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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="./bi2319.pdf"><img src="../../../../../graphics/pdfborder.gif" alt="pdf version" align="top" border="0"/></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?bi2319sup1"><img src="../../../../../graphics/cifborder.gif" alt="cif file" align="top" border="0"/></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?bi2319sup1&Qmime=cif">
- <img src="../../../../../graphics/3dviewborder.gif" alt="3d view" align="top" border="0"/></a><a href="./bi2319Isup2.hkl"><img src="../../../../../graphics/structurefactorsborder.gif" alt="structure factors" align="top" border="0"/></a><a href="./bi2319sup0.html"><img src="../../../../../graphics/supplementarymaterialsborder.gif" alt="supplementary materials" align="top" border="0"/></a><a href="./bi2319checkcif.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=ethyl%20or%20hydroxyphenyl%20or%20oxo%20or%20(tetrahydropyrimidine%20and%20carboxylate)&from=bi2319">
- <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="./bi2319contents.gif" alt="bi2319 scheme"/></p>
- <div class="bibline">
- <p><i>Acta Cryst.</i> (2008). E<b>64</b>,
- o2488-o2489 [ <a title="Open URL link" href="http://dx.doi.org/10.1107/S1600536808039548">doi:10.1107/S1600536808039548</a>
- ]</p>
- </div>
- <h3>Ethyl
- 4-(4-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
- monohydrate</h3>
- <h3><a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Das,%20U.">
- U. Das</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Chheda,%20S.B.">
- S. B. Chheda</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Pednekar,%20S.R.">
- S. R. Pednekar</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Karambelkar,%20N.P.">
- N. P. Karambelkar</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Guru%20Row,%20T.N.">
- T. N. . Guru Row</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>There are three formula units in the asymmetric unit of the
- title compound, C<span class="inf"><sub>14</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>·H<span class="inf"><sub>2</sub></span>O. Molecules are linked by N-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif"/>O
- hydrogen bonds into dimers with the common <span class="it"><i>R</i></span><span class="inf"><sub>2</sub></span><span class="sup"><sup>2</sup></span>(8) graph-set motif. Between dimers,
- single N-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif"/>O hydrogen bonds are formed
- between the other N-H group of each pyrimidine ring and the
- hydroxyl groups. The water molecules accept O-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif"/>O hydrogen bonds
- from the hydroxyl groups and donate hydrogen bonds to the ester
- groups.</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">Ethyl
- 4-(4-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
- monohydrate</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>Heterocyclic compounds containing the pyrimidine subunit have
- been found to have strong bioactivity especially as calcium
- antagonists. In addition, some of these compounds have also been
- found to exhibit antihypertensive, antiviral, anti-tumor,
- antibacterial and anti-inflammatory activity. They can also be
- potentially used in prevention of coronary artery spasm (Kappe,
- 2000). The title compound has been synthesized using a Biginelli
- reaction (Biginelli, 1891), a century-old multi-component reaction
- (MCR) used to design alkaloids with dihydropyrimidine cores (List,
- 2006; Mabry & Ganem, 2006).</p>
- <p>The compound crystallizes in space group
- <i>P</i>2<sub>1</sub>/<i>c</i> with an unusual <i>Z</i> value of
- 12. A search of the Cambridge Structural Database (CSD) yielded
- only 275 structures having <i>Z</i> = 12, which is less than 0.5%
- of the 75,822 <i>P</i>2<sub>1</sub>/<i>c</i> structures. In each
- molecule in the asymmetric unit (Fig. 1), the tetrahydropyrimidine
- ring adopts a twist boat conformation [C29-N2-C30-C24 =
- -13.09°, C8-N4-C23-C32 = -14.55°, C38-N6-C33-C37 =
- 14.90°, C29-N1-C9-C24 = -21.8°, C8-N3-C34-C32 =
- -31.09°, C38-N5-C52-C37 = 28.07°]. The C-N bond lengths
- in the tetrahydropyrimidine ring (1.327 (3) to 1.473 (3)
- Å) are in accordance with those in similar structures. The
- mean plane of the pyrimidine ring is nearly perpendicular to the
- phenyl ring [C37-C52-N5 = 110.05°, C14-C34-N3 = 110.25°,
- C18-C9-N1 = 110.38°].</p>
- <p>The structure contains extensive intermolecular
- N-H···O hydrogen bonding (see Table). Atom N2 acts
- as a hydrogen-bond donor to O2 to form a centrosymmetric dimer
- centered at (1/2,1/2,1/2) with the common
- <i>R</i><sub>2</sub><sup>2</sup>(8) graph-set motif. Atom N6 acts
- as a hydrogen-bond donor to O6 and N4 acts as a donor to O10 to
- form another dimeric <i>R</i><sub>2</sub><sup>2</sup>(8) motif.
- However, such <i>R</i><sub>2</sub><sup>2</sup>(8) motifs are not
- generated <i>via</i> N1, N3 and N5. Instead, these N atoms form
- single N-H···O hydrogen bonds to hydroxyl groups: N1
- to O5, N3 to O9 and N5 to O1.</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 background literature concerning pyrimidine compounds and
- for synthesis details, see: Kappe (2000); Biginelli (1891); List
- (2006); Mabry & Ganem (2006).</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>4-Hydroxybenzaldehyde (0.01 mol), ethyl acetoacetate (0.01 mol),
- urea (0.02 mol) and <i>p</i>-TSA (0.002 mol) were ground for 4-5
- min using a mortar and pestle. The initial syrupy reaction mixture
- solidified within 15 min. The solid was filtered, washed and
- recrystallized from a water-acetic acid mixture (yield 95%, m.p.
- 509-511 K).</p>
- <p><sup>1</sup>H NMR (DMSO):<span style="font-family:Times">?</span> 6.66 (<i>d</i>, 2H), 7.02
- (<i>d</i>, 2H), 1.07 (<i>t</i>, 2H), 3.98 (<i>q</i>, 2 H), 2.23
- (<i>s</i>, 3 H), 5.08 (<i>s</i>, 1 H), 7.58 (<i>s</i>, 1H), 9.08
- (<i>s</i>, 1H), 9.30 (<i>s</i>, 1H).</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>H atoms bound to C atoms were placed geometrically and allowed
- to ride during subsequent refinement with C-H =
- 0.93 (3)-0.98 (3) Å and <i>U</i><sub>iso</sub>(H) =
- 1.2 or 1.5 <i>U</i><sub>eq</sub>(C). H atoms of the hydroxyl groups
- were placed geometrically with C-H = 0.82 Å and allowed to
- rotate around the C-O bond with <i>U</i><sub>iso</sub>(H) = 1.5
- <i>U</i><sub>eq</sub>(O). H atoms of the water molecules were
- located in difference Fourier maps and refined freely with
- isotropic displacement parameters.</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>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>ORTEP-3
- for Windows</i> (Farrugia, 1999) and <i>CAMERON</i> (Watkin <i>et
- al.</i>, 1993); software used to prepare material for publication:
- <i>PLATON</i> (Spek, 2003).</p>
- </div>
- <!-- endcomputingdetailsdiv -->
- <div class="schemes"><a href="./bi2319scheme1.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="./bi2319fig1.html"><img width="100" src="./bi2319fig1thm.gif" alt="[Figure 1]" align="middle"/></a> </td>
- <td class="nodecs" valign="middle">Fig. 1. The asymmetric unit of
- the title compound with displacement ellipsoids drawn at the 50%
- probability level. H atoms are omitted. </td>
- </tr>
- <tr>
- <td class="nodecs" align="center" width="110"><a href="./bi2319fig2.html"><img width="100" src="./bi2319fig2thm.gif" alt="[Figure 2]" align="middle"/></a> </td>
- <td class="nodecs" valign="middle">Fig. 2. Partial packing diagram
- showing the <i>R</i><sub>2</sub><sup>2</sup>(8) motifs formed by
- N-H···O hydrogen bonds. </td>
- </tr>
- </table>
- </div>
- <!-- endfiguresdiv -->
- <div class="datablock1">
- <div class="heading2"><a id="chemicalname1" name="chemicalname1"/>Ethyl
- 4-(4-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
- monohydrate <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>14</sub>H<sub>16</sub>N<sub>2</sub>O<sub>4</sub>·H<sub>2</sub>O</td>
- <td width="50%" class="tabledata"><i>F</i><sub>000</sub> =
- 1872</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>M</i><i><sub>r</sub></i> =
- 294.30</td>
- <td width="50%" class="tabledata"><i>D</i><sub>x</sub> = 1.364 Mg
- m<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">Monoclinic,
- <i>P</i>2<sub>1</sub>/<i>c</i></td>
- <td width="50%" class="tabledata">Mo <i>K</i><span style="font-family:Times">?</span> radiation<br/>
- <span style="font-family:Times">?</span> = 0.71073 Å</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">Hall symbol: -P 2ybc</td>
- <td width="50%" class="tabledata">Cell parameters from 1328
- reflections</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>a</i> = 11.1583 (15)
- Å</td>
- <td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 1.8-26.0º</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>b</i> = 17.773 (2) 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> = 21.686 (3) Å</td>
- <td width="50%" class="tabledata"><i>T</i> = 292 (2) K</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 91.448 (2)º</td>
- <td width="50%" class="tabledata">Lath, colourless</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>V</i> = 4299.3 (10)
- Å<sup>3</sup></td>
- <td width="50%" class="tabledata">0.50 × 0.20 × 0.10
- mm</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>Z</i> = 12</td>
- <td width="50%" class="tabledata"/>
- </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 SMART APEX CCD<br/>
- diffractometer</td>
- <td width="50%" class="tabledata">8419 independent reflections</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">Radiation source: fine-focus
- sealed tube</td>
- <td width="50%" class="tabledata">3947 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> =
- 0.083</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>T</i> = 292(2) K</td>
- <td width="50%" class="tabledata"><span style="font-family:Times">?</span><sub>max</sub> =
- 26.0º</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> =
- 1.8º</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>13?13</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>T</i><sub>min</sub> = 0.906,
- <i>T</i><sub>max</sub> = 0.990</td>
- <td width="50%" class="tabledata"><i>k</i> = <span style="font-family:Times">?</span>20?21</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">33204 measured reflections</td>
- <td width="50%" class="tabledata"><i>l</i> = <span style="font-family:Times">?</span>26?26</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>)] =
- 0.054</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>) =
- 0.138</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>) + (0.0537<i>P</i>)<sup>2</sup> + 0.2183<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> = 0.90</td>
- <td width="50%" class="tabledata">(?/<span style="font-family:Times">?</span>)<sub>max</sub> = 0.048</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">8419 reflections</td>
- <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>max</sub> = 0.19 e
- Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">601 parameters</td>
- <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>min</sub> = <span style="font-family:Times">?</span>0.23 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>14</sub>H<sub>16</sub>N<sub>2</sub>O<sub>4</sub>·H<sub>2</sub>O</td>
- <td width="50%" class="tabledata"><i>V</i> = 4299.3 (10)
- Å<sup>3</sup></td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>M</i><i><sub>r</sub></i> =
- 294.30</td>
- <td width="50%" class="tabledata"><i>Z</i> = 12</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">Monoclinic,
- <i>P</i>2<sub>1</sub>/<i>c</i></td>
- <td width="50%" class="tabledata">Mo <i>K</i><span style="font-family:Times">?</span></td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>a</i> = 11.1583 (15)
- 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> = 17.773 (2) Å</td>
- <td width="50%" class="tabledata"><i>T</i> = 292 (2) K</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>c</i> = 21.686 (3) Å</td>
- <td width="50%" class="tabledata">0.50 × 0.20 × 0.10
- mm</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 91.448 (2)º</td>
- <td width="50%" class="tabledata"/>
- </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 SMART APEX CCD<br/>
- diffractometer</td>
- <td width="50%" class="tabledata">8419 independent reflections</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">Absorption correction:
- multi-scan<br/>
- (SADABS; Sheldrick, 1996)</td>
- <td width="50%" class="tabledata">3947 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> = 0.906,
- <i>T</i><sub>max</sub> = 0.990</td>
- <td width="50%" class="tabledata"><i>R</i><sub>int</sub> =
- 0.083</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">33204 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>)] =
- 0.054</td>
- <td width="50%" class="tabledata">601 parameters</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>wR</i>(<i>F</i><sup>2</sup>) =
- 0.138</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> = 0.90</td>
- <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>max</sub> = 0.19 e
- Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">8419 reflections</td>
- <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>min</sub> = <span style="font-family:Times">?</span>0.23 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>. Bond distances, angles <i>etc</i>. have been
- calculated using the rounded fractional coordinates. All su's
- are estimated from the variances of the (full) variance-covariance
- matrix. The cell e.s.d.'s are taken into account in the
- estimation of distances, angles and torsion angles</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">O1</td>
- <td class="tabledata">0.33773 (18)</td>
- <td class="tabledata">0.41538 (12)</td>
- <td class="tabledata">0.11596 (8)</td>
- <td class="tabledata">0.0621 (8)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">O2</td>
- <td class="tabledata">0.57587 (15)</td>
- <td class="tabledata">0.42885 (10)</td>
- <td class="tabledata">0.45666 (8)</td>
- <td class="tabledata">0.0497 (7)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">O3</td>
- <td class="tabledata">0.02224 (16)</td>
- <td class="tabledata">0.37128 (12)</td>
- <td class="tabledata">0.41500 (9)</td>
- <td class="tabledata">0.0719 (9)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">O4</td>
- <td class="tabledata">0.11134 (15)</td>
- <td class="tabledata">0.28500 (11)</td>
- <td class="tabledata">0.35739 (8)</td>
- <td class="tabledata">0.0557 (7)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">N1</td>
- <td class="tabledata">0.45115 (16)</td>
- <td class="tabledata">0.35440 (12)</td>
- <td class="tabledata">0.39975 (9)</td>
- <td class="tabledata">0.0422 (8)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">N2</td>
- <td class="tabledata">0.37628 (18)</td>
- <td class="tabledata">0.45170 (12)</td>
- <td class="tabledata">0.45626 (9)</td>
- <td class="tabledata">0.0458 (8)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C9</td>
- <td class="tabledata">0.3345 (2)</td>
- <td class="tabledata">0.33601 (14)</td>
- <td class="tabledata">0.37022 (11)</td>
- <td class="tabledata">0.0389 (9)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C18</td>
- <td class="tabledata">0.3331 (2)</td>
- <td class="tabledata">0.35869 (14)</td>
- <td class="tabledata">0.30237 (11)</td>
- <td class="tabledata">0.0367 (9)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C24</td>
- <td class="tabledata">0.2357 (2)</td>
- <td class="tabledata">0.37138 (15)</td>
- <td class="tabledata">0.40681 (11)</td>
- <td class="tabledata">0.0391 (9)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C27</td>
- <td class="tabledata">0.2886 (2)</td>
- <td class="tabledata">0.42710 (15)</td>
- <td class="tabledata">0.28185 (12)</td>
- <td class="tabledata">0.0425 (10)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C29</td>
- <td class="tabledata">0.4734 (2)</td>
- <td class="tabledata">0.41183 (15)</td>
- <td class="tabledata">0.43768 (11)</td>
- <td class="tabledata">0.0400 (10)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C30</td>
- <td class="tabledata">0.2591 (2)</td>
- <td class="tabledata">0.42843 (15)</td>
- <td class="tabledata">0.44647 (11)</td>
- <td class="tabledata">0.0407 (10)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C35</td>
- <td class="tabledata">0.3341 (2)</td>
- <td class="tabledata">0.39763 (17)</td>
- <td class="tabledata">0.17742 (12)</td>
- <td class="tabledata">0.0452 (10)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C36</td>
- <td class="tabledata">0.2889 (2)</td>
- <td class="tabledata">0.44681 (15)</td>
- <td class="tabledata">0.22048 (12)</td>
- <td class="tabledata">0.0447 (10)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C41</td>
- <td class="tabledata">0.1130 (2)</td>
- <td class="tabledata">0.34506 (17)</td>
- <td class="tabledata">0.39467 (12)</td>
- <td class="tabledata">0.0469 (10)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C43</td>
- <td class="tabledata">0.3778 (2)</td>
- <td class="tabledata">0.31030 (15)</td>
- <td class="tabledata">0.25840 (12)</td>
- <td class="tabledata">0.0461 (10)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C51</td>
- <td class="tabledata">0.3789 (2)</td>
- <td class="tabledata">0.32967 (16)</td>
- <td class="tabledata">0.19670 (12)</td>
- <td class="tabledata">0.0511 (11)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C58</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0060 (2)</td>
- <td class="tabledata">0.25637 (19)</td>
- <td class="tabledata">0.33819 (14)</td>
- <td class="tabledata">0.0726 (13)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C59</td>
- <td class="tabledata">0.1717 (2)</td>
- <td class="tabledata">0.47050 (15)</td>
- <td class="tabledata">0.48439 (12)</td>
- <td class="tabledata">0.0564 (11)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C63</td>
- <td class="tabledata">0.0100 (3)</td>
- <td class="tabledata">0.19780 (19)</td>
- <td class="tabledata">0.29252 (17)</td>
- <td class="tabledata">0.0982 (16)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">O5</td>
- <td class="tabledata">0.66400 (17)</td>
- <td class="tabledata">0.25970 (11)</td>
- <td class="tabledata">0.36851 (8)</td>
- <td class="tabledata">0.0604 (8)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">O6</td>
- <td class="tabledata">0.43755 (14)</td>
- <td class="tabledata">0.22711 (11)</td>
- <td class="tabledata">0.03821 (8)</td>
- <td class="tabledata">0.0521 (7)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">O7</td>
- <td class="tabledata">0.99348 (15)</td>
- <td class="tabledata">0.17389 (11)</td>
- <td class="tabledata">0.07701 (9)</td>
- <td class="tabledata">0.0656 (8)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">O8</td>
- <td class="tabledata">0.90818 (14)</td>
- <td class="tabledata">0.09252 (10)</td>
