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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="./at2668.pdf"><img src="../../../../../graphics/pdfborder.gif" alt="pdf version" align="top" border="0"/></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2668sup1"><img src="../../../../../graphics/cifborder.gif" alt="cif file" align="top" border="0"/></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2668sup1&Qmime=cif">
- <img src="../../../../../graphics/3dviewborder.gif" alt="3d view" align="top" border="0"/></a><a href="./at2668Isup2.hkl"><img src="../../../../../graphics/structurefactorsborder.gif" alt="structure factors" align="top" border="0"/></a><a href="./at2668sup0.html"><img src="../../../../../graphics/supplementarymaterialsborder.gif" alt="supplementary materials" align="top" border="0"/></a><a href="./at2668checkcif.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=pyrazole%20or%20nitrato%20or%20cadmium&from=at2668">
- <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="./at2668contents.gif" alt="at2668 scheme"/></p>
- <div class="bibline">
- <p><i>Acta Cryst.</i> (2008). E<b>64</b>,
- m1532 [ <a title="Open URL link" href="http://dx.doi.org/10.1107/S160053680803626X">doi:10.1107/S160053680803626X</a>
- ]</p>
- </div>
- <h3>Tetrakis(3,5-dimethyl-1<span class="it"><i>H</i></span>-pyrazole-<img alt="[kappa]" border="0" src="/logos/entities/kappa_rmgif.gif"/><span class="it"><i>N</i></span><span class="sup"><sup>2</sup></span>)(nitrato-<img alt="[kappa]" border="0" src="/logos/entities/kappa_rmgif.gif"/><span class="sup"><sup>2</sup></span><span class="it"><i>O</i></span>,<span class="it"><i>O</i></span>')cadmium(II) nitrate</h3>
- <h3><a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Wang,%20S.-Q.">
- S.-Q. Wang</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Jian,%20F.-F.">
- F.-F. Jian</a></h3>
- <div class="abstract"><a id="abstract" name="abstract"/>
- <div class="heading2">Abstract <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
- </div>
- <!-- endheading2div -->
- <p>The title compound, [Cd(NO<span class="inf"><sub>3</sub></span>)(C<span class="inf"><sub>5</sub></span>H<span class="inf"><sub>8</sub></span>N<span class="inf"><sub>2</sub></span>)<span class="inf"><sub>4</sub></span>]NO<span class="inf"><sub>3</sub></span>, was prepared by reaction of
- cadmium nitrate and 3,5-dimethylpyrazole in ethanol solution. The
- Cd atom adopts a distorted <span class="it"><i>cis</i></span>-CdO<span class="inf"><sub>2</sub></span>N<span class="inf"><sub>4</sub></span> octahedral geometry involving four
- dimethylpyrazole molecules and one bidentate nitrate anion. The
- molecular structure and packing are stabilized by N-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif"/>O and C-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif"/>O
- inter- and intramolecular hydrogen-bonding interactions.</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">Tetrakis(3,5-dimethyl-1H-pyrazole-<span style="font-family:Times">?</span>N<sup>2</sup>)(nitrato-<span style="font-family:Times">?</span><sup>2</sup>O,O')cadmium(II)
- nitrate</a>
- <ul>
- <li><a title="Crystal data" href="#crystaldata1">Crystal
- data</a></li>
- <li><a title="Data collection" href="#datacollection1">Data
- collection</a></li>
- <li><a title="Refinement data" href="#refinementdata1">Refinement
- data</a></li>
- <li class="specialdetails"><a title="Special details" href="#specialdetails1">Special details</a></li>
- <li class="licoords"><a title="Fractional atomic coordinates" href="#fractionalatomiccoordinates1">Fractional atomic
- coordinates</a></li>
- <li class="liadps"><a title="Atomic displacement parameters" href="#atomicdisplacement1">Atomic displacement parameters</a></li>
- <li class="ligeomlong"><a title="Geometric parameters" href="#geometricparameters1">Geometric parameters</a></li>
- <li class="lihbondslong"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
- <li class="lihbondsshort"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
- </ul>
- </li>
- <li class="publreferences"><a title="References" href="#publreferences">References</a></li>
- </ul>
- </div>
- <!-- endcontentslistdiv -->
- <div class="comment"><a id="comment" name="comment"/>
- <div class="heading2">Comment <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
- </div>
- <!-- endheading2div -->
- <p>It is also known that most of the Cd(II) in biological systems
- is not in the form of free Cd(II) ions, but is coordinated by the
- abundance of biological ligands (Dressing <i>et al.</i>, 1982).
- Therefore the coordination chemistry of Cd(II) with ligands is of
- great interest. In this paper, we reported the synthesis and the
- crystal structure of tri(3,5-dimenthyl pyrazolyl)cadmium(II)
- nitrate (I).</p>
- <p>In the molecule of (I) (Fig. 1), each Cd atoms is coordinated by
- four nitrogen atoms from four 3,5-dimethyl pyrazoles respectively
- and two oxygen atoms from nitrate anion. All the bond length and
- angle are in the normal range. Another nitrate anion exists in the
- crystal lattice.</p>
- <p>The molecular structure and packing are stabilized by the
- N-H···O and C-H···O inter and
- intraintermolecular hydrogen-bonding intercations.</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 on the coordination chemistry</p>
- <p>of Cd(II) in biological systems, see: Dressing <i>et al.</i>
- (1982). For related literature, see: Addison <i>et al.</i>
- (1984).</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>Solid 3,5-dimethyl pyrazole 0.96 g (0.01 mol) and cadmium
- nitrate 0.77 g (0.0025 mol) were added in 50 ml anhydrous alcohol
- under stirring. The mixture was refluxed for 3.5 h. The colourless
- solution was filtered and the filtrate was left to stand
- undisturbed. Upon slow evaporation at room temperature, a
- colourless crystalline solid appeared three days later and was
- separated by filtration.</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 were positioned geometrically and allowed to ride on
- their parent atoms, with C-H distances of 0.93 and 0.96 Å, and
- with <i>U</i><sub>iso</sub>(H) = 1.2 or 1.5<i>U</i><sub>eq</sub> of
- the parent atoms.</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, 1997); cell refinement:
- <i>SAINT</i> (Bruker, 1997); data reduction: <i>SAINT</i> (Bruker,
- 1997); program(s) used to solve structure: <i>SHELXS97</i>
- (Sheldrick, 2008); program(s) used to refine structure:
- <i>SHELXL97</i> (Sheldrick, 2008); molecular graphics:
- <i>SHELXTL</i> (Sheldrick, 2008); software used to prepare material
- for publication: <i>SHELXTL</i> (Sheldrick, 2008).</p>
- </div>
- <!-- endcomputingdetailsdiv -->
- <div class="schemes"><a href="./at2668scheme1.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="./at2668fig1.html"><img width="100" src="./at2668fig1thm.gif" alt="[Figure 1]" align="middle"/></a> </td>
- <td class="nodecs" valign="middle">Fig. 1. The molecular structure
- and atom-labeling scheme for (I), with displacement ellipsoids
- drawn at the 30% probability level. </td>
- </tr>
- </table>
- </div>
- <!-- endfiguresdiv -->
- <div class="datablock1">
- <div class="heading2"><a id="chemicalname1" name="chemicalname1"/>Tetrakis(3,5-dimethyl-1H-pyrazole-<span style="font-family:Times">?</span>N<sup>2</sup>)(nitrato-<span style="font-family:Times">?</span><sup>2</sup>O,O')cadmium(II)
- nitrate <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">
- [Cd(NO<sub>3</sub>)(C<sub>5</sub>H<sub>8</sub>N<sub>2</sub>)<sub>4</sub>]N<sub>
- 1</sub>O<sub>3</sub></td>
- <td width="50%" class="tabledata"><i>Z</i> = 2</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>M</i><i><sub>r</sub></i> =
- 620.97</td>
- <td width="50%" class="tabledata"><i>F</i><sub>000</sub> = 636</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">Triclinic, <i>P</i><span style="text-decoration:overline">1</span></td>
