54 g, 4 mmol) was added slowly, to the DMF(100 ml) solution, and
- the mixture was heated at 353 K for 24 h, and then the solvent was
- removed into water and filtered, the residue was washed with water,
- and 1,3-bis(-nitrylphenoxy)-propane was obtained. Hydrazine (30
- g,80%) was added slowly to a stirred solution of ethanol (50 ml)
- containing 1,4-bis(-nitrylphenoxy)-propane (3.12 g, 10 mmol),
- FeCl<sub>3</sub>.6H<sub>2</sub>O (0.8 g) and active carbon (1.8 g)
- at 348 K for 5 h, and then the solvent was filtered, the solid
- product was crystallized using ethanol, Single crystals of (I) were
- obtained after a week.</p>
- </div>
- <!-- endexperimentaldiv -->
- <div class="refinement"><a id="refinement" name="refinement"/>
- <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 and refined as
- riding, with C-H = 0.97 Å (methylene) and 0.93 Å
- (aromatic), N-H = 0.861 Å, and <i>U</i><sub>iso</sub>(H) =
- 1.2<i>U</i><sub>eq</sub>(C,<i>N</i>).</p>
- </div>
- <!-- endrefinementdiv -->
- <div class="computingdetails"><a id="computingdetails" name="computingdetails"/>
- <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, 2005); cell refinement:
- <i>SAINT</i> (Bruker, 2005); data reduction: <i>SAINT</i> (Bruker,
- 2005); program(s) used to solve structure: <i>SHELXS97</i>
- (Sheldrick, 2008); program(s) used to refine structure:
- <i>SHELXL97</i> (Sheldrick, 2008); molecular graphics: <i>ORTEP-3
- for Windows</i> (Farrugia, 1997); software used to prepare material
- for publication: <i>WinGX</i> (Farrugia, 1999).</p>
- </div>
- <!-- endcomputingdetailsdiv -->
- <div class="schemes"><a href="./at2638scheme1.gif"/></div>
- <!-- endschemesdiv -->
- <div class="figures"><a id="figures" name="figures"/>
- <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/></colgroup>
- <tr>
- <td class="nodecs" align="center" width="110"><a href="./at2638fig1.html"><img width="100" src="./at2638fig1thm.gif" alt="[Figure 1]" align="middle"/></a> </td>
- <td class="nodecs" valign="middle">Fig. 1. The molecular structure
- of (I), showing the atom-labelling scheme. Displacement ellipsoids
- are drawn at the 30% probability level. </td>
- </tr>
- <tr>
- <td class="nodecs" align="center" width="110"><a href="./at2638fig2.html"><img width="100" src="./at2638fig2thm.gif" alt="[Figure 2]" align="middle"/></a> </td>
- <td class="nodecs" valign="middle">Fig. 2. Packing diagram of (I).
- Hydrogen bonds are shown as dashed lines. </td>
- </tr>
- </table>
- </div>
- <!-- endfiguresdiv -->
- <div class="datablock1">
- <div class="heading2"><a id="chemicalname1" name="chemicalname1"/>4-[3-(4-Nitrophenoxy)propoxy]aniline <span class="toplink"><a class="buttons" href="#top">top</a></span>
- <!-- endtoplinkspan -->
- </div>
- <!-- endheading2div -->
- <div class="tablewrapcrystaldatalong"><a id="crystaldata1" name="crystaldata1"/><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 width="50%"/></colgroup>
- <tr>
- <td width="50%" class="tabledata">
- C<sub>15</sub>H<sub>16</sub>N<sub>2</sub>O<sub>4</sub></td>
- <td width="50%" class="tabledata"><i>F</i><sub>000</sub> =
- 1216</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>M</i><i><sub>r</sub></i> =
- 288.30</td>
- <td width="50%" class="tabledata"><i>D</i><sub>x</sub> = 1.341 Mg
- m<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">Orthorhombic,
- <i>P</i><i>c</i><i>c</i><i>n</i></td>
- <td width="50%" class="tabledata">Mo <i>K</i><span style="font-family:Times">?</span> radiation, <span style="font-family:Times">?</span> = 0.71073 Å</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">Hall symbol: -P 2ab 2ac</td>
- <td width="50%" class="tabledata">Cell parameters from 2509
- reflections</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>a</i> = 10.808 (8) Å</td>
- <td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 2.0-25.0º</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>b</i> = 34.79 (3) Å</td>
- <td width="50%" class="tabledata">µ = 0.10 mm<span style="font-family:Times"><sup>?</sup></span><sup>1</sup></td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>c</i> = 7.596 (6) Å</td>
- <td width="50%" class="tabledata"><i>T</i> = 298 K</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>V</i> = 2857 (4)
- Å<sup>3</sup></td>
- <td width="50%" class="tabledata">Prism, brown</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>Z</i> = 8</td>
- <td width="50%" class="tabledata">0.23 × 0.19 × 0.16
- mm</td>
- </tr>
- </table>
- <!-- endtabledatatable -->
- </div>
- <!-- endtablewrapcrystaldatalongdiv -->
- <div class="tablewrapdatacollectionlong"><a id="datacollection1" name="datacollection1"/><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 width="50%"/></colgroup>
- <tr>
- <td width="50%" class="tabledata">Bruker APEXII CCD
- area-detector<br/>
- diffractometer</td>
- <td width="50%" class="tabledata">2509 independent reflections</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">Radiation source: fine-focus
- sealed tube</td>
- <td width="50%" class="tabledata">1554 reflections with <i>I</i>
- > 2<span style="font-family:Times">?</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> =
- 0.065</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>T</i> = 298 K</td>
- <td width="50%" class="tabledata"><span style="font-family:Times">?</span><sub>max</sub> =
- 25.0º</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><span style="font-family:Times">?</span> and <span style="font-family:Times">?</span> scans</td>
- <td width="50%" class="tabledata"><span style="font-family:Times">?</span><sub>min</sub> =
- 2.0º</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">Absorption correction:
- multi-scan<br/>
- (SADABS; Bruker, 2005)</td>
- <td width="50%" class="tabledata"><i>h</i> = <span style="font-family:Times">?</span>12?12</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>T</i><sub>min</sub> = 0.978,
- <i>T</i><sub>max</sub> = 0.984</td>