- <td class="tabledata">0.14113 (8)</td>
- <td class="tabledata">0.0464 (7)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">N3</td>
- <td class="tabledata">0.56592 (16)</td>
- <td class="tabledata">0.15289 (12)</td>
- <td class="tabledata">0.09325 (9)</td>
- <td class="tabledata">0.0402 (8)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">N4</td>
- <td class="tabledata">0.63647 (17)</td>
- <td class="tabledata">0.25030 (12)</td>
- <td class="tabledata">0.03655 (9)</td>
- <td class="tabledata">0.0458 (8)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C8</td>
- <td class="tabledata">0.5406 (2)</td>
- <td class="tabledata">0.21040 (15)</td>
- <td class="tabledata">0.05610 (11)</td>
- <td class="tabledata">0.0392 (10)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C14</td>
- <td class="tabledata">0.67912 (19)</td>
- <td class="tabledata">0.17523 (14)</td>
- <td class="tabledata">0.19033 (11)</td>
- <td class="tabledata">0.0340 (9)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C17</td>
- <td class="tabledata">0.9035 (2)</td>
- <td class="tabledata">0.14900 (16)</td>
- <td class="tabledata">0.09962 (12)</td>
- <td class="tabledata">0.0424 (10)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C23</td>
- <td class="tabledata">0.7551 (2)</td>
- <td class="tabledata">0.22858 (15)</td>
- <td class="tabledata">0.04565 (11)</td>
- <td class="tabledata">0.0410 (10)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C26</td>
- <td class="tabledata">0.6355 (2)</td>
- <td class="tabledata">0.13308 (15)</td>
- <td class="tabledata">0.23857 (11)</td>
- <td class="tabledata">0.0434 (10)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C31</td>
- <td class="tabledata">0.6696 (2)</td>
- <td class="tabledata">0.23365 (16)</td>
- <td class="tabledata">0.30919 (12)</td>
- <td class="tabledata">0.0426 (10)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C32</td>
- <td class="tabledata">0.7804 (2)</td>
- <td class="tabledata">0.17388 (14)</td>
- <td class="tabledata">0.08680 (11)</td>
- <td class="tabledata">0.0366 (9)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C34</td>
- <td class="tabledata">0.6820 (2)</td>
- <td class="tabledata">0.14156 (14)</td>
- <td class="tabledata">0.12561 (10)</td>
- <td class="tabledata">0.0368 (9)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C39</td>
- <td class="tabledata">0.7103 (2)</td>
- <td class="tabledata">0.27746 (15)</td>
- <td class="tabledata">0.26171 (12)</td>
- <td class="tabledata">0.0451 (10)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C47</td>
- <td class="tabledata">1.0265 (2)</td>
- <td class="tabledata">0.06549 (16)</td>
- <td class="tabledata">0.15924 (12)</td>
- <td class="tabledata">0.0519 (10)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C48</td>
- <td class="tabledata">0.7151 (2)</td>
- <td class="tabledata">0.24819 (14)</td>
- <td class="tabledata">0.20283 (11)</td>
- <td class="tabledata">0.0416 (10)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C55</td>
- <td class="tabledata">0.8393 (2)</td>
- <td class="tabledata">0.27145 (16)</td>
- <td class="tabledata">0.00655 (11)</td>
- <td class="tabledata">0.0544 (10)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C57</td>
- <td class="tabledata">0.6307 (2)</td>
- <td class="tabledata">0.16154 (16)</td>
- <td class="tabledata">0.29722 (12)</td>
- <td class="tabledata">0.0484 (11)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C62</td>
- <td class="tabledata">1.0128 (3)</td>
- <td class="tabledata">0.01022 (16)</td>
- <td class="tabledata">0.21043 (14)</td>
- <td class="tabledata">0.0651 (11)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">O9</td>
- <td class="tabledata">0.35723 (18)</td>
- <td class="tabledata">0.05785 (11)</td>
- <td class="tabledata">0.14122 (8)</td>
- <td class="tabledata">0.0603 (8)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">O10</td>
- <td class="tabledata">0.58206 (15)</td>
- <td class="tabledata">0.11471 (10)</td>
- <td class="tabledata">0.47033 (8)</td>
- <td class="tabledata">0.0522 (7)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">O11</td>
- <td class="tabledata">0.02324 (17)</td>
- <td class="tabledata">0.06082 (12)</td>
- <td class="tabledata">0.43805 (10)</td>
- <td class="tabledata">0.0759 (9)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">O12</td>
- <td class="tabledata">0.10976 (14)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.03730 (11)</td>
- <td class="tabledata">0.39298 (8)</td>
- <td class="tabledata">0.0509 (7)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">N5</td>
- <td class="tabledata">0.45147 (17)</td>
- <td class="tabledata">0.03034 (12)</td>
- <td class="tabledata">0.42832 (9)</td>
- <td class="tabledata">0.0443 (8)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">N6</td>
- <td class="tabledata">0.38344 (17)</td>
- <td class="tabledata">0.14147 (12)</td>
- <td class="tabledata">0.46649 (9)</td>
- <td class="tabledata">0.0440 (8)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C22</td>
- <td class="tabledata">0.3837 (2)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.01916 (16)</td>
- <td class="tabledata">0.22853 (13)</td>
- <td class="tabledata">0.0488 (11)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C25</td>
- <td class="tabledata">0.3366 (2)</td>
- <td class="tabledata">0.02517 (15)</td>
- <td class="tabledata">0.33034 (11)</td>
- <td class="tabledata">0.0369 (9)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C33</td>
- <td class="tabledata">0.2636 (2)</td>
- <td class="tabledata">0.11928 (15)</td>
- <td class="tabledata">0.46115 (11)</td>
- <td class="tabledata">0.0411 (10)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C37</td>
- <td class="tabledata">0.2370 (2)</td>
- <td class="tabledata">0.05563 (15)</td>
- <td class="tabledata">0.43094 (11)</td>
- <td class="tabledata">0.0406 (9)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C38</td>
- <td class="tabledata">0.4785 (2)</td>
- <td class="tabledata">0.09551 (16)</td>
- <td class="tabledata">0.45504 (11)</td>
- <td class="tabledata">0.0410 (10)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C42</td>
- <td class="tabledata">0.3491 (2)</td>
- <td class="tabledata">0.04858 (17)</td>
- <td class="tabledata">0.20369 (12)</td>
- <td class="tabledata">0.0449 (10)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C44</td>
- <td class="tabledata">0.3102 (2)</td>
- <td class="tabledata">0.10538 (15)</td>
- <td class="tabledata">0.24164 (12)</td>
- <td class="tabledata">0.0442 (10)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C49</td>
- <td class="tabledata">0.3046 (2)</td>
- <td class="tabledata">0.09334 (15)</td>
- <td class="tabledata">0.30425 (12)</td>
- <td class="tabledata">0.0420 (10)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C52</td>
- <td class="tabledata">0.3344 (2)</td>
- <td class="tabledata">0.01124 (15)</td>
- <td class="tabledata">0.39965 (11)</td>
- <td class="tabledata">0.0386 (9)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C53</td>
- <td class="tabledata">0.1136 (2)</td>
- <td class="tabledata">0.02892 (17)</td>
- <td class="tabledata">0.42254 (12)</td>
- <td class="tabledata">0.0460 (10)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C54</td>
- <td class="tabledata">0.3758 (2)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.03085 (15)</td>
- <td class="tabledata">0.29138 (13)</td>
- <td class="tabledata">0.0449 (10)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C56</td>
- <td class="tabledata">0.1815 (2)</td>
- <td class="tabledata">0.17336 (15)</td>
- <td class="tabledata">0.49137 (12)</td>
- <td class="tabledata">0.0544 (11)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C60</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0077 (2)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.06677 (15)</td>
- <td class="tabledata">0.37706 (13)</td>
- <td class="tabledata">0.0553 (11)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C61</td>
- <td class="tabledata">0.0072 (3)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.13722 (16)</td>
- <td class="tabledata">0.34069 (14)</td>
- <td class="tabledata">0.0699 (14)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">O13</td>
- <td class="tabledata">0.7780 (2)</td>
- <td class="tabledata">0.38763 (15)</td>
- <td class="tabledata">0.38773 (12)</td>
- <td class="tabledata">0.0812 (10)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">O14</td>
- <td class="tabledata">0.2287 (2)</td>
- <td class="tabledata">0.54269 (15)</td>
- <td class="tabledata">0.08331 (12)</td>
- <td class="tabledata">0.0840 (11)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">O15</td>
- <td class="tabledata">0.2419 (2)</td>
- <td class="tabledata">0.17780 (15)</td>
- <td class="tabledata">0.10108 (11)</td>
- <td class="tabledata">0.0879 (10)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H1</td>
- <td class="tabledata">0.30135</td>
- <td class="tabledata">0.45482</td>
- <td class="tabledata">0.10960</td>
- <td class="tabledata">0.0932*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H2</td>
- <td class="tabledata">0.38863</td>
- <td class="tabledata">0.49366</td>
- <td class="tabledata">0.47513</td>
- <td class="tabledata">0.0549*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H9</td>
- <td class="tabledata">0.32437</td>
- <td class="tabledata">0.28129</td>
- <td class="tabledata">0.37210</td>
- <td class="tabledata">0.0467*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H11</td>
- <td class="tabledata">0.51035</td>
- <td class="tabledata">0.32531</td>
- <td class="tabledata">0.39174</td>
- <td class="tabledata">0.0506*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H27</td>
- <td class="tabledata">0.25777</td>
- <td class="tabledata">0.46068</td>
- <td class="tabledata">0.31026</td>
- <td class="tabledata">0.0509*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H36</td>
- <td class="tabledata">0.25859</td>
- <td class="tabledata">0.49325</td>
- <td class="tabledata">0.20793</td>
- <td class="tabledata">0.0537*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H43</td>
- <td class="tabledata">0.40775</td>
- <td class="tabledata">0.26369</td>
- <td class="tabledata">0.27072</td>
- <td class="tabledata">0.0553*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H51</td>
- <td class="tabledata">0.41020</td>
- <td class="tabledata">0.29641</td>
- <td class="tabledata">0.16817</td>
- <td class="tabledata">0.0612*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H58A</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.04686</td>
- <td class="tabledata">0.23614</td>
- <td class="tabledata">0.37349</td>
- <td class="tabledata">0.0871*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H58B</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.05442</td>
- <td class="tabledata">0.29676</td>
- <td class="tabledata">0.32070</td>
- <td class="tabledata">0.0871*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H59A</td>
- <td class="tabledata">0.09680</td>
- <td class="tabledata">0.47487</td>
- <td class="tabledata">0.46189</td>
- <td class="tabledata">0.0845*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H59B</td>
- <td class="tabledata">0.20257</td>
- <td class="tabledata">0.51979</td>
- <td class="tabledata">0.49344</td>
- <td class="tabledata">0.0845*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H59C</td>
- <td class="tabledata">0.15941</td>
- <td class="tabledata">0.44387</td>
- <td class="tabledata">0.52223</td>
- <td class="tabledata">0.0845*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H63A</td>
- <td class="tabledata">0.05611</td>
- <td class="tabledata">0.21716</td>
- <td class="tabledata">0.25926</td>
- <td class="tabledata">0.1474*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H63B</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.06690</td>
- <td class="tabledata">0.18151</td>
- <td class="tabledata">0.27685</td>
- <td class="tabledata">0.1474*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H63C</td>
- <td class="tabledata">0.05152</td>
- <td class="tabledata">0.15599</td>
- <td class="tabledata">0.31123</td>
- <td class="tabledata">0.1474*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H3</td>
- <td class="tabledata">0.51070</td>
- <td class="tabledata">0.11999</td>
- <td class="tabledata">0.09877</td>
- <td class="tabledata">0.0483*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H4</td>
- <td class="tabledata">0.62266</td>
- <td class="tabledata">0.29180</td>
- <td class="tabledata">0.01724</td>
- <td class="tabledata">0.0550*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H5</td>
- <td class="tabledata">0.70400</td>
- <td class="tabledata">0.29823</td>
- <td class="tabledata">0.37209</td>
- <td class="tabledata">0.0906*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H26</td>
- <td class="tabledata">0.60883</td>
- <td class="tabledata">0.08429</td>
- <td class="tabledata">0.23100</td>
- <td class="tabledata">0.0521*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H34</td>
- <td class="tabledata">0.69565</td>
- <td class="tabledata">0.08730</td>
- <td class="tabledata">0.12966</td>
- <td class="tabledata">0.0441*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H39</td>
- <td class="tabledata">0.73457</td>
- <td class="tabledata">0.32672</td>
- <td class="tabledata">0.26929</td>
- <td class="tabledata">0.0541*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H47A</td>
- <td class="tabledata">1.07654</td>
- <td class="tabledata">0.10717</td>
- <td class="tabledata">0.17294</td>
- <td class="tabledata">0.0624*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H47B</td>
- <td class="tabledata">1.06404</td>
- <td class="tabledata">0.04155</td>
- <td class="tabledata">0.12448</td>
- <td class="tabledata">0.0624*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H48</td>
- <td class="tabledata">0.74299</td>
- <td class="tabledata">0.27808</td>
- <td class="tabledata">0.17104</td>
- <td class="tabledata">0.0499*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H55A</td>
- <td class="tabledata">0.85834</td>
- <td class="tabledata">0.31867</td>
- <td class="tabledata">0.02594</td>
- <td class="tabledata">0.0813*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H55B</td>
- <td class="tabledata">0.80233</td>
- <td class="tabledata">0.28044</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.03322</td>
- <td class="tabledata">0.0813*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H55C</td>
- <td class="tabledata">0.91146</td>
- <td class="tabledata">0.24286</td>
- <td class="tabledata">0.00175</td>
- <td class="tabledata">0.0813*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H57</td>
- <td class="tabledata">0.60112</td>
- <td class="tabledata">0.13213</td>
- <td class="tabledata">0.32889</td>
- <td class="tabledata">0.0581*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H62A</td>
- <td class="tabledata">0.96886</td>
- <td class="tabledata">0.03302</td>
- <td class="tabledata">0.24302</td>
- <td class="tabledata">0.0977*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H62B</td>
- <td class="tabledata">1.09059</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.00470</td>
- <td class="tabledata">0.22590</td>
- <td class="tabledata">0.0977*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H62C</td>
- <td class="tabledata">0.97019</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.03319</td>
- <td class="tabledata">0.19528</td>
- <td class="tabledata">0.0977*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H6</td>
- <td class="tabledata">0.39839</td>
- <td class="tabledata">0.18699</td>
- <td class="tabledata">0.47771</td>
- <td class="tabledata">0.0527*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H9A</td>
- <td class="tabledata">0.31708</td>
- <td class="tabledata">0.09432</td>
- <td class="tabledata">0.13021</td>
- <td class="tabledata">0.0904*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H22</td>
- <td class="tabledata">0.41239</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.05706</td>
- <td class="tabledata">0.20328</td>
- <td class="tabledata">0.0583*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H44</td>
- <td class="tabledata">0.28789</td>
- <td class="tabledata">0.15168</td>
- <td class="tabledata">0.22501</td>
- <td class="tabledata">0.0530*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H49</td>
- <td class="tabledata">0.27868</td>
- <td class="tabledata">0.13203</td>
- <td class="tabledata">0.32952</td>
- <td class="tabledata">0.0503*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H52</td>
- <td class="tabledata">0.31950</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.04243</td>
- <td class="tabledata">0.40642</td>
- <td class="tabledata">0.0464*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H54</td>
- <td class="tabledata">0.39733</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.07741</td>
- <td class="tabledata">0.30781</td>
- <td class="tabledata">0.0538*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H56A</td>
- <td class="tabledata">0.19101</td>
- <td class="tabledata">0.16920</td>
- <td class="tabledata">0.53535</td>
- <td class="tabledata">0.0815*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H56B</td>
- <td class="tabledata">0.20054</td>
- <td class="tabledata">0.22368</td>
- <td class="tabledata">0.47884</td>
- <td class="tabledata">0.0815*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H56C</td>
- <td class="tabledata">0.10009</td>
- <td class="tabledata">0.16203</td>
- <td class="tabledata">0.47936</td>
- <td class="tabledata">0.0815*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H60A</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.05117</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.07733</td>
- <td class="tabledata">0.41424</td>
- <td class="tabledata">0.0662*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H60B</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.05286</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.03009</td>
- <td class="tabledata">0.35289</td>
- <td class="tabledata">0.0662*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H61A</td>
- <td class="tabledata">0.04801</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.17420</td>
- <td class="tabledata">0.36572</td>
- <td class="tabledata">0.1045*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H61B</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.07023</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.15608</td>
- <td class="tabledata">0.32804</td>
- <td class="tabledata">0.1045*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H61C</td>
- <td class="tabledata">0.05328</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.12674</td>
- <td class="tabledata">0.30491</td>
- <td class="tabledata">0.1045*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H511</td>