- <td width="50%" class="tabledata"><i>D</i><sub>x</sub> = 1.509 Mg
- m<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">Hall symbol: -P 1</td>
- <td width="50%" class="tabledata">Mo <i>K</i><span style="font-family:Times">?</span> radiation<br/>
- <span style="font-family:Times">?</span> = 0.71073 Å</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>a</i> = 9.1790 (18)
- Å</td>
- <td width="50%" class="tabledata">Cell parameters from 6067
- reflections</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>b</i> = 11.353 (2) Å</td>
- <td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 2.3-28.2º</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>c</i> = 13.669 (3) Å</td>
- <td width="50%" class="tabledata">µ = 0.85 mm<span style="font-family:Times"><sup>?</sup></span><sup>1</sup></td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 94.79 (3)º</td>
- <td width="50%" class="tabledata"><i>T</i> = 293 (2) K</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 105.61 (3)º</td>
- <td width="50%" class="tabledata">Block, colourless</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 90.68 (3)º</td>
- <td width="50%" class="tabledata">0.25 × 0.20 × 0.18
- mm</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>V</i> = 1366.2 (5)
- Å<sup>3</sup></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 CCD
- area-detector<br/>
- diffractometer</td>
- <td width="50%" class="tabledata">4677 reflections with <i>I</i>
- > 2<span style="font-family:Times">?</span>(<i>I</i>)</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">Radiation source: fine-focus
- sealed tube</td>
- <td width="50%" class="tabledata"><i>R</i><sub>int</sub> =
- 0.016</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">Monochromator: graphite</td>
- <td width="50%" class="tabledata"><span style="font-family:Times">?</span><sub>max</sub> =
- 25.5º</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>T</i> = 273(2) K</td>
- <td width="50%" class="tabledata"><span style="font-family:Times">?</span><sub>min</sub> =
- 2.3º</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"><i>h</i> = <span style="font-family:Times">?</span>10?11</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">Absorption correction: none</td>
- <td width="50%" class="tabledata"><i>k</i> = <span style="font-family:Times">?</span>13?13</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">7482 measured reflections</td>
- <td width="50%" class="tabledata"><i>l</i> = <span style="font-family:Times">?</span>16?11</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">5035 independent reflections</td>
- <td width="50%" class="tabledata"/>
- </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>)] =
- 0.047</td>
- <td width="50%" class="tabledata">H-atom parameters
- constrained</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>wR</i>(<i>F</i><sup>2</sup>) =
- 0.137</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>) + (0.0885<i>P</i>)<sup>2</sup> + 1.8569<i>P</i>]<br/>
- where <i>P</i> = (<i>F</i><sub>o</sub><sup>2</sup> +
- 2<i>F</i><sub>c</sub><sup>2</sup>)/3</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>S</i> = 1.06</td>
- <td width="50%" class="tabledata">(?/<span style="font-family:Times">?</span>)<sub>max</sub> <
- 0.001</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">5035 reflections</td>
- <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>max</sub> = 1.66 e
- Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">319 parameters</td>
- <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>min</sub> = <span style="font-family:Times">?</span>0.87 e Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">1 restraint</td>
- <td width="50%" class="tabledata">Extinction correction: none</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">Primary atom site location:
- structure-invariant direct methods</td>
- <td width="50%" class="tabledata"/>
- </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">
- [Cd(NO<sub>3</sub>)(C<sub>5</sub>H<sub>8</sub>N<sub>2</sub>)<sub>4</sub>]N<sub>
- 1</sub>O<sub>3</sub></td>
- <td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 90.68 (3)º</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>M</i><i><sub>r</sub></i> =
- 620.97</td>
- <td width="50%" class="tabledata"><i>V</i> = 1366.2 (5)
- Å<sup>3</sup></td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">Triclinic, <i>P</i><span style="text-decoration:overline">1</span></td>
- <td width="50%" class="tabledata"><i>Z</i> = 2</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>a</i> = 9.1790 (18)
- Å</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>b</i> = 11.353 (2) Å</td>
- <td width="50%" class="tabledata">µ = 0.85 mm<span style="font-family:Times"><sup>?</sup></span><sup>1</sup></td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>c</i> = 13.669 (3) Å</td>
- <td width="50%" class="tabledata"><i>T</i> = 293 (2) K</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 94.79 (3)º</td>
- <td width="50%" class="tabledata">0.25 × 0.20 × 0.18
- mm</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 105.61 (3)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 CCD
- area-detector<br/>
- diffractometer</td>
- <td width="50%" class="tabledata">5035 independent reflections</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">Absorption correction: none</td>
- <td width="50%" class="tabledata">4677 reflections with <i>I</i>
- > 2<span style="font-family:Times">?</span>(<i>I</i>)</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">7482 measured reflections</td>
- <td width="50%" class="tabledata"><i>R</i><sub>int</sub> =
- 0.016</td>
- </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>)] =
- 0.047</td>
- <td width="50%" class="tabledata">1 restraint</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>wR</i>(<i>F</i><sup>2</sup>) =
- 0.137</td>
- <td width="50%" class="tabledata">H-atom parameters
- constrained</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>S</i> = 1.06</td>
- <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>max</sub> = 1.66 e
- Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">5035 reflections</td>
- <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>min</sub> = <span style="font-family:Times">?</span>0.87 e Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">319 parameters</td>
- <td width="50%" class="tabledata"/>
- </tr>
- </table>
- <!-- endtabledatatable -->
- </div>
- <!-- endtablewraprefinementdatashortdiv -->
- <div class="specialdetails"><a id="specialdetails1" name="specialdetails1"/><span class="heading3">Special
- details</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
- <table style="table-layout:fixed" width="100%" class="tabledata">
- <tr>
- <td class="tabledata">
- <p><b>Geometry</b>. All e.s.d.'s (except the e.s.d. in the
- dihedral angle between two l.s. planes) are estimated using the
- full covariance matrix. The cell e.s.d.'s are taken into
- account individually in the estimation of e.s.d.'s in
- distances, angles and torsion angles; correlations between
- e.s.d.'s in cell parameters are only used when they are defined
- by crystal symmetry. An approximate (isotropic) treatment of cell
- e.s.d.'s is used for estimating e.s.d.'s involving l.s.
- planes.</p>
- </td>
- </tr>
- <tr>
- <td class="tabledata">
- <p><b>Refinement</b>. Refinement of <i>F</i><sup>2</sup> against
- ALL reflections. The weighted <i>R</i>-factor <i>wR</i> and
- goodness of fit <i>S</i> are based on <i>F</i><sup>2</sup>,
- conventional <i>R</i>-factors <i>R</i> are based on <i>F</i>, with
- <i>F</i> set to zero for negative <i>F</i><sup>2</sup>. The
- threshold expression of <i>F</i><sup>2</sup> > <span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>) is
- used only for calculating <i>R</i>-factors(gt) <i>etc</i>. and is
- not relevant to the choice of reflections for refinement.
