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33<h1 class="suptitle">supplementary materials</h1>
34
35<br/>
36<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">
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39
40<p class="scheme"><img src="./at2548contents.gif" alt="at2548 scheme"/></p>
41
42<div class="bibline">
43<p><i>Acta Cryst.</i> (2008). E<b>64</b>,
44m540����[ <a title="Open URL link" href="http://dx.doi.org/10.1107/S1600536808006569">doi:10.1107/S1600536808006569</a>
45]</p>
46</div>
47
48<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
49disolvate</h3>
50
51<h3><a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&author_name=Wang,%20Z.-M.">
52Z.-M. Wang</a></h3>
53
54<div class="abstract"><a id="abstract" name="abstract"/>
55
56<div class="heading2">Abstract <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
57</div>
58
59<!-- endheading2div -->
60<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
61four-coordinated environment with four pyridine N atoms of the four
62different dipyridylamine ligands. A twofold rotation axis passes
63through 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
64are present in the crystal structure.</p>
65</div>
66
67<!-- endabstractdiv -->
68<div class="contentslist">
69<ul>
70<li class="comment"><a title="Comment" href="#comment">Comment</a></li>
71
72<li class="relatedliterature"><a title="Related literature" href="#relatedliterature">Related literature</a></li>
73
74<li class="experimental"><a title="Experimental" href="#experimental">Experimental</a></li>
75
76<li class="refinement"><a title="Refinement" href="#refinement">Refinement</a></li>
77
78<li class="computingdetails"><a title="Computing details" href="#computingdetails">Computing details</a></li>
79
80<li class="figures"><a title="Figures" href="#figures">Figures</a></li>
81
82<li><a title="(I)" href="#chemicalname1">Tetrakis[3-(2-pyridylamino)pyridine-<span style="font-family:Times">?</span><i>N</i>]nickel(II)
83bis(perchlorate) ethanol disolvate</a>
84
85<ul>
86<li><a title="Crystal data" href="#crystaldata1">Crystal
87data</a></li>
88
89<li><a title="Data collection" href="#datacollection1">Data
90collection</a></li>
91
92<li><a title="Refinement data" href="#refinementdata1">Refinement
93data</a></li>
94
95<li class="specialdetails"><a title="Special details" href="#specialdetails1">Special details</a></li>
96
97<li class="licoords"><a title="Fractional atomic coordinates" href="#fractionalatomiccoordinates1">Fractional atomic
98coordinates</a></li>
99
100<li class="liadps"><a title="Atomic displacement parameters" href="#atomicdisplacement1">Atomic displacement parameters</a></li>
101
102<li class="ligeomlong"><a title="Geometric parameters" href="#geometricparameters1">Geometric parameters</a></li>
103
104<li class="lihbondslong"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
105
106<li class="lihbondsshort"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
107</ul>
108</li>
109
110<li class="acknowledgements"><a title="Acknowledgements" href="#acknowledgements">Acknowledgements</a></li>
111
112<li class="publreferences"><a title="References" href="#publreferences">References</a></li>
113</ul>
114</div>
115
116<!-- endcontentslistdiv -->
117<div class="comment"><a id="comment" name="comment"/>
118
119<div class="heading2">Comment <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
120</div>
121
122<!-- endheading2div -->
123<p>In recent years, the rational design and assembly of
124metal-organic frameworks (MOFs) with well regulated network
125structures have received remarkable attention in order to develop
126new functional materials with potential applications (Moulton &
127Zaworotko, 2001). Nevertheless, it is still a great challenge to
128predict the exact structures and compositions of polymeric
129compounds assembled in a helical motif, although some structures
130with various helices have been reported in MOFs. So far, much of
131the research has been concentrated on the exploitation of angular
132ligands with a molecular angle, such as ligands with a T-shape,
133V-shape <i>etc</i>, in the construction of versatile coordination
134polymer architectures (Gudbjartson <i>et al.</i>, 1999; Su <i>et
135al.</i>, 2003, Zhou <i>et al.</i>, 2006). In this paper, we report
136the synthesis and crystal structure of the title complex with a
137V-shaped ligand,(I).</p>
138
139<p>As shown in Fig. 1, the complex I is located twofold axis
140<i>via</i> the 2,3'-dipyridylamine (<i>L</i>) ligands. That I
141is a neutral, mononuclear molecule with the Ni(II) atom in a square
142coordination geometry with four pyridine nitrogen atoms of the four
143different <i>L</i> ligands. The Ni-N bond lengths range from
1442.013�(2) to 2.019�(2)� (Table1), and the
145N(1)-Ni-N(4) angle is 179.09�(11)�, it can be seen that
146the Ni(II) ions together with the four nitrogen atoms form a
147perfect square geometry, and this ideal quadrangle structure is
148rare in the coordination geometry of Ni(II) atom. Four <i>L</i>
149ligands present monodenate fashion. Two O atoms of the
150uncoordinated ClO<sub>4</sub> anions form the acceptors of
151intermolecular hydrogen bonds and weak interactions, which link the
152discrete units to form a two-dimensional supramolecular structure.
153The ethanol molecule present in I only functioned as an acceptor of
154intramolecular hydrogen bonds between the oxygen atoms of ethonal
155and amino nitrogen atoms of the ligand (Table 2), which stabilize
156the extended structure.</p>
157</div>
158
159<!-- endcommentdiv -->
160<div class="relatedliterature"><a id="relatedliterature" name="relatedliterature"/>
161
162<div class="heading2">Related literature <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
163</div>
164
165<!-- endheading2div -->
166<p>For related literature, see: Moulton & Zaworotko (2001); Su
167<i>et al.</i> (2003); Zhou <i>et al.</i> (2006); Biradha <i>et
168al.</i> (1999); Gudbjartson <i>et al.</i> (1999).</p>
169</div>
170
171<!-- endrelatedliteraturediv -->
172<div class="experimental"><a id="experimental" name="experimental"/>
173
174<div class="heading2">Experimental <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
175</div>
176
177<!-- endheading2div -->
178<p>NiClO<sub>4</sub> (0.027 g, 0.013 mmol), <i>L</i> (0.025 g,
1790.014 mmol) were added in a solvent of methanol, the mixture was
180heated for 6 h under reflux. During the process stirring and influx
181were required. The resultant was then filtered to give a pure
182solution which was infiltrated by diethyl ether freely in a closed
183vessel, Two weeks later some single crystals of the size suitable
184for X-Ray diffraction analysis.</p>
185</div>
186
187<!-- endexperimentaldiv -->
188<div class="refinement"><a id="refinement" name="refinement"/>
189
190<div class="heading2">Refinement <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
191</div>
192
193<!-- endheading2div -->
194<p>The H atoms (pyridine ring) were placed in calculated positions
195[C-H = 0.93 - 0.97 � and N-H = 0.86 �] and refined using
196a riding model, with <i>U</i><sub>iso</sub>(H) =
1971.2<i>U</i><sub>eq</sub>(C,<i>N</i>) or
1981.5<i>U</i><sub>eq</sub>(C<sub>methyl</sub>).</p>
199</div>
200
201<!-- endrefinementdiv -->
202<div class="computingdetails"><a id="computingdetails" name="computingdetails"/>
203
204<div class="heading2">Computing details <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
205</div>
206
207<!-- endheading2div -->
208<p>Data collection: <i>APEX2</i> (Bruker, 2004); cell refinement:
209<i>SAINT</i> (Bruker, 2004); data reduction: <i>SAINT</i> (Bruker,
2102004); program(s) used to solve structure: <i>SHELXS97</i>
211(Sheldrick, 2008); program(s) used to refine structure:
212<i>SHELXL97</i> (Sheldrick, 2008); molecular graphics:
213<i>SHELXTL</i> (Sheldrick, 2008); software used to prepare material
214for publication: <i>SHELXTL</i> (Sheldrick, 2008).</p>
215</div>
216
217<!-- endcomputingdetailsdiv -->
218<div class="schemes"><a href="./at2548scheme1.gif"/></div>
219
220<!-- endschemesdiv -->
221<div class="figures"><a id="figures" name="figures"/>
222
223<div class="heading2">Figures <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
224</div>
225
226<!-- endheading2div -->
227<table style="table-layout:fixed" width="100%" class="nodecs">
228<colgroup span="2">
229<col width="110"/>
230<col/></colgroup>
231
232<tr>
233<td class="nodecs" align="center" width="110"><a href="./at2548fig1.html"><img width="100" src="./at2548fig1thm.gif" alt="[Figure 1]" align="middle"/></a> </td>
234<td class="nodecs" valign="middle">Fig. 1. The asymmetric unit of
235(I), showing 30% probability displacement ellipsoids [symmetrical
236code: (i) -<i>x</i>, <i>y</i>, 1/2 - <i>z</i>]. </td>
237</tr>
238</table>
239</div>
240
241<!-- endfiguresdiv -->
242<div class="datablock1">
243<div class="heading2"><a id="chemicalname1" name="chemicalname1"/>Tetrakis[3-(2-pyridylamino)pyridine-<span style="font-family:Times">?</span><i>N</i>]nickel(II)
244bis(perchlorate) ethanol disolvate <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
245</div>
246
247<!-- endheading2div -->
248<div class="tablewrapcrystaldatalong"><a id="crystaldata1" name="crystaldata1"/><span class="heading3">Crystal data</span>
249<!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
250<table style="table-layout:fixed" width="80%" summary="" class="tabledata">
251<colgroup span="2">
252<col width="50%"/>
253<col width="50%"/></colgroup>
254
255<tr>
256<td width="50%" class="tabledata">
257[Ni(C<sub>10</sub>H<sub>9</sub>N<sub>3</sub>)<sub>4</sub>](ClO<sub>4</sub>)<sub>
2582</sub>�2C<sub>2</sub>H<sub>6</sub>O</td>
259<td width="50%" class="tabledata"><i>F</i><sub>000</sub> =
2602152</td>
261</tr>
262
263<tr>
264<td width="50%" class="tabledata"><i>M</i><i><sub>r</sub></i> =
2651034.55</td>
266<td width="50%" class="tabledata"><i>D</i><sub>x</sub> = 1.416 Mg
267m<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
268</tr>
269
270<tr>
271<td width="50%" class="tabledata">Monoclinic,
272<i>C</i>2/<i>c</i></td>
273<td width="50%" class="tabledata">Mo <i>K</i><span style="font-family:Times">?</span> radiation<br/>
274<span style="font-family:Times">?</span> = 0.71073 �</td>
275</tr>
276
277<tr>
278<td width="50%" class="tabledata">Hall symbol: -C 2yc</td>
279<td width="50%" class="tabledata">Cell parameters from 4315
280reflections</td>
281</tr>
282
283<tr>
284<td width="50%" class="tabledata"><i>a</i> = 27.767 (4) �</td>