- <td class="tabledata">0.50667</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.00340</td>
- <td class="tabledata">0.42770</td>
- <td class="tabledata">0.0532*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H13A</td>
- <td class="tabledata">0.854 (3)</td>
- <td class="tabledata">0.3808 (19)</td>
- <td class="tabledata">0.4000 (15)</td>
- <td class="tabledata">0.109 (14)*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H13B</td>
- <td class="tabledata">0.730 (3)</td>
- <td class="tabledata">0.409 (2)</td>
- <td class="tabledata">0.4129 (16)</td>
- <td class="tabledata">0.117 (15)*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H14A</td>
- <td class="tabledata">0.276 (4)</td>
- <td class="tabledata">0.570 (2)</td>
- <td class="tabledata">0.0565 (18)</td>
- <td class="tabledata">0.140 (17)*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H14B</td>
- <td class="tabledata">0.157 (3)</td>
- <td class="tabledata">0.555 (2)</td>
- <td class="tabledata">0.0722 (17)</td>
- <td class="tabledata">0.121 (16)*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H15A</td>
- <td class="tabledata">0.297 (4)</td>
- <td class="tabledata">0.199 (2)</td>
- <td class="tabledata">0.0682 (17)</td>
- <td class="tabledata">0.153 (16)*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H15B</td>
- <td class="tabledata">0.165 (3)</td>
- <td class="tabledata">0.1797 (18)</td>
- <td class="tabledata">0.0914 (14)</td>
- <td class="tabledata">0.096 (13)*</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">O1</td>
- <td class="tabledata">0.0634 (14)</td>
- <td class="tabledata">0.0856 (17)</td>
- <td class="tabledata">0.0372 (12)</td>
- <td class="tabledata">0.0017 (12)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0015 (10)</td>
- <td class="tabledata">0.0022 (10)</td>
- </tr>
- <tr>
- <td class="tabledata">O2</td>
- <td class="tabledata">0.0299 (10)</td>
- <td class="tabledata">0.0717 (14)</td>
- <td class="tabledata">0.0473 (12)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0014 (10)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0008 (9)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0075 (10)</td>
- </tr>
- <tr>
- <td class="tabledata">O3</td>
- <td class="tabledata">0.0325 (12)</td>
- <td class="tabledata">0.1028 (18)</td>
- <td class="tabledata">0.0806 (16)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0027 (11)</td>
- <td class="tabledata">0.0056 (10)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0294 (13)</td>
- </tr>
- <tr>
- <td class="tabledata">O4</td>
- <td class="tabledata">0.0359 (11)</td>
- <td class="tabledata">0.0668 (14)</td>
- <td class="tabledata">0.0643 (13)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0062 (10)</td>
- <td class="tabledata">0.0002 (9)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0132 (11)</td>
- </tr>
- <tr>
- <td class="tabledata">N1</td>
- <td class="tabledata">0.0281 (12)</td>
- <td class="tabledata">0.0581 (16)</td>
- <td class="tabledata">0.0401 (13)</td>
- <td class="tabledata">0.0072 (11)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0022 (10)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0083 (12)</td>
- </tr>
- <tr>
- <td class="tabledata">N2</td>
- <td class="tabledata">0.0324 (13)</td>
- <td class="tabledata">0.0503 (15)</td>
- <td class="tabledata">0.0547 (15)</td>
- <td class="tabledata">0.0007 (11)</td>
- <td class="tabledata">0.0023 (11)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0085 (12)</td>
- </tr>
- <tr>
- <td class="tabledata">C9</td>
- <td class="tabledata">0.0346 (15)</td>
- <td class="tabledata">0.0408 (17)</td>
- <td class="tabledata">0.0413 (16)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0010 (12)</td>
- <td class="tabledata">0.0000 (12)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0005 (13)</td>
- </tr>
- <tr>
- <td class="tabledata">C18</td>
- <td class="tabledata">0.0279 (13)</td>
- <td class="tabledata">0.0398 (17)</td>
- <td class="tabledata">0.0422 (16)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0020 (12)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0035 (12)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0039 (13)</td>
- </tr>
- <tr>
- <td class="tabledata">C24</td>
- <td class="tabledata">0.0309 (14)</td>
- <td class="tabledata">0.0492 (18)</td>
- <td class="tabledata">0.0371 (16)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0001 (13)</td>
- <td class="tabledata">0.0020 (12)</td>
- <td class="tabledata">0.0023 (14)</td>
- </tr>
- <tr>
- <td class="tabledata">C27</td>
- <td class="tabledata">0.0368 (15)</td>
- <td class="tabledata">0.0492 (19)</td>
- <td class="tabledata">0.0414 (18)</td>
- <td class="tabledata">0.0023 (13)</td>
- <td class="tabledata">0.0011 (13)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0066 (14)</td>
- </tr>
- <tr>
- <td class="tabledata">C29</td>
- <td class="tabledata">0.0313 (16)</td>
- <td class="tabledata">0.0551 (19)</td>
- <td class="tabledata">0.0335 (16)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0006 (14)</td>
- <td class="tabledata">0.0015 (12)</td>
- <td class="tabledata">0.0042 (14)</td>
- </tr>
- <tr>
- <td class="tabledata">C30</td>
- <td class="tabledata">0.0316 (15)</td>
- <td class="tabledata">0.0512 (19)</td>
- <td class="tabledata">0.0392 (16)</td>
- <td class="tabledata">0.0011 (13)</td>
- <td class="tabledata">0.0010 (12)</td>
- <td class="tabledata">0.0024 (14)</td>
- </tr>
- <tr>
- <td class="tabledata">C35</td>
- <td class="tabledata">0.0376 (16)</td>
- <td class="tabledata">0.062 (2)</td>
- <td class="tabledata">0.0359 (17)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0069 (14)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0004 (13)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0024 (15)</td>
- </tr>
- <tr>
- <td class="tabledata">C36</td>
- <td class="tabledata">0.0392 (16)</td>
- <td class="tabledata">0.0460 (18)</td>
- <td class="tabledata">0.0489 (18)</td>
- <td class="tabledata">0.0012 (13)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0010 (13)</td>
- <td class="tabledata">0.0004 (14)</td>
- </tr>
- <tr>
- <td class="tabledata">C41</td>
- <td class="tabledata">0.0368 (16)</td>
- <td class="tabledata">0.061 (2)</td>
- <td class="tabledata">0.0431 (18)</td>
- <td class="tabledata">0.0006 (15)</td>
- <td class="tabledata">0.0027 (13)</td>
- <td class="tabledata">0.0029 (15)</td>
- </tr>
- <tr>
- <td class="tabledata">C43</td>
- <td class="tabledata">0.0395 (16)</td>
- <td class="tabledata">0.0473 (18)</td>
- <td class="tabledata">0.0514 (19)</td>
- <td class="tabledata">0.0042 (13)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0003 (14)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0063 (14)</td>
- </tr>
- <tr>
- <td class="tabledata">C51</td>
- <td class="tabledata">0.0518 (18)</td>
- <td class="tabledata">0.060 (2)</td>
- <td class="tabledata">0.0418 (18)</td>
- <td class="tabledata">0.0059 (16)</td>
- <td class="tabledata">0.0056 (14)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0144 (16)</td>
- </tr>
- <tr>
- <td class="tabledata">C58</td>
- <td class="tabledata">0.0372 (17)</td>
- <td class="tabledata">0.096 (3)</td>
- <td class="tabledata">0.084 (2)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0118 (17)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0087 (16)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.027 (2)</td>
- </tr>
- <tr>
- <td class="tabledata">C59</td>
- <td class="tabledata">0.0444 (17)</td>
- <td class="tabledata">0.069 (2)</td>
- <td class="tabledata">0.056 (2)</td>
- <td class="tabledata">0.0030 (16)</td>
- <td class="tabledata">0.0080 (14)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0133 (16)</td>
- </tr>
- <tr>
- <td class="tabledata">C63</td>
- <td class="tabledata">0.057 (2)</td>
- <td class="tabledata">0.097 (3)</td>
- <td class="tabledata">0.139 (3)</td>
- <td class="tabledata">0.011 (2)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.026 (2)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.054 (3)</td>
- </tr>
- <tr>
- <td class="tabledata">O5</td>
- <td class="tabledata">0.0576 (14)</td>
- <td class="tabledata">0.0820 (17)</td>
- <td class="tabledata">0.0417 (12)</td>
- <td class="tabledata">0.0082 (11)</td>
- <td class="tabledata">0.0026 (10)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0114 (11)</td>
- </tr>
- <tr>
- <td class="tabledata">O6</td>
- <td class="tabledata">0.0270 (10)</td>
- <td class="tabledata">0.0748 (14)</td>
- <td class="tabledata">0.0543 (12)</td>
- <td class="tabledata">0.0008 (10)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0032 (9)</td>
- <td class="tabledata">0.0147 (10)</td>
- </tr>
- <tr>
- <td class="tabledata">O7</td>
- <td class="tabledata">0.0294 (11)</td>
- <td class="tabledata">0.0941 (16)</td>
- <td class="tabledata">0.0734 (14)</td>
- <td class="tabledata">0.0036 (10)</td>
- <td class="tabledata">0.0048 (10)</td>
- <td class="tabledata">0.0304 (12)</td>
- </tr>
- <tr>
- <td class="tabledata">O8</td>
- <td class="tabledata">0.0317 (10)</td>
- <td class="tabledata">0.0578 (13)</td>
- <td class="tabledata">0.0496 (12)</td>
- <td class="tabledata">0.0032 (9)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0022 (8)</td>
- <td class="tabledata">0.0079 (10)</td>
- </tr>
- <tr>
- <td class="tabledata">N3</td>
- <td class="tabledata">0.0318 (12)</td>
- <td class="tabledata">0.0496 (15)</td>
- <td class="tabledata">0.0391 (13)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0108 (10)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0032 (10)</td>
- <td class="tabledata">0.0063 (11)</td>
- </tr>
- <tr>
- <td class="tabledata">N4</td>
- <td class="tabledata">0.0306 (12)</td>
- <td class="tabledata">0.0542 (15)</td>
- <td class="tabledata">0.0527 (14)</td>
- <td class="tabledata">0.0001 (11)</td>
- <td class="tabledata">0.0004 (10)</td>
- <td class="tabledata">0.0168 (12)</td>
- </tr>
- <tr>
- <td class="tabledata">C8</td>
- <td class="tabledata">0.0321 (15)</td>
- <td class="tabledata">0.0518 (19)</td>
- <td class="tabledata">0.0338 (16)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0057 (14)</td>
- <td class="tabledata">0.0033 (12)</td>
- <td class="tabledata">0.0001 (14)</td>
- </tr>
- <tr>
- <td class="tabledata">C14</td>
- <td class="tabledata">0.0258 (13)</td>
- <td class="tabledata">0.0406 (17)</td>
- <td class="tabledata">0.0355 (15)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0023 (12)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0015 (11)</td>
- <td class="tabledata">0.0010 (13)</td>
- </tr>
- <tr>
- <td class="tabledata">C17</td>
- <td class="tabledata">0.0365 (16)</td>
- <td class="tabledata">0.0526 (19)</td>
- <td class="tabledata">0.0381 (16)</td>
- <td class="tabledata">0.0017 (14)</td>
- <td class="tabledata">0.0009 (13)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0011 (14)</td>
- </tr>
- <tr>
- <td class="tabledata">C23</td>
- <td class="tabledata">0.0287 (14)</td>
- <td class="tabledata">0.0584 (19)</td>
- <td class="tabledata">0.0359 (16)</td>
- <td class="tabledata">0.0008 (13)</td>
- <td class="tabledata">0.0024 (12)</td>
- <td class="tabledata">0.0008 (14)</td>
- </tr>
- <tr>
- <td class="tabledata">C26</td>
- <td class="tabledata">0.0441 (16)</td>
- <td class="tabledata">0.0421 (17)</td>
- <td class="tabledata">0.0440 (18)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0064 (13)</td>
- <td class="tabledata">0.0001 (13)</td>
- <td class="tabledata">0.0040 (14)</td>
- </tr>
- <tr>
- <td class="tabledata">C31</td>
- <td class="tabledata">0.0345 (15)</td>
- <td class="tabledata">0.058 (2)</td>
- <td class="tabledata">0.0352 (16)</td>
- <td class="tabledata">0.0096 (14)</td>
- <td class="tabledata">0.0010 (12)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0061 (15)</td>
- </tr>
- <tr>
- <td class="tabledata">C32</td>
- <td class="tabledata">0.0282 (14)</td>
- <td class="tabledata">0.0474 (18)</td>
- <td class="tabledata">0.0341 (15)</td>
- <td class="tabledata">0.0012 (12)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0030 (11)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0003 (13)</td>
- </tr>
- <tr>
- <td class="tabledata">C34</td>
- <td class="tabledata">0.0291 (14)</td>
- <td class="tabledata">0.0411 (16)</td>
- <td class="tabledata">0.0399 (16)</td>
- <td class="tabledata">0.0011 (12)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0046 (12)</td>
- <td class="tabledata">0.0035 (13)</td>
- </tr>
- <tr>
- <td class="tabledata">C39</td>
- <td class="tabledata">0.0403 (16)</td>
- <td class="tabledata">0.0453 (18)</td>
- <td class="tabledata">0.0495 (19)</td>
- <td class="tabledata">0.0000 (13)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0004 (13)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0054 (15)</td>
- </tr>
- <tr>
- <td class="tabledata">C47</td>
- <td class="tabledata">0.0318 (15)</td>
- <td class="tabledata">0.067 (2)</td>
- <td class="tabledata">0.0568 (19)</td>
- <td class="tabledata">0.0066 (14)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0026 (13)</td>
- <td class="tabledata">0.0089 (16)</td>
- </tr>
- <tr>
- <td class="tabledata">C48</td>
- <td class="tabledata">0.0437 (16)</td>
- <td class="tabledata">0.0440 (18)</td>
- <td class="tabledata">0.0370 (16)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0037 (13)</td>
- <td class="tabledata">0.0002 (12)</td>
- <td class="tabledata">0.0037 (14)</td>
- </tr>
- <tr>
- <td class="tabledata">C55</td>
- <td class="tabledata">0.0383 (16)</td>
- <td class="tabledata">0.080 (2)</td>
- <td class="tabledata">0.0450 (18)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0029 (15)</td>
- <td class="tabledata">0.0054 (13)</td>
- <td class="tabledata">0.0156 (15)</td>
- </tr>
- <tr>
- <td class="tabledata">C57</td>
- <td class="tabledata">0.0512 (18)</td>
- <td class="tabledata">0.059 (2)</td>
- <td class="tabledata">0.0354 (17)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0001 (15)</td>
- <td class="tabledata">0.0069 (13)</td>
- <td class="tabledata">0.0072 (15)</td>
- </tr>
- <tr>
- <td class="tabledata">C62</td>
- <td class="tabledata">0.0480 (19)</td>
- <td class="tabledata">0.070 (2)</td>
- <td class="tabledata">0.077 (2)</td>
- <td class="tabledata">0.0000 (16)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0039 (16)</td>
- <td class="tabledata">0.0214 (18)</td>
- </tr>
- <tr>
- <td class="tabledata">O9</td>
- <td class="tabledata">0.0626 (14)</td>
- <td class="tabledata">0.0743 (16)</td>
- <td class="tabledata">0.0444 (12)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0070 (11)</td>
- <td class="tabledata">0.0098 (10)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0001 (10)</td>
- </tr>
- <tr>
- <td class="tabledata">O10</td>
- <td class="tabledata">0.0288 (10)</td>
- <td class="tabledata">0.0685 (14)</td>
- <td class="tabledata">0.0592 (13)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0029 (9)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0033 (9)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0138 (10)</td>
- </tr>
- <tr>
- <td class="tabledata">O11</td>
- <td class="tabledata">0.0315 (12)</td>
- <td class="tabledata">0.0871 (17)</td>
- <td class="tabledata">0.1094 (18)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0028 (11)</td>
- <td class="tabledata">0.0055 (11)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0312 (13)</td>
- </tr>
- <tr>
- <td class="tabledata">O12</td>
- <td class="tabledata">0.0302 (10)</td>
- <td class="tabledata">0.0586 (14)</td>
- <td class="tabledata">0.0637 (13)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0065 (9)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0012 (9)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0062 (11)</td>
- </tr>
- <tr>
- <td class="tabledata">N5</td>
- <td class="tabledata">0.0310 (12)</td>
- <td class="tabledata">0.0509 (16)</td>
- <td class="tabledata">0.0505 (14)</td>
- <td class="tabledata">0.0057 (11)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0108 (10)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0023 (12)</td>
- </tr>
- <tr>
- <td class="tabledata">N6</td>
- <td class="tabledata">0.0308 (12)</td>
- <td class="tabledata">0.0519 (15)</td>
- <td class="tabledata">0.0492 (14)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0020 (11)</td>
- <td class="tabledata">0.0015 (10)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0118 (11)</td>
- </tr>
- <tr>
- <td class="tabledata">C22</td>
- <td class="tabledata">0.0477 (18)</td>
- <td class="tabledata">0.051 (2)</td>
- <td class="tabledata">0.0478 (19)</td>
- <td class="tabledata">0.0030 (15)</td>
- <td class="tabledata">0.0062 (14)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0099 (15)</td>
- </tr>
- <tr>
- <td class="tabledata">C25</td>
- <td class="tabledata">0.0276 (14)</td>
- <td class="tabledata">0.0390 (17)</td>
- <td class="tabledata">0.0437 (17)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0014 (12)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0043 (12)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0044 (14)</td>
- </tr>
- <tr>
- <td class="tabledata">C33</td>
- <td class="tabledata">0.0301 (14)</td>
- <td class="tabledata">0.059 (2)</td>
- <td class="tabledata">0.0342 (15)</td>
- <td class="tabledata">0.0027 (14)</td>
- <td class="tabledata">0.0019 (12)</td>
- <td class="tabledata">0.0018 (14)</td>
- </tr>
- <tr>
- <td class="tabledata">C37</td>
- <td class="tabledata">0.0313 (15)</td>
- <td class="tabledata">0.0489 (18)</td>
- <td class="tabledata">0.0414 (16)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0010 (13)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0003 (12)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0002 (14)</td>
- </tr>
- <tr>
- <td class="tabledata">C38</td>
- <td class="tabledata">0.0361 (16)</td>
- <td class="tabledata">0.053 (2)</td>
- <td class="tabledata">0.0339 (16)</td>
- <td class="tabledata">0.0029 (14)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0011 (12)</td>
- <td class="tabledata">0.0003 (14)</td>
- </tr>
- <tr>
- <td class="tabledata">C42</td>
- <td class="tabledata">0.0357 (16)</td>
- <td class="tabledata">0.061 (2)</td>
- <td class="tabledata">0.0380 (17)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0056 (14)</td>
- <td class="tabledata">0.0025 (13)</td>
- <td class="tabledata">0.0009 (16)</td>
- </tr>
- <tr>
- <td class="tabledata">C44</td>
- <td class="tabledata">0.0403 (16)</td>
- <td class="tabledata">0.0462 (18)</td>
- <td class="tabledata">0.0459 (18)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0027 (13)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0023 (13)</td>
- <td class="tabledata">0.0001 (15)</td>
- </tr>
- <tr>
- <td class="tabledata">C49</td>
- <td class="tabledata">0.0413 (16)</td>
- <td class="tabledata">0.0430 (18)</td>
- <td class="tabledata">0.0413 (17)</td>
- <td class="tabledata">0.0030 (13)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0036 (12)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0055 (14)</td>