- <i>R</i>-factors based on <i>F</i><sup>2</sup> are statistically
- about twice as large as those based on <i>F</i>, and <i>R</i>-
- factors based on ALL data will be even larger.</p>
- </td>
- </tr>
- </table>
- </div>
- <!-- endspecialdetailsdiv -->
- <div class="tablewrapcoords"><a id="fractionalatomiccoordinates1" name="fractionalatomiccoordinates1"/> <span class="heading3">Fractional atomic coordinates and isotropic or
- equivalent isotropic displacement parameters
- (Å<sup>2</sup>)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span>
- <!-- endtoplinkspan -->
- <table style="table-layout:fixed" width="100%" summary="" class="tabledata">
- <tr>
- <td class="tabledata"/>
- <td class="tabledata"><i>x</i></td>
- <td class="tabledata"><i>y</i></td>
- <td class="tabledata"><i>z</i></td>
- <td class="tabledata">
- <i>U</i><sub>iso</sub>*/<i>U</i><sub>eq</sub></td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">Cd1</td>
- <td class="tabledata">0.13316 (3)</td>
- <td class="tabledata">0.80806 (2)</td>
- <td class="tabledata">0.33031 (2)</td>
- <td class="tabledata">0.03976 (14)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">O4</td>
- <td class="tabledata">0.3597 (4)</td>
- <td class="tabledata">0.8966 (3)</td>
- <td class="tabledata">0.4877 (3)</td>
- <td class="tabledata">0.0559 (6)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">O5</td>
- <td class="tabledata">0.1497 (4)</td>
- <td class="tabledata">0.9850 (3)</td>
- <td class="tabledata">0.4459 (3)</td>
- <td class="tabledata">0.0538 (6)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">O6</td>
- <td class="tabledata">0.3174 (5)</td>
- <td class="tabledata">1.0465 (4)</td>
- <td class="tabledata">0.5840 (3)</td>
- <td class="tabledata">0.0679 (9)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">N2</td>
- <td class="tabledata">0.2219 (5)</td>
- <td class="tabledata">0.6381 (3)</td>
- <td class="tabledata">0.2677 (3)</td>
- <td class="tabledata">0.0492 (7)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">N3</td>
- <td class="tabledata">0.1348 (5)</td>
- <td class="tabledata">0.5493 (4)</td>
- <td class="tabledata">0.2059 (4)</td>
- <td class="tabledata">0.0600 (9)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H4A</td>
- <td class="tabledata">0.0377</td>
- <td class="tabledata">0.5444</td>
- <td class="tabledata">0.1918</td>
- <td class="tabledata">0.072*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">N4</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.2135 (4)</td>
- <td class="tabledata">0.7666 (4)</td>
- <td class="tabledata">0.1863 (3)</td>
- <td class="tabledata">0.0497 (7)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H5A</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.2040</td>
- <td class="tabledata">0.6919</td>
- <td class="tabledata">0.1909</td>
- <td class="tabledata">0.060*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">N5</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.1073 (4)</td>
- <td class="tabledata">0.8506 (3)</td>
- <td class="tabledata">0.2393 (3)</td>
- <td class="tabledata">0.0451 (6)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">N6</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0798 (5)</td>
- <td class="tabledata">0.7578 (3)</td>
- <td class="tabledata">0.4743 (3)</td>
- <td class="tabledata">0.0491 (7)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H7A</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.1426</td>
- <td class="tabledata">0.8045</td>
- <td class="tabledata">0.4397</td>
- <td class="tabledata">0.059*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">N7</td>
- <td class="tabledata">0.0527 (5)</td>
- <td class="tabledata">0.7270 (3)</td>
- <td class="tabledata">0.4544 (3)</td>
- <td class="tabledata">0.0495 (6)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">N8</td>
- <td class="tabledata">0.2600 (4)</td>
- <td class="tabledata">0.9168 (3)</td>
- <td class="tabledata">0.2410 (3)</td>
- <td class="tabledata">0.0461 (6)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">N9</td>
- <td class="tabledata">0.3644 (4)</td>
- <td class="tabledata">1.0038 (3)</td>
- <td class="tabledata">0.2868 (3)</td>
- <td class="tabledata">0.0448 (7)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H10A</td>
- <td class="tabledata">0.4081</td>
- <td class="tabledata">1.0120</td>
- <td class="tabledata">0.3512</td>
- <td class="tabledata">0.054*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">N10</td>
- <td class="tabledata">0.2779 (4)</td>
- <td class="tabledata">0.9758 (3)</td>
- <td class="tabledata">0.5082 (3)</td>
- <td class="tabledata">0.0464 (7)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C1</td>
- <td class="tabledata">0.1461 (12)</td>
- <td class="tabledata">0.3654 (6)</td>
- <td class="tabledata">0.0977 (7)</td>
- <td class="tabledata">0.112 (3)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H1A</td>
- <td class="tabledata">0.2229</td>
- <td class="tabledata">0.3187</td>
- <td class="tabledata">0.0796</td>
- <td class="tabledata">0.167*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H1B</td>
- <td class="tabledata">0.0800</td>
- <td class="tabledata">0.3925</td>
- <td class="tabledata">0.0373</td>
- <td class="tabledata">0.167*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H1C</td>
- <td class="tabledata">0.0887</td>
- <td class="tabledata">0.3183</td>
- <td class="tabledata">0.1303</td>
- <td class="tabledata">0.167*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C2</td>
- <td class="tabledata">0.2191 (8)</td>
- <td class="tabledata">0.4702 (5)</td>
- <td class="tabledata">0.1697 (5)</td>
- <td class="tabledata">0.0705 (13)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C3</td>
- <td class="tabledata">0.3657 (8)</td>
- <td class="tabledata">0.5085 (5)</td>
- <td class="tabledata">0.2081 (5)</td>
- <td class="tabledata">0.0731 (14)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H3A</td>
- <td class="tabledata">0.4503</td>
- <td class="tabledata">0.4715</td>
- <td class="tabledata">0.1967</td>
- <td class="tabledata">0.088*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C4</td>
- <td class="tabledata">0.3647 (6)</td>
- <td class="tabledata">0.6135 (4)</td>
- <td class="tabledata">0.2678 (4)</td>
- <td class="tabledata">0.0526 (9)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C5</td>
- <td class="tabledata">0.4955 (6)</td>
- <td class="tabledata">0.6919 (6)</td>
- <td class="tabledata">0.3272 (5)</td>
- <td class="tabledata">0.0731 (16)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H5B</td>
- <td class="tabledata">0.4594</td>
- <td class="tabledata">0.7572</td>
- <td class="tabledata">0.3622</td>
- <td class="tabledata">0.110*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H5C</td>
- <td class="tabledata">0.5480</td>
- <td class="tabledata">0.7210</td>
- <td class="tabledata">0.2816</td>
- <td class="tabledata">0.110*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H5D</td>
- <td class="tabledata">0.5632</td>
- <td class="tabledata">0.6478</td>
- <td class="tabledata">0.3760</td>
- <td class="tabledata">0.110*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C6</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.4658 (7)</td>
- <td class="tabledata">0.7409 (7)</td>
- <td class="tabledata">0.0621 (6)</td>
- <td class="tabledata">0.0848 (19)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H6A</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.5406</td>
- <td class="tabledata">0.7909</td>
- <td class="tabledata">0.0249</td>
- <td class="tabledata">0.127*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H6B</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.5090</td>
- <td class="tabledata">0.6967</td>
- <td class="tabledata">0.1050</td>
- <td class="tabledata">0.127*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H6C</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.4327</td>
- <td class="tabledata">0.6872</td>
- <td class="tabledata">0.0151</td>
- <td class="tabledata">0.127*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C7</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.3346 (5)</td>
- <td class="tabledata">0.8148 (5)</td>
- <td class="tabledata">0.1261 (4)</td>
- <td class="tabledata">0.0537 (9)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C8</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.3053 (6)</td>
- <td class="tabledata">0.9339 (5)</td>
- <td class="tabledata">0.1395 (4)</td>
- <td class="tabledata">0.0543 (9)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H8A</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.3682</td>
- <td class="tabledata">0.9912</td>
- <td class="tabledata">0.1079</td>
- <td class="tabledata">0.065*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C9</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.1645 (5)</td>
- <td class="tabledata">0.9538 (4)</td>
- <td class="tabledata">0.2091 (3)</td>
