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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="./at2548.pdf"><img src="../../../../../graphics/pdfborder.gif" alt="pdf version" align="top" border="0"/></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2548sup1"><img src="../../../../../graphics/cifborder.gif" alt="cif file" align="top" border="0"/></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2548sup1&Qmime=cif">
- <img src="../../../../../graphics/3dviewborder.gif" alt="3d view" align="top" border="0"/></a><a href="./at2548Isup2.hkl"><img src="../../../../../graphics/structurefactorsborder.gif" alt="structure factors" align="top" border="0"/></a><a href="./at2548sup0.html"><img src="../../../../../graphics/supplementarymaterialsborder.gif" alt="supplementary materials" align="top" border="0"/></a><a href="./at2548checkcif.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=pyridylamino%20or%20nickel&from=at2548">
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- <p class="scheme"><img src="./at2548contents.gif" alt="at2548 scheme"/></p>
- <div class="bibline">
- <p><i>Acta Cryst.</i> (2008). E<b>64</b>,
- m540 [ <a title="Open URL link" href="http://dx.doi.org/10.1107/S1600536808006569">doi:10.1107/S1600536808006569</a>
- ]</p>
- </div>
- <h3>Tetrakis[3-(2-pyridylamino)pyridine-<img alt="[kappa]" border="0" src="/logos/entities/kappa_rmgif.gif"/><span class="it"><i>N</i></span>]nickel(II) diperchlorate ethanol
- disolvate</h3>
- <h3><a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Wang,%20Z.-M.">
- Z.-M. Wang</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>In the title compound, [Ni(C<span class="inf"><sub>10</sub></span>H<span class="inf"><sub>9</sub></span>N<span class="inf"><sub>3</sub></span>)<span class="inf"><sub>4</sub></span>](ClO<span class="inf"><sub>4</sub></span>)<span class="inf"><sub>2</sub></span>·2C<span class="inf"><sub>2</sub></span>H<span class="inf"><sub>5</sub></span>OH, the metal centre exhibits a
- four-coordinated environment with four pyridine N atoms of the four
- different dipyridylamine ligands. A twofold rotation axis passes
- through the Ni atom. N-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif"/>O and N-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif"/>N hydrogen bonds
- are present in the crystal structure.</p>
- </div>
- <!-- endabstractdiv -->
- <div class="contentslist">
- <ul>
- <li class="comment"><a title="Comment" href="#comment">Comment</a></li>
- <li class="relatedliterature"><a title="Related literature" href="#relatedliterature">Related literature</a></li>
- <li class="experimental"><a title="Experimental" href="#experimental">Experimental</a></li>
- <li class="refinement"><a title="Refinement" href="#refinement">Refinement</a></li>
- <li class="computingdetails"><a title="Computing details" href="#computingdetails">Computing details</a></li>
- <li class="figures"><a title="Figures" href="#figures">Figures</a></li>
- <li><a title="(I)" href="#chemicalname1">Tetrakis[3-(2-pyridylamino)pyridine-<span style="font-family:Times">?</span><i>N</i>]nickel(II)
- bis(perchlorate) ethanol disolvate</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>In recent years, the rational design and assembly of
- metal-organic frameworks (MOFs) with well regulated network
- structures have received remarkable attention in order to develop
- new functional materials with potential applications (Moulton &
- Zaworotko, 2001). Nevertheless, it is still a great challenge to
- predict the exact structures and compositions of polymeric
- compounds assembled in a helical motif, although some structures
- with various helices have been reported in MOFs. So far, much of
- the research has been concentrated on the exploitation of angular
- ligands with a molecular angle, such as ligands with a T-shape,
- V-shape <i>etc</i>, in the construction of versatile coordination
- polymer architectures (Gudbjartson <i>et al.</i>, 1999; Su <i>et
- al.</i>, 2003, Zhou <i>et al.</i>, 2006). In this paper, we report
- the synthesis and crystal structure of the title complex with a
- V-shaped ligand,(I).</p>
- <p>As shown in Fig. 1, the complex I is located twofold axis
- <i>via</i> the 2,3'-dipyridylamine (<i>L</i>) ligands. That I
- is a neutral, mononuclear molecule with the Ni(II) atom in a square
- coordination geometry with four pyridine nitrogen atoms of the four
- different <i>L</i> ligands. The Ni-N bond lengths range from
- 2.013 (2) to 2.019 (2)Å (Table1), and the
- N(1)-Ni-N(4) angle is 179.09 (11)°, it can be seen that
- the Ni(II) ions together with the four nitrogen atoms form a
- perfect square geometry, and this ideal quadrangle structure is
- rare in the coordination geometry of Ni(II) atom. Four <i>L</i>
- ligands present monodenate fashion. Two O atoms of the
- uncoordinated ClO<sub>4</sub> anions form the acceptors of
- intermolecular hydrogen bonds and weak interactions, which link the
- discrete units to form a two-dimensional supramolecular structure.
- The ethanol molecule present in I only functioned as an acceptor of
- intramolecular hydrogen bonds between the oxygen atoms of ethonal
- and amino nitrogen atoms of the ligand (Table 2), which stabilize
- the extended structure.</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 related literature, see: Moulton & Zaworotko (2001); Su
- <i>et al.</i> (2003); Zhou <i>et al.</i> (2006); Biradha <i>et
- al.</i> (1999); Gudbjartson <i>et al.</i> (1999).</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>NiClO<sub>4</sub> (0.027 g, 0.013 mmol), <i>L</i> (0.025 g,
- 0.014 mmol) were added in a solvent of methanol, the mixture was
- heated for 6 h under reflux. During the process stirring and influx
- were required. The resultant was then filtered to give a pure
- solution which was infiltrated by diethyl ether freely in a closed
- vessel, Two weeks later some single crystals of the size suitable
- for X-Ray diffraction analysis.</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>The H atoms (pyridine ring) were placed in calculated positions
- [C-H = 0.93 - 0.97 Å and N-H = 0.86 Å] and refined using
- a riding model, with <i>U</i><sub>iso</sub>(H) =
- 1.2<i>U</i><sub>eq</sub>(C,<i>N</i>) or
- 1.5<i>U</i><sub>eq</sub>(C<sub>methyl</sub>).</p>
- </div>
- <!-- endrefinementdiv -->
- <div class="computingdetails"><a id="computingdetails" name="computingdetails"/>
- <div class="heading2">Computing details <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
- </div>
- <!-- endheading2div -->
- <p>Data collection: <i>APEX2</i> (Bruker, 2004); cell refinement:
- <i>SAINT</i> (Bruker, 2004); data reduction: <i>SAINT</i> (Bruker,
- 2004); program(s) used to solve structure: <i>SHELXS97</i>
- (Sheldrick, 2008); program(s) used to refine structure:
- <i>SHELXL97</i> (Sheldrick, 2008); molecular graphics:
- <i>SHELXTL</i> (Sheldrick, 2008); software used to prepare material
- for publication: <i>SHELXTL</i> (Sheldrick, 2008).</p>
- </div>
- <!-- endcomputingdetailsdiv -->
- <div class="schemes"><a href="./at2548scheme1.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="./at2548fig1.html"><img width="100" src="./at2548fig1thm.gif" alt="[Figure 1]" align="middle"/></a> </td>
- <td class="nodecs" valign="middle">Fig. 1. The asymmetric unit of
- (I), showing 30% probability displacement ellipsoids [symmetrical
- code: (i) -<i>x</i>, <i>y</i>, 1/2 - <i>z</i>]. </td>
- </tr>
- </table>
- </div>
- <!-- endfiguresdiv -->
- <div class="datablock1">