- </tr>
- <tr>
- <td class="tabledata">C52</td>
- <td class="tabledata">0.0264 (14)</td>
- <td class="tabledata">0.0466 (18)</td>
- <td class="tabledata">0.0427 (16)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0025 (12)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0035 (12)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0023 (13)</td>
- </tr>
- <tr>
- <td class="tabledata">C53</td>
- <td class="tabledata">0.0349 (16)</td>
- <td class="tabledata">0.055 (2)</td>
- <td class="tabledata">0.0481 (18)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0014 (15)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0001 (13)</td>
- <td class="tabledata">0.0033 (15)</td>
- </tr>
- <tr>
- <td class="tabledata">C54</td>
- <td class="tabledata">0.0357 (15)</td>
- <td class="tabledata">0.0398 (17)</td>
- <td class="tabledata">0.059 (2)</td>
- <td class="tabledata">0.0057 (13)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0021 (13)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0015 (15)</td>
- </tr>
- <tr>
- <td class="tabledata">C56</td>
- <td class="tabledata">0.0411 (16)</td>
- <td class="tabledata">0.068 (2)</td>
- <td class="tabledata">0.0544 (19)</td>
- <td class="tabledata">0.0036 (15)</td>
- <td class="tabledata">0.0084 (14)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0106 (15)</td>
- </tr>
- <tr>
- <td class="tabledata">C60</td>
- <td class="tabledata">0.0366 (16)</td>
- <td class="tabledata">0.059 (2)</td>
- <td class="tabledata">0.070 (2)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0095 (14)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0065 (14)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0077 (16)</td>
- </tr>
- <tr>
- <td class="tabledata">C61</td>
- <td class="tabledata">0.056 (2)</td>
- <td class="tabledata">0.060 (2)</td>
- <td class="tabledata">0.093 (3)</td>
- <td class="tabledata">0.0000 (17)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0132 (18)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0122 (19)</td>
- </tr>
- <tr>
- <td class="tabledata">O13</td>
- <td class="tabledata">0.0445 (15)</td>
- <td class="tabledata">0.109 (2)</td>
- <td class="tabledata">0.0898 (18)</td>
- <td class="tabledata">0.0123 (14)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0036 (14)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0457 (15)</td>
- </tr>
- <tr>
- <td class="tabledata">O14</td>
- <td class="tabledata">0.0466 (15)</td>
- <td class="tabledata">0.102 (2)</td>
- <td class="tabledata">0.103 (2)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0050 (14)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0046 (14)</td>
- <td class="tabledata">0.0502 (16)</td>
- </tr>
- <tr>
- <td class="tabledata">O15</td>
- <td class="tabledata">0.0438 (14)</td>
- <td class="tabledata">0.131 (2)</td>
- <td class="tabledata">0.0886 (19)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0107 (15)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0047 (13)</td>
- <td class="tabledata">0.0552 (16)</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">O1-C35</td>
- <td width="20%" class="tabledata">1.371 (3)</td>
- <td width="30%" class="tabledata">C58-H58B</td>
- <td width="20%" class="tabledata">0.97</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O2-C29</td>
- <td width="20%" class="tabledata">1.243 (3)</td>
- <td width="30%" class="tabledata">C58-H58A</td>
- <td width="20%" class="tabledata">0.97</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O3-C41</td>
- <td width="20%" class="tabledata">1.208 (3)</td>
- <td width="30%" class="tabledata">C59-H59A</td>
- <td width="20%" class="tabledata">0.96</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O4-C41</td>
- <td width="20%" class="tabledata">1.339 (3)</td>
- <td width="30%" class="tabledata">C59-H59C</td>
- <td width="20%" class="tabledata">0.96</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O4-C58</td>
- <td width="20%" class="tabledata">1.456 (3)</td>
- <td width="30%" class="tabledata">C59-H59B</td>
- <td width="20%" class="tabledata">0.96</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O1-H1</td>
- <td width="20%" class="tabledata">0.82</td>
- <td width="30%" class="tabledata">C63-H63B</td>
- <td width="20%" class="tabledata">0.96</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O5-C31</td>
- <td width="20%" class="tabledata">1.370 (3)</td>
- <td width="30%" class="tabledata">C63-H63C</td>
- <td width="20%" class="tabledata">0.96</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O6-C8</td>
- <td width="20%" class="tabledata">1.240 (3)</td>
- <td width="30%" class="tabledata">C63-H63A</td>
- <td width="20%" class="tabledata">0.96</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O7-C17</td>
- <td width="20%" class="tabledata">1.212 (3)</td>
- <td width="30%" class="tabledata">C14-C34</td>
- <td width="20%" class="tabledata">1.527 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O8-C17</td>
- <td width="20%" class="tabledata">1.349 (3)</td>
- <td width="30%" class="tabledata">C14-C26</td>
- <td width="20%" class="tabledata">1.385 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O8-C47</td>
- <td width="20%" class="tabledata">1.450 (3)</td>
- <td width="30%" class="tabledata">C14-C48</td>
- <td width="20%" class="tabledata">1.382 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O5-H5</td>
- <td width="20%" class="tabledata">0.82</td>
- <td width="30%" class="tabledata">C17-C32</td>
- <td width="20%" class="tabledata">1.463 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O9-C42</td>
- <td width="20%" class="tabledata">1.370 (3)</td>
- <td width="30%" class="tabledata">C23-C55</td>
- <td width="20%" class="tabledata">1.491 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O10-C38</td>
- <td width="20%" class="tabledata">1.242 (3)</td>
- <td width="30%" class="tabledata">C23-C32</td>
- <td width="20%" class="tabledata">1.345 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O11-C53</td>
- <td width="20%" class="tabledata">1.212 (3)</td>
- <td width="30%" class="tabledata">C26-C57</td>
- <td width="20%" class="tabledata">1.371 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O12-C60</td>
- <td width="20%" class="tabledata">1.445 (3)</td>
- <td width="30%" class="tabledata">C31-C57</td>
- <td width="20%" class="tabledata">1.376 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O12-C53</td>
- <td width="20%" class="tabledata">1.340 (4)</td>
- <td width="30%" class="tabledata">C31-C39</td>
- <td width="20%" class="tabledata">1.377 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O9-H9A</td>
- <td width="20%" class="tabledata">0.82</td>
- <td width="30%" class="tabledata">C32-C34</td>
- <td width="20%" class="tabledata">1.514 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O13-H13A</td>
- <td width="20%" class="tabledata">0.89 (3)</td>
- <td width="30%" class="tabledata">C39-C48</td>
- <td width="20%" class="tabledata">1.381 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O13-H13B</td>
- <td width="20%" class="tabledata">0.86 (3)</td>
- <td width="30%" class="tabledata">C47-C62</td>
- <td width="20%" class="tabledata">1.493 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O14-H14A</td>
- <td width="20%" class="tabledata">0.93 (4)</td>
- <td width="30%" class="tabledata">C26-H26</td>
- <td width="20%" class="tabledata">0.93</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O14-H14B</td>
- <td width="20%" class="tabledata">0.86 (3)</td>
- <td width="30%" class="tabledata">C34-H34</td>
- <td width="20%" class="tabledata">0.98</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N1-C29</td>
- <td width="20%" class="tabledata">1.330 (3)</td>
- <td width="30%" class="tabledata">C39-H39</td>
- <td width="20%" class="tabledata">0.93</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N1-C9</td>
- <td width="20%" class="tabledata">1.473 (3)</td>
- <td width="30%" class="tabledata">C47-H47B</td>
- <td width="20%" class="tabledata">0.97</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N2-C29</td>
- <td width="20%" class="tabledata">1.364 (3)</td>
- <td width="30%" class="tabledata">C47-H47A</td>
- <td width="20%" class="tabledata">0.97</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N2-C30</td>
- <td width="20%" class="tabledata">1.383 (3)</td>
- <td width="30%" class="tabledata">C48-H48</td>
- <td width="20%" class="tabledata">0.93</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N1-H11</td>
- <td width="20%" class="tabledata">0.86</td>
- <td width="30%" class="tabledata">C55-H55C</td>
- <td width="20%" class="tabledata">0.96</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N2-H2</td>
- <td width="20%" class="tabledata">0.86</td>
- <td width="30%" class="tabledata">C55-H55A</td>
- <td width="20%" class="tabledata">0.96</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O15-H15B</td>
- <td width="20%" class="tabledata">0.88 (3)</td>
- <td width="30%" class="tabledata">C55-H55B</td>
- <td width="20%" class="tabledata">0.96</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O15-H15A</td>
- <td width="20%" class="tabledata">1.03 (4)</td>
- <td width="30%" class="tabledata">C57-H57</td>
- <td width="20%" class="tabledata">0.93</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N3-C34</td>
- <td width="20%" class="tabledata">1.471 (3)</td>
- <td width="30%" class="tabledata">C62-H62C</td>
- <td width="20%" class="tabledata">0.96</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N3-C8</td>
- <td width="20%" class="tabledata">1.327 (3)</td>
- <td width="30%" class="tabledata">C62-H62B</td>
- <td width="20%" class="tabledata">0.96</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N4-C23</td>
- <td width="20%" class="tabledata">1.388 (3)</td>
- <td width="30%" class="tabledata">C62-H62A</td>
- <td width="20%" class="tabledata">0.96</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N4-C8</td>
- <td width="20%" class="tabledata">1.360 (3)</td>
- <td width="30%" class="tabledata">C22-C54</td>
- <td width="20%" class="tabledata">1.384 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N3-H3</td>
- <td width="20%" class="tabledata">0.86</td>
- <td width="30%" class="tabledata">C22-C42</td>
- <td width="20%" class="tabledata">1.371 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N4-H4</td>
- <td width="20%" class="tabledata">0.86</td>
- <td width="30%" class="tabledata">C25-C54</td>
- <td width="20%" class="tabledata">1.384 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N5-C52</td>
- <td width="20%" class="tabledata">1.472 (3)</td>
- <td width="30%" class="tabledata">C25-C52</td>
- <td width="20%" class="tabledata">1.524 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N5-C38</td>
- <td width="20%" class="tabledata">1.327 (3)</td>
- <td width="30%" class="tabledata">C25-C49</td>
- <td width="20%" class="tabledata">1.380 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N6-C38</td>
- <td width="20%" class="tabledata">1.367 (3)</td>
- <td width="30%" class="tabledata">C33-C56</td>
- <td width="20%" class="tabledata">1.491 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N6-C33</td>
- <td width="20%" class="tabledata">1.396 (3)</td>
- <td width="30%" class="tabledata">C33-C37</td>
- <td width="20%" class="tabledata">1.337 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N5-H511</td>
- <td width="20%" class="tabledata">0.86</td>
- <td width="30%" class="tabledata">C37-C53</td>
- <td width="20%" class="tabledata">1.464 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N6-H6</td>
- <td width="20%" class="tabledata">0.86</td>
- <td width="30%" class="tabledata">C37-C52</td>
- <td width="20%" class="tabledata">1.517 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C9-C24</td>
- <td width="20%" class="tabledata">1.511 (3)</td>
- <td width="30%" class="tabledata">C42-C44</td>
- <td width="20%" class="tabledata">1.379 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C9-C18</td>
- <td width="20%" class="tabledata">1.525 (3)</td>
- <td width="30%" class="tabledata">C44-C49</td>
- <td width="20%" class="tabledata">1.378 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C18-C27</td>
- <td width="20%" class="tabledata">1.383 (4)</td>
- <td width="30%" class="tabledata">C60-C61</td>
- <td width="20%" class="tabledata">1.491 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C18-C43</td>
- <td width="20%" class="tabledata">1.386 (4)</td>
- <td width="30%" class="tabledata">C22-H22</td>
- <td width="20%" class="tabledata">0.93</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C24-C30</td>
- <td width="20%" class="tabledata">1.351 (4)</td>
- <td width="30%" class="tabledata">C44-H44</td>
- <td width="20%" class="tabledata">0.93</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C24-C41</td>
- <td width="20%" class="tabledata">1.464 (3)</td>
- <td width="30%" class="tabledata">C49-H49</td>
- <td width="20%" class="tabledata">0.93</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C27-C36</td>
- <td width="20%" class="tabledata">1.376 (4)</td>
- <td width="30%" class="tabledata">C52-H52</td>
- <td width="20%" class="tabledata">0.98</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C30-C59</td>
- <td width="20%" class="tabledata">1.492 (3)</td>
- <td width="30%" class="tabledata">C54-H54</td>
- <td width="20%" class="tabledata">0.93</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C35-C36</td>
- <td width="20%" class="tabledata">1.384 (4)</td>
- <td width="30%" class="tabledata">C56-H56A</td>
- <td width="20%" class="tabledata">0.96</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C35-C51</td>
- <td width="20%" class="tabledata">1.369 (4)</td>
- <td width="30%" class="tabledata">C56-H56B</td>
- <td width="20%" class="tabledata">0.96</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C43-C51</td>
- <td width="20%" class="tabledata">1.382 (4)</td>
- <td width="30%" class="tabledata">C56-H56C</td>
- <td width="20%" class="tabledata">0.96</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C58-C63</td>
- <td width="20%" class="tabledata">1.451 (5)</td>
- <td width="30%" class="tabledata">C60-H60A</td>
- <td width="20%" class="tabledata">0.97</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C9-H9</td>
- <td width="20%" class="tabledata">0.98</td>
- <td width="30%" class="tabledata">C60-H60B</td>
- <td width="20%" class="tabledata">0.97</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C27-H27</td>
- <td width="20%" class="tabledata">0.93</td>
- <td width="30%" class="tabledata">C61-H61C</td>
- <td width="20%" class="tabledata">0.96</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C36-H36</td>
- <td width="20%" class="tabledata">0.93</td>
- <td width="30%" class="tabledata">C61-H61A</td>
- <td width="20%" class="tabledata">0.96</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C43-H43</td>
- <td width="20%" class="tabledata">0.93</td>
- <td width="30%" class="tabledata">C61-H61B</td>
- <td width="20%" class="tabledata">0.96</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C51-H51</td>
- <td width="20%" class="tabledata">0.93</td>
- <td width="30%" class="tabledata"/>
- <td width="20%" class="tabledata"/>
- </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">O1···O14</td>
- <td width="20%" class="tabledata">2.657 (3)</td>
- <td width="30%" class="tabledata">
- C51···H54<sup>ii</sup></td>
- <td width="20%" class="tabledata">3.00</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">
- O2···C8<sup>i</sup></td>
- <td width="20%" class="tabledata">3.313 (3)</td>
- <td width="30%" class="tabledata">
- C53···H14B<sup>viii</sup></td>
- <td width="20%" class="tabledata">3.06 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O2···O13</td>
- <td width="20%" class="tabledata">2.834 (3)</td>
- <td width="30%" class="tabledata">C53···H56C</td>
- <td width="20%" class="tabledata">2.67</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">
- O2···O9<sup>ii</sup></td>
- <td width="20%" class="tabledata">3.225 (3)</td>
- <td width="30%" class="tabledata">
- C54···H39<sup>vii</sup></td>
- <td width="20%" class="tabledata">3.09</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">
- O2···N2<sup>iii</sup></td>
- <td width="20%" class="tabledata">2.882 (3)</td>
- <td width="30%" class="tabledata">
- C56···H60A<sup>xi</sup></td>
- <td width="20%" class="tabledata">3.06</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O3···C59</td>
- <td width="20%" class="tabledata">2.834 (3)</td>
- <td width="30%" class="tabledata">
- C56···H15A<sup>i</sup></td>
- <td width="20%" class="tabledata">3.08 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">
- O3···O13<sup>iv</sup></td>
- <td width="20%" class="tabledata">2.789 (3)</td>
- <td width="30%" class="tabledata">
- C58···H13A<sup>iv</sup></td>
- <td width="20%" class="tabledata">3.04 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O4···C18</td>
- <td width="20%" class="tabledata">3.068 (3)</td>
- <td width="30%" class="tabledata">
- C60···H14B<sup>viii</sup></td>
- <td width="20%" class="tabledata">2.96 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O5···O13</td>
- <td width="20%" class="tabledata">2.633 (3)</td>
- <td width="30%" class="tabledata">H1···H14A</td>
- <td width="20%" class="tabledata">2.36</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O5···N1</td>
- <td width="20%" class="tabledata">32 (3)</td>
- <td width="30%" class="tabledata">H1···H36</td>
- <td width="20%" class="tabledata">2.30</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">
- O6···N6<sup>v</sup></td>
- <td width="20%" class="tabledata">2.862 (3)</td>
- <td width="30%" class="tabledata">
- H1···H511<sup>ii</sup></td>
- <td width="20%" class="tabledata">2.43</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O6···O15</td>
- <td width="20%" class="tabledata">2.747 (3)</td>
- <td width="30%" class="tabledata">H1···H14B</td>
- <td width="20%" class="tabledata">2.52</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">
- O6···C29<sup>v</sup></td>
- <td width="20%" class="tabledata">3.325 (3)</td>
- <td width="30%" class="tabledata">H1···O14</td>
- <td width="20%" class="tabledata">1.84</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O7···C55</td>
- <td width="20%" class="tabledata">2.858 (3)</td>
- <td width="30%" class="tabledata">
- H2···O2<sup>iii</sup></td>
- <td width="20%" class="tabledata">2.05</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">
- O7···O15<sup>vi</sup></td>
- <td width="20%" class="tabledata">2.809 (3)</td>
- <td width="30%" class="tabledata">H2···H59B</td>
- <td width="20%" class="tabledata">2.17</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O8···C14</td>
- <td width="20%" class="tabledata">3.158 (3)</td>
- <td width="30%" class="tabledata">
- H2···C29<sup>iii</sup></td>
- <td width="20%" class="tabledata">2.94</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O9···N3</td>