- <td class="tabledata">0.0464 (8)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C10</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0833 (7)</td>
- <td class="tabledata">1.0697 (5)</td>
- <td class="tabledata">0.2516 (5)</td>
- <td class="tabledata">0.0689 (14)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H10B</td>
- <td class="tabledata">0.0128</td>
- <td class="tabledata">1.0559</td>
- <td class="tabledata">0.2979</td>
- <td class="tabledata">0.103*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H10C</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.1429</td>
- <td class="tabledata">1.1160</td>
- <td class="tabledata">0.2873</td>
- <td class="tabledata">0.103*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H10D</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0676</td>
- <td class="tabledata">1.1116</td>
- <td class="tabledata">0.1969</td>
- <td class="tabledata">0.103*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C11</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.2363 (8)</td>
- <td class="tabledata">0.7287 (5)</td>
- <td class="tabledata">0.5941 (5)</td>
- <td class="tabledata">0.0694 (13)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H11A</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.3011</td>
- <td class="tabledata">0.7812</td>
- <td class="tabledata">0.5520</td>
- <td class="tabledata">0.104*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H11B</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.2042</td>
- <td class="tabledata">0.7641</td>
- <td class="tabledata">0.6630</td>
- <td class="tabledata">0.104*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H11C</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.2906</td>
- <td class="tabledata">0.6553</td>
- <td class="tabledata">0.5920</td>
- <td class="tabledata">0.104*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C12</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.1004 (6)</td>
- <td class="tabledata">0.7059 (4)</td>
- <td class="tabledata">0.5551 (3)</td>
- <td class="tabledata">0.0509 (8)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C13</td>
- <td class="tabledata">0.0213 (7)</td>
- <td class="tabledata">0.6372 (4)</td>
- <td class="tabledata">0.5865 (4)</td>
- <td class="tabledata">0.0572 (9)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H13A</td>
- <td class="tabledata">0.0383</td>
- <td class="tabledata">0.5892</td>
- <td class="tabledata">0.6401</td>
- <td class="tabledata">0.069*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C14</td>
- <td class="tabledata">0.1155 (6)</td>
- <td class="tabledata">0.6525 (4)</td>
- <td class="tabledata">0.5233 (3)</td>
- <td class="tabledata">0.0475 (7)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C15</td>
- <td class="tabledata">0.2634 (6)</td>
- <td class="tabledata">0.5992 (5)</td>
- <td class="tabledata">0.5268 (5)</td>
- <td class="tabledata">0.0657 (12)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H15A</td>
- <td class="tabledata">0.3006</td>
- <td class="tabledata">0.6251</td>
- <td class="tabledata">0.4726</td>
- <td class="tabledata">0.099*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H15B</td>
- <td class="tabledata">0.2510</td>
- <td class="tabledata">0.5145</td>
- <td class="tabledata">0.5189</td>
- <td class="tabledata">0.099*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H15C</td>
- <td class="tabledata">0.3345</td>
- <td class="tabledata">0.6234</td>
- <td class="tabledata">0.5912</td>
- <td class="tabledata">0.099*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C16</td>
- <td class="tabledata">0.1073 (7)</td>
- <td class="tabledata">0.8553 (6)</td>
- <td class="tabledata">0.0647 (4)</td>
- <td class="tabledata">0.0666 (14)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H16A</td>
- <td class="tabledata">0.0727</td>
- <td class="tabledata">0.7937</td>
- <td class="tabledata">0.0979</td>
- <td class="tabledata">0.100*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H16B</td>
- <td class="tabledata">0.1547</td>
- <td class="tabledata">0.8208</td>
- <td class="tabledata">0.0150</td>
- <td class="tabledata">0.100*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H16C</td>
- <td class="tabledata">0.0228</td>
- <td class="tabledata">0.8998</td>
- <td class="tabledata">0.0314</td>
- <td class="tabledata">0.100*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C17</td>
- <td class="tabledata">0.2195 (5)</td>
- <td class="tabledata">0.9358 (4)</td>
- <td class="tabledata">0.1424 (3)</td>
- <td class="tabledata">0.0462 (8)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C18</td>
- <td class="tabledata">0.2983 (6)</td>
- <td class="tabledata">1.0353 (4)</td>
- <td class="tabledata">0.1273 (4)</td>
- <td class="tabledata">0.0528 (9)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H18A</td>
- <td class="tabledata">0.2891</td>
- <td class="tabledata">1.0679</td>
- <td class="tabledata">0.0658</td>
- <td class="tabledata">0.063*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C19</td>
- <td class="tabledata">0.3919 (5)</td>
- <td class="tabledata">1.0756 (4)</td>
- <td class="tabledata">0.2202 (4)</td>
- <td class="tabledata">0.0459 (8)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C20</td>
- <td class="tabledata">0.5065 (7)</td>
- <td class="tabledata">1.1759 (5)</td>
- <td class="tabledata">0.2532 (5)</td>
- <td class="tabledata">0.0652 (13)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H20A</td>
- <td class="tabledata">0.5515</td>
- <td class="tabledata">1.1781</td>
- <td class="tabledata">0.3254</td>
- <td class="tabledata">0.098*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H20B</td>
- <td class="tabledata">0.4578</td>
- <td class="tabledata">1.2490</td>
- <td class="tabledata">0.2373</td>
- <td class="tabledata">0.098*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H20C</td>
- <td class="tabledata">0.5835</td>
- <td class="tabledata">1.1650</td>
- <td class="tabledata">0.2180</td>
- <td class="tabledata">0.098*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">N1</td>
- <td class="tabledata">0.7643 (6)</td>
- <td class="tabledata">0.4506 (5)</td>
- <td class="tabledata">0.1574 (5)</td>
- <td class="tabledata">0.0806 (16)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">O1</td>
- <td class="tabledata">0.8224 (7)</td>
- <td class="tabledata">0.5308 (6)</td>
- <td class="tabledata">0.2225 (5)</td>
- <td class="tabledata">0.1116 (18)*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">O2</td>
- <td class="tabledata">0.7028 (11)</td>
- <td class="tabledata">0.3695 (9)</td>
- <td class="tabledata">0.1665 (7)</td>
- <td class="tabledata">0.164 (3)*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">O3</td>
- <td class="tabledata">0.7830 (17)</td>
- <td class="tabledata">0.4749 (13)</td>
- <td class="tabledata">0.0795 (12)</td>
- <td class="tabledata">0.247 (6)*</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">Cd1</td>
- <td class="tabledata">0.0405 (2)</td>
- <td class="tabledata">0.0371 (2)</td>
- <td class="tabledata">0.0402 (2)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.00263 (12)</td>
- <td class="tabledata">0.00835 (13)</td>
- <td class="tabledata">0.00418 (12)</td>
- </tr>
- <tr>
- <td class="tabledata">O4</td>
- <td class="tabledata">0.0536 (12)</td>
- <td class="tabledata">0.0644 (18)</td>
- <td class="tabledata">0.0442 (11)</td>
- <td class="tabledata">0.0005 (9)</td>
- <td class="tabledata">0.0059 (9)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0028 (10)</td>
- </tr>
- <tr>
- <td class="tabledata">O5</td>
- <td class="tabledata">0.0618 (15)</td>
- <td class="tabledata">0.0429 (11)</td>
- <td class="tabledata">0.0496 (14)</td>
- <td class="tabledata">0.0006 (11)</td>
- <td class="tabledata">0.0051 (9)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0030 (9)</td>
- </tr>
- <tr>
- <td class="tabledata">O6</td>
- <td class="tabledata">0.079 (2)</td>
- <td class="tabledata">0.068 (2)</td>
- <td class="tabledata">0.0463 (17)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0047 (17)</td>
- <td class="tabledata">0.0045 (13)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0119 (13)</td>
- </tr>
- <tr>
- <td class="tabledata">N2</td>
- <td class="tabledata">0.0505 (12)</td>
- <td class="tabledata">0.0401 (10)</td>
- <td class="tabledata">0.0565 (19)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0024 (10)</td>
- <td class="tabledata">0.0156 (13)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0010 (10)</td>
- </tr>
- <tr>
- <td class="tabledata">N3</td>
- <td class="tabledata">0.0675 (15)</td>
- <td class="tabledata">0.0397 (16)</td>
- <td class="tabledata">0.070 (3)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0119 (14)</td>
- <td class="tabledata">0.0175 (19)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0051 (14)</td>
- </tr>
- <tr>
- <td class="tabledata">N4</td>
- <td class="tabledata">0.0429 (13)</td>
- <td class="tabledata">0.0510 (12)</td>