- <td width="50%" class="tabledata"><i>k</i> = <span style="font-family:Times">?</span>37?41</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">17736 measured reflections</td>
- <td width="50%" class="tabledata"><i>l</i> = <span style="font-family:Times">?</span>8?9</td>
- </tr>
- </table>
- <!-- endtabledatatable -->
- </div>
- <!-- endtablewrapdatacollectionlongdiv -->
- <div class="tablewraprefinementdatalong"><a id="refinementdata1" name="refinementdata1"/><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 width="50%"/></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">?</span>(<i>F</i><sup>2</sup>)] =
- 0.046</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>) =
- 0.126</td>
- <td width="50%" class="tabledata"> <i>w</i> = 1/[<span style="font-family:Times">?</span><sup>2</sup>(<i>F</i><sub>o</sub><sup>
- 2</sup>) + (0.0596<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> = 1.05</td>
- <td width="50%" class="tabledata">(?/<span style="font-family:Times">?</span>)<sub>max</sub> = 0.001</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">2509 reflections</td>
- <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>max</sub> = 0.25 e
- Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">190 parameters</td>
- <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>min</sub> = <span style="font-family:Times">?</span>0.16 e Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">Primary atom site location:
- structure-invariant direct methods</td>
- <td width="50%" class="tabledata">Extinction correction: none</td>
- </tr>
- </table>
- <!-- endtabledatatable -->
- </div>
- <!-- endtablewraprefinementdatalongdiv -->
- <div class="tablewrapcrystaldatashort"><a id="crystaldata1" name="crystaldata1"/><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 width="50%"/></colgroup>
- <tr>
- <td width="50%" class="tabledata">
- C<sub>15</sub>H<sub>16</sub>N<sub>2</sub>O<sub>4</sub></td>
- <td width="50%" class="tabledata"><i>V</i> = 2857 (4)
- Å<sup>3</sup></td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>M</i><i><sub>r</sub></i> =
- 288.30</td>
- <td width="50%" class="tabledata"><i>Z</i> = 8</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">Orthorhombic,
- <i>P</i><i>c</i><i>c</i><i>n</i></td>
- <td width="50%" class="tabledata">Mo <i>K</i><span style="font-family:Times">?</span></td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>a</i> = 10.808 (8) Å</td>
- <td width="50%" class="tabledata">µ = 0.10 mm<span style="font-family:Times"><sup>?</sup></span><sup>1</sup></td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>b</i> = 34.79 (3) Å</td>
- <td width="50%" class="tabledata"><i>T</i> = 298 K</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>c</i> = 7.596 (6) Å</td>
- <td width="50%" class="tabledata">0.23 × 0.19 × 0.16
- mm</td>
- </tr>
- </table>
- <!-- endtabledatatable -->
- </div>
- <!-- endtablewrapcrystaldatashortdiv -->
- <div class="tablewrapdatacollectionshort"><a id="datacollection1" name="datacollection1"/><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 width="50%"/></colgroup>
- <tr>
- <td width="50%" class="tabledata">Bruker APEXII CCD
- area-detector<br/>
- diffractometer</td>
- <td width="50%" class="tabledata">2509 independent reflections</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">Absorption correction:
- multi-scan<br/>
- (SADABS; Bruker, 2005)</td>
- <td width="50%" class="tabledata">1554 reflections with <i>I</i>
- > 2<span style="font-family:Times">?</span>(<i>I</i>)</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>T</i><sub>min</sub> = 0.978,
- <i>T</i><sub>max</sub> = 0.984</td>
- <td width="50%" class="tabledata"><i>R</i><sub>int</sub> =
- 0.065</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">17736 measured reflections</td>
- <td width="50%" class="tabledata"/>
- </tr>
- </table>
- <!-- endtabledatatable -->
- </div>
- <!-- endtablewrapdatacollectionshortdiv -->
- <div class="tablewraprefinementdatashort"><a id="refinementdata1" name="refinementdata1"/><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 width="50%"/></colgroup>
- <tr>
- <td width="50%" class="tabledata"><i>R</i>[<i>F</i><sup>2</sup>
- > 2<span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>)] =
- 0.046</td>
- <td width="50%" class="tabledata">190 parameters</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>wR</i>(<i>F</i><sup>2</sup>) =
- 0.126</td>
- <td width="50%" class="tabledata">H-atom parameters
- constrained</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>S</i> = 1.05</td>
- <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>max</sub> = 0.25 e
- Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">2509 reflections</td>
- <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>min</sub> = <span style="font-family:Times">?</span>0.16 e Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
- </tr>
- </table>
- <!-- endtabledatatable -->
- </div>
- <!-- endtablewraprefinementdatashortdiv -->
- <div class="specialdetails"><a id="specialdetails1" name="specialdetails1"/><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">?</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>
- <!-- endspecialdetailsdiv -->
- <div class="tablewrapcoords"><a id="fractionalatomiccoordinates1" name="fractionalatomiccoordinates1"/> <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 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"/>
- </tr>
- <tr>
- <td class="tabledata">C1</td>
- <td class="tabledata">0.3694 (2)</td>
- <td class="tabledata">0.52612 (6)</td>
- <td class="tabledata">0.2758 (3)</td>
- <td class="tabledata">0.0531 (6)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C2</td>
- <td class="tabledata">0.4692 (2)</td>
- <td class="tabledata">0.54418 (6)</td>
- <td class="tabledata">0.1976 (3)</td>
- <td class="tabledata">0.0587 (6)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H2</td>
- <td class="tabledata">0.5427</td>
- <td class="tabledata">0.5308</td>
- <td class="tabledata">0.1793</td>