- <td width="20%" class="tabledata">3.079 (3)</td>
- <td width="30%" class="tabledata">H3···O9</td>
- <td width="20%" class="tabledata">2.25</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">
- O9···O2<sup>vii</sup></td>
- <td width="20%" class="tabledata">3.225 (3)</td>
- <td width="30%" class="tabledata">H3···H9A</td>
- <td width="20%" class="tabledata">2.33</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O9···O15</td>
- <td width="20%" class="tabledata">2.627 (3)</td>
- <td width="30%" class="tabledata">
- H4···O10<sup>v</sup></td>
- <td width="20%" class="tabledata">1.99</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">
- O10···O14<sup>vii</sup></td>
- <td width="20%" class="tabledata">2.752 (3)</td>
- <td width="30%" class="tabledata">H4···H55B</td>
- <td width="20%" class="tabledata">2.32</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">
- O10···N4<sup>i</sup></td>
- <td width="20%" class="tabledata">2.854 (3)</td>
- <td width="30%" class="tabledata">
- H4···C38<sup>v</sup></td>
- <td width="20%" class="tabledata">2.88</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">
- O11···O14<sup>viii</sup></td>
- <td width="20%" class="tabledata">2.856 (3)</td>
- <td width="30%" class="tabledata">H5···H13B</td>
- <td width="20%" class="tabledata">2.17</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O11···C56</td>
- <td width="20%" class="tabledata">2.890 (3)</td>
- <td width="30%" class="tabledata">H5···H13A</td>
- <td width="20%" class="tabledata">2.30</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O12···C25</td>
- <td width="20%" class="tabledata">3.108 (3)</td>
- <td width="30%" class="tabledata">H5···O13</td>
- <td width="20%" class="tabledata">1.82</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O13···O5</td>
- <td width="20%" class="tabledata">2.633 (3)</td>
- <td width="30%" class="tabledata">H5···H39</td>
- <td width="20%" class="tabledata">2.32</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">
- O13···O3<sup>vi</sup></td>
- <td width="20%" class="tabledata">2.789 (3)</td>
- <td width="30%" class="tabledata">H5···H11</td>
- <td width="20%" class="tabledata">2.26</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O13···O2</td>
- <td width="20%" class="tabledata">2.834 (3)</td>
- <td width="30%" class="tabledata">
- H6···O6<sup>i</sup></td>
- <td width="20%" class="tabledata">2.05</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">
- O14···O11<sup>ix</sup></td>
- <td width="20%" class="tabledata">2.856 (3)</td>
- <td width="30%" class="tabledata">H6···H56B</td>
- <td width="20%" class="tabledata">2.30</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">
- O14···C60<sup>ix</sup></td>
- <td width="20%" class="tabledata">3.273 (3)</td>
- <td width="30%" class="tabledata">
- H6···C8<sup>i</sup></td>
- <td width="20%" class="tabledata">2.93</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">
- O14···O10<sup>ii</sup></td>
- <td width="20%" class="tabledata">2.752 (3)</td>
- <td width="30%" class="tabledata">H9···O4</td>
- <td width="20%" class="tabledata">2.39</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O14···O1</td>
- <td width="20%" class="tabledata">2.657 (3)</td>
- <td width="30%" class="tabledata">H9···H43</td>
- <td width="20%" class="tabledata">2.43</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O15···C42</td>
- <td width="20%" class="tabledata">3.395 (4)</td>
- <td width="30%" class="tabledata">H9A···H44</td>
- <td width="20%" class="tabledata">2.33</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O15···O9</td>
- <td width="20%" class="tabledata">2.627 (3)</td>
- <td width="30%" class="tabledata">H9A···H15A</td>
- <td width="20%" class="tabledata">2.30</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">
- O15···C47<sup>iv</sup></td>
- <td width="20%" class="tabledata">3.392 (4)</td>
- <td width="30%" class="tabledata">H9A···H15B</td>
- <td width="20%" class="tabledata">2.41</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O15···C44</td>
- <td width="20%" class="tabledata">3.378 (4)</td>
- <td width="30%" class="tabledata">H9A···H3</td>
- <td width="20%" class="tabledata">2.33</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O15···O6</td>
- <td width="20%" class="tabledata">2.747 (3)</td>
- <td width="30%" class="tabledata">H9A···O15</td>
- <td width="20%" class="tabledata">1.81</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">
- O15···O7<sup>iv</sup></td>
- <td width="20%" class="tabledata">2.809 (3)</td>
- <td width="30%" class="tabledata">H11···C31</td>
- <td width="20%" class="tabledata">3.03</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">
- O1···H511<sup>ii</sup></td>
- <td width="20%" class="tabledata">2.47</td>
- <td width="30%" class="tabledata">H11···H5</td>
- <td width="20%" class="tabledata">2.26</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">
- O1···H56A<sup>v</sup></td>
- <td width="20%" class="tabledata">2.80</td>
- <td width="30%" class="tabledata">H11···O5</td>
- <td width="20%" class="tabledata">2.14</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O2···H13B</td>
- <td width="20%" class="tabledata">2.02 (3)</td>
- <td width="30%" class="tabledata">
- H13A···O3<sup>vi</sup></td>
- <td width="20%" class="tabledata">1.91 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">
- O2···H2<sup>iii</sup></td>
- <td width="20%" class="tabledata">2.05</td>
- <td width="30%" class="tabledata">H13A···H5</td>
- <td width="20%" class="tabledata">2.30</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">
- O2···H59B<sup>iii</sup></td>
- <td width="20%" class="tabledata">2.83</td>
- <td width="30%" class="tabledata">
- H13A···C58<sup>vi</sup></td>
- <td width="20%" class="tabledata">3.04 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">
- O3···H13A<sup>iv</sup></td>
- <td width="20%" class="tabledata">1.91 (3)</td>
- <td width="30%" class="tabledata">
- H13A···C41<sup>vi</sup></td>
- <td width="20%" class="tabledata">2.96 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O3···H58B</td>
- <td width="20%" class="tabledata">2.57</td>
- <td width="30%" class="tabledata">
- H13A···H58B<sup>vi</sup></td>
- <td width="20%" class="tabledata">2.51</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O3···H58A</td>
- <td width="20%" class="tabledata">2.67</td>
- <td width="30%" class="tabledata">H13B···O5</td>
- <td width="20%" class="tabledata">2.91 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O3···H59A</td>
- <td width="20%" class="tabledata">2.25</td>
- <td width="30%" class="tabledata">H13B···H5</td>
- <td width="20%" class="tabledata">2.17</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O4···H9</td>
- <td width="20%" class="tabledata">2.39</td>
- <td width="30%" class="tabledata">H13B···O2</td>
- <td width="20%" class="tabledata">2.02 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O5···H11</td>
- <td width="20%" class="tabledata">2.14</td>
- <td width="30%" class="tabledata">
- H13B···H59B<sup>iii</sup></td>
- <td width="20%" class="tabledata">2.49</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O5···H13B</td>
- <td width="20%" class="tabledata">2.91 (4)</td>
- <td width="30%" class="tabledata">H13B···C29</td>
- <td width="20%" class="tabledata">2.93 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">
- O5···H55B<sup>i</sup></td>
- <td width="20%" class="tabledata">2.70</td>
- <td width="30%" class="tabledata">
- H14A···C38<sup>ii</sup></td>
- <td width="20%" class="tabledata">2.79 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O6···H15A</td>
- <td width="20%" class="tabledata">1.78 (4)</td>
- <td width="30%" class="tabledata">
- H14A···O10<sup>ii</sup></td>
- <td width="20%" class="tabledata">1.88 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">
- O6···H6<sup>v</sup></td>
- <td width="20%" class="tabledata">2.05</td>
- <td width="30%" class="tabledata">H14A···H1</td>
- <td width="20%" class="tabledata">2.36</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">
- O7···H15B<sup>vi</sup></td>
- <td width="20%" class="tabledata">1.93 (3)</td>
- <td width="30%" class="tabledata">H14B···H1</td>
- <td width="20%" class="tabledata">2.52</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O7···H55C</td>
- <td width="20%" class="tabledata">2.22</td>
- <td width="30%" class="tabledata">
- H14B···C60<sup>ix</sup></td>
- <td width="20%" class="tabledata">2.96 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O7···H47A</td>
- <td width="20%" class="tabledata">2.55</td>
- <td width="30%" class="tabledata">
- H14B···C53<sup>ix</sup></td>
- <td width="20%" class="tabledata">3.06 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O7···H47B</td>
- <td width="20%" class="tabledata">2.68</td>
- <td width="30%" class="tabledata">
- H14B···O11<sup>ix</sup></td>
- <td width="20%" class="tabledata">2.02 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O8···H34</td>
- <td width="20%" class="tabledata">2.38</td>
- <td width="30%" class="tabledata">
- H14B···H60B<sup>ix</sup></td>
- <td width="20%" class="tabledata">2.52</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O9···H3</td>
- <td width="20%" class="tabledata">2.25</td>
- <td width="30%" class="tabledata">H15A···C8</td>
- <td width="20%" class="tabledata">2.75 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">
- O10···H4<sup>i</sup></td>
- <td width="20%" class="tabledata">1.99</td>
- <td width="30%" class="tabledata">
- H15A···C56<sup>v</sup></td>
- <td width="20%" class="tabledata">3.08 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">
- O10···H14A<sup>vii</sup></td>
- <td width="20%" class="tabledata">1.88 (4)</td>
- <td width="30%" class="tabledata">H15A···H9A</td>
- <td width="20%" class="tabledata">2.30</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O11···H60B</td>
- <td width="20%" class="tabledata">2.58</td>
- <td width="30%" class="tabledata">H15A···O6</td>
- <td width="20%" class="tabledata">1.78 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">
- O11···H14B<sup>viii</sup></td>
- <td width="20%" class="tabledata">2.02 (3)</td>
- <td width="30%" class="tabledata">
- H15A···H56B<sup>v</sup></td>
- <td width="20%" class="tabledata">2.59</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O11···H60A</td>
- <td width="20%" class="tabledata">2.64</td>
- <td width="30%" class="tabledata">
- H15B···O7<sup>iv</sup></td>
- <td width="20%" class="tabledata">1.93 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O11···H56C</td>
- <td width="20%" class="tabledata">2.18</td>
- <td width="30%" class="tabledata">
- H15B···C17<sup>iv</sup></td>
- <td width="20%" class="tabledata">2.98 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O12···H52</td>
- <td width="20%" class="tabledata">2.35</td>
- <td width="30%" class="tabledata">
- H15B···C47<sup>iv</sup></td>
- <td width="20%" class="tabledata">2.96 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">
- O13···H58B<sup>vi</sup></td>
- <td width="20%" class="tabledata">2.89</td>
- <td width="30%" class="tabledata">H15B···H9A</td>
- <td width="20%" class="tabledata">2.41</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O13···H5</td>
- <td width="20%" class="tabledata">1.82</td>
- <td width="30%" class="tabledata">
- H15B···H47A<sup>iv</sup></td>
- <td width="20%" class="tabledata">2.42</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O13···H39</td>
- <td width="20%" class="tabledata">2.82</td>
- <td width="30%" class="tabledata">H26···C42</td>
- <td width="20%" class="tabledata">3.01</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">
- O14···H60A<sup>ix</sup></td>
- <td width="20%" class="tabledata">2.91</td>
- <td width="30%" class="tabledata">
- H26···C36<sup>vii</sup></td>
- <td width="20%" class="tabledata">2.88</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O14···H36</td>
- <td width="20%" class="tabledata">2.85</td>
- <td width="30%" class="tabledata">H26···H34</td>
- <td width="20%" class="tabledata">2.42</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O14···H1</td>
- <td width="20%" class="tabledata">1.84</td>
- <td width="30%" class="tabledata">
- H26···C27<sup>vii</sup></td>
- <td width="20%" class="tabledata">3.03</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">
- O14···H60B<sup>ix</sup></td>
- <td width="20%" class="tabledata">2.75</td>
- <td width="30%" class="tabledata">
- H26···H36<sup>vii</sup></td>
- <td width="20%" class="tabledata">2.54</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">
- O15···H59C<sup>v</sup></td>
- <td width="20%" class="tabledata">2.89</td>
- <td width="30%" class="tabledata">
- H27···H62C<sup>ii</sup></td>
- <td width="20%" class="tabledata">2.55</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">
- O15···H47A<sup>iv</sup></td>
- <td width="20%" class="tabledata">2.75</td>
- <td width="30%" class="tabledata">H27···C24</td>
- <td width="20%" class="tabledata">2.64</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O15···H9A</td>
- <td width="20%" class="tabledata">1.81</td>
- <td width="30%" class="tabledata">H27···C30</td>
- <td width="20%" class="tabledata">3.01</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O15···H44</td>
- <td width="20%" class="tabledata">2.76</td>
- <td width="30%" class="tabledata">H34···H26</td>
- <td width="20%" class="tabledata">2.42</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N1···O5</td>
- <td width="20%" class="tabledata">32 (3)</td>
- <td width="30%" class="tabledata">H34···O8</td>
- <td width="20%" class="tabledata">2.38</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">
- N2···O2<sup>iii</sup></td>
- <td width="20%" class="tabledata">2.882 (3)</td>
- <td width="30%" class="tabledata">H36···O14</td>
- <td width="20%" class="tabledata">2.85</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N3···O9</td>
- <td width="20%" class="tabledata">3.079 (3)</td>
- <td width="30%" class="tabledata">
- H36···H26<sup>ii</sup></td>
- <td width="20%" class="tabledata">2.54</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">
- N4···O10<sup>v</sup></td>
- <td width="20%" class="tabledata">2.854 (3)</td>
- <td width="30%" class="tabledata">H36···H1</td>
- <td width="20%" class="tabledata">2.30</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">
- N6···O6<sup>i</sup></td>
- <td width="20%" class="tabledata">2.862 (3)</td>
- <td width="30%" class="tabledata">
- H36···C26<sup>ii</sup></td>
- <td width="20%" class="tabledata">2.97</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">
- C8···O2<sup>v</sup></td>
- <td width="20%" class="tabledata">3.313 (3)</td>
- <td width="30%" class="tabledata">
- H39···C54<sup>ii</sup></td>
- <td width="20%" class="tabledata">3.09</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">
- C8···C29<sup>v</sup></td>
- <td width="20%" class="tabledata">3.432 (4)</td>
- <td width="30%" class="tabledata">H39···O13</td>
- <td width="20%" class="tabledata">2.82</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C14···O8</td>
- <td width="20%" class="tabledata">3.158 (3)</td>
- <td width="30%" class="tabledata">
- H39···C22<sup>ii</sup></td>
- <td width="20%" class="tabledata">3.04</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C17···C48</td>
- <td width="20%" class="tabledata">3.574 (3)</td>
- <td width="30%" class="tabledata">H39···H5</td>
- <td width="20%" class="tabledata">2.32</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C18···O4</td>
- <td width="20%" class="tabledata">3.068 (3)</td>
- <td width="30%" class="tabledata">H43···H44</td>
- <td width="20%" class="tabledata">2.58</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C23···C48</td>
- <td width="20%" class="tabledata">3.466 (3)</td>
- <td width="30%" class="tabledata">H43···H9</td>
- <td width="20%" class="tabledata">2.43</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C25···O12</td>
- <td width="20%" class="tabledata">3.108 (3)</td>
- <td width="30%" class="tabledata">H43···C44</td>
- <td width="20%" class="tabledata">3.08</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">
- C26···C36<sup>vii</sup></td>
- <td width="20%" class="tabledata">3.525 (4)</td>
- <td width="30%" class="tabledata">H43···C31</td>
- <td width="20%" class="tabledata">3.07</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C26···C42</td>
- <td width="20%" class="tabledata">3.594 (3)</td>
- <td width="30%" class="tabledata">H44···C43</td>
- <td width="20%" class="tabledata">3.07</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C27···C30</td>
- <td width="20%" class="tabledata">3.593 (4)</td>
- <td width="30%" class="tabledata">H44···O15</td>
- <td width="20%" class="tabledata">2.76</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C27···C41</td>
- <td width="20%" class="tabledata">3.492 (4)</td>
- <td width="30%" class="tabledata">H44···H9A</td>
- <td width="20%" class="tabledata">2.33</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">
- C29···O6<sup>i</sup></td>
- <td width="20%" class="tabledata">3.325 (3)</td>
- <td width="30%" class="tabledata">H44···H43</td>
- <td width="20%" class="tabledata">2.58</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">
- C29···C8<sup>i</sup></td>
- <td width="20%" class="tabledata">3.432 (4)</td>
- <td width="30%" class="tabledata">
- H47A···H15B<sup>vi</sup></td>
- <td width="20%" class="tabledata">2.42</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C30···C27</td>
- <td width="20%" class="tabledata">3.593 (4)</td>
- <td width="30%" class="tabledata">
- H47A···C44<sup>vi</sup></td>
- <td width="20%" class="tabledata">2.97</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C33···C49</td>
- <td width="20%" class="tabledata">3.475 (4)</td>
- <td width="30%" class="tabledata">H47A···O7</td>
- <td width="20%" class="tabledata">2.55</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">
- C35···C54<sup>ii</sup></td>
- <td width="20%" class="tabledata">3.527 (3)</td>
- <td width="30%" class="tabledata">
- H47A···O15<sup>vi</sup></td>
- <td width="20%" class="tabledata">2.75</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">
- C36···C26<sup>ii</sup></td>
- <td width="20%" class="tabledata">3.525 (4)</td>
- <td width="30%" class="tabledata">H47B···O7</td>
- <td width="20%" class="tabledata">2.68</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">
- C39···C58<sup>vi</sup></td>
- <td width="20%" class="tabledata">3.556 (3)</td>
- <td width="30%" class="tabledata">
- H47B···H59C<sup>xii</sup></td>
- <td width="20%" class="tabledata">2.50</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C41···C27</td>
- <td width="20%" class="tabledata">3.492 (4)</td>
- <td width="30%" class="tabledata">H48···C32</td>
- <td width="20%" class="tabledata">2.64</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C42···O15</td>
- <td width="20%" class="tabledata">3.395 (4)</td>
- <td width="30%" class="tabledata">H48···C23</td>