- <div class="heading2"><a id="chemicalname1" name="chemicalname1"/>Tetrakis[3-(2-pyridylamino)pyridine-<span style="font-family:Times">?</span><i>N</i>]nickel(II)
- bis(perchlorate) ethanol disolvate <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">
- [Ni(C<sub>10</sub>H<sub>9</sub>N<sub>3</sub>)<sub>4</sub>](ClO<sub>4</sub>)<sub>
- 2</sub>·2C<sub>2</sub>H<sub>6</sub>O</td>
- <td width="50%" class="tabledata"><i>F</i><sub>000</sub> =
- 2152</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>M</i><i><sub>r</sub></i> =
- 1034.55</td>
- <td width="50%" class="tabledata"><i>D</i><sub>x</sub> = 1.416 Mg
- m<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">Monoclinic,
- <i>C</i>2/<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: -C 2yc</td>
- <td width="50%" class="tabledata">Cell parameters from 4315
- reflections</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>a</i> = 27.767 (4) Å</td>
- <td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 1.6-25.1º</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>b</i> = 10.7067 (14)
- Å</td>
- <td width="50%" class="tabledata">µ = 0.58 mm<span style="font-family:Times"><sup>?</sup></span><sup>1</sup></td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>c</i> = 18.144 (2) Å</td>
- <td width="50%" class="tabledata"><i>T</i> = 298 (2) K</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 115.891 (9)º</td>
- <td width="50%" class="tabledata">Block, green</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>V</i> = 4852.6 (11)
- Å<sup>3</sup></td>
- <td width="50%" class="tabledata">0.32 × 0.22 × 0.17
- mm</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>Z</i> = 4</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 APEXII area-detector<br/>
- diffractometer</td>
- <td width="50%" class="tabledata">4315 independent reflections</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">Radiation source: fine-focus
- sealed tube</td>
- <td width="50%" class="tabledata">2875 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> =
- 0.044</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>T</i> = 298(2) K</td>
- <td width="50%" class="tabledata"><span style="font-family:Times">?</span><sub>max</sub> =
- 25.1º</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> =
- 1.6º</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">Absorption correction:
- multi-scan<br/>
- (SADABS; Sheldrick, 2004)</td>
- <td width="50%" class="tabledata"><i>h</i> = <span style="font-family:Times">?</span>33?33</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>T</i><sub>min</sub> = 0.836,
- <i>T</i><sub>max</sub> = 0.908</td>
- <td width="50%" class="tabledata"><i>k</i> = <span style="font-family:Times">?</span>12?12</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">11042 measured reflections</td>
- <td width="50%" class="tabledata"><i>l</i> = <span style="font-family:Times">?</span>21?21</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>)] =
- 0.048</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>) =
- 0.134</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>) + (0.0501<i>P</i>)<sup>2</sup> + 1.1196<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> = 1.08</td>
- <td width="50%" class="tabledata">(?/<span style="font-family:Times">?</span>)<sub>max</sub> = 0.084</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">4315 reflections</td>
- <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>max</sub> = 0.35 e
- Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">314 parameters</td>
- <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>min</sub> = <span style="font-family:Times">?</span>0.36 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">
- [Ni(C<sub>10</sub>H<sub>9</sub>N<sub>3</sub>)<sub>4</sub>](ClO<sub>4</sub>)<sub>
- 2</sub>·2C<sub>2</sub>H<sub>6</sub>O</td>
- <td width="50%" class="tabledata"><i>V</i> = 4852.6 (11)
- Å<sup>3</sup></td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>M</i><i><sub>r</sub></i> =
- 1034.55</td>
- <td width="50%" class="tabledata"><i>Z</i> = 4</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">Monoclinic,
- <i>C</i>2/<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> = 27.767 (4) Å</td>
- <td width="50%" class="tabledata">µ = 0.58 mm<span style="font-family:Times"><sup>?</sup></span><sup>1</sup></td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>b</i> = 10.7067 (14)
- Å</td>
- <td width="50%" class="tabledata"><i>T</i> = 298 (2) K</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>c</i> = 18.144 (2) Å</td>
- <td width="50%" class="tabledata">0.32 × 0.22 × 0.17
- mm</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 115.891 (9)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 APEXII area-detector<br/>
- diffractometer</td>
- <td width="50%" class="tabledata">4315 independent reflections</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">Absorption correction:
- multi-scan<br/>
- (SADABS; Sheldrick, 2004)</td>
- <td width="50%" class="tabledata">2875 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> = 0.836,
- <i>T</i><sub>max</sub> = 0.908</td>
- <td width="50%" class="tabledata"><i>R</i><sub>int</sub> =
- 0.044</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">11042 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>)] =
- 0.048</td>
- <td width="50%" class="tabledata">314 parameters</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>wR</i>(<i>F</i><sup>2</sup>) =
- 0.134</td>
- <td width="50%" class="tabledata">H-atom parameters
- constrained</td>
- </tr>
- <tr>
- <td width="50%" class="tabledata"><i>S</i> = 1.08</td>
- <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>max</sub> = 0.35 e
- Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
- </tr>
- <tr>
- <td width="50%" class="tabledata">4315 reflections</td>
- <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>min</sub> = <span style="font-family:Times">?</span>0.36 e Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
- </tr>
- </table>
- <!-- endtabledatatable -->
- </div>
- <!-- endtablewraprefinementdatashortdiv -->
- <div class="specialdetails"><a id="specialdetails1" name="specialdetails1"/><span class="heading3">Special
- details</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
- <table style="table-layout:fixed" width="100%" class="tabledata">
- <tr>
- <td class="tabledata">
- <p><b>Geometry</b>. All e.s.d.'s (except the e.s.d. in the
- dihedral angle between two l.s. planes) are estimated using the
- full covariance matrix. The cell e.s.d.'s are taken into
- account individually in the estimation of e.s.d.'s in
- distances, angles and torsion angles; correlations between
- e.s.d.'s in cell parameters are only used when they are defined
- by crystal symmetry. An approximate (isotropic) treatment of cell
- e.s.d.'s is used for estimating e.s.d.'s involving l.s.
- planes.</p>
- </td>
- </tr>
- <tr>
- <td class="tabledata">
- <p><b>Refinement</b>. Refinement of <i>F</i><sup>2</sup> against
- ALL reflections. The weighted <i>R</i>-factor <i>wR</i> and
- goodness of fit <i>S</i> are based on <i>F</i><sup>2</sup>,
- conventional <i>R</i>-factors <i>R</i> are based on <i>F</i>, with
- <i>F</i> set to zero for negative <i>F</i><sup>2</sup>. The
- threshold expression of <i>F</i><sup>2</sup> > <span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>) is
- used only for calculating <i>R</i>-factors(gt) <i>etc</i>. and is
- not relevant to the choice of reflections for refinement.