285<td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 1.6-25.1�</td>
286</tr>
287
288<tr>
289<td width="50%" class="tabledata"><i>b</i> = 10.7067 (14)
290�</td>
291<td width="50%" class="tabledata">� = 0.58 mm<span style="font-family:Times"><sup>?</sup></span><sup>1</sup></td>
292</tr>
293
294<tr>
295<td width="50%" class="tabledata"><i>c</i> = 18.144 (2) �</td>
296<td width="50%" class="tabledata"><i>T</i> = 298 (2) K</td>
297</tr>
298
299<tr>
300<td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 115.891 (9)�</td>
301<td width="50%" class="tabledata">Block, green</td>
302</tr>
303
304<tr>
305<td width="50%" class="tabledata"><i>V</i> = 4852.6 (11)
306�<sup>3</sup></td>
307<td width="50%" class="tabledata">0.32 � 0.22 � 0.17
308mm</td>
309</tr>
310
311<tr>
312<td width="50%" class="tabledata"><i>Z</i> = 4</td>
313<td width="50%" class="tabledata"/>
314</tr>
315</table>
316
317<!-- endtabledatatable -->
318</div>
319
320<!-- endtablewrapcrystaldatalongdiv -->
321<div class="tablewrapdatacollectionlong"><a id="datacollection1" name="datacollection1"/><span class="heading3">Data
322collection</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
323<table style="table-layout:fixed" width="80%" summary="" class="tabledata">
324<colgroup span="2">
325<col width="50%"/>
326<col width="50%"/></colgroup>
327
328<tr>
329<td width="50%" class="tabledata">Bruker APEXII area-detector<br/>
330diffractometer</td>
331<td width="50%" class="tabledata">4315 independent reflections</td>
332</tr>
333
334<tr>
335<td width="50%" class="tabledata">Radiation source: fine-focus
336sealed tube</td>
337<td width="50%" class="tabledata">2875 reflections with <i>I</i>
338> 2<span style="font-family:Times">?</span>(<i>I</i>)</td>
339</tr>
340
341<tr>
342<td width="50%" class="tabledata">Monochromator: graphite</td>
343<td width="50%" class="tabledata"><i>R</i><sub>int</sub> =
3440.044</td>
345</tr>
346
347<tr>
348<td width="50%" class="tabledata"><i>T</i> = 298(2) K</td>
349<td width="50%" class="tabledata"><span style="font-family:Times">?</span><sub>max</sub> =
35025.1�</td>
351</tr>
352
353<tr>
354<td width="50%" class="tabledata"><span style="font-family:Times">?</span> and <span style="font-family:Times">?</span> scans</td>
355<td width="50%" class="tabledata"><span style="font-family:Times">?</span><sub>min</sub> =
3561.6�</td>
357</tr>
358
359<tr>
360<td width="50%" class="tabledata">Absorption correction:
361multi-scan<br/>
362(SADABS; Sheldrick, 2004)</td>
363<td width="50%" class="tabledata"><i>h</i> = <span style="font-family:Times">?</span>33?33</td>
364</tr>
365
366<tr>
367<td width="50%" class="tabledata"><i>T</i><sub>min</sub> = 0.836,
368<i>T</i><sub>max</sub> = 0.908</td>
369<td width="50%" class="tabledata"><i>k</i> = <span style="font-family:Times">?</span>12?12</td>
370</tr>
371
372<tr>
373<td width="50%" class="tabledata">11042 measured reflections</td>
374<td width="50%" class="tabledata"><i>l</i> = <span style="font-family:Times">?</span>21?21</td>
375</tr>
376</table>
377
378<!-- endtabledatatable -->
379</div>
380
381<!-- endtablewrapdatacollectionlongdiv -->
382<div class="tablewraprefinementdatalong"><a id="refinementdata1" name="refinementdata1"/><span class="heading3">Refinement</span>
383<!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
384<table style="table-layout:fixed" width="80%" summary="" class="tabledata">
385<colgroup span="2">
386<col width="50%"/>
387<col width="50%"/></colgroup>
388
389<tr>
390<td width="50%" class="tabledata">Refinement on
391<i>F</i><sup>2</sup></td>
392<td width="50%" class="tabledata">Secondary atom site location:
393difference Fourier map</td>
394</tr>
395
396<tr>
397<td width="50%" class="tabledata">Least-squares matrix: full</td>
398<td width="50%" class="tabledata">Hydrogen site location: inferred
399from neighbouring sites</td>
400</tr>
401
402<tr>
403<td width="50%" class="tabledata"><i>R</i>[<i>F</i><sup>2</sup>
404> 2<span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>)] =
4050.048</td>
406<td width="50%" class="tabledata">H-atom parameters
407constrained</td>
408</tr>
409
410<tr>
411<td width="50%" class="tabledata"><i>wR</i>(<i>F</i><sup>2</sup>) =
4120.134</td>
413<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>
4142</sup>) + (0.0501<i>P</i>)<sup>2</sup> + 1.1196<i>P</i>]<br/>
415where <i>P</i> = (<i>F</i><sub>o</sub><sup>2</sup> +
4162<i>F</i><sub>c</sub><sup>2</sup>)/3</td>
417</tr>
418
419<tr>
420<td width="50%" class="tabledata"><i>S</i> = 1.08</td>
421<td width="50%" class="tabledata">(?/<span style="font-family:Times">?</span>)<sub>max</sub> = 0.084</td>
422</tr>
423
424<tr>
425<td width="50%" class="tabledata">4315 reflections</td>
426<td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>max</sub> = 0.35 e
427�<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
428</tr>
429
430<tr>
431<td width="50%" class="tabledata">314 parameters</td>
432<td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>min</sub> = <span style="font-family:Times">?</span>0.36 e �<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
433</tr>
434
435<tr>
436<td width="50%" class="tabledata">Primary atom site location:
437structure-invariant direct methods</td>
438<td width="50%" class="tabledata">Extinction correction: none</td>
439</tr>
440</table>
441
442<!-- endtabledatatable -->
443</div>
444
445<!-- endtablewraprefinementdatalongdiv -->
446<div class="tablewrapcrystaldatashort"><a id="crystaldata1" name="crystaldata1"/><span class="heading3">Crystal data</span>
447<!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
448<table style="table-layout:fixed" width="80%" summary="" class="tabledata">
449<colgroup span="2">
450<col width="50%"/>
451<col width="50%"/></colgroup>
452
453<tr>
454<td width="50%" class="tabledata">
455[Ni(C<sub>10</sub>H<sub>9</sub>N<sub>3</sub>)<sub>4</sub>](ClO<sub>4</sub>)<sub>
4562</sub>�2C<sub>2</sub>H<sub>6</sub>O</td>
457<td width="50%" class="tabledata"><i>V</i> = 4852.6 (11)
458�<sup>3</sup></td>
459</tr>
460
461<tr>
462<td width="50%" class="tabledata"><i>M</i><i><sub>r</sub></i> =
4631034.55</td>
464<td width="50%" class="tabledata"><i>Z</i> = 4</td>
465</tr>
466
467<tr>
468<td width="50%" class="tabledata">Monoclinic,
469<i>C</i>2/<i>c</i></td>
470<td width="50%" class="tabledata">Mo <i>K</i><span style="font-family:Times">?</span></td>
471</tr>
472
473<tr>
474<td width="50%" class="tabledata"><i>a</i> = 27.767 (4) �</td>
475<td width="50%" class="tabledata">� = 0.58 mm<span style="font-family:Times"><sup>?</sup></span><sup>1</sup></td>
476</tr>
477
478<tr>
479<td width="50%" class="tabledata"><i>b</i> = 10.7067 (14)
480�</td>
481<td width="50%" class="tabledata"><i>T</i> = 298 (2) K</td>
482</tr>
483
484<tr>
485<td width="50%" class="tabledata"><i>c</i> = 18.144 (2) �</td>
486<td width="50%" class="tabledata">0.32 � 0.22 � 0.17
487mm</td>
488</tr>
489
490<tr>
491<td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 115.891 (9)�</td>
492<td width="50%" class="tabledata"/>
493</tr>
494</table>
495
496<!-- endtabledatatable -->
497</div>
498
499<!-- endtablewrapcrystaldatashortdiv -->
500<div class="tablewrapdatacollectionshort"><a id="datacollection1" name="datacollection1"/><span class="heading3">Data
501collection</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
502<table style="table-layout:fixed" width="80%" summary="" class="tabledata">
503<colgroup span="2">
504<col width="50%"/>
505<col width="50%"/></colgroup>
506
507<tr>
508<td width="50%" class="tabledata">Bruker APEXII area-detector<br/>
509diffractometer</td>
510<td width="50%" class="tabledata">4315 independent reflections</td>
511</tr>
512
513<tr>
514<td width="50%" class="tabledata">Absorption correction:
515multi-scan<br/>
516(SADABS; Sheldrick, 2004)</td>
517<td width="50%" class="tabledata">2875 reflections with <i>I</i>
518> 2<span style="font-family:Times">?</span>(<i>I</i>)</td>
519</tr>
520
521<tr>
522<td width="50%" class="tabledata"><i>T</i><sub>min</sub> = 0.836,
523<i>T</i><sub>max</sub> = 0.908</td>
524<td width="50%" class="tabledata"><i>R</i><sub>int</sub> =
5250.044</td>
526</tr>
527
528<tr>
529<td width="50%" class="tabledata">11042 measured reflections</td>
530<td width="50%" class="tabledata"/>
531</tr>
532</table>
533
534<!-- endtabledatatable -->
535</div>
536
537<!-- endtablewrapdatacollectionshortdiv -->
538<div class="tablewraprefinementdatashort"><a id="refinementdata1" name="refinementdata1"/><span class="heading3">Refinement</span>
539<!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
540<table style="table-layout:fixed" width="80%" summary="" class="tabledata">
541<colgroup span="2">
542<col width="50%"/>
543<col width="50%"/></colgroup>
544
545<tr>
546<td width="50%" class="tabledata"><i>R</i>[<i>F</i><sup>2</sup>
547> 2<span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>)] =
5480.048</td>
549<td width="50%" class="tabledata">314 parameters</td>
550</tr>
551
552<tr>
553<td width="50%" class="tabledata"><i>wR</i>(<i>F</i><sup>2</sup>) =
5540.134</td>
555<td width="50%" class="tabledata">H-atom parameters
556constrained</td>
557</tr>
558
559<tr>
560<td width="50%" class="tabledata"><i>S</i> = 1.08</td>
561<td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>max</sub> = 0.35 e
562�<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
563</tr>
564
565<tr>
566<td width="50%" class="tabledata">4315 reflections</td>
567<td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>min</sub> = <span style="font-family:Times">?</span>0.36 e �<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
568</tr>
569</table>
570
571<!-- endtabledatatable -->
572</div>
573
574<!-- endtablewraprefinementdatashortdiv -->
575<div class="specialdetails"><a id="specialdetails1" name="specialdetails1"/><span class="heading3">Special
576details</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
577<table style="table-layout:fixed" width="100%" class="tabledata">
578<tr>
579<td class="tabledata">
580<p><b>Geometry</b>. All e.s.d.'s (except the e.s.d. in the
581dihedral angle between two l.s. planes) are estimated using the
582full covariance matrix. The cell e.s.d.'s are taken into
583account individually in the estimation of e.s.d.'s in
584distances, angles and torsion angles; correlations between
585e.s.d.'s in cell parameters are only used when they are defined
586by crystal symmetry. An approximate (isotropic) treatment of cell
587e.s.d.'s is used for estimating e.s.d.'s involving l.s.