- <td class="tabledata">0.051 (2)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0062 (11)</td>
- <td class="tabledata">0.0065 (11)</td>
- <td class="tabledata">0.0048 (14)</td>
- </tr>
- <tr>
- <td class="tabledata">N5</td>
- <td class="tabledata">0.0432 (9)</td>
- <td class="tabledata">0.0431 (12)</td>
- <td class="tabledata">0.0471 (15)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0030 (8)</td>
- <td class="tabledata">0.0076 (8)</td>
- <td class="tabledata">0.0091 (11)</td>
- </tr>
- <tr>
- <td class="tabledata">N6</td>
- <td class="tabledata">0.0595 (18)</td>
- <td class="tabledata">0.0430 (19)</td>
- <td class="tabledata">0.0497 (19)</td>
- <td class="tabledata">0.0036 (14)</td>
- <td class="tabledata">0.0214 (15)</td>
- <td class="tabledata">0.0103 (13)</td>
- </tr>
- <tr>
- <td class="tabledata">N7</td>
- <td class="tabledata">0.0581 (15)</td>
- <td class="tabledata">0.0460 (15)</td>
- <td class="tabledata">0.0482 (16)</td>
- <td class="tabledata">0.0079 (11)</td>
- <td class="tabledata">0.0175 (12)</td>
- <td class="tabledata">0.0144 (12)</td>
- </tr>
- <tr>
- <td class="tabledata">N8</td>
- <td class="tabledata">0.0434 (14)</td>
- <td class="tabledata">0.0460 (14)</td>
- <td class="tabledata">0.0456 (10)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0075 (11)</td>
- <td class="tabledata">0.0050 (10)</td>
- <td class="tabledata">0.0097 (11)</td>
- </tr>
- <tr>
- <td class="tabledata">N9</td>
- <td class="tabledata">0.0458 (18)</td>
- <td class="tabledata">0.0451 (18)</td>
- <td class="tabledata">0.0430 (12)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0069 (11)</td>
- <td class="tabledata">0.0113 (12)</td>
- <td class="tabledata">0.0045 (12)</td>
- </tr>
- <tr>
- <td class="tabledata">N10</td>
- <td class="tabledata">0.0557 (16)</td>
- <td class="tabledata">0.0430 (17)</td>
- <td class="tabledata">0.0392 (15)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0088 (11)</td>
- <td class="tabledata">0.0116 (10)</td>
- <td class="tabledata">0.0023 (9)</td>
- </tr>
- <tr>
- <td class="tabledata">C1</td>
- <td class="tabledata">0.148 (6)</td>
- <td class="tabledata">0.059 (4)</td>
- <td class="tabledata">0.116 (6)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.019 (4)</td>
- <td class="tabledata">0.031 (5)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.038 (3)</td>
- </tr>
- <tr>
- <td class="tabledata">C2</td>
- <td class="tabledata">0.093 (2)</td>
- <td class="tabledata">0.044 (2)</td>
- <td class="tabledata">0.072 (3)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0035 (19)</td>
- <td class="tabledata">0.022 (3)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0101 (18)</td>
- </tr>
- <tr>
- <td class="tabledata">C3</td>
- <td class="tabledata">0.0842 (19)</td>
- <td class="tabledata">0.053 (3)</td>
- <td class="tabledata">0.088 (4)</td>
- <td class="tabledata">0.004 (2)</td>
- <td class="tabledata">0.040 (3)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.012 (2)</td>
- </tr>
- <tr>
- <td class="tabledata">C4</td>
- <td class="tabledata">0.0555 (13)</td>
- <td class="tabledata">0.045 (2)</td>
- <td class="tabledata">0.059 (3)</td>
- <td class="tabledata">0.0029 (12)</td>
- <td class="tabledata">0.0205 (19)</td>
- <td class="tabledata">0.0004 (15)</td>
- </tr>
- <tr>
- <td class="tabledata">C5</td>
- <td class="tabledata">0.0479 (17)</td>
- <td class="tabledata">0.077 (3)</td>
- <td class="tabledata">0.086 (4)</td>
- <td class="tabledata">0.002 (2)</td>
- <td class="tabledata">0.010 (3)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.013 (3)</td>
- </tr>
- <tr>
- <td class="tabledata">C6</td>
- <td class="tabledata">0.054 (3)</td>
- <td class="tabledata">0.100 (3)</td>
- <td class="tabledata">0.082 (4)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.009 (2)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.010 (2)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.004 (3)</td>
- </tr>
- <tr>
- <td class="tabledata">C7</td>
- <td class="tabledata">0.0426 (17)</td>
- <td class="tabledata">0.0707 (17)</td>
- <td class="tabledata">0.045 (2)</td>
- <td class="tabledata">0.0005 (13)</td>
- <td class="tabledata">0.0080 (12)</td>
- <td class="tabledata">0.0024 (18)</td>
- </tr>
- <tr>
- <td class="tabledata">C8</td>
- <td class="tabledata">0.0503 (19)</td>
- <td class="tabledata">0.0663 (15)</td>
- <td class="tabledata">0.045 (2)</td>
- <td class="tabledata">0.0131 (14)</td>
- <td class="tabledata">0.0091 (14)</td>
- <td class="tabledata">0.0079 (18)</td>
- </tr>
- <tr>
- <td class="tabledata">C9</td>
- <td class="tabledata">0.0482 (17)</td>
- <td class="tabledata">0.0466 (11)</td>
- <td class="tabledata">0.045 (2)</td>
- <td class="tabledata">0.0081 (10)</td>
- <td class="tabledata">0.0124 (13)</td>
- <td class="tabledata">0.0054 (15)</td>
- </tr>
- <tr>
- <td class="tabledata">C10</td>
- <td class="tabledata">0.071 (3)</td>
- <td class="tabledata">0.0418 (14)</td>
- <td class="tabledata">0.085 (4)</td>
- <td class="tabledata">0.0075 (18)</td>
- <td class="tabledata">0.006 (3)</td>
- <td class="tabledata">0.005 (2)</td>
- </tr>
- <tr>
- <td class="tabledata">C11</td>
- <td class="tabledata">0.089 (3)</td>
- <td class="tabledata">0.066 (3)</td>
- <td class="tabledata">0.064 (3)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.009 (2)</td>
- <td class="tabledata">0.043 (3)</td>
- <td class="tabledata">0.000 (2)</td>
- </tr>
- <tr>
- <td class="tabledata">C12</td>
- <td class="tabledata">0.074 (2)</td>
- <td class="tabledata">0.039 (2)</td>
- <td class="tabledata">0.043 (2)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0074 (16)</td>
- <td class="tabledata">0.0224 (17)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0003 (14)</td>
- </tr>
- <tr>
- <td class="tabledata">C13</td>
- <td class="tabledata">0.081 (3)</td>
- <td class="tabledata">0.046 (2)</td>
- <td class="tabledata">0.044 (2)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0043 (18)</td>
- <td class="tabledata">0.0141 (18)</td>
- <td class="tabledata">0.0110 (15)</td>
- </tr>
- <tr>
- <td class="tabledata">C14</td>
- <td class="tabledata">0.0612 (19)</td>
- <td class="tabledata">0.033 (2)</td>
- <td class="tabledata">0.044 (2)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0021 (14)</td>
- <td class="tabledata">0.0061 (15)</td>
- <td class="tabledata">0.0065 (13)</td>
- </tr>
- <tr>
- <td class="tabledata">C15</td>
- <td class="tabledata">0.061 (2)</td>
- <td class="tabledata">0.051 (3)</td>
- <td class="tabledata">0.078 (4)</td>
- <td class="tabledata">0.0071 (19)</td>
- <td class="tabledata">0.003 (2)</td>
- <td class="tabledata">0.016 (2)</td>
- </tr>
- <tr>
- <td class="tabledata">C16</td>
- <td class="tabledata">0.067 (3)</td>
- <td class="tabledata">0.080 (3)</td>
- <td class="tabledata">0.0456 (19)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.015 (2)</td>
- <td class="tabledata">0.0061 (19)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.002 (2)</td>
- </tr>
- <tr>
- <td class="tabledata">C17</td>
- <td class="tabledata">0.047 (2)</td>
- <td class="tabledata">0.053 (2)</td>
- <td class="tabledata">0.0399 (11)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0012 (14)</td>
- <td class="tabledata">0.0138 (13)</td>
- <td class="tabledata">0.0033 (13)</td>
- </tr>
- <tr>
- <td class="tabledata">C18</td>
- <td class="tabledata">0.060 (3)</td>
- <td class="tabledata">0.057 (2)</td>
- <td class="tabledata">0.0459 (14)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0009 (16)</td>
- <td class="tabledata">0.0198 (16)</td>
- <td class="tabledata">0.0114 (15)</td>
- </tr>
- <tr>
- <td class="tabledata">C19</td>
- <td class="tabledata">0.047 (2)</td>
- <td class="tabledata">0.0426 (19)</td>
- <td class="tabledata">0.0525 (16)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0011 (13)</td>
- <td class="tabledata">0.0213 (15)</td>
- <td class="tabledata">0.0070 (14)</td>
- </tr>
- <tr>
- <td class="tabledata">C20</td>
- <td class="tabledata">0.071 (3)</td>
- <td class="tabledata">0.055 (3)</td>
- <td class="tabledata">0.076 (3)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0182 (19)</td>
- <td class="tabledata">0.032 (2)</td>
- <td class="tabledata">0.003 (2)</td>
- </tr>
- <tr>
- <td class="tabledata">N1</td>
- <td class="tabledata">0.074 (3)</td>
- <td class="tabledata">0.075 (3)</td>
- <td class="tabledata">0.085 (4)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.042 (3)</td>
- <td class="tabledata">0.008 (3)</td>
- <td class="tabledata">0.012 (3)</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">Cd1-N7</td>
- <td width="20%" class="tabledata">2.278 (4)</td>
- <td width="30%" class="tabledata">C6-C7</td>
- <td width="20%" class="tabledata">1.486 (7)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">Cd1-N2</td>
- <td width="20%" class="tabledata">2.293 (4)</td>
- <td width="30%" class="tabledata">C6-H6A</td>
- <td width="20%" class="tabledata">0.9600</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">Cd1-N5</td>