- <i>R</i>-factors based on <i>F</i><sup>2</sup> are statistically
- about twice as large as those based on <i>F</i>, and <i>R</i>-
- factors based on ALL data will be even larger.</p>
- </td>
- </tr>
- </table>
- </div>
- <!-- endspecialdetailsdiv -->
- <div class="tablewrapcoords"><a id="fractionalatomiccoordinates1" name="fractionalatomiccoordinates1"/> <span class="heading3">Fractional atomic coordinates and isotropic or
- equivalent isotropic displacement parameters
- (Å<sup>2</sup>)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span>
- <!-- endtoplinkspan -->
- <table style="table-layout:fixed" width="100%" summary="" class="tabledata">
- <tr>
- <td class="tabledata"/>
- <td class="tabledata"><i>x</i></td>
- <td class="tabledata"><i>y</i></td>
- <td class="tabledata"><i>z</i></td>
- <td class="tabledata">
- <i>U</i><sub>iso</sub>*/<i>U</i><sub>eq</sub></td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">Ni1</td>
- <td class="tabledata">0.5000</td>
- <td class="tabledata">0.23720 (5)</td>
- <td class="tabledata">0.7500</td>
- <td class="tabledata">0.0397 (2)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">N1</td>
- <td class="tabledata">0.54118 (10)</td>
- <td class="tabledata">0.1032 (2)</td>
- <td class="tabledata">0.72421 (16)</td>
- <td class="tabledata">0.0455 (6)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">N2</td>
- <td class="tabledata">0.60983 (11)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.1938 (3)</td>
- <td class="tabledata">0.80972 (17)</td>
- <td class="tabledata">0.0586 (8)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H2</td>
- <td class="tabledata">0.6337</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.2349</td>
- <td class="tabledata">0.8016</td>
- <td class="tabledata">0.070*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">N3</td>
- <td class="tabledata">0.56191 (11)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.1786 (3)</td>
- <td class="tabledata">0.88745 (18)</td>
- <td class="tabledata">0.0577 (7)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">N4</td>
- <td class="tabledata">0.54239 (10)</td>
- <td class="tabledata">0.3700 (2)</td>
- <td class="tabledata">0.72509 (16)</td>
- <td class="tabledata">0.0438 (6)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">N5</td>
- <td class="tabledata">0.68140 (10)</td>
- <td class="tabledata">0.4606 (3)</td>
- <td class="tabledata">0.79766 (17)</td>
- <td class="tabledata">0.0550 (7)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H5B</td>
- <td class="tabledata">0.6945</td>
- <td class="tabledata">0.3923</td>
- <td class="tabledata">0.8237</td>
- <td class="tabledata">0.066*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">N6</td>
- <td class="tabledata">0.69860 (11)</td>
- <td class="tabledata">0.6684 (3)</td>
- <td class="tabledata">0.77848 (18)</td>
- <td class="tabledata">0.0574 (7)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C1</td>
- <td class="tabledata">0.56303 (12)</td>
- <td class="tabledata">0.0085 (3)</td>
- <td class="tabledata">0.77601 (19)</td>
- <td class="tabledata">0.0456 (8)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H1</td>
- <td class="tabledata">0.5621</td>
- <td class="tabledata">0.0104</td>
- <td class="tabledata">0.8267</td>
- <td class="tabledata">0.055*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C2</td>
- <td class="tabledata">0.58706 (13)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0930 (3)</td>
- <td class="tabledata">0.7574 (2)</td>
- <td class="tabledata">0.0474 (8)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C3</td>
- <td class="tabledata">0.58891 (14)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0912 (3)</td>
- <td class="tabledata">0.6822 (2)</td>
- <td class="tabledata">0.0547 (9)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H3</td>
- <td class="tabledata">0.6051</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.1566</td>
- <td class="tabledata">0.6677</td>
- <td class="tabledata">0.066*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C4</td>
- <td class="tabledata">0.56711 (14)</td>
- <td class="tabledata">0.0061 (3)</td>
- <td class="tabledata">0.6297 (2)</td>
- <td class="tabledata">0.0565 (9)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H4</td>
- <td class="tabledata">0.5684</td>
- <td class="tabledata">0.0073</td>
- <td class="tabledata">0.5794</td>
- <td class="tabledata">0.068*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C5</td>
- <td class="tabledata">0.54302 (13)</td>
- <td class="tabledata">0.1029 (3)</td>
- <td class="tabledata">0.6514 (2)</td>
- <td class="tabledata">0.0515 (8)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H5</td>
- <td class="tabledata">0.5279</td>
- <td class="tabledata">0.1687</td>
- <td class="tabledata">0.6152</td>
- <td class="tabledata">0.062*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C6</td>
- <td class="tabledata">0.59913 (15)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.2364 (3)</td>
- <td class="tabledata">0.8729 (2)</td>
- <td class="tabledata">0.0544 (9)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C7</td>
- <td class="tabledata">0.62701 (16)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.3403 (4)</td>
- <td class="tabledata">0.9173 (2)</td>
- <td class="tabledata">0.0682 (11)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H7</td>
- <td class="tabledata">0.6529</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.3791</td>
- <td class="tabledata">0.9058</td>
- <td class="tabledata">0.082*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C8</td>
- <td class="tabledata">0.61504 (17)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.3838 (4)</td>
- <td class="tabledata">0.9787 (2)</td>
- <td class="tabledata">0.0757 (11)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H8</td>
- <td class="tabledata">0.6324</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.4540</td>
- <td class="tabledata">1.0089</td>
- <td class="tabledata">0.091*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C9</td>
- <td class="tabledata">0.57742 (17)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.3231 (4)</td>
- <td class="tabledata">0.9951 (2)</td>
- <td class="tabledata">0.0720 (11)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H9</td>
- <td class="tabledata">0.5692</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.3502</td>
- <td class="tabledata">1.0369</td>
- <td class="tabledata">0.086*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C10</td>
- <td class="tabledata">0.55247 (15)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.2224 (4)</td>
- <td class="tabledata">0.9489 (2)</td>
- <td class="tabledata">0.0643 (10)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H10</td>
- <td class="tabledata">0.5272</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.1812</td>
- <td class="tabledata">0.9606</td>
- <td class="tabledata">0.077*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C11</td>
- <td class="tabledata">0.59564 (12)</td>
- <td class="tabledata">0.3773 (3)</td>
- <td class="tabledata">0.76688 (19)</td>
- <td class="tabledata">0.0437 (7)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H11</td>
- <td class="tabledata">0.6127</td>
- <td class="tabledata">0.3229</td>
- <td class="tabledata">0.8106</td>
- <td class="tabledata">0.052*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C12</td>
- <td class="tabledata">0.62665 (12)</td>
- <td class="tabledata">0.4614 (3)</td>
- <td class="tabledata">0.74861 (19)</td>
- <td class="tabledata">0.0426 (7)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C13</td>
- <td class="tabledata">0.60115 (12)</td>
- <td class="tabledata">0.5367 (3)</td>
- <td class="tabledata">0.6812 (2)</td>
- <td class="tabledata">0.0477 (8)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H13</td>
- <td class="tabledata">0.6208</td>
- <td class="tabledata">0.5904</td>
- <td class="tabledata">0.6645</td>
- <td class="tabledata">0.057*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C14</td>
- <td class="tabledata">0.54629 (13)</td>
- <td class="tabledata">0.5316 (3)</td>
- <td class="tabledata">0.6387 (2)</td>
- <td class="tabledata">0.0525 (8)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H14</td>
- <td class="tabledata">0.5285</td>
- <td class="tabledata">0.5841</td>
- <td class="tabledata">0.5942</td>