588planes.</p>
589</td>
590</tr>
591
592<tr>
593<td class="tabledata">
594<p><b>Refinement</b>. Refinement of <i>F</i><sup>2</sup> against
595ALL reflections. The weighted <i>R</i>-factor <i>wR</i> and
596goodness of fit <i>S</i> are based on <i>F</i><sup>2</sup>,
597conventional <i>R</i>-factors <i>R</i> are based on <i>F</i>, with
598<i>F</i> set to zero for negative <i>F</i><sup>2</sup>. The
599threshold expression of <i>F</i><sup>2</sup> > <span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>) is
600used only for calculating <i>R</i>-factors(gt) <i>etc</i>. and is
601not relevant to the choice of reflections for refinement.
602<i>R</i>-factors based on <i>F</i><sup>2</sup> are statistically
603about twice as large as those based on <i>F</i>, and <i>R</i>-
604factors based on ALL data will be even larger.</p>
605</td>
606</tr>
607</table>
608</div>
609
610<!-- endspecialdetailsdiv -->
611<div class="tablewrapcoords"><a id="fractionalatomiccoordinates1" name="fractionalatomiccoordinates1"/> <span class="heading3">Fractional atomic coordinates and isotropic or
612equivalent isotropic displacement parameters
613(�<sup>2</sup>)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span>
614<!-- endtoplinkspan -->
615<table style="table-layout:fixed" width="100%" summary="" class="tabledata">
616<tr>
617<td class="tabledata"/>
618<td class="tabledata"><i>x</i></td>
619<td class="tabledata"><i>y</i></td>
620<td class="tabledata"><i>z</i></td>
621<td class="tabledata">
622<i>U</i><sub>iso</sub>*/<i>U</i><sub>eq</sub></td>
623<td class="tabledata"/>
624</tr>
625
626<tr>
627<td class="tabledata">Ni1</td>
628<td class="tabledata">0.5000</td>
629<td class="tabledata">0.23720 (5)</td>
630<td class="tabledata">0.7500</td>
631<td class="tabledata">0.0397 (2)</td>
632<td class="tabledata"/>
633</tr>
634
635<tr>
636<td class="tabledata">N1</td>
637<td class="tabledata">0.54118 (10)</td>
638<td class="tabledata">0.1032 (2)</td>
639<td class="tabledata">0.72421 (16)</td>
640<td class="tabledata">0.0455 (6)</td>
641<td class="tabledata"/>
642</tr>
643
644<tr>
645<td class="tabledata">N2</td>
646<td class="tabledata">0.60983 (11)</td>
647<td class="tabledata"><span style="font-family:Times">?</span>0.1938 (3)</td>
648<td class="tabledata">0.80972 (17)</td>
649<td class="tabledata">0.0586 (8)</td>
650<td class="tabledata"/>
651</tr>
652
653<tr>
654<td class="tabledata">H2</td>
655<td class="tabledata">0.6337</td>
656<td class="tabledata"><span style="font-family:Times">?</span>0.2349</td>
657<td class="tabledata">0.8016</td>
658<td class="tabledata">0.070*</td>
659<td class="tabledata"/>
660</tr>
661
662<tr>
663<td class="tabledata">N3</td>
664<td class="tabledata">0.56191 (11)</td>
665<td class="tabledata"><span style="font-family:Times">?</span>0.1786 (3)</td>
666<td class="tabledata">0.88745 (18)</td>
667<td class="tabledata">0.0577 (7)</td>
668<td class="tabledata"/>
669</tr>
670
671<tr>
672<td class="tabledata">N4</td>
673<td class="tabledata">0.54239 (10)</td>
674<td class="tabledata">0.3700 (2)</td>
675<td class="tabledata">0.72509 (16)</td>
676<td class="tabledata">0.0438 (6)</td>
677<td class="tabledata"/>
678</tr>
679
680<tr>
681<td class="tabledata">N5</td>
682<td class="tabledata">0.68140 (10)</td>
683<td class="tabledata">0.4606 (3)</td>
684<td class="tabledata">0.79766 (17)</td>
685<td class="tabledata">0.0550 (7)</td>
686<td class="tabledata"/>
687</tr>
688
689<tr>
690<td class="tabledata">H5B</td>
691<td class="tabledata">0.6945</td>
692<td class="tabledata">0.3923</td>
693<td class="tabledata">0.8237</td>
694<td class="tabledata">0.066*</td>
695<td class="tabledata"/>
696</tr>
697
698<tr>
699<td class="tabledata">N6</td>
700<td class="tabledata">0.69860 (11)</td>
701<td class="tabledata">0.6684 (3)</td>
702<td class="tabledata">0.77848 (18)</td>
703<td class="tabledata">0.0574 (7)</td>
704<td class="tabledata"/>
705</tr>
706
707<tr>
708<td class="tabledata">C1</td>
709<td class="tabledata">0.56303 (12)</td>
710<td class="tabledata">0.0085 (3)</td>
711<td class="tabledata">0.77601 (19)</td>
712<td class="tabledata">0.0456 (8)</td>
713<td class="tabledata"/>
714</tr>
715
716<tr>
717<td class="tabledata">H1</td>
718<td class="tabledata">0.5621</td>
719<td class="tabledata">0.0104</td>
720<td class="tabledata">0.8267</td>
721<td class="tabledata">0.055*</td>
722<td class="tabledata"/>
723</tr>
724
725<tr>
726<td class="tabledata">C2</td>
727<td class="tabledata">0.58706 (13)</td>
728<td class="tabledata"><span style="font-family:Times">?</span>0.0930 (3)</td>
729<td class="tabledata">0.7574 (2)</td>
730<td class="tabledata">0.0474 (8)</td>
731<td class="tabledata"/>
732</tr>
733
734<tr>
735<td class="tabledata">C3</td>
736<td class="tabledata">0.58891 (14)</td>
737<td class="tabledata"><span style="font-family:Times">?</span>0.0912 (3)</td>
738<td class="tabledata">0.6822 (2)</td>
739<td class="tabledata">0.0547 (9)</td>
740<td class="tabledata"/>
741</tr>
742
743<tr>
744<td class="tabledata">H3</td>
745<td class="tabledata">0.6051</td>
746<td class="tabledata"><span style="font-family:Times">?</span>0.1566</td>
747<td class="tabledata">0.6677</td>
748<td class="tabledata">0.066*</td>
749<td class="tabledata"/>
750</tr>
751
752<tr>
753<td class="tabledata">C4</td>
754<td class="tabledata">0.56711 (14)</td>
755<td class="tabledata">0.0061 (3)</td>
756<td class="tabledata">0.6297 (2)</td>
757<td class="tabledata">0.0565 (9)</td>
758<td class="tabledata"/>
759</tr>
760
761<tr>
762<td class="tabledata">H4</td>
763<td class="tabledata">0.5684</td>
764<td class="tabledata">0.0073</td>
765<td class="tabledata">0.5794</td>
766<td class="tabledata">0.068*</td>
767<td class="tabledata"/>
768</tr>
769
770<tr>
771<td class="tabledata">C5</td>
772<td class="tabledata">0.54302 (13)</td>
773<td class="tabledata">0.1029 (3)</td>
774<td class="tabledata">0.6514 (2)</td>
775<td class="tabledata">0.0515 (8)</td>
776<td class="tabledata"/>
777</tr>
778
779<tr>
780<td class="tabledata">H5</td>
781<td class="tabledata">0.5279</td>
782<td class="tabledata">0.1687</td>
783<td class="tabledata">0.6152</td>
784<td class="tabledata">0.062*</td>
785<td class="tabledata"/>
786</tr>
787
788<tr>
789<td class="tabledata">C6</td>
790<td class="tabledata">0.59913 (15)</td>
791<td class="tabledata"><span style="font-family:Times">?</span>0.2364 (3)</td>
792<td class="tabledata">0.8729 (2)</td>
793<td class="tabledata">0.0544 (9)</td>
794<td class="tabledata"/>
795</tr>
796
797<tr>
798<td class="tabledata">C7</td>
799<td class="tabledata">0.62701 (16)</td>
800<td class="tabledata"><span style="font-family:Times">?</span>0.3403 (4)</td>
801<td class="tabledata">0.9173 (2)</td>
802<td class="tabledata">0.0682 (11)</td>
803<td class="tabledata"/>
804</tr>
805
806<tr>
807<td class="tabledata">H7</td>
808<td class="tabledata">0.6529</td>
809<td class="tabledata"><span style="font-family:Times">?</span>0.3791</td>
810<td class="tabledata">0.9058</td>
811<td class="tabledata">0.082*</td>
812<td class="tabledata"/>
813</tr>
814
815<tr>
816<td class="tabledata">C8</td>
817<td class="tabledata">0.61504 (17)</td>
818<td class="tabledata"><span style="font-family:Times">?</span>0.3838 (4)</td>
819<td class="tabledata">0.9787 (2)</td>
820<td class="tabledata">0.0757 (11)</td>