- <td width="20%" class="tabledata">2.86</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C42···C26</td>
- <td width="20%" class="tabledata">3.594 (3)</td>
- <td width="30%" class="tabledata">H49···H63C</td>
- <td width="20%" class="tabledata">2.59</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C44···O15</td>
- <td width="20%" class="tabledata">3.378 (4)</td>
- <td width="30%" class="tabledata">H49···C37</td>
- <td width="20%" class="tabledata">2.64</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">
- C47···O15<sup>vi</sup></td>
- <td width="20%" class="tabledata">3.392 (4)</td>
- <td width="30%" class="tabledata">H49···C33</td>
- <td width="20%" class="tabledata">2.87</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C48···C23</td>
- <td width="20%" class="tabledata">3.466 (3)</td>
- <td width="30%" class="tabledata">H52···H54</td>
- <td width="20%" class="tabledata">2.41</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C48···C17</td>
- <td width="20%" class="tabledata">3.574 (3)</td>
- <td width="30%" class="tabledata">H52···O12</td>
- <td width="20%" class="tabledata">2.35</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C49···C33</td>
- <td width="20%" class="tabledata">3.475 (4)</td>
- <td width="30%" class="tabledata">
- H54···C35<sup>vii</sup></td>
- <td width="20%" class="tabledata">3.04</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C49···C53</td>
- <td width="20%" class="tabledata">3.565 (4)</td>
- <td width="30%" class="tabledata">
- H54···C51<sup>vii</sup></td>
- <td width="20%" class="tabledata">3.00</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C53···C49</td>
- <td width="20%" class="tabledata">3.565 (4)</td>
- <td width="30%" class="tabledata">H54···H52</td>
- <td width="20%" class="tabledata">2.41</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">
- C54···C35<sup>vii</sup></td>
- <td width="20%" class="tabledata">3.527 (3)</td>
- <td width="30%" class="tabledata">
- H55A···H61A<sup>ii</sup></td>
- <td width="20%" class="tabledata">2.55</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C55···O7</td>
- <td width="20%" class="tabledata">2.858 (3)</td>
- <td width="30%" class="tabledata">
- H55B···O5<sup>v</sup></td>
- <td width="20%" class="tabledata">2.70</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C56···O11</td>
- <td width="20%" class="tabledata">2.890 (3)</td>
- <td width="30%" class="tabledata">H55B···H4</td>
- <td width="20%" class="tabledata">2.32</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">
- C58···C39<sup>iv</sup></td>
- <td width="20%" class="tabledata">3.556 (3)</td>
- <td width="30%" class="tabledata">H55C···C17</td>
- <td width="20%" class="tabledata">2.70</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C59···O3</td>
- <td width="20%" class="tabledata">2.834 (3)</td>
- <td width="30%" class="tabledata">H55C···O7</td>
- <td width="20%" class="tabledata">2.22</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">
- C60···O14<sup>viii</sup></td>
- <td width="20%" class="tabledata">3.273 (3)</td>
- <td width="30%" class="tabledata">
- H56A···O1<sup>i</sup></td>
- <td width="20%" class="tabledata">2.80</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C8···H15A</td>
- <td width="20%" class="tabledata">2.75 (4)</td>
- <td width="30%" class="tabledata">
- H56A···H60A<sup>xi</sup></td>
- <td width="20%" class="tabledata">2.53</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">
- C8···H6<sup>v</sup></td>
- <td width="20%" class="tabledata">2.93</td>
- <td width="30%" class="tabledata">H56B···C24</td>
- <td width="20%" class="tabledata">3.08</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">
- C17···H15B<sup>vi</sup></td>
- <td width="20%" class="tabledata">2.98 (3)</td>
- <td width="30%" class="tabledata">H56B···H6</td>
- <td width="20%" class="tabledata">2.30</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C17···H55C</td>
- <td width="20%" class="tabledata">2.70</td>
- <td width="30%" class="tabledata">H56B···C41</td>
- <td width="20%" class="tabledata">2.97</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">
- C22···H39<sup>vii</sup></td>
- <td width="20%" class="tabledata">3.04</td>
- <td width="30%" class="tabledata">
- H56B···H15A<sup>i</sup></td>
- <td width="20%" class="tabledata">2.59</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C23···H48</td>
- <td width="20%" class="tabledata">2.86</td>
- <td width="30%" class="tabledata">H56C···C53</td>
- <td width="20%" class="tabledata">2.67</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C24···H27</td>
- <td width="20%" class="tabledata">2.64</td>
- <td width="30%" class="tabledata">H56C···O11</td>
- <td width="20%" class="tabledata">2.18</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C24···H56B</td>
- <td width="20%" class="tabledata">3.08</td>
- <td width="30%" class="tabledata">H58A···O3</td>
- <td width="20%" class="tabledata">2.67</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">
- C26···H36<sup>vii</sup></td>
- <td width="20%" class="tabledata">2.97</td>
- <td width="30%" class="tabledata">
- H58B···H13A<sup>iv</sup></td>
- <td width="20%" class="tabledata">2.51</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">
- C27···H62C<sup>ii</sup></td>
- <td width="20%" class="tabledata">3.03</td>
- <td width="30%" class="tabledata">
- H58B···O13<sup>iv</sup></td>
- <td width="20%" class="tabledata">2.89</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">
- C27···H26<sup>ii</sup></td>
- <td width="20%" class="tabledata">3.03</td>
- <td width="30%" class="tabledata">
- H58B···C39<sup>iv</sup></td>
- <td width="20%" class="tabledata">2.91</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">
- C29···H2<sup>iii</sup></td>
- <td width="20%" class="tabledata">2.94</td>
- <td width="30%" class="tabledata">H58B···O3</td>
- <td width="20%" class="tabledata">2.57</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C29···H13B</td>
- <td width="20%" class="tabledata">2.93 (3)</td>
- <td width="30%" class="tabledata">H59A···C41</td>
- <td width="20%" class="tabledata">2.74</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C30···H27</td>
- <td width="20%" class="tabledata">3.01</td>
- <td width="30%" class="tabledata">H59A···O3</td>
- <td width="20%" class="tabledata">2.25</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C31···H43</td>
- <td width="20%" class="tabledata">3.07</td>
- <td width="30%" class="tabledata">H59B···H2</td>
- <td width="20%" class="tabledata">2.17</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C31···H11</td>
- <td width="20%" class="tabledata">3.03</td>
- <td width="30%" class="tabledata">
- H59B···H13B<sup>iii</sup></td>
- <td width="20%" class="tabledata">2.49</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C32···H48</td>
- <td width="20%" class="tabledata">2.64</td>
- <td width="30%" class="tabledata">
- H59B···O2<sup>iii</sup></td>
- <td width="20%" class="tabledata">2.83</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C33···H49</td>
- <td width="20%" class="tabledata">2.87</td>
- <td width="30%" class="tabledata">
- H59C···O15<sup>i</sup></td>
- <td width="20%" class="tabledata">2.89</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">
- C35···H61B<sup>ix</sup></td>
- <td width="20%" class="tabledata">3.09</td>
- <td width="30%" class="tabledata">
- H59C···H47B<sup>xiii</sup></td>
- <td width="20%" class="tabledata">2.50</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">
- C35···H54<sup>ii</sup></td>
- <td width="20%" class="tabledata">3.04</td>
- <td width="30%" class="tabledata">
- H60A···O14<sup>viii</sup></td>
- <td width="20%" class="tabledata">2.91</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">
- C36···H26<sup>ii</sup></td>
- <td width="20%" class="tabledata">2.88</td>
- <td width="30%" class="tabledata">H60A···O11</td>
- <td width="20%" class="tabledata">2.64</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">
- C36···H60B<sup>ix</sup></td>
- <td width="20%" class="tabledata">3.07</td>
- <td width="30%" class="tabledata">
- H60A···H56A<sup>xi</sup></td>
- <td width="20%" class="tabledata">2.53</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C37···H49</td>
- <td width="20%" class="tabledata">2.64</td>
- <td width="30%" class="tabledata">
- H60A···C56<sup>xi</sup></td>
- <td width="20%" class="tabledata">3.06</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">
- C38···H4<sup>i</sup></td>
- <td width="20%" class="tabledata">2.88</td>
- <td width="30%" class="tabledata">
- H60B···O14<sup>viii</sup></td>
- <td width="20%" class="tabledata">2.75</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">
- C38···H14A<sup>vii</sup></td>
- <td width="20%" class="tabledata">2.79 (4)</td>
- <td width="30%" class="tabledata">
- H60B···C36<sup>viii</sup></td>
- <td width="20%" class="tabledata">3.07</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">
- C38···H511<sup>x</sup></td>
- <td width="20%" class="tabledata">3.03</td>
- <td width="30%" class="tabledata">H60B···O11</td>
- <td width="20%" class="tabledata">2.58</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">
- C39···H58B<sup>vi</sup></td>
- <td width="20%" class="tabledata">2.91</td>
- <td width="30%" class="tabledata">
- H60B···H14B<sup>viii</sup></td>
- <td width="20%" class="tabledata">2.52</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">
- C39···H63B<sup>vi</sup></td>
- <td width="20%" class="tabledata">3.03</td>
- <td width="30%" class="tabledata">
- H61A···H55A<sup>vii</sup></td>
- <td width="20%" class="tabledata">2.55</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C41···H59A</td>
- <td width="20%" class="tabledata">2.74</td>
- <td width="30%" class="tabledata">
- H61B···C35<sup>viii</sup></td>
- <td width="20%" class="tabledata">3.09</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">
- C41···H13A<sup>iv</sup></td>
- <td width="20%" class="tabledata">2.96 (3)</td>
- <td width="30%" class="tabledata">
- H62B···C42<sup>vi</sup></td>
- <td width="20%" class="tabledata">3.09</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">
- C41···H62C<sup>ii</sup></td>
- <td width="20%" class="tabledata">3.04</td>
- <td width="30%" class="tabledata">
- H62C···C27<sup>vii</sup></td>
- <td width="20%" class="tabledata">3.03</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C41···H56B</td>
- <td width="20%" class="tabledata">2.97</td>
- <td width="30%" class="tabledata">
- H62C···H27<sup>vii</sup></td>
- <td width="20%" class="tabledata">2.55</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">
- C42···H62B<sup>iv</sup></td>
- <td width="20%" class="tabledata">3.09</td>
- <td width="30%" class="tabledata">
- H62C···C41<sup>vii</sup></td>
- <td width="20%" class="tabledata">3.04</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C42···H26</td>
- <td width="20%" class="tabledata">3.01</td>
- <td width="30%" class="tabledata">
- H63B···C39<sup>iv</sup></td>
- <td width="20%" class="tabledata">3.03</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C43···H44</td>
- <td width="20%" class="tabledata">3.07</td>
- <td width="30%" class="tabledata">H63C···C49</td>
- <td width="20%" class="tabledata">3.04</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">
- C44···H47A<sup>iv</sup></td>
- <td width="20%" class="tabledata">2.97</td>
- <td width="30%" class="tabledata">H63C···H49</td>
- <td width="20%" class="tabledata">2.59</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C44···H43</td>
- <td width="20%" class="tabledata">3.08</td>
- <td width="30%" class="tabledata">
- H511···C38<sup>x</sup></td>
- <td width="20%" class="tabledata">3.03</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">
- C47···H15B<sup>vi</sup></td>
- <td width="20%" class="tabledata">2.96 (3)</td>
- <td width="30%" class="tabledata">
- H511···O1<sup>vii</sup></td>
- <td width="20%" class="tabledata">2.47</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C49···H63C</td>
- <td width="20%" class="tabledata">3.04</td>
- <td width="30%" class="tabledata">
- H511···H1<sup>vii</sup></td>
- <td width="20%" class="tabledata">2.43</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">C41-O4-C58</td>
- <td width="20%" class="tabledata">116.7 (2)</td>
- <td width="30%" class="tabledata">C39-C31-C57</td>
- <td width="20%" class="tabledata">119.6 (2)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C35-O1-H1</td>
- <td width="20%" class="tabledata">109</td>
- <td width="30%" class="tabledata">O5-C31-C57</td>
- <td width="20%" class="tabledata">118.1 (2)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C17-O8-C47</td>
- <td width="20%" class="tabledata">116.56 (18)</td>
- <td width="30%" class="tabledata">C17-C32-C23</td>
- <td width="20%" class="tabledata">121.7 (2)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C31-O5-H5</td>
- <td width="20%" class="tabledata">109</td>
- <td width="30%" class="tabledata">C17-C32-C34</td>
- <td width="20%" class="tabledata">118.1 (2)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C53-O12-C60</td>
- <td width="20%" class="tabledata">116.77 (18)</td>
- <td width="30%" class="tabledata">C23-C32-C34</td>
- <td width="20%" class="tabledata">120.0 (2)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C42-O9-H9A</td>
- <td width="20%" class="tabledata">109</td>
- <td width="30%" class="tabledata">C14-C34-C32</td>
- <td width="20%" class="tabledata">113.26 (19)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">H13A-O13-H13B</td>
- <td width="20%" class="tabledata">118 (3)</td>
- <td width="30%" class="tabledata">N3-C34-C32</td>
- <td width="20%" class="tabledata">108.97 (18)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">H14A-O14-H14B</td>
- <td width="20%" class="tabledata">103 (4)</td>
- <td width="30%" class="tabledata">N3-C34-C14</td>
- <td width="20%" class="tabledata">110.25 (18)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C9-N1-C29</td>
- <td width="20%" class="tabledata">126.0 (2)</td>
- <td width="30%" class="tabledata">C31-C39-C48</td>
- <td width="20%" class="tabledata">120.0 (2)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C29-N2-C30</td>
- <td width="20%" class="tabledata">123.7 (2)</td>
- <td width="30%" class="tabledata">O8-C47-C62</td>
- <td width="20%" class="tabledata">108.1 (2)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C29-N1-H11</td>
- <td width="20%" class="tabledata">117</td>
- <td width="30%" class="tabledata">C14-C48-C39</td>
- <td width="20%" class="tabledata">121.1 (2)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C9-N1-H11</td>
- <td width="20%" class="tabledata">117</td>
- <td width="30%" class="tabledata">C26-C57-C31</td>
- <td width="20%" class="tabledata">120.0 (2)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C29-N2-H2</td>
- <td width="20%" class="tabledata">118</td>
- <td width="30%" class="tabledata">C14-C26-H26</td>
- <td width="20%" class="tabledata">119</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C30-N2-H2</td>
- <td width="20%" class="tabledata">118</td>
- <td width="30%" class="tabledata">C57-C26-H26</td>
- <td width="20%" class="tabledata">119</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">H15A-O15-H15B</td>
- <td width="20%" class="tabledata">115 (3)</td>
- <td width="30%" class="tabledata">C14-C34-H34</td>
- <td width="20%" class="tabledata">108</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C8-N3-C34</td>
- <td width="20%" class="tabledata">124.5 (2)</td>
- <td width="30%" class="tabledata">C32-C34-H34</td>
- <td width="20%" class="tabledata">108</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C8-N4-C23</td>
- <td width="20%" class="tabledata">124.4 (2)</td>
- <td width="30%" class="tabledata">N3-C34-H34</td>
- <td width="20%" class="tabledata">108</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C34-N3-H3</td>
- <td width="20%" class="tabledata">118</td>
- <td width="30%" class="tabledata">C31-C39-H39</td>
- <td width="20%" class="tabledata">120</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C8-N3-H3</td>
- <td width="20%" class="tabledata">118</td>
- <td width="30%" class="tabledata">C48-C39-H39</td>
- <td width="20%" class="tabledata">120</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C23-N4-H4</td>
- <td width="20%" class="tabledata">118</td>
- <td width="30%" class="tabledata">O8-C47-H47A</td>
- <td width="20%" class="tabledata">110</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C8-N4-H4</td>
- <td width="20%" class="tabledata">118</td>
- <td width="30%" class="tabledata">H47A-C47-H47B</td>
- <td width="20%" class="tabledata">108</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C38-N5-C52</td>
- <td width="20%" class="tabledata">125.1 (2)</td>
- <td width="30%" class="tabledata">C62-C47-H47A</td>
- <td width="20%" class="tabledata">110</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C33-N6-C38</td>
- <td width="20%" class="tabledata">124.2 (2)</td>
- <td width="30%" class="tabledata">C62-C47-H47B</td>
- <td width="20%" class="tabledata">110</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C52-N5-H511</td>
- <td width="20%" class="tabledata">117</td>
- <td width="30%" class="tabledata">O8-C47-H47B</td>
- <td width="20%" class="tabledata">110</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C38-N5-H511</td>
- <td width="20%" class="tabledata">117</td>
- <td width="30%" class="tabledata">C14-C48-H48</td>
- <td width="20%" class="tabledata">119</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C38-N6-H6</td>
- <td width="20%" class="tabledata">118</td>
- <td width="30%" class="tabledata">C39-C48-H48</td>
- <td width="20%" class="tabledata">119</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C33-N6-H6</td>
- <td width="20%" class="tabledata">118</td>
- <td width="30%" class="tabledata">H55A-C55-H55C</td>
- <td width="20%" class="tabledata">109</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C18-C9-C24</td>
- <td width="20%" class="tabledata">114.0 (2)</td>
- <td width="30%" class="tabledata">H55A-C55-H55B</td>
- <td width="20%" class="tabledata">109</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N1-C9-C18</td>
- <td width="20%" class="tabledata">110.38 (18)</td>
- <td width="30%" class="tabledata">C23-C55-H55A</td>
- <td width="20%" class="tabledata">109</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N1-C9-C24</td>
- <td width="20%" class="tabledata">109.13 (19)</td>
- <td width="30%" class="tabledata">C23-C55-H55B</td>
- <td width="20%" class="tabledata">109</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C9-C18-C27</td>
- <td width="20%" class="tabledata">122.5 (2)</td>
- <td width="30%" class="tabledata">H55B-C55-H55C</td>
- <td width="20%" class="tabledata">109</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C27-C18-C43</td>
- <td width="20%" class="tabledata">117.2 (2)</td>
- <td width="30%" class="tabledata">C23-C55-H55C</td>