- <td class="tabledata">0.063*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C15</td>
- <td class="tabledata">0.51777 (13)</td>
- <td class="tabledata">0.4489 (3)</td>
- <td class="tabledata">0.6622 (2)</td>
- <td class="tabledata">0.0515 (8)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H15</td>
- <td class="tabledata">0.4806</td>
- <td class="tabledata">0.4475</td>
- <td class="tabledata">0.6339</td>
- <td class="tabledata">0.062*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C16</td>
- <td class="tabledata">0.71742 (12)</td>
- <td class="tabledata">0.5563 (3)</td>
- <td class="tabledata">0.8097 (2)</td>
- <td class="tabledata">0.0480 (8)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C17</td>
- <td class="tabledata">0.77153 (13)</td>
- <td class="tabledata">0.5330 (4)</td>
- <td class="tabledata">0.8563 (2)</td>
- <td class="tabledata">0.0653 (10)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H17</td>
- <td class="tabledata">0.7835</td>
- <td class="tabledata">0.4542</td>
- <td class="tabledata">0.8784</td>
- <td class="tabledata">0.078*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C18</td>
- <td class="tabledata">0.80698 (16)</td>
- <td class="tabledata">0.6289 (5)</td>
- <td class="tabledata">0.8690 (3)</td>
- <td class="tabledata">0.0827 (13)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H18</td>
- <td class="tabledata">0.8434</td>
- <td class="tabledata">0.6163</td>
- <td class="tabledata">0.9007</td>
- <td class="tabledata">0.099*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C19</td>
- <td class="tabledata">0.78839 (18)</td>
- <td class="tabledata">0.7437 (4)</td>
- <td class="tabledata">0.8349 (3)</td>
- <td class="tabledata">0.0815 (13)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H19</td>
- <td class="tabledata">0.8118</td>
- <td class="tabledata">0.8094</td>
- <td class="tabledata">0.8415</td>
- <td class="tabledata">0.098*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C20</td>
- <td class="tabledata">0.73503 (16)</td>
- <td class="tabledata">0.7584 (4)</td>
- <td class="tabledata">0.7913 (3)</td>
- <td class="tabledata">0.0701 (11)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H20</td>
- <td class="tabledata">0.7226</td>
- <td class="tabledata">0.8366</td>
- <td class="tabledata">0.7686</td>
- <td class="tabledata">0.084*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">Cl1</td>
- <td class="tabledata">0.39899 (4)</td>
- <td class="tabledata">0.22782 (8)</td>
- <td class="tabledata">0.51603 (5)</td>
- <td class="tabledata">0.0580 (3)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">O1</td>
- <td class="tabledata">0.42456 (13)</td>
- <td class="tabledata">0.2385 (3)</td>
- <td class="tabledata">0.60132 (16)</td>
- <td class="tabledata">0.0903 (10)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">O2</td>
- <td class="tabledata">0.43498 (15)</td>
- <td class="tabledata">0.2706 (3)</td>
- <td class="tabledata">0.4854 (2)</td>
- <td class="tabledata">0.1180 (13)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">O3</td>
- <td class="tabledata">0.38628 (16)</td>
- <td class="tabledata">0.1017 (3)</td>
- <td class="tabledata">0.4956 (2)</td>
- <td class="tabledata">0.1268 (14)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">O4</td>
- <td class="tabledata">0.35263 (17)</td>
- <td class="tabledata">0.2973 (5)</td>
- <td class="tabledata">0.4863 (4)</td>
- <td class="tabledata">0.196 (2)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">O5</td>
- <td class="tabledata">0.7269 (3)</td>
- <td class="tabledata">0.2376 (3)</td>
- <td class="tabledata">0.8974 (3)</td>
- <td class="tabledata">0.166 (2)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H5A</td>
- <td class="tabledata">0.7075</td>
- <td class="tabledata">0.2571</td>
- <td class="tabledata">0.9190</td>
- <td class="tabledata">0.249*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C21</td>
- <td class="tabledata">0.7270 (3)</td>
- <td class="tabledata">0.0252 (6)</td>
- <td class="tabledata">0.9344 (4)</td>
- <td class="tabledata">0.143 (2)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H21A</td>
- <td class="tabledata">0.7532</td>
- <td class="tabledata">0.0553</td>
- <td class="tabledata">0.9863</td>
- <td class="tabledata">0.215*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H21B</td>
- <td class="tabledata">0.7396</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0506</td>
- <td class="tabledata">0.9206</td>
- <td class="tabledata">0.215*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H21C</td>
- <td class="tabledata">0.6940</td>
- <td class="tabledata">0.0094</td>
- <td class="tabledata">0.9378</td>
- <td class="tabledata">0.215*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">C22</td>
- <td class="tabledata">0.7186 (3)</td>
- <td class="tabledata">0.1150 (6)</td>
- <td class="tabledata">0.8741 (4)</td>
- <td class="tabledata">0.151 (3)</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H22A</td>
- <td class="tabledata">0.7416</td>
- <td class="tabledata">0.0948</td>
- <td class="tabledata">0.8482</td>
- <td class="tabledata">0.181*</td>
- <td class="tabledata"/>
- </tr>
- <tr>
- <td class="tabledata">H22B</td>
- <td class="tabledata">0.6819</td>
- <td class="tabledata">0.1068</td>
- <td class="tabledata">0.8327</td>
- <td class="tabledata">0.181*</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">Ni1</td>
- <td class="tabledata">0.0470 (3)</td>
- <td class="tabledata">0.0271 (3)</td>
- <td class="tabledata">0.0562 (4)</td>
- <td class="tabledata">0.000</td>
- <td class="tabledata">0.0329 (3)</td>
- <td class="tabledata">0.000</td>
- </tr>
- <tr>
- <td class="tabledata">N1</td>
- <td class="tabledata">0.0539 (16)</td>
- <td class="tabledata">0.0367 (15)</td>
- <td class="tabledata">0.0564 (16)</td>
- <td class="tabledata">0.0018 (12)</td>
- <td class="tabledata">0.0340 (14)</td>
- <td class="tabledata">0.0022 (13)</td>
- </tr>
- <tr>
- <td class="tabledata">N2</td>
- <td class="tabledata">0.070 (2)</td>
- <td class="tabledata">0.0493 (17)</td>
- <td class="tabledata">0.0644 (19)</td>
- <td class="tabledata">0.0226 (15)</td>
- <td class="tabledata">0.0365 (17)</td>
- <td class="tabledata">0.0081 (15)</td>
- </tr>
- <tr>
- <td class="tabledata">N3</td>
- <td class="tabledata">0.0660 (19)</td>
- <td class="tabledata">0.0489 (18)</td>
- <td class="tabledata">0.0645 (19)</td>
- <td class="tabledata">0.0046 (14)</td>
- <td class="tabledata">0.0344 (17)</td>
- <td class="tabledata">0.0068 (15)</td>
- </tr>
- <tr>
- <td class="tabledata">N4</td>
- <td class="tabledata">0.0470 (16)</td>
- <td class="tabledata">0.0328 (14)</td>
- <td class="tabledata">0.0556 (16)</td>
- <td class="tabledata">0.0043 (12)</td>
- <td class="tabledata">0.0261 (14)</td>
- <td class="tabledata">0.0038 (13)</td>
- </tr>
- <tr>
- <td class="tabledata">N5</td>
- <td class="tabledata">0.0428 (16)</td>
- <td class="tabledata">0.0420 (16)</td>
- <td class="tabledata">0.071 (2)</td>
- <td class="tabledata">0.0045 (12)</td>
- <td class="tabledata">0.0166 (15)</td>
- <td class="tabledata">0.0154 (14)</td>
- </tr>
- <tr>
- <td class="tabledata">N6</td>
- <td class="tabledata">0.0506 (17)</td>
- <td class="tabledata">0.0438 (18)</td>
- <td class="tabledata">0.073 (2)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0016 (14)</td>
- <td class="tabledata">0.0221 (16)</td>
- <td class="tabledata">0.0044 (15)</td>
- </tr>
- <tr>
- <td class="tabledata">C1</td>
- <td class="tabledata">0.057 (2)</td>
- <td class="tabledata">0.0342 (17)</td>
- <td class="tabledata">0.0531 (19)</td>
- <td class="tabledata">0.0017 (15)</td>
- <td class="tabledata">0.0311 (17)</td>
- <td class="tabledata">0.0019 (16)</td>
- </tr>
- <tr>
- <td class="tabledata">C2</td>
- <td class="tabledata">0.0508 (19)</td>
- <td class="tabledata">0.0390 (18)</td>
- <td class="tabledata">0.058 (2)</td>
- <td class="tabledata">0.0035 (15)</td>
- <td class="tabledata">0.0285 (17)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0007 (16)</td>
- </tr>
- <tr>
- <td class="tabledata">C3</td>
- <td class="tabledata">0.065 (2)</td>
- <td class="tabledata">0.046 (2)</td>
- <td class="tabledata">0.064 (2)</td>
- <td class="tabledata">0.0063 (17)</td>
- <td class="tabledata">0.0384 (19)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0056 (18)</td>
- </tr>
- <tr>
- <td class="tabledata">C4</td>