- <td class="tabledata">0.070*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C3</td>
- <td class="tabledata">0.2592 (2)</td>
- <td class="tabledata">0.54512 (6)</td>
- <td class="tabledata">0.3021 (3)</td>
- <td class="tabledata">0.0575 (6)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H3</td>
- <td class="tabledata">0.1926</td>
- <td class="tabledata">0.5326</td>
- <td class="tabledata">0.3541</td>
- <td class="tabledata">0.069*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C4</td>
- <td class="tabledata">0.4590 (2)</td>
- <td class="tabledata">0.58237 (6)</td>
- <td class="tabledata">0.1467 (3)</td>
- <td class="tabledata">0.0528 (6)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H4</td>
- <td class="tabledata">0.5259</td>
- <td class="tabledata">0.5949</td>
- <td class="tabledata">0.0950</td>
- <td class="tabledata">0.063*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C5</td>
- <td class="tabledata">0.2486 (2)</td>
- <td class="tabledata">0.58278 (6)</td>
- <td class="tabledata">0.2507 (3)</td>
- <td class="tabledata">0.0556 (6)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H5</td>
- <td class="tabledata">0.1743</td>
- <td class="tabledata">0.5957</td>
- <td class="tabledata">0.2676</td>
- <td class="tabledata">0.067*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C6</td>
- <td class="tabledata">0.3483 (2)</td>
- <td class="tabledata">0.60180 (6)</td>
- <td class="tabledata">0.1735 (3)</td>
- <td class="tabledata">0.0468 (5)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C7</td>
- <td class="tabledata">0.4269 (2)</td>
- <td class="tabledata">0.66196 (6)</td>
- <td class="tabledata">0.0598 (3)</td>
- <td class="tabledata">0.0540 (6)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H7A</td>
- <td class="tabledata">0.4487</td>
- <td class="tabledata">0.6531</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0571</td>
- <td class="tabledata">0.065*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H7B</td>
- <td class="tabledata">0.4994</td>
- <td class="tabledata">0.6600</td>
- <td class="tabledata">0.1346</td>
- <td class="tabledata">0.065*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C8</td>
- <td class="tabledata">0.3816 (2)</td>
- <td class="tabledata">0.70308 (6)</td>
- <td class="tabledata">0.0527 (3)</td>
- <td class="tabledata">0.0577 (6)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H8A</td>
- <td class="tabledata">0.3102</td>
- <td class="tabledata">0.7046</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0244</td>
- <td class="tabledata">0.069*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H8B</td>
- <td class="tabledata">0.3558</td>
- <td class="tabledata">0.7110</td>
- <td class="tabledata">0.1695</td>
- <td class="tabledata">0.069*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C9</td>
- <td class="tabledata">0.4804 (2)</td>
- <td class="tabledata">0.73000 (5)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0131 (3)</td>
- <td class="tabledata">0.0539 (6)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H9A</td>
- <td class="tabledata">0.5580</td>
- <td class="tabledata">0.7249</td>
- <td class="tabledata">0.0468</td>
- <td class="tabledata">0.065*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H9B</td>
- <td class="tabledata">0.4929</td>
- <td class="tabledata">0.7264</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.1384</td>
- <td class="tabledata">0.065*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C10</td>
- <td class="tabledata">0.5238 (2)</td>
- <td class="tabledata">0.79809 (6)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0124 (3)</td>
- <td class="tabledata">0.0459 (5)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C11</td>
- <td class="tabledata">0.6378 (2)</td>
- <td class="tabledata">0.79332 (6)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0955 (3)</td>
- <td class="tabledata">0.0507 (6)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H11</td>
- <td class="tabledata">0.6630</td>
- <td class="tabledata">0.7690</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.1311</td>
- <td class="tabledata">0.061*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C12</td>
- <td class="tabledata">0.4878 (2)</td>
- <td class="tabledata">0.83474 (6)</td>
- <td class="tabledata">0.0389 (3)</td>
- <td class="tabledata">0.0493 (6)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H12</td>
- <td class="tabledata">0.4117</td>
- <td class="tabledata">0.8383</td>
- <td class="tabledata">0.0935</td>
- <td class="tabledata">0.059*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C13</td>
- <td class="tabledata">0.7136 (2)</td>
- <td class="tabledata">0.82491 (6)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.1252 (3)</td>
- <td class="tabledata">0.0534 (6)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H13</td>
- <td class="tabledata">0.7894</td>
- <td class="tabledata">0.8214</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.1808</td>
- <td class="tabledata">0.064*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C14</td>
- <td class="tabledata">0.5645 (2)</td>
- <td class="tabledata">0.86604 (6)</td>
- <td class="tabledata">0.0094 (3)</td>
- <td class="tabledata">0.0512 (6)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H14</td>
- <td class="tabledata">0.5393</td>
- <td class="tabledata">0.8903</td>
- <td class="tabledata">0.0455</td>
- <td class="tabledata">0.061*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C15</td>
- <td class="tabledata">0.6788 (2)</td>
- <td class="tabledata">0.86171 (6)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0736 (3)</td>
- <td class="tabledata">0.0487 (5)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">N1</td>
- <td class="tabledata">0.3792 (2)</td>
- <td class="tabledata">0.48636 (6)</td>
- <td class="tabledata">0.3322 (3)</td>
- <td class="tabledata">0.0763 (7)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">N2</td>
- <td class="tabledata">0.75855 (17)</td>