- <td width="20%" class="tabledata">109</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C9-C18-C43</td>
- <td width="20%" class="tabledata">120.3 (2)</td>
- <td width="30%" class="tabledata">C26-C57-H57</td>
- <td width="20%" class="tabledata">120</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C9-C24-C41</td>
- <td width="20%" class="tabledata">117.6 (2)</td>
- <td width="30%" class="tabledata">C31-C57-H57</td>
- <td width="20%" class="tabledata">120</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C30-C24-C41</td>
- <td width="20%" class="tabledata">121.3 (2)</td>
- <td width="30%" class="tabledata">C47-C62-H62A</td>
- <td width="20%" class="tabledata">109</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C9-C24-C30</td>
- <td width="20%" class="tabledata">121.0 (2)</td>
- <td width="30%" class="tabledata">C47-C62-H62B</td>
- <td width="20%" class="tabledata">109</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C18-C27-C36</td>
- <td width="20%" class="tabledata">121.7 (2)</td>
- <td width="30%" class="tabledata">H62A-C62-H62C</td>
- <td width="20%" class="tabledata">109</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O2-C29-N2</td>
- <td width="20%" class="tabledata">120.5 (2)</td>
- <td width="30%" class="tabledata">H62A-C62-H62B</td>
- <td width="20%" class="tabledata">109</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N1-C29-N2</td>
- <td width="20%" class="tabledata">116.4 (2)</td>
- <td width="30%" class="tabledata">H62B-C62-H62C</td>
- <td width="20%" class="tabledata">109</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O2-C29-N1</td>
- <td width="20%" class="tabledata">123.2 (2)</td>
- <td width="30%" class="tabledata">C47-C62-H62C</td>
- <td width="20%" class="tabledata">109</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C24-C30-C59</td>
- <td width="20%" class="tabledata">127.5 (2)</td>
- <td width="30%" class="tabledata">C42-C22-C54</td>
- <td width="20%" class="tabledata">119.7 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N2-C30-C24</td>
- <td width="20%" class="tabledata">119.3 (2)</td>
- <td width="30%" class="tabledata">C52-C25-C54</td>
- <td width="20%" class="tabledata">119.9 (2)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N2-C30-C59</td>
- <td width="20%" class="tabledata">113.2 (2)</td>
- <td width="30%" class="tabledata">C49-C25-C52</td>
- <td width="20%" class="tabledata">122.4 (2)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C36-C35-C51</td>
- <td width="20%" class="tabledata">119.2 (2)</td>
- <td width="30%" class="tabledata">C49-C25-C54</td>
- <td width="20%" class="tabledata">117.6 (2)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O1-C35-C36</td>
- <td width="20%" class="tabledata">122.1 (3)</td>
- <td width="30%" class="tabledata">N6-C33-C37</td>
- <td width="20%" class="tabledata">118.7 (2)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O1-C35-C51</td>
- <td width="20%" class="tabledata">118.7 (2)</td>
- <td width="30%" class="tabledata">C37-C33-C56</td>
- <td width="20%" class="tabledata">129.0 (2)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C27-C36-C35</td>
- <td width="20%" class="tabledata">120.1 (2)</td>
- <td width="30%" class="tabledata">N6-C33-C56</td>
- <td width="20%" class="tabledata">112.3 (2)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O4-C41-C24</td>
- <td width="20%" class="tabledata">111.2 (2)</td>
- <td width="30%" class="tabledata">C33-C37-C52</td>
- <td width="20%" class="tabledata">120.4 (2)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O3-C41-O4</td>
- <td width="20%" class="tabledata">121.9 (2)</td>
- <td width="30%" class="tabledata">C33-C37-C53</td>
- <td width="20%" class="tabledata">122.1 (2)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O3-C41-C24</td>
- <td width="20%" class="tabledata">126.9 (3)</td>
- <td width="30%" class="tabledata">C52-C37-C53</td>
- <td width="20%" class="tabledata">117.3 (2)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C18-C43-C51</td>
- <td width="20%" class="tabledata">121.6 (2)</td>
- <td width="30%" class="tabledata">O10-C38-N5</td>
- <td width="20%" class="tabledata">123.8 (2)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C35-C51-C43</td>
- <td width="20%" class="tabledata">120.2 (2)</td>
- <td width="30%" class="tabledata">N5-C38-N6</td>
- <td width="20%" class="tabledata">115.6 (2)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O4-C58-C63</td>
- <td width="20%" class="tabledata">108.7 (2)</td>
- <td width="30%" class="tabledata">O10-C38-N6</td>
- <td width="20%" class="tabledata">120.6 (2)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N1-C9-H9</td>
- <td width="20%" class="tabledata">108</td>
- <td width="30%" class="tabledata">O9-C42-C22</td>
- <td width="20%" class="tabledata">118.0 (2)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C24-C9-H9</td>
- <td width="20%" class="tabledata">108</td>
- <td width="30%" class="tabledata">O9-C42-C44</td>
- <td width="20%" class="tabledata">122.1 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C18-C9-H9</td>
- <td width="20%" class="tabledata">108</td>
- <td width="30%" class="tabledata">C22-C42-C44</td>
- <td width="20%" class="tabledata">119.9 (2)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C36-C27-H27</td>
- <td width="20%" class="tabledata">119</td>
- <td width="30%" class="tabledata">C42-C44-C49</td>
- <td width="20%" class="tabledata">119.8 (2)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C18-C27-H27</td>
- <td width="20%" class="tabledata">119</td>
- <td width="30%" class="tabledata">C25-C49-C44</td>
- <td width="20%" class="tabledata">121.5 (2)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C27-C36-H36</td>
- <td width="20%" class="tabledata">120</td>
- <td width="30%" class="tabledata">N5-C52-C37</td>
- <td width="20%" class="tabledata">109.2 (2)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C35-C36-H36</td>
- <td width="20%" class="tabledata">120</td>
- <td width="30%" class="tabledata">N5-C52-C25</td>
- <td width="20%" class="tabledata">110.05 (19)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C18-C43-H43</td>
- <td width="20%" class="tabledata">119</td>
- <td width="30%" class="tabledata">C25-C52-C37</td>
- <td width="20%" class="tabledata">112.7 (2)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C51-C43-H43</td>
- <td width="20%" class="tabledata">119</td>
- <td width="30%" class="tabledata">O11-C53-O12</td>
- <td width="20%" class="tabledata">121.8 (2)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C35-C51-H51</td>
- <td width="20%" class="tabledata">120</td>
- <td width="30%" class="tabledata">O11-C53-C37</td>
- <td width="20%" class="tabledata">126.9 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C43-C51-H51</td>
- <td width="20%" class="tabledata">120</td>
- <td width="30%" class="tabledata">O12-C53-C37</td>
- <td width="20%" class="tabledata">111.3 (2)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C63-C58-H58A</td>
- <td width="20%" class="tabledata">110</td>
- <td width="30%" class="tabledata">C22-C54-C25</td>
- <td width="20%" class="tabledata">121.5 (2)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O4-C58-H58B</td>
- <td width="20%" class="tabledata">110</td>
- <td width="30%" class="tabledata">O12-C60-C61</td>
- <td width="20%" class="tabledata">108.6 (2)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C63-C58-H58B</td>
- <td width="20%" class="tabledata">110</td>
- <td width="30%" class="tabledata">C42-C22-H22</td>
- <td width="20%" class="tabledata">120</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O4-C58-H58A</td>
- <td width="20%" class="tabledata">110</td>
- <td width="30%" class="tabledata">C54-C22-H22</td>
- <td width="20%" class="tabledata">120</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">H58A-C58-H58B</td>
- <td width="20%" class="tabledata">108</td>
- <td width="30%" class="tabledata">C42-C44-H44</td>
- <td width="20%" class="tabledata">120</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">H59A-C59-H59B</td>
- <td width="20%" class="tabledata">109</td>
- <td width="30%" class="tabledata">C49-C44-H44</td>
- <td width="20%" class="tabledata">120</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C30-C59-H59C</td>
- <td width="20%" class="tabledata">109</td>
- <td width="30%" class="tabledata">C25-C49-H49</td>
- <td width="20%" class="tabledata">119</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">H59A-C59-H59C</td>
- <td width="20%" class="tabledata">109</td>
- <td width="30%" class="tabledata">C44-C49-H49</td>
- <td width="20%" class="tabledata">119</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">H59B-C59-H59C</td>
- <td width="20%" class="tabledata">109</td>
- <td width="30%" class="tabledata">C37-C52-H52</td>
- <td width="20%" class="tabledata">108</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C30-C59-H59B</td>
- <td width="20%" class="tabledata">110</td>
- <td width="30%" class="tabledata">N5-C52-H52</td>
- <td width="20%" class="tabledata">108</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C30-C59-H59A</td>
- <td width="20%" class="tabledata">109</td>
- <td width="30%" class="tabledata">C25-C52-H52</td>
- <td width="20%" class="tabledata">108</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C58-C63-H63A</td>
- <td width="20%" class="tabledata">109</td>
- <td width="30%" class="tabledata">C22-C54-H54</td>
- <td width="20%" class="tabledata">119</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C58-C63-H63C</td>
- <td width="20%" class="tabledata">109</td>
- <td width="30%" class="tabledata">C25-C54-H54</td>
- <td width="20%" class="tabledata">119</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C58-C63-H63B</td>
- <td width="20%" class="tabledata">110</td>
- <td width="30%" class="tabledata">C33-C56-H56A</td>
- <td width="20%" class="tabledata">109</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">H63B-C63-H63C</td>
- <td width="20%" class="tabledata">109</td>
- <td width="30%" class="tabledata">C33-C56-H56B</td>
- <td width="20%" class="tabledata">109</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">H63A-C63-H63C</td>
- <td width="20%" class="tabledata">109</td>
- <td width="30%" class="tabledata">H56B-C56-H56C</td>
- <td width="20%" class="tabledata">109</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">H63A-C63-H63B</td>
- <td width="20%" class="tabledata">109</td>
- <td width="30%" class="tabledata">H56A-C56-H56C</td>
- <td width="20%" class="tabledata">109</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O6-C8-N4</td>
- <td width="20%" class="tabledata">120.5 (2)</td>
- <td width="30%" class="tabledata">C33-C56-H56C</td>
- <td width="20%" class="tabledata">109</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O6-C8-N3</td>
- <td width="20%" class="tabledata">123.8 (2)</td>
- <td width="30%" class="tabledata">H56A-C56-H56B</td>
- <td width="20%" class="tabledata">109</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N3-C8-N4</td>
- <td width="20%" class="tabledata">115.7 (2)</td>
- <td width="30%" class="tabledata">O12-C60-H60A</td>
- <td width="20%" class="tabledata">110</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C34-C14-C48</td>
- <td width="20%" class="tabledata">122.4 (2)</td>
- <td width="30%" class="tabledata">O12-C60-H60B</td>
- <td width="20%" class="tabledata">110</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C26-C14-C34</td>
- <td width="20%" class="tabledata">119.9 (2)</td>
- <td width="30%" class="tabledata">C61-C60-H60A</td>
- <td width="20%" class="tabledata">110</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C26-C14-C48</td>
- <td width="20%" class="tabledata">117.7 (2)</td>
- <td width="30%" class="tabledata">C61-C60-H60B</td>
- <td width="20%" class="tabledata">110</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O7-C17-O8</td>
- <td width="20%" class="tabledata">121.6 (2)</td>
- <td width="30%" class="tabledata">H60A-C60-H60B</td>
- <td width="20%" class="tabledata">108</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O7-C17-C32</td>
- <td width="20%" class="tabledata">126.6 (2)</td>
- <td width="30%" class="tabledata">C60-C61-H61C</td>
- <td width="20%" class="tabledata">109</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O8-C17-C32</td>
- <td width="20%" class="tabledata">111.9 (2)</td>
- <td width="30%" class="tabledata">H61A-C61-H61C</td>
- <td width="20%" class="tabledata">110</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N4-C23-C55</td>
- <td width="20%" class="tabledata">112.9 (2)</td>
- <td width="30%" class="tabledata">H61B-C61-H61C</td>
- <td width="20%" class="tabledata">109</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N4-C23-C32</td>
- <td width="20%" class="tabledata">118.6 (2)</td>
- <td width="30%" class="tabledata">H61A-C61-H61B</td>
- <td width="20%" class="tabledata">109</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C32-C23-C55</td>
- <td width="20%" class="tabledata">128.5 (2)</td>
- <td width="30%" class="tabledata">C60-C61-H61A</td>
- <td width="20%" class="tabledata">109</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C14-C26-C57</td>
- <td width="20%" class="tabledata">121.6 (2)</td>
- <td width="30%" class="tabledata">C60-C61-H61B</td>
- <td width="20%" class="tabledata">109</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O5-C31-C39</td>
- <td width="20%" class="tabledata">122.3 (2)</td>
- <td width="30%" class="tabledata"/>
- <td width="20%" class="tabledata"/>
- </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">C58-O4-C41-O3</td>
- <td width="20%" class="tabledata">5.0 (4)</td>
- <td width="30%" class="tabledata">C36-C35-C51-C43</td>
- <td width="20%" class="tabledata">0.6 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C58-O4-C41-C24</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>175.9 (2)</td>
- <td width="30%" class="tabledata">C51-C35-C36-C27</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>0.4 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C41-O4-C58-C63</td>
- <td width="20%" class="tabledata">173.1 (2)</td>
- <td width="30%" class="tabledata">C18-C43-C51-C35</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>0.7 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C47-O8-C17-O7</td>
- <td width="20%" class="tabledata">2.6 (4)</td>
- <td width="30%" class="tabledata">C48-C14-C26-C57</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>1.7 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C47-O8-C17-C32</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>177.5 (2)</td>
- <td width="30%" class="tabledata">C34-C14-C26-C57</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>179.5 (2)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C17-O8-C47-C62</td>
- <td width="20%" class="tabledata">173.3 (2)</td>
- <td width="30%" class="tabledata">C26-C14-C48-C39</td>
- <td width="20%" class="tabledata">1.5 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C60-O12-C53-O11</td>
- <td width="20%" class="tabledata">3.7 (4)</td>
- <td width="30%" class="tabledata">C34-C14-C48-C39</td>
- <td width="20%" class="tabledata">179.3 (2)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C60-O12-C53-C37</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>174.8 (2)</td>
- <td width="30%" class="tabledata">C26-C14-C34-N3</td>
- <td width="20%" class="tabledata">85.8 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C53-O12-C60-C61</td>
- <td width="20%" class="tabledata">175.9 (2)</td>
- <td width="30%" class="tabledata">C26-C14-C34-C32</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>151.9 (2)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C29-N1-C9-C18</td>
- <td width="20%" class="tabledata">104.2 (3)</td>
- <td width="30%" class="tabledata">C48-C14-C34-N3</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>92.0 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C9-N1-C29-O2</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>173.0 (2)</td>
- <td width="30%" class="tabledata">C48-C14-C34-C32</td>
- <td width="20%" class="tabledata">30.4 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C29-N1-C9-C24</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>21.8 (3)</td>
- <td width="30%" class="tabledata">O7-C17-C32-C34</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>172.9 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C9-N1-C29-N2</td>
- <td width="20%" class="tabledata">8.1 (4)</td>
- <td width="30%" class="tabledata">O8-C17-C32-C23</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>178.5 (2)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C29-N2-C30-C59</td>
- <td width="20%" class="tabledata">165.2 (2)</td>
- <td width="30%" class="tabledata">O7-C17-C32-C23</td>
- <td width="20%" class="tabledata">1.4 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C30-N2-C29-N1</td>
- <td width="20%" class="tabledata">11.2 (3)</td>
- <td width="30%" class="tabledata">O8-C17-C32-C34</td>
- <td width="20%" class="tabledata">7.2 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C29-N2-C30-C24</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>13.1 (4)</td>
- <td width="30%" class="tabledata">C55-C23-C32-C17</td>
- <td width="20%" class="tabledata">1.0 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C30-N2-C29-O2</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>167.8 (2)</td>
- <td width="30%" class="tabledata">N4-C23-C32-C17</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>178.9 (2)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C8-N3-C34-C32</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>31.1 (3)</td>
- <td width="30%" class="tabledata">N4-C23-C32-C34</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>4.7 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C34-N3-C8-O6</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>166.1 (2)</td>
- <td width="30%" class="tabledata">C55-C23-C32-C34</td>
- <td width="20%" class="tabledata">175.2 (2)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C34-N3-C8-N4</td>
- <td width="20%" class="tabledata">15.6 (3)</td>
- <td width="30%" class="tabledata">C14-C26-C57-C31</td>
- <td width="20%" class="tabledata">0.1 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C8-N3-C34-C14</td>
- <td width="20%" class="tabledata">93.8 (3)</td>
- <td width="30%" class="tabledata">O5-C31-C39-C48</td>
- <td width="20%" class="tabledata">179.4 (2)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C23-N4-C8-N3</td>
- <td width="20%" class="tabledata">9.5 (3)</td>
- <td width="30%" class="tabledata">C39-C31-C57-C26</td>
- <td width="20%" class="tabledata">1.7 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C8-N4-C23-C32</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>14.6 (4)</td>
- <td width="30%" class="tabledata">C57-C31-C39-C48</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>1.9 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C8-N4-C23-C55</td>