- <td class="tabledata">0.072 (2)</td>
- <td class="tabledata">0.052 (2)</td>
- <td class="tabledata">0.059 (2)</td>
- <td class="tabledata">0.0061 (18)</td>
- <td class="tabledata">0.041 (2)</td>
- <td class="tabledata">0.0009 (18)</td>
- </tr>
- <tr>
- <td class="tabledata">C5</td>
- <td class="tabledata">0.063 (2)</td>
- <td class="tabledata">0.046 (2)</td>
- <td class="tabledata">0.058 (2)</td>
- <td class="tabledata">0.0033 (16)</td>
- <td class="tabledata">0.0376 (18)</td>
- <td class="tabledata">0.0063 (17)</td>
- </tr>
- <tr>
- <td class="tabledata">C6</td>
- <td class="tabledata">0.061 (2)</td>
- <td class="tabledata">0.044 (2)</td>
- <td class="tabledata">0.054 (2)</td>
- <td class="tabledata">0.0017 (17)</td>
- <td class="tabledata">0.0212 (18)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0013 (17)</td>
- </tr>
- <tr>
- <td class="tabledata">C7</td>
- <td class="tabledata">0.079 (3)</td>
- <td class="tabledata">0.054 (2)</td>
- <td class="tabledata">0.068 (3)</td>
- <td class="tabledata">0.017 (2)</td>
- <td class="tabledata">0.029 (2)</td>
- <td class="tabledata">0.011 (2)</td>
- </tr>
- <tr>
- <td class="tabledata">C8</td>
- <td class="tabledata">0.086 (3)</td>
- <td class="tabledata">0.056 (3)</td>
- <td class="tabledata">0.065 (3)</td>
- <td class="tabledata">0.003 (2)</td>
- <td class="tabledata">0.014 (2)</td>
- <td class="tabledata">0.012 (2)</td>
- </tr>
- <tr>
- <td class="tabledata">C9</td>
- <td class="tabledata">0.075 (3)</td>
- <td class="tabledata">0.075 (3)</td>
- <td class="tabledata">0.059 (2)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.012 (2)</td>
- <td class="tabledata">0.023 (2)</td>
- <td class="tabledata">0.014 (2)</td>
- </tr>
- <tr>
- <td class="tabledata">C10</td>
- <td class="tabledata">0.061 (2)</td>
- <td class="tabledata">0.069 (3)</td>
- <td class="tabledata">0.065 (2)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0037 (19)</td>
- <td class="tabledata">0.029 (2)</td>
- <td class="tabledata">0.006 (2)</td>
- </tr>
- <tr>
- <td class="tabledata">C11</td>
- <td class="tabledata">0.045 (2)</td>
- <td class="tabledata">0.0372 (18)</td>
- <td class="tabledata">0.0494 (19)</td>
- <td class="tabledata">0.0069 (14)</td>
- <td class="tabledata">0.0213 (16)</td>
- <td class="tabledata">0.0081 (15)</td>
- </tr>
- <tr>
- <td class="tabledata">C12</td>
- <td class="tabledata">0.0455 (18)</td>
- <td class="tabledata">0.0325 (16)</td>
- <td class="tabledata">0.0498 (18)</td>
- <td class="tabledata">0.0019 (13)</td>
- <td class="tabledata">0.0208 (16)</td>
- <td class="tabledata">0.0001 (14)</td>
- </tr>
- <tr>
- <td class="tabledata">C13</td>
- <td class="tabledata">0.051 (2)</td>
- <td class="tabledata">0.0383 (18)</td>
- <td class="tabledata">0.054 (2)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0073 (15)</td>
- <td class="tabledata">0.0230 (17)</td>
- <td class="tabledata">0.0052 (16)</td>
- </tr>
- <tr>
- <td class="tabledata">C14</td>
- <td class="tabledata">0.048 (2)</td>
- <td class="tabledata">0.0414 (19)</td>
- <td class="tabledata">0.057 (2)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0002 (15)</td>
- <td class="tabledata">0.0123 (17)</td>
- <td class="tabledata">0.0124 (16)</td>
- </tr>
- <tr>
- <td class="tabledata">C15</td>
- <td class="tabledata">0.0446 (19)</td>
- <td class="tabledata">0.0412 (19)</td>
- <td class="tabledata">0.063 (2)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0004 (15)</td>
- <td class="tabledata">0.0184 (17)</td>
- <td class="tabledata">0.0032 (17)</td>
- </tr>
- <tr>
- <td class="tabledata">C16</td>
- <td class="tabledata">0.0405 (18)</td>
- <td class="tabledata">0.047 (2)</td>
- <td class="tabledata">0.056 (2)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0021 (15)</td>
- <td class="tabledata">0.0204 (16)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0038 (16)</td>
- </tr>
- <tr>
- <td class="tabledata">C17</td>
- <td class="tabledata">0.043 (2)</td>
- <td class="tabledata">0.061 (2)</td>
- <td class="tabledata">0.079 (3)</td>
- <td class="tabledata">0.0068 (17)</td>
- <td class="tabledata">0.0141 (19)</td>
- <td class="tabledata">0.003 (2)</td>
- </tr>
- <tr>
- <td class="tabledata">C18</td>
- <td class="tabledata">0.043 (2)</td>
- <td class="tabledata">0.095 (4)</td>
- <td class="tabledata">0.101 (3)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.008 (2)</td>
- <td class="tabledata">0.024 (2)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.006 (3)</td>
- </tr>
- <tr>
- <td class="tabledata">C19</td>
- <td class="tabledata">0.064 (3)</td>
- <td class="tabledata">0.077 (3)</td>
- <td class="tabledata">0.096 (3)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.026 (2)</td>
- <td class="tabledata">0.029 (3)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.005 (3)</td>
- </tr>
- <tr>
- <td class="tabledata">C20</td>
- <td class="tabledata">0.067 (3)</td>
- <td class="tabledata">0.054 (2)</td>
- <td class="tabledata">0.078 (3)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0135 (19)</td>
- <td class="tabledata">0.022 (2)</td>
- <td class="tabledata">0.006 (2)</td>
- </tr>
- <tr>
- <td class="tabledata">Cl1</td>
- <td class="tabledata">0.0655 (6)</td>
- <td class="tabledata">0.0541 (6)</td>
- <td class="tabledata">0.0529 (5)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0062 (4)</td>
- <td class="tabledata">0.0243 (5)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0040 (4)</td>
- </tr>
- <tr>
- <td class="tabledata">O1</td>
- <td class="tabledata">0.104 (2)</td>
- <td class="tabledata">0.120 (3)</td>
- <td class="tabledata">0.0521 (16)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0282 (18)</td>
- <td class="tabledata">0.0392 (17)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.0173 (15)</td>
- </tr>
- <tr>
- <td class="tabledata">O2</td>
- <td class="tabledata">0.150 (3)</td>
- <td class="tabledata">0.146 (3)</td>
- <td class="tabledata">0.084 (2)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.053 (2)</td>
- <td class="tabledata">0.076 (2)</td>
- <td class="tabledata">0.000 (2)</td>
- </tr>
- <tr>
- <td class="tabledata">O3</td>
- <td class="tabledata">0.183 (4)</td>
- <td class="tabledata">0.082 (2)</td>
- <td class="tabledata">0.152 (3)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.060 (2)</td>
- <td class="tabledata">0.106 (3)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.062 (2)</td>
- </tr>
- <tr>
- <td class="tabledata">O4</td>
- <td class="tabledata">0.095 (3)</td>
- <td class="tabledata">0.162 (4)</td>
- <td class="tabledata">0.274 (6)</td>
- <td class="tabledata">0.057 (3)</td>
- <td class="tabledata">0.026 (4)</td>
- <td class="tabledata">0.053 (4)</td>
- </tr>
- <tr>
- <td class="tabledata">O5</td>
- <td class="tabledata">0.221 (6)</td>
- <td class="tabledata">0.067 (2)</td>
- <td class="tabledata">0.128 (4)</td>
- <td class="tabledata">0.010 (3)</td>
- <td class="tabledata">0.001 (3)</td>
- <td class="tabledata">0.019 (2)</td>
- </tr>
- <tr>
- <td class="tabledata">C21</td>
- <td class="tabledata">0.189 (7)</td>
- <td class="tabledata">0.092 (4)</td>
- <td class="tabledata">0.147 (6)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.001 (4)</td>
- <td class="tabledata">0.072 (5)</td>
- <td class="tabledata">0.004 (4)</td>
- </tr>
- <tr>
- <td class="tabledata">C22</td>
- <td class="tabledata">0.187 (7)</td>
- <td class="tabledata">0.080 (4)</td>
- <td class="tabledata">0.129 (5)</td>
- <td class="tabledata"><span style="font-family:Times">?</span>0.028 (4)</td>
- <td class="tabledata">0.017 (5)</td>
- <td class="tabledata">0.013 (4)</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">Ni1-N1<sup>i</sup></td>
- <td width="20%" class="tabledata">2.013 (2)</td>
- <td width="30%" class="tabledata">C9-C10</td>
- <td width="20%" class="tabledata">1.356 (5)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">Ni1-N1</td>
- <td width="20%" class="tabledata">2.013 (2)</td>
- <td width="30%" class="tabledata">C9-H9</td>
- <td width="20%" class="tabledata">0.9300</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">Ni1-N4</td>
- <td width="20%" class="tabledata">2.019 (2)</td>
- <td width="30%" class="tabledata">C10-H10</td>
- <td width="20%" class="tabledata">0.9300</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">Ni1-N4<sup>i</sup></td>
- <td width="20%" class="tabledata">2.019 (2)</td>