- <td class="tabledata">0.89324 (5)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0993 (3)</td>
- <td class="tabledata">0.0694 (6)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H2A</td>
- <td class="tabledata">0.8298</td>
- <td class="tabledata">0.8898</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.1474</td>
- <td class="tabledata">0.083*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H2B</td>
- <td class="tabledata">0.7361</td>
- <td class="tabledata">0.9159</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0669</td>
- <td class="tabledata">0.083*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">O1</td>
- <td class="tabledata">0.29183 (19)</td>
- <td class="tabledata">0.47143 (5)</td>
- <td class="tabledata">0.4107 (3)</td>
- <td class="tabledata">0.1127 (8)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">O2</td>
- <td class="tabledata">0.4737 (2)</td>
- <td class="tabledata">0.46834 (5)</td>
- <td class="tabledata">0.3007 (4)</td>
- <td class="tabledata">0.1200 (9)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">O3</td>
- <td class="tabledata">0.32733 (13)</td>
- <td class="tabledata">0.63919 (4)</td>
- <td class="tabledata">0.1305 (2)</td>
- <td class="tabledata">0.0590 (4)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">O4</td>
- <td class="tabledata">0.44110 (13)</td>
- <td class="tabledata">0.76862 (4)</td>
- <td class="tabledata">0.0214 (2)</td>
- <td class="tabledata">0.0570 (4)</td>
- <td class="tabledata"/>
- </tr>
- </table>
- </div>
- <!-- endtablewrapcoordsdiv -->
- <div class="tablewrapadps"><a id="atomicdisplacement1" name="atomicdisplacement1"/> <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 class="tabledata"><i>U</i><sup>11</sup></td>
- <td class="tabledata"><i>U</i><sup>22</sup></td>
- <td class="tabledata"><i>U</i><sup>33</sup></td>
- <td class="tabledata"><i>U</i><sup>12</sup></td>
- <td class="tabledata"><i>U</i><sup>13</sup></td>
- <td class="tabledata"><i>U</i><sup>23</sup></td>
- </tr>
- <tr>
- <td class="tabledata">C1</td>
- <td class="tabledata">0.0549 (15)</td>
- <td class="tabledata">0.0357 (14)</td>
- <td class="tabledata">0.0687 (15)</td>
- <td class="tabledata">0.0006 (11)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0019 (12)</td>
- <td class="tabledata">0.0067 (11)</td>
- </tr>
- <tr>
- <td class="tabledata">C2</td>
- <td class="tabledata">0.0491 (15)</td>
- <td class="tabledata">0.0477 (15)</td>
- <td class="tabledata">0.0793 (17)</td>
- <td class="tabledata">0.0004 (12)</td>
- <td class="tabledata">0.0011 (12)</td>
- <td class="tabledata">0.0025 (12)</td>
- </tr>
- <tr>
- <td class="tabledata">C3</td>
- <td class="tabledata">0.0561 (16)</td>
- <td class="tabledata">0.0499 (15)</td>
- <td class="tabledata">0.0664 (15)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0045 (12)</td>
- <td class="tabledata">0.0055 (12)</td>
- <td class="tabledata">0.0072 (12)</td>
- </tr>
- <tr>
- <td class="tabledata">C4</td>
- <td class="tabledata">0.0490 (14)</td>
- <td class="tabledata">0.0455 (14)</td>
- <td class="tabledata">0.0640 (15)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0046 (11)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0003 (11)</td>
- <td class="tabledata">0.0053 (11)</td>
- </tr>
- <tr>
- <td class="tabledata">C5</td>
- <td class="tabledata">0.0505 (15)</td>
- <td class="tabledata">0.0487 (15)</td>
- <td class="tabledata">0.0677 (15)</td>
- <td class="tabledata">0.0011 (12)</td>
- <td class="tabledata">0.0070 (12)</td>
- <td class="tabledata">0.0050 (12)</td>
- </tr>
- <tr>
- <td class="tabledata">C6</td>
- <td class="tabledata">0.0545 (14)</td>
- <td class="tabledata">0.0361 (13)</td>
- <td class="tabledata">0.0496 (13)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0013 (11)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0073 (11)</td>
- <td class="tabledata">0.0021 (10)</td>
- </tr>
- <tr>
- <td class="tabledata">C7</td>
- <td class="tabledata">0.0594 (15)</td>
- <td class="tabledata">0.0428 (14)</td>
- <td class="tabledata">0.0598 (14)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0065 (11)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0049 (12)</td>
- <td class="tabledata">0.0052 (10)</td>
- </tr>
- <tr>
- <td class="tabledata">C8</td>
- <td class="tabledata">0.0602 (15)</td>
- <td class="tabledata">0.0445 (14)</td>
- <td class="tabledata">0.0684 (15)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0038 (11)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0088 (12)</td>
- <td class="tabledata">0.0069 (11)</td>
- </tr>
- <tr>
- <td class="tabledata">C9</td>
- <td class="tabledata">0.0666 (16)</td>
- <td class="tabledata">0.0383 (13)</td>
- <td class="tabledata">0.0566 (14)</td>
- <td class="tabledata">0.0025 (11)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0009 (11)</td>
- <td class="tabledata">0.0040 (10)</td>
- </tr>
- <tr>
- <td class="tabledata">C10</td>
- <td class="tabledata">0.0493 (14)</td>
- <td class="tabledata">0.0380 (13)</td>
- <td class="tabledata">0.0504 (12)</td>
- <td class="tabledata">0.0008 (11)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0028 (10)</td>
- <td class="tabledata">0.0031 (10)</td>
- </tr>
- <tr>
- <td class="tabledata">C11</td>
- <td class="tabledata">0.0524 (14)</td>
- <td class="tabledata">0.0404 (13)</td>
- <td class="tabledata">0.0594 (14)</td>
- <td class="tabledata">0.0082 (11)</td>
- <td class="tabledata">0.0000 (12)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0023 (10)</td>
- </tr>
- <tr>
- <td class="tabledata">C12</td>
- <td class="tabledata">0.0513 (14)</td>
- <td class="tabledata">0.0453 (14)</td>
- <td class="tabledata">0.0514 (13)</td>
- <td class="tabledata">0.0054 (11)</td>
- <td class="tabledata">0.0031 (10)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0005 (10)</td>
- </tr>
- <tr>
- <td class="tabledata">C13</td>
- <td class="tabledata">0.0493 (14)</td>
- <td class="tabledata">0.0524 (15)</td>
- <td class="tabledata">0.0584 (14)</td>