821<td class="tabledata"/>
822</tr>
823
824<tr>
825<td class="tabledata">H8</td>
826<td class="tabledata">0.6324</td>
827<td class="tabledata"><span style="font-family:Times">?</span>0.4540</td>
828<td class="tabledata">1.0089</td>
829<td class="tabledata">0.091*</td>
830<td class="tabledata"/>
831</tr>
832
833<tr>
834<td class="tabledata">C9</td>
835<td class="tabledata">0.57742 (17)</td>
836<td class="tabledata"><span style="font-family:Times">?</span>0.3231 (4)</td>
837<td class="tabledata">0.9951 (2)</td>
838<td class="tabledata">0.0720 (11)</td>
839<td class="tabledata"/>
840</tr>
841
842<tr>
843<td class="tabledata">H9</td>
844<td class="tabledata">0.5692</td>
845<td class="tabledata"><span style="font-family:Times">?</span>0.3502</td>
846<td class="tabledata">1.0369</td>
847<td class="tabledata">0.086*</td>
848<td class="tabledata"/>
849</tr>
850
851<tr>
852<td class="tabledata">C10</td>
853<td class="tabledata">0.55247 (15)</td>
854<td class="tabledata"><span style="font-family:Times">?</span>0.2224 (4)</td>
855<td class="tabledata">0.9489 (2)</td>
856<td class="tabledata">0.0643 (10)</td>
857<td class="tabledata"/>
858</tr>
859
860<tr>
861<td class="tabledata">H10</td>
862<td class="tabledata">0.5272</td>
863<td class="tabledata"><span style="font-family:Times">?</span>0.1812</td>
864<td class="tabledata">0.9606</td>
865<td class="tabledata">0.077*</td>
866<td class="tabledata"/>
867</tr>
868
869<tr>
870<td class="tabledata">C11</td>
871<td class="tabledata">0.59564 (12)</td>
872<td class="tabledata">0.3773 (3)</td>
873<td class="tabledata">0.76688 (19)</td>
874<td class="tabledata">0.0437 (7)</td>
875<td class="tabledata"/>
876</tr>
877
878<tr>
879<td class="tabledata">H11</td>
880<td class="tabledata">0.6127</td>
881<td class="tabledata">0.3229</td>
882<td class="tabledata">0.8106</td>
883<td class="tabledata">0.052*</td>
884<td class="tabledata"/>
885</tr>
886
887<tr>
888<td class="tabledata">C12</td>
889<td class="tabledata">0.62665 (12)</td>
890<td class="tabledata">0.4614 (3)</td>
891<td class="tabledata">0.74861 (19)</td>
892<td class="tabledata">0.0426 (7)</td>
893<td class="tabledata"/>
894</tr>
895
896<tr>
897<td class="tabledata">C13</td>
898<td class="tabledata">0.60115 (12)</td>
899<td class="tabledata">0.5367 (3)</td>
900<td class="tabledata">0.6812 (2)</td>
901<td class="tabledata">0.0477 (8)</td>
902<td class="tabledata"/>
903</tr>
904
905<tr>
906<td class="tabledata">H13</td>
907<td class="tabledata">0.6208</td>
908<td class="tabledata">0.5904</td>
909<td class="tabledata">0.6645</td>
910<td class="tabledata">0.057*</td>
911<td class="tabledata"/>
912</tr>
913
914<tr>
915<td class="tabledata">C14</td>
916<td class="tabledata">0.54629 (13)</td>
917<td class="tabledata">0.5316 (3)</td>
918<td class="tabledata">0.6387 (2)</td>
919<td class="tabledata">0.0525 (8)</td>
920<td class="tabledata"/>
921</tr>
922
923<tr>
924<td class="tabledata">H14</td>
925<td class="tabledata">0.5285</td>
926<td class="tabledata">0.5841</td>
927<td class="tabledata">0.5942</td>
928<td class="tabledata">0.063*</td>
929<td class="tabledata"/>
930</tr>
931
932<tr>
933<td class="tabledata">C15</td>
934<td class="tabledata">0.51777 (13)</td>
935<td class="tabledata">0.4489 (3)</td>
936<td class="tabledata">0.6622 (2)</td>
937<td class="tabledata">0.0515 (8)</td>
938<td class="tabledata"/>
939</tr>
940
941<tr>
942<td class="tabledata">H15</td>
943<td class="tabledata">0.4806</td>
944<td class="tabledata">0.4475</td>
945<td class="tabledata">0.6339</td>
946<td class="tabledata">0.062*</td>
947<td class="tabledata"/>
948</tr>
949
950<tr>
951<td class="tabledata">C16</td>
952<td class="tabledata">0.71742 (12)</td>
953<td class="tabledata">0.5563 (3)</td>
954<td class="tabledata">0.8097 (2)</td>
955<td class="tabledata">0.0480 (8)</td>
956<td class="tabledata"/>
957</tr>
958
959<tr>
960<td class="tabledata">C17</td>
961<td class="tabledata">0.77153 (13)</td>
962<td class="tabledata">0.5330 (4)</td>
963<td class="tabledata">0.8563 (2)</td>
964<td class="tabledata">0.0653 (10)</td>
965<td class="tabledata"/>
966</tr>
967
968<tr>
969<td class="tabledata">H17</td>
970<td class="tabledata">0.7835</td>
971<td class="tabledata">0.4542</td>
972<td class="tabledata">0.8784</td>
973<td class="tabledata">0.078*</td>
974<td class="tabledata"/>
975</tr>
976
977<tr>
978<td class="tabledata">C18</td>
979<td class="tabledata">0.80698 (16)</td>
980<td class="tabledata">0.6289 (5)</td>
981<td class="tabledata">0.8690 (3)</td>
982<td class="tabledata">0.0827 (13)</td>
983<td class="tabledata"/>
984</tr>
985
986<tr>
987<td class="tabledata">H18</td>
988<td class="tabledata">0.8434</td>
989<td class="tabledata">0.6163</td>
990<td class="tabledata">0.9007</td>
991<td class="tabledata">0.099*</td>
992<td class="tabledata"/>
993</tr>
994
995<tr>
996<td class="tabledata">C19</td>
997<td class="tabledata">0.78839 (18)</td>
998<td class="tabledata">0.7437 (4)</td>
999<td class="tabledata">0.8349 (3)</td>
1000<td class="tabledata">0.0815 (13)</td>
1001<td class="tabledata"/>
1002</tr>
1003
1004<tr>
1005<td class="tabledata">H19</td>
1006<td class="tabledata">0.8118</td>
1007<td class="tabledata">0.8094</td>
1008<td class="tabledata">0.8415</td>
1009<td class="tabledata">0.098*</td>
1010<td class="tabledata"/>
1011</tr>
1012
1013<tr>
1014<td class="tabledata">C20</td>
1015<td class="tabledata">0.73503 (16)</td>
1016<td class="tabledata">0.7584 (4)</td>
1017<td class="tabledata">0.7913 (3)</td>
1018<td class="tabledata">0.0701 (11)</td>
1019<td class="tabledata"/>
1020</tr>
1021
1022<tr>
1023<td class="tabledata">H20</td>
1024<td class="tabledata">0.7226</td>
1025<td class="tabledata">0.8366</td>
1026<td class="tabledata">0.7686</td>
1027<td class="tabledata">0.084*</td>
1028<td class="tabledata"/>
1029</tr>
1030
1031<tr>
1032<td class="tabledata">Cl1</td>
1033<td class="tabledata">0.39899 (4)</td>
1034<td class="tabledata">0.22782 (8)</td>
1035<td class="tabledata">0.51603 (5)</td>
1036<td class="tabledata">0.0580 (3)</td>
1037<td class="tabledata"/>
1038</tr>
1039
1040<tr>
1041<td class="tabledata">O1</td>
1042<td class="tabledata">0.42456 (13)</td>
1043<td class="tabledata">0.2385 (3)</td>
1044<td class="tabledata">0.60132 (16)</td>
1045<td class="tabledata">0.0903 (10)</td>
1046<td class="tabledata"/>
1047</tr>
1048
1049<tr>
1050<td class="tabledata">O2</td>
1051<td class="tabledata">0.43498 (15)</td>
1052<td class="tabledata">0.2706 (3)</td>
1053<td class="tabledata">0.4854 (2)</td>
1054<td class="tabledata">0.1180 (13)</td>
1055<td class="tabledata"/>
1056</tr>
1057
1058<tr>
1059<td class="tabledata">O3</td>
1060<td class="tabledata">0.38628 (16)</td>
1061<td class="tabledata">0.1017 (3)</td>
1062<td class="tabledata">0.4956 (2)</td>
1063<td class="tabledata">0.1268 (14)</td>
1064<td class="tabledata"/>
1065</tr>
1066
1067<tr>
1068<td class="tabledata">O4</td>
1069<td class="tabledata">0.35263 (17)</td>
1070<td class="tabledata">0.2973 (5)</td>
1071<td class="tabledata">0.4863 (4)</td>
1072<td class="tabledata">0.196 (2)</td>
1073<td class="tabledata"/>
1074</tr>
1075
1076<tr>
1077<td class="tabledata">O5</td>
1078<td class="tabledata">0.7269 (3)</td>
1079<td class="tabledata">0.2376 (3)</td>
1080<td class="tabledata">0.8974 (3)</td>
1081<td class="tabledata">0.166 (2)</td>