- <td width="20%" class="tabledata">2.303 (4)</td>
- <td width="30%" class="tabledata">C6-H6B</td>
- <td width="20%" class="tabledata">0.9600</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">Cd1-N8</td>
- <td width="20%" class="tabledata">2.314 (4)</td>
- <td width="30%" class="tabledata">C6-H6C</td>
- <td width="20%" class="tabledata">0.9600</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">Cd1-O5</td>
- <td width="20%" class="tabledata">2.427 (3)</td>
- <td width="30%" class="tabledata">C7-C8</td>
- <td width="20%" class="tabledata">1.362 (7)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">Cd1-O4</td>
- <td width="20%" class="tabledata">2.673 (3)</td>
- <td width="30%" class="tabledata">C8-C9</td>
- <td width="20%" class="tabledata">1.386 (7)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O4-N10</td>
- <td width="20%" class="tabledata">1.240 (5)</td>
- <td width="30%" class="tabledata">C8-H8A</td>
- <td width="20%" class="tabledata">0.9300</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O5-N10</td>
- <td width="20%" class="tabledata">1.264 (5)</td>
- <td width="30%" class="tabledata">C9-C10</td>
- <td width="20%" class="tabledata">1.497 (7)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O6-N10</td>
- <td width="20%" class="tabledata">1.225 (5)</td>
- <td width="30%" class="tabledata">C10-H10B</td>
- <td width="20%" class="tabledata">0.9600</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N2-C4</td>
- <td width="20%" class="tabledata">1.343 (6)</td>
- <td width="30%" class="tabledata">C10-H10C</td>
- <td width="20%" class="tabledata">0.9600</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N2-N3</td>
- <td width="20%" class="tabledata">1.358 (6)</td>
- <td width="30%" class="tabledata">C10-H10D</td>
- <td width="20%" class="tabledata">0.9600</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N3-C2</td>
- <td width="20%" class="tabledata">1.341 (8)</td>
- <td width="30%" class="tabledata">C11-C12</td>
- <td width="20%" class="tabledata">1.500 (7)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N3-H4A</td>
- <td width="20%" class="tabledata">0.8600</td>
- <td width="30%" class="tabledata">C11-H11A</td>
- <td width="20%" class="tabledata">0.9600</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N4-C7</td>
- <td width="20%" class="tabledata">1.346 (6)</td>
- <td width="30%" class="tabledata">C11-H11B</td>
- <td width="20%" class="tabledata">0.9600</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N4-N5</td>
- <td width="20%" class="tabledata">1.365 (5)</td>
- <td width="30%" class="tabledata">C11-H11C</td>
- <td width="20%" class="tabledata">0.9600</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N4-H5A</td>
- <td width="20%" class="tabledata">0.8600</td>
- <td width="30%" class="tabledata">C12-C13</td>
- <td width="20%" class="tabledata">1.363 (8)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N5-C9</td>
- <td width="20%" class="tabledata">1.341 (6)</td>
- <td width="30%" class="tabledata">C13-C14</td>
- <td width="20%" class="tabledata">1.396 (7)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N6-C12</td>
- <td width="20%" class="tabledata">1.350 (6)</td>
- <td width="30%" class="tabledata">C13-H13A</td>
- <td width="20%" class="tabledata">0.9300</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N6-N7</td>
- <td width="20%" class="tabledata">1.359 (6)</td>
- <td width="30%" class="tabledata">C14-C15</td>
- <td width="20%" class="tabledata">1.483 (7)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N6-H7A</td>
- <td width="20%" class="tabledata">0.8600</td>
- <td width="30%" class="tabledata">C15-H15A</td>
- <td width="20%" class="tabledata">0.9600</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N7-C14</td>
- <td width="20%" class="tabledata">1.337 (6)</td>
- <td width="30%" class="tabledata">C15-H15B</td>
- <td width="20%" class="tabledata">0.9600</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N8-C17</td>
- <td width="20%" class="tabledata">1.335 (6)</td>
- <td width="30%" class="tabledata">C15-H15C</td>
- <td width="20%" class="tabledata">0.9600</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N8-N9</td>
- <td width="20%" class="tabledata">1.356 (5)</td>
- <td width="30%" class="tabledata">C16-C17</td>
- <td width="20%" class="tabledata">1.500 (7)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N9-C19</td>
- <td width="20%" class="tabledata">1.342 (6)</td>
- <td width="30%" class="tabledata">C16-H16A</td>
- <td width="20%" class="tabledata">0.9600</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N9-H10A</td>
- <td width="20%" class="tabledata">0.8600</td>
- <td width="30%" class="tabledata">C16-H16B</td>
- <td width="20%" class="tabledata">0.9600</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C1-C2</td>
- <td width="20%" class="tabledata">1.505 (8)</td>
- <td width="30%" class="tabledata">C16-H16C</td>
- <td width="20%" class="tabledata">0.9600</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C1-H1A</td>
- <td width="20%" class="tabledata">0.9600</td>
- <td width="30%" class="tabledata">C17-C18</td>
- <td width="20%" class="tabledata">1.393 (7)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C1-H1B</td>
- <td width="20%" class="tabledata">0.9600</td>
- <td width="30%" class="tabledata">C18-C19</td>
- <td width="20%" class="tabledata">1.366 (7)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C1-H1C</td>
- <td width="20%" class="tabledata">0.9600</td>
- <td width="30%" class="tabledata">C18-H18A</td>
- <td width="20%" class="tabledata">0.9300</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C2-C3</td>
- <td width="20%" class="tabledata">1.357 (9)</td>
- <td width="30%" class="tabledata">C19-C20</td>
- <td width="20%" class="tabledata">1.495 (7)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C3-C4</td>
- <td width="20%" class="tabledata">1.389 (7)</td>
- <td width="30%" class="tabledata">C20-H20A</td>
- <td width="20%" class="tabledata">0.9600</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C3-H3A</td>
- <td width="20%" class="tabledata">0.9300</td>
- <td width="30%" class="tabledata">C20-H20B</td>
- <td width="20%" class="tabledata">0.9600</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C4-C5</td>
- <td width="20%" class="tabledata">1.490 (7)</td>
- <td width="30%" class="tabledata">C20-H20C</td>
- <td width="20%" class="tabledata">0.9600</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C5-H5B</td>
- <td width="20%" class="tabledata">0.9600</td>
- <td width="30%" class="tabledata">N1-O2</td>
- <td width="20%" class="tabledata">1.108 (10)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C5-H5C</td>
- <td width="20%" class="tabledata">0.9600</td>
- <td width="30%" class="tabledata">N1-O3</td>
- <td width="20%" class="tabledata">1.176 (15)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C5-H5D</td>
- <td width="20%" class="tabledata">0.9600</td>
- <td width="30%" class="tabledata">N1-O1</td>
- <td width="20%" class="tabledata">1.226 (8)</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">N7-Cd1-N2</td>
- <td width="20%" class="tabledata">96.81 (14)</td>
- <td width="30%" class="tabledata">C7-C6-H6B</td>
- <td width="20%" class="tabledata">109.5</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N7-Cd1-N5</td>
- <td width="20%" class="tabledata">93.80 (14)</td>
- <td width="30%" class="tabledata">H6A-C6-H6B</td>
- <td width="20%" class="tabledata">109.5</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N2-Cd1-N5</td>
- <td width="20%" class="tabledata">113.69 (15)</td>
- <td width="30%" class="tabledata">C7-C6-H6C</td>
- <td width="20%" class="tabledata">109.5</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N7-Cd1-N8</td>
- <td width="20%" class="tabledata">164.83 (15)</td>
- <td width="30%" class="tabledata">H6A-C6-H6C</td>
- <td width="20%" class="tabledata">109.5</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N2-Cd1-N8</td>
- <td width="20%" class="tabledata">89.43 (14)</td>
- <td width="30%" class="tabledata">H6B-C6-H6C</td>
- <td width="20%" class="tabledata">109.5</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N5-Cd1-N8</td>
- <td width="20%" class="tabledata">96.33 (13)</td>
- <td width="30%" class="tabledata">N4-C7-C8</td>
- <td width="20%" class="tabledata">105.9 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N7-Cd1-O5</td>
- <td width="20%" class="tabledata">81.49 (13)</td>
- <td width="30%" class="tabledata">N4-C7-C6</td>
- <td width="20%" class="tabledata">121.7 (5)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N2-Cd1-O5</td>
- <td width="20%" class="tabledata">154.81 (14)</td>
- <td width="30%" class="tabledata">C8-C7-C6</td>
- <td width="20%" class="tabledata">132.3 (5)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N5-Cd1-O5</td>
- <td width="20%" class="tabledata">91.50 (13)</td>
- <td width="30%" class="tabledata">C7-C8-C9</td>