- <td class="tabledata">0.0026 (11)</td>
- <td class="tabledata">0.0019 (11)</td>
- <td class="tabledata">0.0001 (11)</td>
- </tr>
- <tr>
- <td class="tabledata">C14</td>
- <td class="tabledata">0.0615 (15)</td>
- <td class="tabledata">0.0391 (13)</td>
- <td class="tabledata">0.0530 (14)</td>
- <td class="tabledata">0.0025 (11)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0022 (12)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0065 (10)</td>
- </tr>
- <tr>
- <td class="tabledata">C15</td>
- <td class="tabledata">0.0500 (14)</td>
- <td class="tabledata">0.0465 (14)</td>
- <td class="tabledata">0.0495 (12)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0027 (11)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0038 (11)</td>
- <td class="tabledata">0.0005 (10)</td>
- </tr>
- <tr>
- <td class="tabledata">N1</td>
- <td class="tabledata">0.0723 (17)</td>
- <td class="tabledata">0.0485 (15)</td>
- <td class="tabledata">0.1081 (18)</td>
- <td class="tabledata">0.0008 (12)</td>
- <td class="tabledata">0.0043 (14)</td>
- <td class="tabledata">0.0138 (12)</td>
- </tr>
- <tr>
- <td class="tabledata">N2</td>
- <td class="tabledata">0.0672 (13)</td>
- <td class="tabledata">0.0544 (13)</td>
- <td class="tabledata">0.0867 (15)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0160 (11)</td>
- <td class="tabledata">0.0080 (11)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0116 (11)</td>
- </tr>
- <tr>
- <td class="tabledata">O1</td>
- <td class="tabledata">0.0956 (16)</td>
- <td class="tabledata">0.0661 (13)</td>
- <td class="tabledata">0.176 (2)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0062 (11)</td>
- <td class="tabledata">0.0244 (15)</td>
- <td class="tabledata">0.0501 (13)</td>
- </tr>
- <tr>
- <td class="tabledata">O2</td>
- <td class="tabledata">0.0921 (15)</td>
- <td class="tabledata">0.0634 (14)</td>
- <td class="tabledata">0.205 (3)</td>
- <td class="tabledata">0.0244 (12)</td>
- <td class="tabledata">0.0344 (16)</td>
- <td class="tabledata">0.0389 (14)</td>
- </tr>
- <tr>
- <td class="tabledata">O3</td>
- <td class="tabledata">0.0557 (9)</td>
- <td class="tabledata">0.0410 (9)</td>
- <td class="tabledata">0.0805 (11)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0021 (7)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0004 (8)</td>
- <td class="tabledata">0.0110 (8)</td>
- </tr>
- <tr>
- <td class="tabledata">O4</td>
- <td class="tabledata">0.0583 (10)</td>
- <td class="tabledata">0.0381 (9)</td>
- <td class="tabledata">0.0745 (11)</td>
- <td class="tabledata">0.0006 (8)</td>
- <td class="tabledata">0.0061 (8)</td>
- <td class="tabledata">0.0040 (7)</td>
- </tr>
- </table>
- </div>
- <!-- endtablewrapadpsdiv -->
- <div class="tablewrapgeomlong"><a id="geometricparameters1" name="geometricparameters1"/> <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 width="20%"/>
- <col width="30%"/>
- <col width="20%"/></colgroup>
- <tr>
- <td width="30%" class="tabledata">C1-C3</td>
- <td width="20%" class="tabledata">1.377 (3)</td>
- <td width="30%" class="tabledata">C9-O4</td>
- <td width="20%" class="tabledata">1.433 (2)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C1-C2</td>
- <td width="20%" class="tabledata">1.383 (3)</td>
- <td width="30%" class="tabledata">C9-H9A</td>
- <td width="20%" class="tabledata">0.9700</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C1-N1</td>
- <td width="20%" class="tabledata">1.453 (3)</td>
- <td width="30%" class="tabledata">C9-H9B</td>
- <td width="20%" class="tabledata">0.9700</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C2-C4</td>
- <td width="20%" class="tabledata">1.388 (3)</td>
- <td width="30%" class="tabledata">C10-O4</td>
- <td width="20%" class="tabledata">1.385 (2)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C2-H2</td>
- <td width="20%" class="tabledata">0.9300</td>
- <td width="30%" class="tabledata">C10-C12</td>
- <td width="20%" class="tabledata">1.389 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C3-C5</td>
- <td width="20%" class="tabledata">1.372 (3)</td>
- <td width="30%" class="tabledata">C10-C11</td>
- <td width="20%" class="tabledata">1.393 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C3-H3</td>
- <td width="20%" class="tabledata">0.9300</td>
- <td width="30%" class="tabledata">C11-C13</td>
- <td width="20%" class="tabledata">1.390 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C4-C6</td>
- <td width="20%" class="tabledata">1.390 (3)</td>
- <td width="30%" class="tabledata">C11-H11</td>
- <td width="20%" class="tabledata">0.9300</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C4-H4</td>
- <td width="20%" class="tabledata">0.9300</td>
- <td width="30%" class="tabledata">C12-C14</td>
- <td width="20%" class="tabledata">1.387 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C5-C6</td>
- <td width="20%" class="tabledata">1.394 (3)</td>
- <td width="30%" class="tabledata">C12-H12</td>
- <td width="20%" class="tabledata">0.9300</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C5-H5</td>
- <td width="20%" class="tabledata">0.9300</td>
- <td width="30%" class="tabledata">C13-C15</td>
- <td width="20%" class="tabledata">1.391 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C6-O3</td>
- <td width="20%" class="tabledata">1.361 (3)</td>
- <td width="30%" class="tabledata">C13-H13</td>
- <td width="20%" class="tabledata">0.9300</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C7-O3</td>
- <td width="20%" class="tabledata">1.440 (2)</td>
- <td width="30%" class="tabledata">C14-C15</td>
- <td width="20%" class="tabledata">1.394 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C7-C8</td>
- <td width="20%" class="tabledata">1.513 (3)</td>
- <td width="30%" class="tabledata">C14-H14</td>
- <td width="20%" class="tabledata">0.9300</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C7-H7A</td>
- <td width="20%" class="tabledata">0.9700</td>
- <td width="30%" class="tabledata">C15-N2</td>