1082<td class="tabledata"/>
1083</tr>
1084
1085<tr>
1086<td class="tabledata">H5A</td>
1087<td class="tabledata">0.7075</td>
1088<td class="tabledata">0.2571</td>
1089<td class="tabledata">0.9190</td>
1090<td class="tabledata">0.249*</td>
1091<td class="tabledata"/>
1092</tr>
1093
1094<tr>
1095<td class="tabledata">C21</td>
1096<td class="tabledata">0.7270 (3)</td>
1097<td class="tabledata">0.0252 (6)</td>
1098<td class="tabledata">0.9344 (4)</td>
1099<td class="tabledata">0.143 (2)</td>
1100<td class="tabledata"/>
1101</tr>
1102
1103<tr>
1104<td class="tabledata">H21A</td>
1105<td class="tabledata">0.7532</td>
1106<td class="tabledata">0.0553</td>
1107<td class="tabledata">0.9863</td>
1108<td class="tabledata">0.215*</td>
1109<td class="tabledata"/>
1110</tr>
1111
1112<tr>
1113<td class="tabledata">H21B</td>
1114<td class="tabledata">0.7396</td>
1115<td class="tabledata"><span style="font-family:Times">?</span>0.0506</td>
1116<td class="tabledata">0.9206</td>
1117<td class="tabledata">0.215*</td>
1118<td class="tabledata"/>
1119</tr>
1120
1121<tr>
1122<td class="tabledata">H21C</td>
1123<td class="tabledata">0.6940</td>
1124<td class="tabledata">0.0094</td>
1125<td class="tabledata">0.9378</td>
1126<td class="tabledata">0.215*</td>
1127<td class="tabledata"/>
1128</tr>
1129
1130<tr>
1131<td class="tabledata">C22</td>
1132<td class="tabledata">0.7186 (3)</td>
1133<td class="tabledata">0.1150 (6)</td>
1134<td class="tabledata">0.8741 (4)</td>
1135<td class="tabledata">0.151 (3)</td>
1136<td class="tabledata"/>
1137</tr>
1138
1139<tr>
1140<td class="tabledata">H22A</td>
1141<td class="tabledata">0.7416</td>
1142<td class="tabledata">0.0948</td>
1143<td class="tabledata">0.8482</td>
1144<td class="tabledata">0.181*</td>
1145<td class="tabledata"/>
1146</tr>
1147
1148<tr>
1149<td class="tabledata">H22B</td>
1150<td class="tabledata">0.6819</td>
1151<td class="tabledata">0.1068</td>
1152<td class="tabledata">0.8327</td>
1153<td class="tabledata">0.181*</td>
1154<td class="tabledata"/>
1155</tr>
1156</table>
1157</div>
1158
1159<!-- endtablewrapcoordsdiv -->
1160<div class="tablewrapadps"><a id="atomicdisplacement1" name="atomicdisplacement1"/> <span class="heading3">Atomic
1161displacement parameters (�<sup>2</sup>)</span>
1162<!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
1163<table style="table-layout:fixed" width="100%" summary="" class="tabledata">
1164<tr>
1165<td class="tabledata"/>
1166<td class="tabledata"><i>U</i><sup>11</sup></td>
1167<td class="tabledata"><i>U</i><sup>22</sup></td>
1168<td class="tabledata"><i>U</i><sup>33</sup></td>
1169<td class="tabledata"><i>U</i><sup>12</sup></td>
1170<td class="tabledata"><i>U</i><sup>13</sup></td>
1171<td class="tabledata"><i>U</i><sup>23</sup></td>
1172</tr>
1173
1174<tr>
1175<td class="tabledata">Ni1</td>
1176<td class="tabledata">0.0470 (3)</td>
1177<td class="tabledata">0.0271 (3)</td>
1178<td class="tabledata">0.0562 (4)</td>
1179<td class="tabledata">0.000</td>
1180<td class="tabledata">0.0329 (3)</td>
1181<td class="tabledata">0.000</td>
1182</tr>
1183
1184<tr>
1185<td class="tabledata">N1</td>
1186<td class="tabledata">0.0539 (16)</td>
1187<td class="tabledata">0.0367 (15)</td>
1188<td class="tabledata">0.0564 (16)</td>
1189<td class="tabledata">0.0018 (12)</td>
1190<td class="tabledata">0.0340 (14)</td>
1191<td class="tabledata">0.0022 (13)</td>
1192</tr>
1193
1194<tr>
1195<td class="tabledata">N2</td>
1196<td class="tabledata">0.070 (2)</td>
1197<td class="tabledata">0.0493 (17)</td>
1198<td class="tabledata">0.0644 (19)</td>
1199<td class="tabledata">0.0226 (15)</td>
1200<td class="tabledata">0.0365 (17)</td>
1201<td class="tabledata">0.0081 (15)</td>
1202</tr>
1203
1204<tr>
1205<td class="tabledata">N3</td>
1206<td class="tabledata">0.0660 (19)</td>
1207<td class="tabledata">0.0489 (18)</td>
1208<td class="tabledata">0.0645 (19)</td>
1209<td class="tabledata">0.0046 (14)</td>
1210<td class="tabledata">0.0344 (17)</td>
1211<td class="tabledata">0.0068 (15)</td>
1212</tr>
1213
1214<tr>
1215<td class="tabledata">N4</td>
1216<td class="tabledata">0.0470 (16)</td>
1217<td class="tabledata">0.0328 (14)</td>
1218<td class="tabledata">0.0556 (16)</td>
1219<td class="tabledata">0.0043 (12)</td>
1220<td class="tabledata">0.0261 (14)</td>
1221<td class="tabledata">0.0038 (13)</td>
1222</tr>
1223
1224<tr>
1225<td class="tabledata">N5</td>
1226<td class="tabledata">0.0428 (16)</td>
1227<td class="tabledata">0.0420 (16)</td>
1228<td class="tabledata">0.071 (2)</td>
1229<td class="tabledata">0.0045 (12)</td>
1230<td class="tabledata">0.0166 (15)</td>
1231<td class="tabledata">0.0154 (14)</td>
1232</tr>
1233
1234<tr>
1235<td class="tabledata">N6</td>
1236<td class="tabledata">0.0506 (17)</td>
1237<td class="tabledata">0.0438 (18)</td>
1238<td class="tabledata">0.073 (2)</td>
1239<td class="tabledata"><span style="font-family:Times">?</span>0.0016 (14)</td>
1240<td class="tabledata">0.0221 (16)</td>
1241<td class="tabledata">0.0044 (15)</td>
1242</tr>
1243
1244<tr>
1245<td class="tabledata">C1</td>
1246<td class="tabledata">0.057 (2)</td>
1247<td class="tabledata">0.0342 (17)</td>
1248<td class="tabledata">0.0531 (19)</td>
1249<td class="tabledata">0.0017 (15)</td>
1250<td class="tabledata">0.0311 (17)</td>
1251<td class="tabledata">0.0019 (16)</td>
1252</tr>
1253
1254<tr>
1255<td class="tabledata">C2</td>
1256<td class="tabledata">0.0508 (19)</td>
1257<td class="tabledata">0.0390 (18)</td>
1258<td class="tabledata">0.058 (2)</td>
1259<td class="tabledata">0.0035 (15)</td>
1260<td class="tabledata">0.0285 (17)</td>
1261<td class="tabledata"><span style="font-family:Times">?</span>0.0007 (16)</td>
1262</tr>
1263
1264<tr>
1265<td class="tabledata">C3</td>
1266<td class="tabledata">0.065 (2)</td>
1267<td class="tabledata">0.046 (2)</td>
1268<td class="tabledata">0.064 (2)</td>
1269<td class="tabledata">0.0063 (17)</td>
1270<td class="tabledata">0.0384 (19)</td>
1271<td class="tabledata"><span style="font-family:Times">?</span>0.0056 (18)</td>
1272</tr>
1273
1274<tr>
1275<td class="tabledata">C4</td>
1276<td class="tabledata">0.072 (2)</td>
1277<td class="tabledata">0.052 (2)</td>
1278<td class="tabledata">0.059 (2)</td>
1279<td class="tabledata">0.0061 (18)</td>
1280<td class="tabledata">0.041 (2)</td>
1281<td class="tabledata">0.0009 (18)</td>
1282</tr>
1283
1284<tr>
1285<td class="tabledata">C5</td>
1286<td class="tabledata">0.063 (2)</td>
1287<td class="tabledata">0.046 (2)</td>
1288<td class="tabledata">0.058 (2)</td>
1289<td class="tabledata">0.0033 (16)</td>
1290<td class="tabledata">0.0376 (18)</td>
1291<td class="tabledata">0.0063 (17)</td>
1292</tr>
1293
1294<tr>
1295<td class="tabledata">C6</td>
1296<td class="tabledata">0.061 (2)</td>
1297<td class="tabledata">0.044 (2)</td>
1298<td class="tabledata">0.054 (2)</td>
1299<td class="tabledata">0.0017 (17)</td>
1300<td class="tabledata">0.0212 (18)</td>
1301<td class="tabledata"><span style="font-family:Times">?</span>0.0013 (17)</td>
1302</tr>
1303
1304<tr>
1305<td class="tabledata">C7</td>
1306<td class="tabledata">0.079 (3)</td>
1307<td class="tabledata">0.054 (2)</td>
1308<td class="tabledata">0.068 (3)</td>
1309<td class="tabledata">0.017 (2)</td>
1310<td class="tabledata">0.029 (2)</td>
1311<td class="tabledata">0.011 (2)</td>