- <td width="20%" class="tabledata">165.5 (2)</td>
- <td width="30%" class="tabledata">O5-C31-C57-C26</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>179.6 (2)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C23-N4-C8-O6</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>168.8 (2)</td>
- <td width="30%" class="tabledata">C17-C32-C34-C14</td>
- <td width="20%" class="tabledata">75.7 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C38-N5-C52-C37</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>28.1 (3)</td>
- <td width="30%" class="tabledata">C23-C32-C34-N3</td>
- <td width="20%" class="tabledata">24.4 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C38-N5-C52-C25</td>
- <td width="20%" class="tabledata">96.2 (3)</td>
- <td width="30%" class="tabledata">C23-C32-C34-C14</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>98.7 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C52-N5-C38-O10</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>168.4 (2)</td>
- <td width="30%" class="tabledata">C17-C32-C34-N3</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>161.2 (2)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C52-N5-C38-N6</td>
- <td width="20%" class="tabledata">12.9 (3)</td>
- <td width="30%" class="tabledata">C31-C39-C48-C14</td>
- <td width="20%" class="tabledata">0.3 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C38-N6-C33-C56</td>
- <td width="20%" class="tabledata">165.4 (2)</td>
- <td width="30%" class="tabledata">C54-C22-C42-O9</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>179.5 (2)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C33-N6-C38-O10</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>168.1 (2)</td>
- <td width="30%" class="tabledata">C54-C22-C42-C44</td>
- <td width="20%" class="tabledata">2.0 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C33-N6-C38-N5</td>
- <td width="20%" class="tabledata">10.7 (3)</td>
- <td width="30%" class="tabledata">C42-C22-C54-C25</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>1.8 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C38-N6-C33-C37</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>14.9 (4)</td>
- <td width="30%" class="tabledata">C52-C25-C49-C44</td>
- <td width="20%" class="tabledata">178.3 (2)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N1-C9-C24-C41</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>165.2 (2)</td>
- <td width="30%" class="tabledata">C54-C25-C49-C44</td>
- <td width="20%" class="tabledata">0.6 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C18-C9-C24-C30</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>105.1 (3)</td>
- <td width="30%" class="tabledata">C49-C25-C52-N5</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>90.3 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C18-C9-C24-C41</td>
- <td width="20%" class="tabledata">70.9 (3)</td>
- <td width="30%" class="tabledata">C49-C25-C52-C37</td>
- <td width="20%" class="tabledata">31.9 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C24-C9-C18-C27</td>
- <td width="20%" class="tabledata">28.6 (3)</td>
- <td width="30%" class="tabledata">C54-C25-C52-N5</td>
- <td width="20%" class="tabledata">87.3 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N1-C9-C18-C27</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>94.6 (3)</td>
- <td width="30%" class="tabledata">C54-C25-C52-C37</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>150.5 (2)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N1-C9-C18-C43</td>
- <td width="20%" class="tabledata">85.2 (3)</td>
- <td width="30%" class="tabledata">C49-C25-C54-C22</td>
- <td width="20%" class="tabledata">0.5 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C24-C9-C18-C43</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>151.6 (2)</td>
- <td width="30%" class="tabledata">C52-C25-C54-C22</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>177.3 (2)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N1-C9-C24-C30</td>
- <td width="20%" class="tabledata">18.8 (3)</td>
- <td width="30%" class="tabledata">N6-C33-C37-C52</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>3.9 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C9-C18-C27-C36</td>
- <td width="20%" class="tabledata">179.5 (2)</td>
- <td width="30%" class="tabledata">N6-C33-C37-C53</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>179.2 (2)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C9-C18-C43-C51</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>179.3 (2)</td>
- <td width="30%" class="tabledata">C56-C33-C37-C52</td>
- <td width="20%" class="tabledata">175.8 (2)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C43-C18-C27-C36</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>0.3 (3)</td>
- <td width="30%" class="tabledata">C56-C33-C37-C53</td>
- <td width="20%" class="tabledata">0.5 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C27-C18-C43-C51</td>
- <td width="20%" class="tabledata">0.5 (3)</td>
- <td width="30%" class="tabledata">C33-C37-C52-N5</td>
- <td width="20%" class="tabledata">22.4 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C9-C24-C41-O3</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>172.6 (3)</td>
- <td width="30%" class="tabledata">C33-C37-C52-C25</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>100.2 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C9-C24-C41-O4</td>
- <td width="20%" class="tabledata">8.3 (3)</td>
- <td width="30%" class="tabledata">C53-C37-C52-N5</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>162.1 (2)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C41-C24-C30-N2</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>179.6 (2)</td>
- <td width="30%" class="tabledata">C53-C37-C52-C25</td>
- <td width="20%" class="tabledata">75.3 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C41-C24-C30-C59</td>
- <td width="20%" class="tabledata">2.3 (4)</td>
- <td width="30%" class="tabledata">C33-C37-C53-O11</td>
- <td width="20%" class="tabledata">3.9 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C9-C24-C30-C59</td>
- <td width="20%" class="tabledata">178.2 (2)</td>
- <td width="30%" class="tabledata">C33-C37-C53-O12</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>177.6 (2)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C9-C24-C30-N2</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>3.8 (4)</td>
- <td width="30%" class="tabledata">C52-C37-C53-O11</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>171.5 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C30-C24-C41-O4</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>175.7 (2)</td>
- <td width="30%" class="tabledata">C52-C37-C53-O12</td>
- <td width="20%" class="tabledata">6.9 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C30-C24-C41-O3</td>
- <td width="20%" class="tabledata">3.4 (4)</td>
- <td width="30%" class="tabledata">O9-C42-C44-C49</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>179.5 (2)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C18-C27-C36-C35</td>
- <td width="20%" class="tabledata">0.2 (4)</td>
- <td width="30%" class="tabledata">C22-C42-C44-C49</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>1.0 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O1-C35-C51-C43</td>
- <td width="20%" class="tabledata">179.3 (2)</td>
- <td width="30%" class="tabledata">C42-C44-C49-C25</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>0.3 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O1-C35-C36-C27</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>179.1 (2)</td>
- <td width="30%" class="tabledata"/>
- <td width="20%" class="tabledata"/>
- </tr>
- </table>
- <table style="table-layout:fixed" width="100%" class="noborder">
- <tr>
- <td class="tabledata">Symmetry codes: (i) <i>x</i>,
- ?<i>y</i>+1/2, <i>z</i>+1/2; (ii) ?<i>x</i>+1,
- <i>y</i>+1/2, ?<i>z</i>+1/2; (iii) ?<i>x</i>+1,
- ?<i>y</i>+1, ?<i>z</i>+1; (iv) <i>x</i>?1,
- <i>y</i>, <i>z</i>; (v) <i>x</i>, ?<i>y</i>+1/2,
- <i>z</i>?1/2; (vi) <i>x</i>+1, <i>y</i>, <i>z</i>; (vii)
- ?<i>x</i>+1, <i>y</i>?1/2, ?<i>z</i>+1/2; (viii)
- ?<i>x</i>, <i>y</i>?1/2, ?<i>z</i>+1/2; (ix)
- ?<i>x</i>, <i>y</i>+1/2, ?<i>z</i>+1/2; (x)
- ?<i>x</i>+1, ?<i>y</i>, ?<i>z</i>+1; (xi)
- ?<i>x</i>, ?<i>y</i>, ?<i>z</i>+1; (xii)
- <i>x</i>+1, ?<i>y</i>+1/2, <i>z</i>?1/2; (xiii)
- <i>x</i>?1, ?<i>y</i>+1/2, <i>z</i>+1/2.</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">N1-H11···O5</td>
- <td width="15%" class="tabledata">0.86</td>
- <td width="15%" class="tabledata">2.14</td>
- <td width="15%" class="tabledata">3.002 (3)</td>
- <td width="15%" class="tabledata">176</td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">
- N2-H2···O2<sup>iii</sup></td>
- <td width="15%" class="tabledata">0.86</td>
- <td width="15%" class="tabledata">2.05</td>
- <td width="15%" class="tabledata">2.882 (3)</td>
- <td width="15%" class="tabledata">162</td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">N3-H3···O9</td>
- <td width="15%" class="tabledata">0.86</td>
- <td width="15%" class="tabledata">2.25</td>
- <td width="15%" class="tabledata">3.079 (3)</td>
- <td width="15%" class="tabledata">161</td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">
- N4-H4···O10<sup>v</sup></td>
- <td width="15%" class="tabledata">0.86</td>
- <td width="15%" class="tabledata">1.99</td>
- <td width="15%" class="tabledata">2.854 (3)</td>
- <td width="15%" class="tabledata">177</td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">
- N5-H511···O1<sup>vii</sup></td>
- <td width="15%" class="tabledata">0.86</td>
- <td width="15%" class="tabledata">2.47</td>
- <td width="15%" class="tabledata">3.278 (3)</td>
- <td width="15%" class="tabledata">158</td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">
- N6-H6···O6<sup>i</sup></td>
- <td width="15%" class="tabledata">0.86</td>
- <td width="15%" class="tabledata">2.05</td>
- <td width="15%" class="tabledata">2.862 (3)</td>
- <td width="15%" class="tabledata">157</td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">O1-H1···O14</td>
- <td width="15%" class="tabledata">0.82</td>
- <td width="15%" class="tabledata">1.84</td>
- <td width="15%" class="tabledata">2.657 (3)</td>
- <td width="15%" class="tabledata">171</td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">O5-H5···O13</td>
- <td width="15%" class="tabledata">0.82</td>
- <td width="15%" class="tabledata">1.82</td>
- <td width="15%" class="tabledata">2.633 (3)</td>
- <td width="15%" class="tabledata">172</td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">O9-H9A···O15</td>
- <td width="15%" class="tabledata">0.82</td>
- <td width="15%" class="tabledata">1.81</td>
- <td width="15%" class="tabledata">2.627 (3)</td>
- <td width="15%" class="tabledata">174</td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">
- O13-H13A···O3<sup>vi</sup></td>
- <td width="15%" class="tabledata">0.89 (3)</td>
- <td width="15%" class="tabledata">1.91 (3)</td>
- <td width="15%" class="tabledata">2.789 (3)</td>
- <td width="15%" class="tabledata">172 (3)</td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">O13-H13B···O2</td>
- <td width="15%" class="tabledata">0.86 (3)</td>
- <td width="15%" class="tabledata">2.02 (3)</td>
- <td width="15%" class="tabledata">2.834 (3)</td>
- <td width="15%" class="tabledata">158 (3)</td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">
- O14-H14A···O10<sup>ii</sup></td>
- <td width="15%" class="tabledata">0.93 (4)</td>
- <td width="15%" class="tabledata">1.88 (4)</td>
- <td width="15%" class="tabledata">2.752 (3)</td>
- <td width="15%" class="tabledata">156 (4)</td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">
- O14-H14B···O11<sup>ix</sup></td>
- <td width="15%" class="tabledata">0.86 (3)</td>
- <td width="15%" class="tabledata">2.02 (3)</td>
- <td width="15%" class="tabledata">2.856 (3)</td>
- <td width="15%" class="tabledata">164 (3)</td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">O15-H15A···O6</td>
- <td width="15%" class="tabledata">1.03 (4)</td>
- <td width="15%" class="tabledata">1.78 (4)</td>
- <td width="15%" class="tabledata">2.747 (3)</td>
- <td width="15%" class="tabledata">155 (3)</td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">
- O15-H15B···O7<sup>iv</sup></td>
- <td width="15%" class="tabledata">0.88 (3)</td>
- <td width="15%" class="tabledata">1.93 (3)</td>
- <td width="15%" class="tabledata">2.809 (3)</td>
- <td width="15%" class="tabledata">173 (3)</td>
- </tr>
- </table>
- <table style="table-layout:fixed" width="100%" class="noborder">
- <tr>
- <td class="tabledata">Symmetry codes: (iii) ?<i>x</i>+1,
- ?<i>y</i>+1, ?<i>z</i>+1; (v) <i>x</i>,
- ?<i>y</i>+1/2, <i>z</i>?1/2; (vii) ?<i>x</i>+1,
- <i>y</i>?1/2, ?<i>z</i>+1/2; (i) <i>x</i>,
- ?<i>y</i>+1/2, <i>z</i>+1/2; (vi) <i>x</i>+1, <i>y</i>,
- <i>z</i>; (ii) ?<i>x</i>+1, <i>y</i>+1/2,
- ?<i>z</i>+1/2; (ix) ?<i>x</i>, <i>y</i>+1/2,
- ?<i>z</i>+1/2; (iv) <i>x</i>?1, <i>y</i>,
- <i>z</i>.</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">N1-H11···O5</td>
- <td width="15%" class="tabledata">0.86</td>
- <td width="15%" class="tabledata">2.14</td>
- <td width="15%" class="tabledata">3.002 (3)</td>
- <td width="15%" class="tabledata">176</td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">
- N2-H2···O2<sup>i</sup></td>
- <td width="15%" class="tabledata">0.86</td>
- <td width="15%" class="tabledata">2.05</td>
- <td width="15%" class="tabledata">2.882 (3)</td>
- <td width="15%" class="tabledata">162</td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">N3-H3···O9</td>
- <td width="15%" class="tabledata">0.86</td>
- <td width="15%" class="tabledata">2.25</td>
- <td width="15%" class="tabledata">3.079 (3)</td>
- <td width="15%" class="tabledata">161</td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">
- N4-H4···O10<sup>ii</sup></td>
- <td width="15%" class="tabledata">0.86</td>
- <td width="15%" class="tabledata">1.99</td>
- <td width="15%" class="tabledata">2.854 (3)</td>
- <td width="15%" class="tabledata">177</td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">
- N5-H511···O1<sup>iii</sup></td>
- <td width="15%" class="tabledata">0.86</td>
- <td width="15%" class="tabledata">2.47</td>
- <td width="15%" class="tabledata">3.278 (3)</td>
- <td width="15%" class="tabledata">158</td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">
- N6-H6···O6<sup>iv</sup></td>
- <td width="15%" class="tabledata">0.86</td>
- <td width="15%" class="tabledata">2.05</td>
- <td width="15%" class="tabledata">2.862 (3)</td>
- <td width="15%" class="tabledata">157</td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">O1-H1···O14</td>
- <td width="15%" class="tabledata">0.82</td>
- <td width="15%" class="tabledata">1.84</td>
- <td width="15%" class="tabledata">2.657 (3)</td>
- <td width="15%" class="tabledata">171</td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">O5-H5···O13</td>
- <td width="15%" class="tabledata">0.82</td>
- <td width="15%" class="tabledata">1.82</td>
- <td width="15%" class="tabledata">2.633 (3)</td>
- <td width="15%" class="tabledata">172</td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">O9-H9A···O15</td>
- <td width="15%" class="tabledata">0.82</td>
- <td width="15%" class="tabledata">1.81</td>
- <td width="15%" class="tabledata">2.627 (3)</td>
- <td width="15%" class="tabledata">174</td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">
- O13-H13A···O3<sup>v</sup></td>
- <td width="15%" class="tabledata">0.89 (3)</td>
- <td width="15%" class="tabledata">1.91 (3)</td>
- <td width="15%" class="tabledata">2.789 (3)</td>
- <td width="15%" class="tabledata">172 (3)</td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">O13-H13B···O2</td>
- <td width="15%" class="tabledata">0.86 (3)</td>
- <td width="15%" class="tabledata">2.02 (3)</td>
- <td width="15%" class="tabledata">2.834 (3)</td>
- <td width="15%" class="tabledata">158 (3)</td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">
- O14-H14A···O10<sup>vi</sup></td>
- <td width="15%" class="tabledata">0.93 (4)</td>
- <td width="15%" class="tabledata">1.88 (4)</td>
- <td width="15%" class="tabledata">2.752 (3)</td>
- <td width="15%" class="tabledata">156 (4)</td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">
- O14-H14B···O11<sup>vii</sup></td>
- <td width="15%" class="tabledata">0.86 (3)</td>
- <td width="15%" class="tabledata">2.02 (3)</td>
- <td width="15%" class="tabledata">2.856 (3)</td>
- <td width="15%" class="tabledata">164 (3)</td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">O15-H15A···O6</td>
- <td width="15%" class="tabledata">1.03 (4)</td>
- <td width="15%" class="tabledata">1.78 (4)</td>
- <td width="15%" class="tabledata">2.747 (3)</td>
- <td width="15%" class="tabledata">155 (3)</td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">
- O15-H15B···O7<sup>viii</sup></td>
- <td width="15%" class="tabledata">0.88 (3)</td>
- <td width="15%" class="tabledata">1.93 (3)</td>
- <td width="15%" class="tabledata">2.809 (3)</td>
- <td width="15%" class="tabledata">173 (3)</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, ?<i>z</i>+1; (ii) <i>x</i>,
- ?<i>y</i>+1/2, <i>z</i>?1/2; (iii) ?<i>x</i>+1,
- <i>y</i>?1/2, ?<i>z</i>+1/2; (iv) <i>x</i>,
- ?<i>y</i>+1/2, <i>z</i>+1/2; (v) <i>x</i>+1, <i>y</i>,
- <i>z</i>; (vi) ?<i>x</i>+1, <i>y</i>+1/2,
- ?<i>z</i>+1/2; (vii) ?<i>x</i>, <i>y</i>+1/2,
- ?<i>z</i>+1/2; (viii) <i>x</i>?1, <i>y</i>,
- <i>z</i>.</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 thank the Department of Science and Technology, India, for
- use of the CCD facility set up under the IRHPA-DST program at
- IISc.</p>
- </div>
- <!-- endacknowledgementsdiv -->
- <div class="references"><a id="references" name="references"/><a class="buttons" title="link to reference list" href="./bi2319bdy.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>Biginelli, P. (1891). <i>Ber. Dtsch Chem. Ges.</i> <b>24</b>,
- 2962-2965.<br/>
- <br/>
- Bruker (2004). <i>SMART</i> and <i>SAINT</i>. Bruker AXS Inc.,
- Madison, Wisconsin, USA.<br/>
- <br/>
- Farrugia, L. J. (1999). <i>J. Appl. Cryst.</i> <b>32</b>,
- 837-838.<br/>
- <br/>
- Kappe, C. O. (2000). <i>Eur. J. Med. Chem.</i> <b>35</b>,
- 1043-1052.<br/>
- <br/>
- List, B. (2006). <i>Chem. Commun.</i> <b>8</b>, 819-824.<br/>
- <br/>
- Mabry, J. & Ganem, B. (2006). <i>Tetrahedron Lett.</i>
- <b>47</b>, 55-56.<br/>
- <br/>
- Sheldrick, G. M. (1996). <i>SADABS</i>. University of
- Göttingen, Germany.<br/>
- <br/>
- Sheldrick, G. M. (2008). <i>Acta Cryst.</i> A<b>64</b>,
- 112-122.<br/>
- <br/>
- Spek, A. L. (2003). <i>J. Appl. Cryst.</i> <b>36</b>, 7-13.<br/>
- <br/>
- Watkin, D. J., Pearce, L. & Prout, C. K. (1993).
- <i>CAMERON</i>. Chemical Crystallography Laboratory, University of
- Oxford, England.<br/>
- <br/>
- </p>
- </div>
- <!-- endpublreferencesdiv -->
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