- <td width="20%" class="tabledata">1.409 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C7-H7B</td>
- <td width="20%" class="tabledata">0.9700</td>
- <td width="30%" class="tabledata">N1-O2</td>
- <td width="20%" class="tabledata">1.221 (2)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C8-C9</td>
- <td width="20%" class="tabledata">1.506 (3)</td>
- <td width="30%" class="tabledata">N1-O1</td>
- <td width="20%" class="tabledata">1.232 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C8-H8A</td>
- <td width="20%" class="tabledata">0.9700</td>
- <td width="30%" class="tabledata">N2-H2A</td>
- <td width="20%" class="tabledata">0.8600</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C8-H8B</td>
- <td width="20%" class="tabledata">0.9700</td>
- <td width="30%" class="tabledata">N2-H2B</td>
- <td width="20%" class="tabledata">0.8600</td>
- </tr>
- <tr>
- <td width="25%" class="tabledata"/>
- <td width="25%" class="tabledata"/>
- <td width="25%" class="tabledata"/>
- <td width="25%" class="tabledata"/>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C3-C1-C2</td>
- <td width="20%" class="tabledata">121.3 (2)</td>
- <td width="30%" class="tabledata">O4-C9-H9A</td>
- <td width="20%" class="tabledata">110.1</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C3-C1-N1</td>
- <td width="20%" class="tabledata">118.6 (2)</td>
- <td width="30%" class="tabledata">C8-C9-H9A</td>
- <td width="20%" class="tabledata">110.1</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C2-C1-N1</td>
- <td width="20%" class="tabledata">120.1 (2)</td>
- <td width="30%" class="tabledata">O4-C9-H9B</td>
- <td width="20%" class="tabledata">110.1</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C1-C2-C4</td>
- <td width="20%" class="tabledata">119.5 (2)</td>
- <td width="30%" class="tabledata">C8-C9-H9B</td>
- <td width="20%" class="tabledata">110.1</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C1-C2-H2</td>
- <td width="20%" class="tabledata">120.2</td>
- <td width="30%" class="tabledata">H9A-C9-H9B</td>
- <td width="20%" class="tabledata">108.4</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C4-C2-H2</td>
- <td width="20%" class="tabledata">120.2</td>
- <td width="30%" class="tabledata">O4-C10-C12</td>
- <td width="20%" class="tabledata">116.53 (19)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C5-C3-C1</td>
- <td width="20%" class="tabledata">119.3 (2)</td>
- <td width="30%" class="tabledata">O4-C10-C11</td>
- <td width="20%" class="tabledata">124.51 (19)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C5-C3-H3</td>
- <td width="20%" class="tabledata">120.4</td>
- <td width="30%" class="tabledata">C12-C10-C11</td>
- <td width="20%" class="tabledata">119.0 (2)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C1-C3-H3</td>
- <td width="20%" class="tabledata">120.4</td>
- <td width="30%" class="tabledata">C13-C11-C10</td>
- <td width="20%" class="tabledata">120.0 (2)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C2-C4-C6</td>
- <td width="20%" class="tabledata">119.6 (2)</td>
- <td width="30%" class="tabledata">C13-C11-H11</td>
- <td width="20%" class="tabledata">120.0</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C2-C4-H4</td>
- <td width="20%" class="tabledata">120.2</td>
- <td width="30%" class="tabledata">C10-C11-H11</td>
- <td width="20%" class="tabledata">120.0</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C6-C4-H4</td>
- <td width="20%" class="tabledata">120.2</td>
- <td width="30%" class="tabledata">C14-C12-C10</td>
- <td width="20%" class="tabledata">120.5 (2)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C3-C5-C6</td>
- <td width="20%" class="tabledata">120.6 (2)</td>
- <td width="30%" class="tabledata">C14-C12-H12</td>
- <td width="20%" class="tabledata">119.7</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C3-C5-H5</td>
- <td width="20%" class="tabledata">119.7</td>
- <td width="30%" class="tabledata">C10-C12-H12</td>
- <td width="20%" class="tabledata">119.7</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C6-C5-H5</td>
- <td width="20%" class="tabledata">119.7</td>
- <td width="30%" class="tabledata">C11-C13-C15</td>
- <td width="20%" class="tabledata">121.5 (2)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O3-C6-C4</td>
- <td width="20%" class="tabledata">124.99 (19)</td>
- <td width="30%" class="tabledata">C11-C13-H13</td>
- <td width="20%" class="tabledata">119.3</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O3-C6-C5</td>
- <td width="20%" class="tabledata">115.26 (19)</td>
- <td width="30%" class="tabledata">C15-C13-H13</td>
- <td width="20%" class="tabledata">119.3</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C4-C6-C5</td>
- <td width="20%" class="tabledata">119.8 (2)</td>
- <td width="30%" class="tabledata">C12-C14-C15</td>
- <td width="20%" class="tabledata">121.17 (19)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O3-C7-C8</td>
- <td width="20%" class="tabledata">106.95 (18)</td>
- <td width="30%" class="tabledata">C12-C14-H14</td>
- <td width="20%" class="tabledata">119.4</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O3-C7-H7A</td>
- <td width="20%" class="tabledata">110.3</td>
- <td width="30%" class="tabledata">C15-C14-H14</td>
- <td width="20%" class="tabledata">119.4</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C8-C7-H7A</td>
- <td width="20%" class="tabledata">110.3</td>
- <td width="30%" class="tabledata">C13-C15-C14</td>
- <td width="20%" class="tabledata">117.81 (19)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O3-C7-H7B</td>
- <td width="20%" class="tabledata">110.3</td>
- <td width="30%" class="tabledata">C13-C15-N2</td>
- <td width="20%" class="tabledata">120.8 (2)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C8-C7-H7B</td>
- <td width="20%" class="tabledata">110.3</td>
- <td width="30%" class="tabledata">C14-C15-N2</td>
- <td width="20%" class="tabledata">121.4 (2)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">H7A-C7-H7B</td>
- <td width="20%" class="tabledata">108.6</td>