1312</tr>
1313
1314<tr>
1315<td class="tabledata">C8</td>
1316<td class="tabledata">0.086 (3)</td>
1317<td class="tabledata">0.056 (3)</td>
1318<td class="tabledata">0.065 (3)</td>
1319<td class="tabledata">0.003 (2)</td>
1320<td class="tabledata">0.014 (2)</td>
1321<td class="tabledata">0.012 (2)</td>
1322</tr>
1323
1324<tr>
1325<td class="tabledata">C9</td>
1326<td class="tabledata">0.075 (3)</td>
1327<td class="tabledata">0.075 (3)</td>
1328<td class="tabledata">0.059 (2)</td>
1329<td class="tabledata"><span style="font-family:Times">?</span>0.012 (2)</td>
1330<td class="tabledata">0.023 (2)</td>
1331<td class="tabledata">0.014 (2)</td>
1332</tr>
1333
1334<tr>
1335<td class="tabledata">C10</td>
1336<td class="tabledata">0.061 (2)</td>
1337<td class="tabledata">0.069 (3)</td>
1338<td class="tabledata">0.065 (2)</td>
1339<td class="tabledata"><span style="font-family:Times">?</span>0.0037 (19)</td>
1340<td class="tabledata">0.029 (2)</td>
1341<td class="tabledata">0.006 (2)</td>
1342</tr>
1343
1344<tr>
1345<td class="tabledata">C11</td>
1346<td class="tabledata">0.045 (2)</td>
1347<td class="tabledata">0.0372 (18)</td>
1348<td class="tabledata">0.0494 (19)</td>
1349<td class="tabledata">0.0069 (14)</td>
1350<td class="tabledata">0.0213 (16)</td>
1351<td class="tabledata">0.0081 (15)</td>
1352</tr>
1353
1354<tr>
1355<td class="tabledata">C12</td>
1356<td class="tabledata">0.0455 (18)</td>
1357<td class="tabledata">0.0325 (16)</td>
1358<td class="tabledata">0.0498 (18)</td>
1359<td class="tabledata">0.0019 (13)</td>
1360<td class="tabledata">0.0208 (16)</td>
1361<td class="tabledata">0.0001 (14)</td>
1362</tr>
1363
1364<tr>
1365<td class="tabledata">C13</td>
1366<td class="tabledata">0.051 (2)</td>
1367<td class="tabledata">0.0383 (18)</td>
1368<td class="tabledata">0.054 (2)</td>
1369<td class="tabledata"><span style="font-family:Times">?</span>0.0073 (15)</td>
1370<td class="tabledata">0.0230 (17)</td>
1371<td class="tabledata">0.0052 (16)</td>
1372</tr>
1373
1374<tr>
1375<td class="tabledata">C14</td>
1376<td class="tabledata">0.048 (2)</td>
1377<td class="tabledata">0.0414 (19)</td>
1378<td class="tabledata">0.057 (2)</td>
1379<td class="tabledata"><span style="font-family:Times">?</span>0.0002 (15)</td>
1380<td class="tabledata">0.0123 (17)</td>
1381<td class="tabledata">0.0124 (16)</td>
1382</tr>
1383
1384<tr>
1385<td class="tabledata">C15</td>
1386<td class="tabledata">0.0446 (19)</td>
1387<td class="tabledata">0.0412 (19)</td>
1388<td class="tabledata">0.063 (2)</td>
1389<td class="tabledata"><span style="font-family:Times">?</span>0.0004 (15)</td>
1390<td class="tabledata">0.0184 (17)</td>
1391<td class="tabledata">0.0032 (17)</td>
1392</tr>
1393
1394<tr>
1395<td class="tabledata">C16</td>
1396<td class="tabledata">0.0405 (18)</td>
1397<td class="tabledata">0.047 (2)</td>
1398<td class="tabledata">0.056 (2)</td>
1399<td class="tabledata"><span style="font-family:Times">?</span>0.0021 (15)</td>
1400<td class="tabledata">0.0204 (16)</td>
1401<td class="tabledata"><span style="font-family:Times">?</span>0.0038 (16)</td>
1402</tr>
1403
1404<tr>
1405<td class="tabledata">C17</td>
1406<td class="tabledata">0.043 (2)</td>
1407<td class="tabledata">0.061 (2)</td>
1408<td class="tabledata">0.079 (3)</td>
1409<td class="tabledata">0.0068 (17)</td>
1410<td class="tabledata">0.0141 (19)</td>
1411<td class="tabledata">0.003 (2)</td>
1412</tr>
1413
1414<tr>
1415<td class="tabledata">C18</td>
1416<td class="tabledata">0.043 (2)</td>
1417<td class="tabledata">0.095 (4)</td>
1418<td class="tabledata">0.101 (3)</td>
1419<td class="tabledata"><span style="font-family:Times">?</span>0.008 (2)</td>
1420<td class="tabledata">0.024 (2)</td>
1421<td class="tabledata"><span style="font-family:Times">?</span>0.006 (3)</td>
1422</tr>
1423
1424<tr>
1425<td class="tabledata">C19</td>
1426<td class="tabledata">0.064 (3)</td>
1427<td class="tabledata">0.077 (3)</td>
1428<td class="tabledata">0.096 (3)</td>
1429<td class="tabledata"><span style="font-family:Times">?</span>0.026 (2)</td>
1430<td class="tabledata">0.029 (3)</td>
1431<td class="tabledata"><span style="font-family:Times">?</span>0.005 (3)</td>
1432</tr>
1433
1434<tr>
1435<td class="tabledata">C20</td>
1436<td class="tabledata">0.067 (3)</td>
1437<td class="tabledata">0.054 (2)</td>
1438<td class="tabledata">0.078 (3)</td>
1439<td class="tabledata"><span style="font-family:Times">?</span>0.0135 (19)</td>
1440<td class="tabledata">0.022 (2)</td>
1441<td class="tabledata">0.006 (2)</td>
1442</tr>
1443
1444<tr>
1445<td class="tabledata">Cl1</td>
1446<td class="tabledata">0.0655 (6)</td>
1447<td class="tabledata">0.0541 (6)</td>
1448<td class="tabledata">0.0529 (5)</td>
1449<td class="tabledata"><span style="font-family:Times">?</span>0.0062 (4)</td>
1450<td class="tabledata">0.0243 (5)</td>
1451<td class="tabledata"><span style="font-family:Times">?</span>0.0040 (4)</td>
1452</tr>
1453
1454<tr>
1455<td class="tabledata">O1</td>
1456<td class="tabledata">0.104 (2)</td>
1457<td class="tabledata">0.120 (3)</td>
1458<td class="tabledata">0.0521 (16)</td>
1459<td class="tabledata"><span style="font-family:Times">?</span>0.0282 (18)</td>
1460<td class="tabledata">0.0392 (17)</td>
1461<td class="tabledata"><span style="font-family:Times">?</span>0.0173 (15)</td>
1462</tr>
1463
1464<tr>
1465<td class="tabledata">O2</td>
1466<td class="tabledata">0.150 (3)</td>
1467<td class="tabledata">0.146 (3)</td>
1468<td class="tabledata">0.084 (2)</td>
1469<td class="tabledata"><span style="font-family:Times">?</span>0.053 (2)</td>
1470<td class="tabledata">0.076 (2)</td>
1471<td class="tabledata">0.000 (2)</td>
1472</tr>
1473
1474<tr>
1475<td class="tabledata">O3</td>
1476<td class="tabledata">0.183 (4)</td>
1477<td class="tabledata">0.082 (2)</td>
1478<td class="tabledata">0.152 (3)</td>
1479<td class="tabledata"><span style="font-family:Times">?</span>0.060 (2)</td>
1480<td class="tabledata">0.106 (3)</td>
1481<td class="tabledata"><span style="font-family:Times">?</span>0.062 (2)</td>
1482</tr>
1483
1484<tr>
1485<td class="tabledata">O4</td>
1486<td class="tabledata">0.095 (3)</td>
1487<td class="tabledata">0.162 (4)</td>
1488<td class="tabledata">0.274 (6)</td>
1489<td class="tabledata">0.057 (3)</td>
1490<td class="tabledata">0.026 (4)</td>
1491<td class="tabledata">0.053 (4)</td>
1492</tr>
1493
1494<tr>
1495<td class="tabledata">O5</td>
1496<td class="tabledata">0.221 (6)</td>
1497<td class="tabledata">0.067 (2)</td>
1498<td class="tabledata">0.128 (4)</td>
1499<td class="tabledata">0.010 (3)</td>
1500<td class="tabledata">0.001 (3)</td>
1501<td class="tabledata">0.019 (2)</td>
1502</tr>
1503
1504<tr>
1505<td class="tabledata">C21</td>
1506<td class="tabledata">0.189 (7)</td>
1507<td class="tabledata">0.092 (4)</td>
1508<td class="tabledata">0.147 (6)</td>
1509<td class="tabledata"><span style="font-family:Times">?</span>0.001 (4)</td>
1510<td class="tabledata">0.072 (5)</td>
1511<td class="tabledata">0.004 (4)</td>
1512</tr>
1513
1514<tr>
1515<td class="tabledata">C22</td>
1516<td class="tabledata">0.187 (7)</td>
1517<td class="tabledata">0.080 (4)</td>
1518<td class="tabledata">0.129 (5)</td>
1519<td class="tabledata"><span style="font-family:Times">?</span>0.028 (4)</td>
1520<td class="tabledata">0.017 (5)</td>