- <td width="30%" class="tabledata">C11-C12</td>
- <td width="20%" class="tabledata">1.382 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N1-C1</td>
- <td width="20%" class="tabledata">1.335 (4)</td>
- <td width="30%" class="tabledata">C11-H11</td>
- <td width="20%" class="tabledata">0.9300</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N1-C5</td>
- <td width="20%" class="tabledata">1.344 (4)</td>
- <td width="30%" class="tabledata">C12-C13</td>
- <td width="20%" class="tabledata">1.375 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N2-C6</td>
- <td width="20%" class="tabledata">1.382 (4)</td>
- <td width="30%" class="tabledata">C13-C14</td>
- <td width="20%" class="tabledata">1.375 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N2-C2</td>
- <td width="20%" class="tabledata">1.393 (4)</td>
- <td width="30%" class="tabledata">C13-H13</td>
- <td width="20%" class="tabledata">0.9300</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N2-H2</td>
- <td width="20%" class="tabledata">0.8600</td>
- <td width="30%" class="tabledata">C14-C15</td>
- <td width="20%" class="tabledata">1.373 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N3-C6</td>
- <td width="20%" class="tabledata">1.326 (4)</td>
- <td width="30%" class="tabledata">C14-H14</td>
- <td width="20%" class="tabledata">0.9300</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N3-C10</td>
- <td width="20%" class="tabledata">1.336 (4)</td>
- <td width="30%" class="tabledata">C15-H15</td>
- <td width="20%" class="tabledata">0.9300</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N4-C11</td>
- <td width="20%" class="tabledata">1.337 (4)</td>
- <td width="30%" class="tabledata">C16-C17</td>
- <td width="20%" class="tabledata">1.388 (5)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N4-C15</td>
- <td width="20%" class="tabledata">1.342 (4)</td>
- <td width="30%" class="tabledata">C17-C18</td>
- <td width="20%" class="tabledata">1.371 (5)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N5-C16</td>
- <td width="20%" class="tabledata">1.381 (4)</td>
- <td width="30%" class="tabledata">C17-H17</td>
- <td width="20%" class="tabledata">0.9300</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N5-C12</td>
- <td width="20%" class="tabledata">1.386 (4)</td>
- <td width="30%" class="tabledata">C18-C19</td>
- <td width="20%" class="tabledata">1.371 (6)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N5-H5B</td>
- <td width="20%" class="tabledata">0.8600</td>
- <td width="30%" class="tabledata">C18-H18</td>
- <td width="20%" class="tabledata">0.9300</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N6-C16</td>
- <td width="20%" class="tabledata">1.332 (4)</td>
- <td width="30%" class="tabledata">C19-C20</td>
- <td width="20%" class="tabledata">1.350 (6)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N6-C20</td>
- <td width="20%" class="tabledata">1.342 (4)</td>
- <td width="30%" class="tabledata">C19-H19</td>
- <td width="20%" class="tabledata">0.9300</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C1-C2</td>
- <td width="20%" class="tabledata">1.392 (4)</td>
- <td width="30%" class="tabledata">C20-H20</td>
- <td width="20%" class="tabledata">0.9300</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C1-H1</td>
- <td width="20%" class="tabledata">0.9300</td>
- <td width="30%" class="tabledata">Cl1-O4</td>
- <td width="20%" class="tabledata">1.377 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C2-C3</td>
- <td width="20%" class="tabledata">1.388 (4)</td>
- <td width="30%" class="tabledata">Cl1-O1</td>
- <td width="20%" class="tabledata">1.397 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C3-C4</td>
- <td width="20%" class="tabledata">1.362 (5)</td>
- <td width="30%" class="tabledata">Cl1-O3</td>
- <td width="20%" class="tabledata">1.404 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C3-H3</td>
- <td width="20%" class="tabledata">0.9300</td>
- <td width="30%" class="tabledata">Cl1-O2</td>
- <td width="20%" class="tabledata">1.415 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C4-C5</td>
- <td width="20%" class="tabledata">1.381 (4)</td>
- <td width="30%" class="tabledata">O5-C22</td>
- <td width="20%" class="tabledata">1.368 (6)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C4-H4</td>
- <td width="20%" class="tabledata">0.9300</td>
- <td width="30%" class="tabledata">O5-H5A</td>
- <td width="20%" class="tabledata">0.8200</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C5-H5</td>
- <td width="20%" class="tabledata">0.9300</td>
- <td width="30%" class="tabledata">C21-C22</td>
- <td width="20%" class="tabledata">1.397 (7)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C6-C7</td>
- <td width="20%" class="tabledata">1.394 (5)</td>
- <td width="30%" class="tabledata">C21-H21A</td>
- <td width="20%" class="tabledata">0.9600</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C7-C8</td>
- <td width="20%" class="tabledata">1.376 (5)</td>
- <td width="30%" class="tabledata">C21-H21B</td>
- <td width="20%" class="tabledata">0.9600</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C7-H7</td>
- <td width="20%" class="tabledata">0.9300</td>
- <td width="30%" class="tabledata">C21-H21C</td>
- <td width="20%" class="tabledata">0.9600</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C8-C9</td>
- <td width="20%" class="tabledata">1.369 (5)</td>
- <td width="30%" class="tabledata">C22-H22A</td>
- <td width="20%" class="tabledata">0.9700</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C8-H8</td>
- <td width="20%" class="tabledata">0.9300</td>
- <td width="30%" class="tabledata">C22-H22B</td>
- <td width="20%" class="tabledata">0.9700</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">N1<sup>i</sup>-Ni1-N1</td>
- <td width="20%" class="tabledata">89.08 (14)</td>
- <td width="30%" class="tabledata">N4-C11-C12</td>
- <td width="20%" class="tabledata">123.5 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N1<sup>i</sup>-Ni1-N4</td>
- <td width="20%" class="tabledata">179.09 (11)</td>
- <td width="30%" class="tabledata">N4-C11-H11</td>
- <td width="20%" class="tabledata">118.2</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N1-Ni1-N4</td>
- <td width="20%" class="tabledata">90.24 (10)</td>
- <td width="30%" class="tabledata">C12-C11-H11</td>
- <td width="20%" class="tabledata">118.2</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">
- N1<sup>i</sup>-Ni1-N4<sup>i</sup></td>
- <td width="20%" class="tabledata">90.24 (10)</td>
- <td width="30%" class="tabledata">C13-C12-C11</td>
- <td width="20%" class="tabledata">117.5 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N1-Ni1-N4<sup>i</sup></td>
- <td width="20%" class="tabledata">179.09 (11)</td>
- <td width="30%" class="tabledata">C13-C12-N5</td>
- <td width="20%" class="tabledata">124.7 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N4-Ni1-N4<sup>i</sup></td>
- <td width="20%" class="tabledata">90.44 (13)</td>
- <td width="30%" class="tabledata">C11-C12-N5</td>
- <td width="20%" class="tabledata">117.7 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C1-N1-C5</td>
- <td width="20%" class="tabledata">119.3 (3)</td>
- <td width="30%" class="tabledata">C12-C13-C14</td>
- <td width="20%" class="tabledata">119.3 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C1-N1-Ni1</td>
- <td width="20%" class="tabledata">120.49 (19)</td>
- <td width="30%" class="tabledata">C12-C13-H13</td>
- <td width="20%" class="tabledata">120.4</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C5-N1-Ni1</td>
- <td width="20%" class="tabledata">120.0 (2)</td>
- <td width="30%" class="tabledata">C14-C13-H13</td>
- <td width="20%" class="tabledata">120.4</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C6-N2-C2</td>
- <td width="20%" class="tabledata">128.5 (3)</td>
- <td width="30%" class="tabledata">C15-C14-C13</td>
- <td width="20%" class="tabledata">120.0 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C6-N2-H2</td>
- <td width="20%" class="tabledata">115.7</td>
- <td width="30%" class="tabledata">C15-C14-H14</td>
- <td width="20%" class="tabledata">120.0</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C2-N2-H2</td>
- <td width="20%" class="tabledata">115.7</td>
- <td width="30%" class="tabledata">C13-C14-H14</td>
- <td width="20%" class="tabledata">120.0</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C6-N3-C10</td>