- <td width="30%" class="tabledata">O2-N1-O1</td>
- <td width="20%" class="tabledata">121.3 (2)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C9-C8-C7</td>
- <td width="20%" class="tabledata">111.73 (19)</td>
- <td width="30%" class="tabledata">O2-N1-C1</td>
- <td width="20%" class="tabledata">119.5 (2)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C9-C8-H8A</td>
- <td width="20%" class="tabledata">109.3</td>
- <td width="30%" class="tabledata">O1-N1-C1</td>
- <td width="20%" class="tabledata">119.2 (2)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C7-C8-H8A</td>
- <td width="20%" class="tabledata">109.3</td>
- <td width="30%" class="tabledata">C15-N2-H2A</td>
- <td width="20%" class="tabledata">120.0</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C9-C8-H8B</td>
- <td width="20%" class="tabledata">109.3</td>
- <td width="30%" class="tabledata">C15-N2-H2B</td>
- <td width="20%" class="tabledata">120.0</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C7-C8-H8B</td>
- <td width="20%" class="tabledata">109.3</td>
- <td width="30%" class="tabledata">H2A-N2-H2B</td>
- <td width="20%" class="tabledata">120.0</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">H8A-C8-H8B</td>
- <td width="20%" class="tabledata">107.9</td>
- <td width="30%" class="tabledata">C6-O3-C7</td>
- <td width="20%" class="tabledata">119.42 (17)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O4-C9-C8</td>
- <td width="20%" class="tabledata">108.19 (18)</td>
- <td width="30%" class="tabledata">C10-O4-C9</td>
- <td width="20%" class="tabledata">117.95 (17)</td>
- </tr>
- <tr>
- <td width="25%" class="tabledata"/>
- <td width="25%" class="tabledata"/>
- <td width="25%" class="tabledata"/>
- <td width="25%" class="tabledata"/>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C3-C1-C2-C4</td>
- <td width="20%" class="tabledata">0.9 (3)</td>
- <td width="30%" class="tabledata">C10-C11-C13-C15</td>
- <td width="20%" class="tabledata">0.0 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N1-C1-C2-C4</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>179.1 (2)</td>
- <td width="30%" class="tabledata">C10-C12-C14-C15</td>
- <td width="20%" class="tabledata">0.6 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C2-C1-C3-C5</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>0.4 (4)</td>
- <td width="30%" class="tabledata">C11-C13-C15-C14</td>
- <td width="20%" class="tabledata">0.0 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N1-C1-C3-C5</td>
- <td width="20%" class="tabledata">179.5 (2)</td>
- <td width="30%" class="tabledata">C11-C13-C15-N2</td>
- <td width="20%" class="tabledata">177.85 (19)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C1-C2-C4-C6</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>0.6 (3)</td>
- <td width="30%" class="tabledata">C12-C14-C15-C13</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>0.3 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C1-C3-C5-C6</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>0.3 (3)</td>
- <td width="30%" class="tabledata">C12-C14-C15-N2</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>178.14 (19)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C2-C4-C6-O3</td>
- <td width="20%" class="tabledata">179.49 (19)</td>
- <td width="30%" class="tabledata">C3-C1-N1-O2</td>
- <td width="20%" class="tabledata">175.7 (2)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C2-C4-C6-C5</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>0.1 (3)</td>
- <td width="30%" class="tabledata">C2-C1-N1-O2</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>4.4 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C3-C5-C6-O3</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>179.1 (2)</td>
- <td width="30%" class="tabledata">C3-C1-N1-O1</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>4.1 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C3-C5-C6-C4</td>
- <td width="20%" class="tabledata">0.6 (3)</td>
- <td width="30%" class="tabledata">C2-C1-N1-O1</td>
- <td width="20%" class="tabledata">175.8 (2)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O3-C7-C8-C9</td>
- <td width="20%" class="tabledata">177.80 (17)</td>
- <td width="30%" class="tabledata">C4-C6-O3-C7</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>3.4 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C7-C8-C9-O4</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>167.07 (17)</td>
- <td width="30%" class="tabledata">C5-C6-O3-C7</td>
- <td width="20%" class="tabledata">176.24 (18)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O4-C10-C11-C13</td>
- <td width="20%" class="tabledata">179.26 (19)</td>
- <td width="30%" class="tabledata">C8-C7-O3-C6</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>171.25 (17)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C12-C10-C11-C13</td>
- <td width="20%" class="tabledata">0.3 (3)</td>
- <td width="30%" class="tabledata">C12-C10-O4-C9</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>173.68 (17)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O4-C10-C12-C14</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>179.64 (18)</td>
- <td width="30%" class="tabledata">C11-C10-O4-C9</td>
- <td width="20%" class="tabledata">7.3 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C11-C10-C12-C14</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>0.6 (3)</td>
- <td width="30%" class="tabledata">C8-C9-O4-C10</td>
- <td width="20%" class="tabledata">173.62 (17)</td>
- </tr>
- </table>
- </div>
- <!-- endtablewrapgeomlongdiv -->
- <div class="tablewraphbondslong"><a id="hydrogen-bondgeometry1" name="hydrogen-bondgeometry1"/> <span class="heading3">Hydrogen-bond geometry (Å, °)</span>
- <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
- <table style="table-layout:fixed" width="100%" summary="" class="tabledata">
- <colgroup span="5">
- <col width="40%"/>
- <col width="15%"/>
- <col width="15%"/>
- <col width="15%"/>