1521<td class="tabledata">0.013 (4)</td>
1522</tr>
1523</table>
1524</div>
1525
1526<!-- endtablewrapadpsdiv -->
1527<div class="tablewrapgeomlong"><a id="geometricparameters1" name="geometricparameters1"/> <span class="heading3">Geometric
1528parameters (�, �)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span>
1529<!-- endtoplinkspan --><!-- startgeom -->
1530<table style="table-layout:fixed" width="100%" summary="" class="tabledata">
1531<colgroup span="4">
1532<col width="30%"/>
1533<col width="20%"/>
1534<col width="30%"/>
1535<col width="20%"/></colgroup>
1536
1537<tr>
1538<td width="30%" class="tabledata">Ni1-N1<sup>i</sup></td>
1539<td width="20%" class="tabledata">2.013�(2)</td>
1540<td width="30%" class="tabledata">C9-C10</td>
1541<td width="20%" class="tabledata">1.356�(5)</td>
1542</tr>
1543
1544<tr>
1545<td width="30%" class="tabledata">Ni1-N1</td>
1546<td width="20%" class="tabledata">2.013�(2)</td>
1547<td width="30%" class="tabledata">C9-H9</td>
1548<td width="20%" class="tabledata">0.9300</td>
1549</tr>
1550
1551<tr>
1552<td width="30%" class="tabledata">Ni1-N4</td>
1553<td width="20%" class="tabledata">2.019�(2)</td>
1554<td width="30%" class="tabledata">C10-H10</td>
1555<td width="20%" class="tabledata">0.9300</td>
1556</tr>
1557
1558<tr>
1559<td width="30%" class="tabledata">Ni1-N4<sup>i</sup></td>
1560<td width="20%" class="tabledata">2.019�(2)</td>
1561<td width="30%" class="tabledata">C11-C12</td>
1562<td width="20%" class="tabledata">1.382�(4)</td>
1563</tr>
1564
1565<tr>
1566<td width="30%" class="tabledata">N1-C1</td>
1567<td width="20%" class="tabledata">1.335�(4)</td>
1568<td width="30%" class="tabledata">C11-H11</td>
1569<td width="20%" class="tabledata">0.9300</td>
1570</tr>
1571
1572<tr>
1573<td width="30%" class="tabledata">N1-C5</td>
1574<td width="20%" class="tabledata">1.344�(4)</td>
1575<td width="30%" class="tabledata">C12-C13</td>
1576<td width="20%" class="tabledata">1.375�(4)</td>
1577</tr>
1578
1579<tr>
1580<td width="30%" class="tabledata">N2-C6</td>
1581<td width="20%" class="tabledata">1.382�(4)</td>
1582<td width="30%" class="tabledata">C13-C14</td>
1583<td width="20%" class="tabledata">1.375�(4)</td>
1584</tr>
1585
1586<tr>
1587<td width="30%" class="tabledata">N2-C2</td>
1588<td width="20%" class="tabledata">1.393�(4)</td>
1589<td width="30%" class="tabledata">C13-H13</td>
1590<td width="20%" class="tabledata">0.9300</td>
1591</tr>
1592
1593<tr>
1594<td width="30%" class="tabledata">N2-H2</td>
1595<td width="20%" class="tabledata">0.8600</td>
1596<td width="30%" class="tabledata">C14-C15</td>
1597<td width="20%" class="tabledata">1.373�(4)</td>
1598</tr>
1599
1600<tr>
1601<td width="30%" class="tabledata">N3-C6</td>
1602<td width="20%" class="tabledata">1.326�(4)</td>
1603<td width="30%" class="tabledata">C14-H14</td>
1604<td width="20%" class="tabledata">0.9300</td>
1605</tr>
1606
1607<tr>
1608<td width="30%" class="tabledata">N3-C10</td>
1609<td width="20%" class="tabledata">1.336�(4)</td>
1610<td width="30%" class="tabledata">C15-H15</td>
1611<td width="20%" class="tabledata">0.9300</td>
1612</tr>
1613
1614<tr>
1615<td width="30%" class="tabledata">N4-C11</td>
1616<td width="20%" class="tabledata">1.337�(4)</td>
1617<td width="30%" class="tabledata">C16-C17</td>
1618<td width="20%" class="tabledata">1.388�(5)</td>
1619</tr>
1620
1621<tr>
1622<td width="30%" class="tabledata">N4-C15</td>
1623<td width="20%" class="tabledata">1.342�(4)</td>
1624<td width="30%" class="tabledata">C17-C18</td>
1625<td width="20%" class="tabledata">1.371�(5)</td>
1626</tr>
1627
1628<tr>
1629<td width="30%" class="tabledata">N5-C16</td>
1630<td width="20%" class="tabledata">1.381�(4)</td>
1631<td width="30%" class="tabledata">C17-H17</td>
1632<td width="20%" class="tabledata">0.9300</td>
1633</tr>
1634
1635<tr>
1636<td width="30%" class="tabledata">N5-C12</td>
1637<td width="20%" class="tabledata">1.386�(4)</td>
1638<td width="30%" class="tabledata">C18-C19</td>
1639<td width="20%" class="tabledata">1.371�(6)</td>
1640</tr>
1641
1642<tr>
1643<td width="30%" class="tabledata">N5-H5B</td>
1644<td width="20%" class="tabledata">0.8600</td>
1645<td width="30%" class="tabledata">C18-H18</td>
1646<td width="20%" class="tabledata">0.9300</td>
1647</tr>
1648
1649<tr>
1650<td width="30%" class="tabledata">N6-C16</td>
1651<td width="20%" class="tabledata">1.332�(4)</td>
1652<td width="30%" class="tabledata">C19-C20</td>
1653<td width="20%" class="tabledata">1.350�(6)</td>
1654</tr>
1655
1656<tr>
1657<td width="30%" class="tabledata">N6-C20</td>
1658<td width="20%" class="tabledata">1.342�(4)</td>
1659<td width="30%" class="tabledata">C19-H19</td>
1660<td width="20%" class="tabledata">0.9300</td>
1661</tr>
1662
1663<tr>
1664<td width="30%" class="tabledata">C1-C2</td>
1665<td width="20%" class="tabledata">1.392�(4)</td>
1666<td width="30%" class="tabledata">C20-H20</td>
1667<td width="20%" class="tabledata">0.9300</td>
1668</tr>
1669
1670<tr>
1671<td width="30%" class="tabledata">C1-H1</td>
1672<td width="20%" class="tabledata">0.9300</td>
1673<td width="30%" class="tabledata">Cl1-O4</td>
1674<td width="20%" class="tabledata">1.377�(4)</td>
1675</tr>
1676
1677<tr>
1678<td width="30%" class="tabledata">C2-C3</td>
1679<td width="20%" class="tabledata">1.388�(4)</td>
1680<td width="30%" class="tabledata">Cl1-O1</td>
1681<td width="20%" class="tabledata">1.397�(3)</td>
1682</tr>
1683
1684<tr>
1685<td width="30%" class="tabledata">C3-C4</td>
1686<td width="20%" class="tabledata">1.362�(5)</td>
1687<td width="30%" class="tabledata">Cl1-O3</td>
1688<td width="20%" class="tabledata">1.404�(3)</td>
1689</tr>
1690
1691<tr>
1692<td width="30%" class="tabledata">C3-H3</td>
1693<td width="20%" class="tabledata">0.9300</td>
1694<td width="30%" class="tabledata">Cl1-O2</td>
1695<td width="20%" class="tabledata">1.415�(3)</td>
1696</tr>
1697
1698<tr>
1699<td width="30%" class="tabledata">C4-C5</td>
1700<td width="20%" class="tabledata">1.381�(4)</td>
1701<td width="30%" class="tabledata">O5-C22</td>
1702<td width="20%" class="tabledata">1.368�(6)</td>
1703</tr>
1704
1705<tr>
1706<td width="30%" class="tabledata">C4-H4</td>
1707<td width="20%" class="tabledata">0.9300</td>
1708<td width="30%" class="tabledata">O5-H5A</td>
1709<td width="20%" class="tabledata">0.8200</td>
1710</tr>
1711
1712<tr>
1713<td width="30%" class="tabledata">C5-H5</td>
1714<td width="20%" class="tabledata">0.9300</td>
1715<td width="30%" class="tabledata">C21-C22</td>
1716<td width="20%" class="tabledata">1.397�(7)</td>
1717</tr>
1718
1719<tr>
1720<td width="30%" class="tabledata">C6-C7</td>
1721<td width="20%" class="tabledata">1.394�(5)</td>
1722<td width="30%" class="tabledata">C21-H21A</td>
1723<td width="20%" class="tabledata">0.9600</td>
1724</tr>
1725
1726<tr>
1727<td width="30%" class="tabledata">C7-C8</td>
1728<td width="20%" class="tabledata">1.376�(5)</td>
1729<td width="30%" class="tabledata">C21-H21B</td>
1730<td width="20%" class="tabledata">0.9600</td>
1731</tr>
1732
1733<tr>
1734<td width="30%" class="tabledata">C7-H7</td>
1735<td width="20%" class="tabledata">0.9300</td>
1736<td width="30%" class="tabledata">C21-H21C</td>
1737<td width="20%" class="tabledata">0.9600</td>
1738</tr>
1739
1740<tr>
1741<td width="30%" class="tabledata">C8-C9</td>