- <td width="20%" class="tabledata">107.4 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N8-Cd1-O5</td>
- <td width="20%" class="tabledata">86.98 (13)</td>
- <td width="30%" class="tabledata">C7-C8-H8A</td>
- <td width="20%" class="tabledata">126.3</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N7-Cd1-O4</td>
- <td width="20%" class="tabledata">83.20 (13)</td>
- <td width="30%" class="tabledata">C9-C8-H8A</td>
- <td width="20%" class="tabledata">126.3</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N2-Cd1-O4</td>
- <td width="20%" class="tabledata">105.38 (13)</td>
- <td width="30%" class="tabledata">N5-C9-C8</td>
- <td width="20%" class="tabledata">109.8 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N5-Cd1-O4</td>
- <td width="20%" class="tabledata">140.88 (12)</td>
- <td width="30%" class="tabledata">N5-C9-C10</td>
- <td width="20%" class="tabledata">122.0 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N8-Cd1-O4</td>
- <td width="20%" class="tabledata">81.82 (12)</td>
- <td width="30%" class="tabledata">C8-C9-C10</td>
- <td width="20%" class="tabledata">128.2 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O5-Cd1-O4</td>
- <td width="20%" class="tabledata">49.43 (12)</td>
- <td width="30%" class="tabledata">C9-C10-H10B</td>
- <td width="20%" class="tabledata">109.5</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N10-O4-Cd1</td>
- <td width="20%" class="tabledata">90.4 (2)</td>
- <td width="30%" class="tabledata">C9-C10-H10C</td>
- <td width="20%" class="tabledata">109.5</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N10-O5-Cd1</td>
- <td width="20%" class="tabledata">101.7 (3)</td>
- <td width="30%" class="tabledata">H10B-C10-H10C</td>
- <td width="20%" class="tabledata">109.5</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C4-N2-N3</td>
- <td width="20%" class="tabledata">105.2 (4)</td>
- <td width="30%" class="tabledata">C9-C10-H10D</td>
- <td width="20%" class="tabledata">109.5</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C4-N2-Cd1</td>
- <td width="20%" class="tabledata">128.6 (3)</td>
- <td width="30%" class="tabledata">H10B-C10-H10D</td>
- <td width="20%" class="tabledata">109.5</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N3-N2-Cd1</td>
- <td width="20%" class="tabledata">125.3 (3)</td>
- <td width="30%" class="tabledata">H10C-C10-H10D</td>
- <td width="20%" class="tabledata">109.5</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C2-N3-N2</td>
- <td width="20%" class="tabledata">111.5 (5)</td>
- <td width="30%" class="tabledata">C12-C11-H11A</td>
- <td width="20%" class="tabledata">109.5</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C2-N3-H4A</td>
- <td width="20%" class="tabledata">124.2</td>
- <td width="30%" class="tabledata">C12-C11-H11B</td>
- <td width="20%" class="tabledata">109.5</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N2-N3-H4A</td>
- <td width="20%" class="tabledata">124.2</td>
- <td width="30%" class="tabledata">H11A-C11-H11B</td>
- <td width="20%" class="tabledata">109.5</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C7-N4-N5</td>
- <td width="20%" class="tabledata">112.0 (4)</td>
- <td width="30%" class="tabledata">C12-C11-H11C</td>
- <td width="20%" class="tabledata">109.5</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C7-N4-H5A</td>
- <td width="20%" class="tabledata">124.0</td>
- <td width="30%" class="tabledata">H11A-C11-H11C</td>
- <td width="20%" class="tabledata">109.5</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N5-N4-H5A</td>
- <td width="20%" class="tabledata">124.0</td>
- <td width="30%" class="tabledata">H11B-C11-H11C</td>
- <td width="20%" class="tabledata">109.5</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C9-N5-N4</td>
- <td width="20%" class="tabledata">104.9 (4)</td>
- <td width="30%" class="tabledata">N6-C12-C13</td>
- <td width="20%" class="tabledata">106.1 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C9-N5-Cd1</td>
- <td width="20%" class="tabledata">130.1 (3)</td>
- <td width="30%" class="tabledata">N6-C12-C11</td>
- <td width="20%" class="tabledata">121.7 (5)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N4-N5-Cd1</td>
- <td width="20%" class="tabledata">123.7 (3)</td>
- <td width="30%" class="tabledata">C13-C12-C11</td>
- <td width="20%" class="tabledata">132.2 (5)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C12-N6-N7</td>
- <td width="20%" class="tabledata">111.5 (4)</td>
- <td width="30%" class="tabledata">C12-C13-C14</td>
- <td width="20%" class="tabledata">107.2 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C12-N6-H7A</td>
- <td width="20%" class="tabledata">124.2</td>
- <td width="30%" class="tabledata">C12-C13-H13A</td>
- <td width="20%" class="tabledata">126.4</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N7-N6-H7A</td>
- <td width="20%" class="tabledata">124.2</td>
- <td width="30%" class="tabledata">C14-C13-H13A</td>
- <td width="20%" class="tabledata">126.4</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C14-N7-N6</td>
- <td width="20%" class="tabledata">105.9 (4)</td>
- <td width="30%" class="tabledata">N7-C14-C13</td>
- <td width="20%" class="tabledata">109.2 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C14-N7-Cd1</td>
- <td width="20%" class="tabledata">132.7 (3)</td>
- <td width="30%" class="tabledata">N7-C14-C15</td>
- <td width="20%" class="tabledata">122.2 (5)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N6-N7-Cd1</td>
- <td width="20%" class="tabledata">121.3 (3)</td>
- <td width="30%" class="tabledata">C13-C14-C15</td>
- <td width="20%" class="tabledata">128.6 (5)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C17-N8-N9</td>
- <td width="20%" class="tabledata">105.2 (4)</td>
- <td width="30%" class="tabledata">C14-C15-H15A</td>
- <td width="20%" class="tabledata">109.5</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C17-N8-Cd1</td>
- <td width="20%" class="tabledata">129.0 (3)</td>
- <td width="30%" class="tabledata">C14-C15-H15B</td>
- <td width="20%" class="tabledata">109.5</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N9-N8-Cd1</td>
- <td width="20%" class="tabledata">122.8 (3)</td>
- <td width="30%" class="tabledata">H15A-C15-H15B</td>
- <td width="20%" class="tabledata">109.5</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C19-N9-N8</td>
- <td width="20%" class="tabledata">112.3 (4)</td>
- <td width="30%" class="tabledata">C14-C15-H15C</td>
- <td width="20%" class="tabledata">109.5</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C19-N9-H10A</td>
- <td width="20%" class="tabledata">123.9</td>
- <td width="30%" class="tabledata">H15A-C15-H15C</td>
- <td width="20%" class="tabledata">109.5</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N8-N9-H10A</td>
- <td width="20%" class="tabledata">123.9</td>
- <td width="30%" class="tabledata">H15B-C15-H15C</td>
- <td width="20%" class="tabledata">109.5</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O6-N10-O4</td>
- <td width="20%" class="tabledata">123.0 (4)</td>
- <td width="30%" class="tabledata">C17-C16-H16A</td>
- <td width="20%" class="tabledata">109.5</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O6-N10-O5</td>
- <td width="20%" class="tabledata">119.2 (4)</td>
- <td width="30%" class="tabledata">C17-C16-H16B</td>
- <td width="20%" class="tabledata">109.5</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">O4-N10-O5</td>
- <td width="20%" class="tabledata">117.8 (4)</td>
- <td width="30%" class="tabledata">H16A-C16-H16B</td>
- <td width="20%" class="tabledata">109.5</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C2-C1-H1A</td>
- <td width="20%" class="tabledata">109.5</td>
- <td width="30%" class="tabledata">C17-C16-H16C</td>
- <td width="20%" class="tabledata">109.5</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C2-C1-H1B</td>
- <td width="20%" class="tabledata">109.5</td>
- <td width="30%" class="tabledata">H16A-C16-H16C</td>
- <td width="20%" class="tabledata">109.5</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">H1A-C1-H1B</td>
- <td width="20%" class="tabledata">109.5</td>
- <td width="30%" class="tabledata">H16B-C16-H16C</td>
- <td width="20%" class="tabledata">109.5</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C2-C1-H1C</td>
- <td width="20%" class="tabledata">109.5</td>
- <td width="30%" class="tabledata">N8-C17-C18</td>
- <td width="20%" class="tabledata">109.8 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">H1A-C1-H1C</td>
- <td width="20%" class="tabledata">109.5</td>
- <td width="30%" class="tabledata">N8-C17-C16</td>
- <td width="20%" class="tabledata">121.7 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">H1B-C1-H1C</td>
- <td width="20%" class="tabledata">109.5</td>
- <td width="30%" class="tabledata">C18-C17-C16</td>
- <td width="20%" class="tabledata">128.5 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N3-C2-C3</td>
- <td width="20%" class="tabledata">106.9 (5)</td>
- <td width="30%" class="tabledata">C19-C18-C17</td>