- <td width="20%" class="tabledata">117.1 (3)</td>
- <td width="30%" class="tabledata">N4-C15-C14</td>
- <td width="20%" class="tabledata">121.4 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C11-N4-C15</td>
- <td width="20%" class="tabledata">118.2 (3)</td>
- <td width="30%" class="tabledata">N4-C15-H15</td>
- <td width="20%" class="tabledata">119.3</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C11-N4-Ni1</td>
- <td width="20%" class="tabledata">121.5 (2)</td>
- <td width="30%" class="tabledata">C14-C15-H15</td>
- <td width="20%" class="tabledata">119.3</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C15-N4-Ni1</td>
- <td width="20%" class="tabledata">120.2 (2)</td>
- <td width="30%" class="tabledata">N6-C16-N5</td>
- <td width="20%" class="tabledata">118.6 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C16-N5-C12</td>
- <td width="20%" class="tabledata">127.8 (3)</td>
- <td width="30%" class="tabledata">N6-C16-C17</td>
- <td width="20%" class="tabledata">122.7 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C16-N5-H5B</td>
- <td width="20%" class="tabledata">116.1</td>
- <td width="30%" class="tabledata">N5-C16-C17</td>
- <td width="20%" class="tabledata">118.7 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C12-N5-H5B</td>
- <td width="20%" class="tabledata">116.1</td>
- <td width="30%" class="tabledata">C18-C17-C16</td>
- <td width="20%" class="tabledata">118.4 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C16-N6-C20</td>
- <td width="20%" class="tabledata">116.6 (3)</td>
- <td width="30%" class="tabledata">C18-C17-H17</td>
- <td width="20%" class="tabledata">120.8</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N1-C1-C2</td>
- <td width="20%" class="tabledata">122.8 (3)</td>
- <td width="30%" class="tabledata">C16-C17-H17</td>
- <td width="20%" class="tabledata">120.8</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N1-C1-H1</td>
- <td width="20%" class="tabledata">118.6</td>
- <td width="30%" class="tabledata">C17-C18-C19</td>
- <td width="20%" class="tabledata">119.6 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C2-C1-H1</td>
- <td width="20%" class="tabledata">118.6</td>
- <td width="30%" class="tabledata">C17-C18-H18</td>
- <td width="20%" class="tabledata">120.2</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C3-C2-C1</td>
- <td width="20%" class="tabledata">117.0 (3)</td>
- <td width="30%" class="tabledata">C19-C18-H18</td>
- <td width="20%" class="tabledata">120.2</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C3-C2-N2</td>
- <td width="20%" class="tabledata">118.7 (3)</td>
- <td width="30%" class="tabledata">C20-C19-C18</td>
- <td width="20%" class="tabledata">118.0 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C1-C2-N2</td>
- <td width="20%" class="tabledata">124.3 (3)</td>
- <td width="30%" class="tabledata">C20-C19-H19</td>
- <td width="20%" class="tabledata">121.0</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C4-C3-C2</td>
- <td width="20%" class="tabledata">120.2 (3)</td>
- <td width="30%" class="tabledata">C18-C19-H19</td>
- <td width="20%" class="tabledata">121.0</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C4-C3-H3</td>
- <td width="20%" class="tabledata">119.9</td>
- <td width="30%" class="tabledata">N6-C20-C19</td>
- <td width="20%" class="tabledata">124.7 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C2-C3-H3</td>
- <td width="20%" class="tabledata">119.9</td>
- <td width="30%" class="tabledata">N6-C20-H20</td>
- <td width="20%" class="tabledata">117.7</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C3-C4-C5</td>
- <td width="20%" class="tabledata">119.8 (3)</td>
- <td width="30%" class="tabledata">C19-C20-H20</td>
- <td width="20%" class="tabledata">117.7</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C3-C4-H4</td>
- <td width="20%" class="tabledata">120.1</td>
- <td width="30%" class="tabledata">O4-Cl1-O1</td>
- <td width="20%" class="tabledata">109.0 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C5-C4-H4</td>
- <td width="20%" class="tabledata">120.1</td>
- <td width="30%" class="tabledata">O4-Cl1-O3</td>
- <td width="20%" class="tabledata">109.4 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N1-C5-C4</td>
- <td width="20%" class="tabledata">120.9 (3)</td>
- <td width="30%" class="tabledata">O1-Cl1-O3</td>
- <td width="20%" class="tabledata">108.6 (2)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N1-C5-H5</td>
- <td width="20%" class="tabledata">119.6</td>
- <td width="30%" class="tabledata">O4-Cl1-O2</td>
- <td width="20%" class="tabledata">111.8 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C4-C5-H5</td>
- <td width="20%" class="tabledata">119.6</td>
- <td width="30%" class="tabledata">O1-Cl1-O2</td>
- <td width="20%" class="tabledata">107.7 (2)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N3-C6-N2</td>
- <td width="20%" class="tabledata">118.7 (3)</td>
- <td width="30%" class="tabledata">O3-Cl1-O2</td>
- <td width="20%" class="tabledata">110.3 (2)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N3-C6-C7</td>
- <td width="20%" class="tabledata">122.8 (3)</td>
- <td width="30%" class="tabledata">C22-O5-H5A</td>
- <td width="20%" class="tabledata">109.5</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N2-C6-C7</td>
- <td width="20%" class="tabledata">118.5 (3)</td>
- <td width="30%" class="tabledata">C22-C21-H21A</td>
- <td width="20%" class="tabledata">109.5</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C8-C7-C6</td>
- <td width="20%" class="tabledata">118.0 (4)</td>
- <td width="30%" class="tabledata">C22-C21-H21B</td>
- <td width="20%" class="tabledata">109.5</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C8-C7-H7</td>
- <td width="20%" class="tabledata">121.0</td>
- <td width="30%" class="tabledata">H21A-C21-H21B</td>
- <td width="20%" class="tabledata">109.5</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C6-C7-H7</td>
- <td width="20%" class="tabledata">121.0</td>
- <td width="30%" class="tabledata">C22-C21-H21C</td>
- <td width="20%" class="tabledata">109.5</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C9-C8-C7</td>
- <td width="20%" class="tabledata">119.5 (4)</td>
- <td width="30%" class="tabledata">H21A-C21-H21C</td>
- <td width="20%" class="tabledata">109.5</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C9-C8-H8</td>
- <td width="20%" class="tabledata">120.3</td>
- <td width="30%" class="tabledata">H21B-C21-H21C</td>
- <td width="20%" class="tabledata">109.5</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C7-C8-H8</td>
- <td width="20%" class="tabledata">120.3</td>
- <td width="30%" class="tabledata">O5-C22-C21</td>
- <td width="20%" class="tabledata">118.1 (6)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C10-C9-C8</td>
- <td width="20%" class="tabledata">118.4 (4)</td>
- <td width="30%" class="tabledata">O5-C22-H22A</td>
- <td width="20%" class="tabledata">107.8</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C10-C9-H9</td>
- <td width="20%" class="tabledata">120.8</td>
- <td width="30%" class="tabledata">C21-C22-H22A</td>
- <td width="20%" class="tabledata">107.8</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C8-C9-H9</td>
- <td width="20%" class="tabledata">120.8</td>
- <td width="30%" class="tabledata">O5-C22-H22B</td>
- <td width="20%" class="tabledata">107.8</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N3-C10-C9</td>
- <td width="20%" class="tabledata">124.2 (4)</td>
- <td width="30%" class="tabledata">C21-C22-H22B</td>
- <td width="20%" class="tabledata">107.8</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N3-C10-H10</td>
- <td width="20%" class="tabledata">117.9</td>
- <td width="30%" class="tabledata">H22A-C22-H22B</td>
- <td width="20%" class="tabledata">107.1</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C9-C10-H10</td>
- <td width="20%" class="tabledata">117.9</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">N1<sup>i</sup>-Ni1-N1-C1</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>48.8 (2)</td>
- <td width="30%" class="tabledata">C6-C7-C8-C9</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>1.2 (6)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N4-Ni1-N1-C1</td>
- <td width="20%" class="tabledata">130.6 (2)</td>
- <td width="30%" class="tabledata">C7-C8-C9-C10</td>