- <col width="15%"/></colgroup>
- <tr>
- <td width="40%" class="tabledata">
- <i>D</i>-H···<i>A</i></td>
- <td width="15%" class="tabledata"><i>D</i>-H</td>
- <td width="15%" class="tabledata">H···<i>A</i></td>
- <td width="15%" class="tabledata">
- <i>D</i>···<i>A</i></td>
- <td width="15%" class="tabledata">
- <i>D</i>-H···<i>A</i></td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">
- N2-H2B···O1<sup>i</sup></td>
- <td width="15%" class="tabledata">0.86</td>
- <td width="15%" class="tabledata">2.29</td>
- <td width="15%" class="tabledata">3.123 (3)</td>
- <td width="15%" class="tabledata">164</td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">
- C3-H3···Cg1<sup>ii</sup></td>
- <td width="15%" class="tabledata">0.93</td>
- <td width="15%" class="tabledata">3.07</td>
- <td width="15%" class="tabledata">3.513 (4)</td>
- <td width="15%" class="tabledata">111</td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">
- C7-H7B···Cg2<sup>iii</sup></td>
- <td width="15%" class="tabledata">0.97</td>
- <td width="15%" class="tabledata">2.71</td>
- <td width="15%" class="tabledata">3.567 (4)</td>
- <td width="15%" class="tabledata">148</td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">
- C13-H13···Cg2<sup>iv</sup></td>
- <td width="15%" class="tabledata">0.93</td>
- <td width="15%" class="tabledata">3.01</td>
- <td width="15%" class="tabledata">3.757 (4)</td>
- <td width="15%" class="tabledata">139</td>
- </tr>
- </table>
- <table style="table-layout:fixed" width="100%" class="noborder">
- <tr>
- <td class="tabledata">Symmetry codes: (i) ?<i>x</i>+1,
- <i>y</i>+1/2, ?<i>z</i>+1/2; (ii) ?<i>x</i>+1/2,
- <i>y</i>, <i>z</i>?3/2; (iii) <i>x</i>,
- ?<i>y</i>?1/2, <i>z</i>?3/2; (iv)
- ?<i>x</i>?1/2, <i>y</i>, <i>z</i>?1/2.</td>
- </tr>
- </table>
- </div>
- <!-- endtablewraphbondslongdiv --><!-- endcoord --><!-- endadp -->
- <!-- startgeom --><!-- endgeom -->
- <div class="tablewraphbondsshort"><a id="hydrogen-bondgeometry1" name="hydrogen-bondgeometry1"/> <span class="heading3"><span class="tablenum"><b>Table 1</b></span><br/>
- Hydrogen-bond geometry (Å, °)</span>
- <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
- <table style="table-layout:fixed" width="100%" summary="" class="tabledata">
- <colgroup span="5">
- <col width="40%"/>
- <col width="15%"/>
- <col width="15%"/>
- <col width="15%"/>
- <col width="15%"/></colgroup>
- <tr>
- <td width="40%" class="tabledata">
- <i>D</i>-H···<i>A</i></td>
- <td width="15%" class="tabledata"><i>D</i>-H</td>
- <td width="15%" class="tabledata">H···<i>A</i></td>
- <td width="15%" class="tabledata">
- <i>D</i>···<i>A</i></td>
- <td width="15%" class="tabledata">
- <i>D</i>-H···<i>A</i></td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">
- N2-H2B···O1<sup>i</sup></td>
- <td width="15%" class="tabledata">0.86</td>
- <td width="15%" class="tabledata">2.29</td>
- <td width="15%" class="tabledata">3.123 (3)</td>
- <td width="15%" class="tabledata">164</td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">
- C3-H3···Cg1<sup>ii</sup></td>
- <td width="15%" class="tabledata">0.93</td>
- <td width="15%" class="tabledata">3.07</td>
- <td width="15%" class="tabledata">3.513 (4)</td>
- <td width="15%" class="tabledata">111</td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">
- C7-H7B···Cg2<sup>iii</sup></td>
- <td width="15%" class="tabledata">0.97</td>
- <td width="15%" class="tabledata">2.71</td>
- <td width="15%" class="tabledata">3.567 (4)</td>
- <td width="15%" class="tabledata">148</td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">
- C13-H13···Cg2<sup>iv</sup></td>
- <td width="15%" class="tabledata">0.93</td>
- <td width="15%" class="tabledata">3.01</td>
- <td width="15%" class="tabledata">3.757 (4)</td>
- <td width="15%" class="tabledata">139</td>
- </tr>
- </table>
- <table style="table-layout:fixed" width="100%" class="noborder">
- <tr>
- <td class="tabledata">Symmetry codes: (i) ?<i>x</i>+1,
- <i>y</i>+1/2, ?<i>z</i>+1/2; (ii) ?<i>x</i>+1/2,
- <i>y</i>, <i>z</i>?3/2; (iii) <i>x</i>,
- ?<i>y</i>?1/2, <i>z</i>?3/2; (iv)
- ?<i>x</i>?1/2, <i>y</i>, <i>z</i>?1/2.</td>
- </tr>
- </table>
- </div>
- <!-- endtablewraphbondsshortdiv -->
- </div>
- <!-- enddatablockdiv --><a id="extratables" name="extratables"/>
- <div class="acknowledgements"><a id="acknowledgements" name="acknowledgements"/>
- <div class="heading2">Acknowledgements <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
- </div>
- <!-- endheading2div -->
- <p>We acknowledge the support of the National Natural Science
- Foundation of China (No. 20662003) and the Foundation of the
- Governor of Guizhou Province, China.</p>
- </div>
- <!-- endacknowledgementsdiv -->
- <div class="references"><a id="references" name="references"/><a class="buttons" title="link to reference list" href="./at2638bdy.html#References">references</a></div>
- <!-- endreferencesdiv -->
- <div class="publreferences"><a id="publreferences" name="publreferences"/>
- <div class="heading2">References <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
- </div>
- <!-- endheading2div -->
- <p>Bruker, (2005). <i>APEX2</i>, <i>SAINT</i> and <i>SADABS</i>.
- Bruker AXS Inc., Madison, Wisconsin, USA.<br/>
- <br/>
- Day, A. I. & Arnold, A. P. (2000). World Patent No. WO/2000/068
- 232.<br/>
- <br/>
- Day, A. I., Blanch, R. J., Arnold, A. P., Lorenzo, S., Lewis, G. R.
- & Dance, I. (2002). <i>Angew. Chem. Int. Ed.</i> <b>41</b>,
- 275-277.<br/>
- <br/>
- Farrugia, L. J. (1997). <i>J. Appl. Cryst.</i> <b>30</b>,
- 565.<br/>
- <br/>
- Farrugia, L. J. (1999). <i>J. Appl. Cryst.</i> <b>32</b>,
- 837-838.<br/>
- <br/>
- Freeman, W. A., Mock, W. L. & Shih, N. Y. (1981). <i>J. Am.
- Chem. Soc.</i> <b>103</b>, 7367-7368.<br/>
- <br/>
- Kim, J., Jung, I.-S., Kim, S.-Y., Lee, E., Kang, J.-K., Sakamoto,
- S., Yamaguchi, K. & Kim, K. (2000). <i>J. Am. Chem. Soc.</i>
- <b>122</b>, 540-541.<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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