- <td width="20%" class="tabledata">106.8 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N3-C2-C1</td>
- <td width="20%" class="tabledata">120.8 (6)</td>
- <td width="30%" class="tabledata">C19-C18-H18A</td>
- <td width="20%" class="tabledata">126.6</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C3-C2-C1</td>
- <td width="20%" class="tabledata">132.3 (6)</td>
- <td width="30%" class="tabledata">C17-C18-H18A</td>
- <td width="20%" class="tabledata">126.6</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C2-C3-C4</td>
- <td width="20%" class="tabledata">106.6 (5)</td>
- <td width="30%" class="tabledata">N9-C19-C18</td>
- <td width="20%" class="tabledata">105.9 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C2-C3-H3A</td>
- <td width="20%" class="tabledata">126.7</td>
- <td width="30%" class="tabledata">N9-C19-C20</td>
- <td width="20%" class="tabledata">121.6 (5)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C4-C3-H3A</td>
- <td width="20%" class="tabledata">126.7</td>
- <td width="30%" class="tabledata">C18-C19-C20</td>
- <td width="20%" class="tabledata">132.5 (5)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N2-C4-C3</td>
- <td width="20%" class="tabledata">109.8 (5)</td>
- <td width="30%" class="tabledata">C19-C20-H20A</td>
- <td width="20%" class="tabledata">109.5</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N2-C4-C5</td>
- <td width="20%" class="tabledata">121.6 (4)</td>
- <td width="30%" class="tabledata">C19-C20-H20B</td>
- <td width="20%" class="tabledata">109.5</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C3-C4-C5</td>
- <td width="20%" class="tabledata">128.7 (5)</td>
- <td width="30%" class="tabledata">H20A-C20-H20B</td>
- <td width="20%" class="tabledata">109.5</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C4-C5-H5B</td>
- <td width="20%" class="tabledata">109.5</td>
- <td width="30%" class="tabledata">C19-C20-H20C</td>
- <td width="20%" class="tabledata">109.5</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C4-C5-H5C</td>
- <td width="20%" class="tabledata">109.5</td>
- <td width="30%" class="tabledata">H20A-C20-H20C</td>
- <td width="20%" class="tabledata">109.5</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">H5B-C5-H5C</td>
- <td width="20%" class="tabledata">109.5</td>
- <td width="30%" class="tabledata">H20B-C20-H20C</td>
- <td width="20%" class="tabledata">109.5</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C4-C5-H5D</td>
- <td width="20%" class="tabledata">109.5</td>
- <td width="30%" class="tabledata">O2-N1-O3</td>
- <td width="20%" class="tabledata">124.1 (11)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">H5B-C5-H5D</td>
- <td width="20%" class="tabledata">109.5</td>
- <td width="30%" class="tabledata">O2-N1-O1</td>
- <td width="20%" class="tabledata">128.2 (8)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">H5C-C5-H5D</td>
- <td width="20%" class="tabledata">109.5</td>
- <td width="30%" class="tabledata">O3-N1-O1</td>
- <td width="20%" class="tabledata">107.6 (9)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C7-C6-H6A</td>
- <td width="20%" class="tabledata">109.5</td>
- <td width="30%" class="tabledata"/>
- <td width="20%" class="tabledata"/>
- </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">
- N3-H4A···O1<sup>i</sup></td>
- <td width="15%" class="tabledata">0.86</td>
- <td width="15%" class="tabledata">2.13</td>
- <td width="15%" class="tabledata">2.943 (8)</td>
- <td width="15%" class="tabledata">157</td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">
- N3-H4A···O3<sup>i</sup></td>
- <td width="15%" class="tabledata">0.86</td>
- <td width="15%" class="tabledata">2.50</td>
- <td width="15%" class="tabledata">3.289 (16)</td>
- <td width="15%" class="tabledata">152</td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">
- N4-H5A···O1<sup>i</sup></td>
- <td width="15%" class="tabledata">0.86</td>
- <td width="15%" class="tabledata">1.92</td>
- <td width="15%" class="tabledata">2.771 (8)</td>
- <td width="15%" class="tabledata">171</td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">
- N6-H7A···O6<sup>ii</sup></td>
- <td width="15%" class="tabledata">0.86</td>
- <td width="15%" class="tabledata">2.33</td>
- <td width="15%" class="tabledata">3.131 (6)</td>
- <td width="15%" class="tabledata">156</td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">N9-H10A···O4</td>
- <td width="15%" class="tabledata">0.86</td>
- <td width="15%" class="tabledata">2.50</td>
- <td width="15%" class="tabledata">3.106 (5)</td>
- <td width="15%" class="tabledata">128</td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">C5-H5B···O4</td>
- <td width="15%" class="tabledata">0.96</td>
- <td width="15%" class="tabledata">2.59</td>
- <td width="15%" class="tabledata">3.530 (7)</td>
- <td width="15%" class="tabledata">166</td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">C10-H10B···O5</td>
- <td width="15%" class="tabledata">0.96</td>
- <td width="15%" class="tabledata">2.29</td>
- <td width="15%" class="tabledata">3.157 (7)</td>
- <td width="15%" class="tabledata">150</td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">
- C13-H13A···O1<sup>iii</sup></td>
- <td width="15%" class="tabledata">0.93</td>
- <td width="15%" class="tabledata">2.49</td>
- <td width="15%" class="tabledata">3.375 (8)</td>
- <td width="15%" class="tabledata">159</td>
- </tr>
- </table>
- <table style="table-layout:fixed" width="100%" class="noborder">
- <tr>
- <td class="tabledata">Symmetry codes: (i) <i>x</i>?1,
- <i>y</i>, <i>z</i>; (ii) ?<i>x</i>, ?<i>y</i>+2,
- ?<i>z</i>+1; (iii) ?<i>x</i>+1, ?<i>y</i>+1,
- ?<i>z</i>+1.</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">
- N3-H4A···O1<sup>i</sup></td>
- <td width="15%" class="tabledata">0.86</td>
- <td width="15%" class="tabledata">2.13</td>
- <td width="15%" class="tabledata">2.943 (8)</td>
- <td width="15%" class="tabledata">157</td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">
- N3-H4A···O3<sup>i</sup></td>
- <td width="15%" class="tabledata">0.86</td>
- <td width="15%" class="tabledata">2.50</td>
- <td width="15%" class="tabledata">3.289 (16)</td>
- <td width="15%" class="tabledata">152</td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">
- N4-H5A···O1<sup>i</sup></td>
- <td width="15%" class="tabledata">0.86</td>
- <td width="15%" class="tabledata">1.92</td>
- <td width="15%" class="tabledata">2.771 (8)</td>
- <td width="15%" class="tabledata">171</td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">
- N6-H7A···O6<sup>ii</sup></td>
- <td width="15%" class="tabledata">0.86</td>
- <td width="15%" class="tabledata">2.33</td>
- <td width="15%" class="tabledata">3.131 (6)</td>
- <td width="15%" class="tabledata">156</td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">N9-H10A···O4</td>
- <td width="15%" class="tabledata">0.86</td>
- <td width="15%" class="tabledata">2.50</td>
- <td width="15%" class="tabledata">3.106 (5)</td>
- <td width="15%" class="tabledata">128</td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">C5-H5B···O4</td>
- <td width="15%" class="tabledata">0.96</td>
- <td width="15%" class="tabledata">2.59</td>
- <td width="15%" class="tabledata">3.530 (7)</td>
- <td width="15%" class="tabledata">166</td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">C10-H10B···O5</td>
- <td width="15%" class="tabledata">0.96</td>
- <td width="15%" class="tabledata">2.29</td>
- <td width="15%" class="tabledata">3.157 (7)</td>
- <td width="15%" class="tabledata">150</td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">
- C13-H13A···O1<sup>iii</sup></td>
- <td width="15%" class="tabledata">0.93</td>
- <td width="15%" class="tabledata">2.49</td>
- <td width="15%" class="tabledata">3.375 (8)</td>
- <td width="15%" class="tabledata">159</td>
- </tr>
- </table>
- <table style="table-layout:fixed" width="100%" class="noborder">
- <tr>
- <td class="tabledata">Symmetry codes: (i) <i>x</i>?1,
- <i>y</i>, <i>z</i>; (ii) ?<i>x</i>, ?<i>y</i>+2,
- ?<i>z</i>+1; (iii) ?<i>x</i>+1, ?<i>y</i>+1,
- ?<i>z</i>+1.</td>
- </tr>
- </table>
- </div>
- <!-- endtablewraphbondsshortdiv -->
- </div>
- <!-- enddatablockdiv --><a id="extratables" name="extratables"/>
- <div class="references"><a id="references" name="references"/><a class="buttons" title="link to reference list" href="./at2668bdy.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>Addison, A. W., Rao, T. N., Reedijk, J., Vanrijn, J. &
- Verschoor, G. C. (1984). <i>J. Chem. Soc. Dalton Trans.</i> pp.
- 1349-1356.<br/>
- <br/>
- Bruker (1997). <i>SMART</i> and <i>SAINT</i>. Bruker AXS Inc.,
- Madison, Wisconsin, USA.<br/>
- <br/>
- Dressing, S. A., Mass, R. P. & Weiss, C. M. (1982). <i>Bull.
- Environ. Contam. Toxicol.</i> <b>28</b>, 172-180.<br/>
- <br/>
- Sheldrick, G. M. (2008). <i>Acta Cryst.</i> A<b>64</b>,
- 112-122.<br/>
- <br/>
- </p>
- </div>
- <!-- endpublreferencesdiv -->
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