- <td width="20%" class="tabledata">1.0 (6)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N1<sup>i</sup>-Ni1-N1-C5</td>
- <td width="20%" class="tabledata">125.6 (3)</td>
- <td width="30%" class="tabledata">C6-N3-C10-C9</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>1.8 (6)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N4-Ni1-N1-C5</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>55.0 (3)</td>
- <td width="30%" class="tabledata">C8-C9-C10-N3</td>
- <td width="20%" class="tabledata">0.5 (6)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N1-Ni1-N4-C11</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>59.8 (2)</td>
- <td width="30%" class="tabledata">C15-N4-C11-C12</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>0.2 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N4<sup>i</sup>-Ni1-N4-C11</td>
- <td width="20%" class="tabledata">120.8 (3)</td>
- <td width="30%" class="tabledata">Ni1-N4-C11-C12</td>
- <td width="20%" class="tabledata">175.7 (2)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N1-Ni1-N4-C15</td>
- <td width="20%" class="tabledata">116.0 (2)</td>
- <td width="30%" class="tabledata">N4-C11-C12-C13</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>3.4 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N4<sup>i</sup>-Ni1-N4-C15</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>63.4 (2)</td>
- <td width="30%" class="tabledata">N4-C11-C12-N5</td>
- <td width="20%" class="tabledata">179.0 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C5-N1-C1-C2</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>1.2 (5)</td>
- <td width="30%" class="tabledata">C16-N5-C12-C13</td>
- <td width="20%" class="tabledata">25.5 (5)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">Ni1-N1-C1-C2</td>
- <td width="20%" class="tabledata">173.2 (2)</td>
- <td width="30%" class="tabledata">C16-N5-C12-C11</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>157.0 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N1-C1-C2-C3</td>
- <td width="20%" class="tabledata">1.7 (5)</td>
- <td width="30%" class="tabledata">C11-C12-C13-C14</td>
- <td width="20%" class="tabledata">4.5 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N1-C1-C2-N2</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>179.5 (3)</td>
- <td width="30%" class="tabledata">N5-C12-C13-C14</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>178.0 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C6-N2-C2-C3</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>157.8 (3)</td>
- <td width="30%" class="tabledata">C12-C13-C14-C15</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>2.2 (5)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C6-N2-C2-C1</td>
- <td width="20%" class="tabledata">23.3 (6)</td>
- <td width="30%" class="tabledata">C11-N4-C15-C14</td>
- <td width="20%" class="tabledata">2.7 (4)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C1-C2-C3-C4</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>0.9 (5)</td>
- <td width="30%" class="tabledata">Ni1-N4-C15-C14</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>173.3 (2)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N2-C2-C3-C4</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>179.9 (3)</td>
- <td width="30%" class="tabledata">C13-C14-C15-N4</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>1.5 (5)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C2-C3-C4-C5</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>0.2 (5)</td>
- <td width="30%" class="tabledata">C20-N6-C16-N5</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>179.7 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C1-N1-C5-C4</td>
- <td width="20%" class="tabledata">0.0 (5)</td>
- <td width="30%" class="tabledata">C20-N6-C16-C17</td>
- <td width="20%" class="tabledata">2.8 (5)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">Ni1-N1-C5-C4</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>174.4 (2)</td>
- <td width="30%" class="tabledata">C12-N5-C16-N6</td>
- <td width="20%" class="tabledata">7.6 (5)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C3-C4-C5-N1</td>
- <td width="20%" class="tabledata">0.6 (5)</td>
- <td width="30%" class="tabledata">C12-N5-C16-C17</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>174.8 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C10-N3-C6-N2</td>
- <td width="20%" class="tabledata">179.8 (3)</td>
- <td width="30%" class="tabledata">N6-C16-C17-C18</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>1.5 (5)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C10-N3-C6-C7</td>
- <td width="20%" class="tabledata">1.5 (5)</td>
- <td width="30%" class="tabledata">N5-C16-C17-C18</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>179.0 (3)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C2-N2-C6-N3</td>
- <td width="20%" class="tabledata">1.4 (6)</td>
- <td width="30%" class="tabledata">C16-C17-C18-C19</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>0.9 (6)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">C2-N2-C6-C7</td>
- <td width="20%" class="tabledata">179.8 (3)</td>
- <td width="30%" class="tabledata">C17-C18-C19-C20</td>
- <td width="20%" class="tabledata">1.8 (7)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N3-C6-C7-C8</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>0.1 (6)</td>
- <td width="30%" class="tabledata">C16-N6-C20-C19</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>1.9 (6)</td>
- </tr>
- <tr>
- <td width="30%" class="tabledata">N2-C6-C7-C8</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>178.4 (3)</td>
- <td width="30%" class="tabledata">C18-C19-C20-N6</td>
- <td width="20%" class="tabledata"><span style="font-family:Times">?</span>0.4 (7)</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>+3/2.</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">N5-H5B···O5</td>
- <td width="15%" class="tabledata">0.86</td>
- <td width="15%" class="tabledata">2.07</td>
- <td width="15%" class="tabledata">2.928 (5)</td>
- <td width="15%" class="tabledata">174</td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">
- N2-H2···N6<sup>ii</sup></td>
- <td width="15%" class="tabledata">0.86</td>
- <td width="15%" class="tabledata">2.27</td>
- <td width="15%" class="tabledata">3.129 (4)</td>
- <td width="15%" class="tabledata">176</td>
- </tr>
- </table>
- <table style="table-layout:fixed" width="100%" class="noborder">
- <tr>
- <td class="tabledata">Symmetry codes: (ii) <i>x</i>,
- <i>y</i>?1, <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">N5-H5B···O5</td>
- <td width="15%" class="tabledata">0.86</td>
- <td width="15%" class="tabledata">2.07</td>
- <td width="15%" class="tabledata">2.928 (5)</td>
- <td width="15%" class="tabledata">174</td>
- </tr>
- <tr>
- <td width="40%" class="tabledata">
- N2-H2···N6<sup>i</sup></td>
- <td width="15%" class="tabledata">0.86</td>
- <td width="15%" class="tabledata">2.27</td>
- <td width="15%" class="tabledata">3.129 (4)</td>
- <td width="15%" class="tabledata">176</td>
- </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, <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>The authors are grateful toShuren University for financial
- support.</p>
- </div>
- <!-- endacknowledgementsdiv -->
- <div class="references"><a id="references" name="references"/><a class="buttons" title="link to reference list" href="./at2548bdy.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>Biradha, K., Seward, C. M. & Zaworotko, J. (1999). <i>Angew.
- Chem. Int. Ed.</i> <b>1999</b>, 38, 492-495.<br/>
- <br/>
- Bruker (2004). <i>APEX2</i>and <i>SMART</i>. Bruker AXS Inc,
- Madison, Wisconsin, USA.<br/>
- <br/>
- Gudbjartson, H., Biradha, K., Poirier, K. & Zaworotko, M. J.
- (1999). <i>J. Am. Chem. Soc.</i> <b>121</b>, 2599-2600.<br/>
- <br/>
- Moulton, B. & Zaworotko, M. J. (2001). <i>Chem. Rev.</i>
- <b>101</b>, 1629-1658.<br/>
- <br/>
- Sheldrick, G. M. (2004). <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/>
- Su, C. Y., Cai, Y. P., Chen, C. L., Smith, M. D., Kaim, W. &
- Loye, H. C. (2003). <i>J. Am. Chem. Soc.</i> <b>125</b>,
- 8595-8613.<br/>
- <br/>
- Zhou, C. H., Wang, Y. Y., Li, D. S., Zhou, L. J., Liu, P. &
- Shi, Q. Z. (2006). <i>Eur. J. Inorg. Chem.</i> pp. 2437-2446.<br/>
- <br/>
- </p>
- </div>
- <!-- endpublreferencesdiv -->
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