1742<td width="20%" class="tabledata">1.369�(5)</td>
1743<td width="30%" class="tabledata">C22-H22A</td>
1744<td width="20%" class="tabledata">0.9700</td>
1745</tr>
1746
1747<tr>
1748<td width="30%" class="tabledata">C8-H8</td>
1749<td width="20%" class="tabledata">0.9300</td>
1750<td width="30%" class="tabledata">C22-H22B</td>
1751<td width="20%" class="tabledata">0.9700</td>
1752</tr>
1753
1754<tr>
1755<td width="25%" class="tabledata"/>
1756<td width="25%" class="tabledata"/>
1757<td width="25%" class="tabledata"/>
1758<td width="25%" class="tabledata"/>
1759</tr>
1760
1761<tr>
1762<td width="30%" class="tabledata">N1<sup>i</sup>-Ni1-N1</td>
1763<td width="20%" class="tabledata">89.08�(14)</td>
1764<td width="30%" class="tabledata">N4-C11-C12</td>
1765<td width="20%" class="tabledata">123.5�(3)</td>
1766</tr>
1767
1768<tr>
1769<td width="30%" class="tabledata">N1<sup>i</sup>-Ni1-N4</td>
1770<td width="20%" class="tabledata">179.09�(11)</td>
1771<td width="30%" class="tabledata">N4-C11-H11</td>
1772<td width="20%" class="tabledata">118.2</td>
1773</tr>
1774
1775<tr>
1776<td width="30%" class="tabledata">N1-Ni1-N4</td>
1777<td width="20%" class="tabledata">90.24�(10)</td>
1778<td width="30%" class="tabledata">C12-C11-H11</td>
1779<td width="20%" class="tabledata">118.2</td>
1780</tr>
1781
1782<tr>
1783<td width="30%" class="tabledata">
1784N1<sup>i</sup>-Ni1-N4<sup>i</sup></td>
1785<td width="20%" class="tabledata">90.24�(10)</td>
1786<td width="30%" class="tabledata">C13-C12-C11</td>
1787<td width="20%" class="tabledata">117.5�(3)</td>
1788</tr>
1789
1790<tr>
1791<td width="30%" class="tabledata">N1-Ni1-N4<sup>i</sup></td>
1792<td width="20%" class="tabledata">179.09�(11)</td>
1793<td width="30%" class="tabledata">C13-C12-N5</td>
1794<td width="20%" class="tabledata">124.7�(3)</td>
1795</tr>
1796
1797<tr>
1798<td width="30%" class="tabledata">N4-Ni1-N4<sup>i</sup></td>
1799<td width="20%" class="tabledata">90.44�(13)</td>
1800<td width="30%" class="tabledata">C11-C12-N5</td>
1801<td width="20%" class="tabledata">117.7�(3)</td>
1802</tr>
1803
1804<tr>
1805<td width="30%" class="tabledata">C1-N1-C5</td>
1806<td width="20%" class="tabledata">119.3�(3)</td>
1807<td width="30%" class="tabledata">C12-C13-C14</td>
1808<td width="20%" class="tabledata">119.3�(3)</td>
1809</tr>
1810
1811<tr>
1812<td width="30%" class="tabledata">C1-N1-Ni1</td>
1813<td width="20%" class="tabledata">120.49�(19)</td>
1814<td width="30%" class="tabledata">C12-C13-H13</td>
1815<td width="20%" class="tabledata">120.4</td>
1816</tr>
1817
1818<tr>
1819<td width="30%" class="tabledata">C5-N1-Ni1</td>
1820<td width="20%" class="tabledata">120.0�(2)</td>
1821<td width="30%" class="tabledata">C14-C13-H13</td>
1822<td width="20%" class="tabledata">120.4</td>
1823</tr>
1824
1825<tr>
1826<td width="30%" class="tabledata">C6-N2-C2</td>
1827<td width="20%" class="tabledata">128.5�(3)</td>
1828<td width="30%" class="tabledata">C15-C14-C13</td>
1829<td width="20%" class="tabledata">120.0�(3)</td>
1830</tr>
1831
1832<tr>
1833<td width="30%" class="tabledata">C6-N2-H2</td>
1834<td width="20%" class="tabledata">115.7</td>
1835<td width="30%" class="tabledata">C15-C14-H14</td>
1836<td width="20%" class="tabledata">120.0</td>
1837</tr>
1838
1839<tr>
1840<td width="30%" class="tabledata">C2-N2-H2</td>
1841<td width="20%" class="tabledata">115.7</td>
1842<td width="30%" class="tabledata">C13-C14-H14</td>
1843<td width="20%" class="tabledata">120.0</td>
1844</tr>
1845
1846<tr>
1847<td width="30%" class="tabledata">C6-N3-C10</td>
1848<td width="20%" class="tabledata">117.1�(3)</td>
1849<td width="30%" class="tabledata">N4-C15-C14</td>
1850<td width="20%" class="tabledata">121.4�(3)</td>
1851</tr>
1852
1853<tr>
1854<td width="30%" class="tabledata">C11-N4-C15</td>
1855<td width="20%" class="tabledata">118.2�(3)</td>
1856<td width="30%" class="tabledata">N4-C15-H15</td>
1857<td width="20%" class="tabledata">119.3</td>
1858</tr>
1859
1860<tr>
1861<td width="30%" class="tabledata">C11-N4-Ni1</td>
1862<td width="20%" class="tabledata">121.5�(2)</td>
1863<td width="30%" class="tabledata">C14-C15-H15</td>
1864<td width="20%" class="tabledata">119.3</td>
1865</tr>
1866
1867<tr>
1868<td width="30%" class="tabledata">C15-N4-Ni1</td>
1869<td width="20%" class="tabledata">120.2�(2)</td>
1870<td width="30%" class="tabledata">N6-C16-N5</td>
1871<td width="20%" class="tabledata">118.6�(3)</td>
1872</tr>
1873
1874<tr>
1875<td width="30%" class="tabledata">C16-N5-C12</td>
1876<td width="20%" class="tabledata">127.8�(3)</td>
1877<td width="30%" class="tabledata">N6-C16-C17</td>
1878<td width="20%" class="tabledata">122.7�(3)</td>
1879</tr>
1880
1881<tr>
1882<td width="30%" class="tabledata">C16-N5-H5B</td>
1883<td width="20%" class="tabledata">116.1</td>
1884<td width="30%" class="tabledata">N5-C16-C17</td>
1885<td width="20%" class="tabledata">118.7�(3)</td>
1886</tr>
1887
1888<tr>
1889<td width="30%" class="tabledata">C12-N5-H5B</td>
1890<td width="20%" class="tabledata">116.1</td>
1891<td width="30%" class="tabledata">C18-C17-C16</td>
1892<td width="20%" class="tabledata">118.4�(4)</td>
1893</tr>
1894
1895<tr>
1896<td width="30%" class="tabledata">C16-N6-C20</td>
1897<td width="20%" class="tabledata">116.6�(3)</td>
1898<td width="30%" class="tabledata">C18-C17-H17</td>
1899<td width="20%" class="tabledata">120.8</td>
1900</tr>
1901
1902<tr>
1903<td width="30%" class="tabledata">N1-C1-C2</td>
1904<td width="20%" class="tabledata">122.8�(3)</td>
1905<td width="30%" class="tabledata">C16-C17-H17</td>
1906<td width="20%" class="tabledata">120.8</td>
1907</tr>
1908
1909<tr>
1910<td width="30%" class="tabledata">N1-C1-H1</td>
1911<td width="20%" class="tabledata">118.6</td>
1912<td width="30%" class="tabledata">C17-C18-C19</td>
1913<td width="20%" class="tabledata">119.6�(4)</td>
1914</tr>
1915
1916<tr>
1917<td width="30%" class="tabledata">C2-C1-H1</td>
1918<td width="20%" class="tabledata">118.6</td>
1919<td width="30%" class="tabledata">C17-C18-H18</td>
1920<td width="20%" class="tabledata">120.2</td>
1921</tr>
1922
1923<tr>
1924<td width="30%" class="tabledata">C3-C2-C1</td>
1925<td width="20%" class="tabledata">117.0�(3)</td>
1926<td width="30%" class="tabledata">C19-C18-H18</td>
1927<td width="20%" class="tabledata">120.2</td>
1928</tr>
1929
1930<tr>
1931<td width="30%" class="tabledata">C3-C2-N2</td>
1932<td width="20%" class="tabledata">118.7�(3)</td>
1933<td width="30%" class="tabledata">C20-C19-C18</td>
1934<td width="20%" class="tabledata">118.0�(4)</td>
1935</tr>
1936
1937<tr>
1938<td width="30%" class="tabledata">C1-C2-N2</td>
1939<td width="20%" class="tabledata">124.3�(3)</td>
1940<td width="30%" class="tabledata">C20-C19-H19</td>
1941<td width="20%" class="tabledata">121.0</td>
1942</tr>
1943
1944<tr>
1945<td width="30%" class="tabledata">C4-C3-C2</td>
1946<td width="20%" class="tabledata">120.2�(3)</td>
1947<td width="30%" class="tabledata">C18-C19-H19</td>
1948<td width="20%" class="tabledata">121.0</td>
1949</tr>
1950
1951<tr>
1952<td width="30%" class="tabledata">C4-C3-H3</td>
1953<td width="20%" class="tabledata">119.9</td>
1954<td width="30%" class="tabledata">N6-C20-C19</td>
1955<td width="20%" class="tabledata">124.7�(4)</td>
1956</tr>
1957
1958<tr>
1959<td width="30%" class="tabledata">C2-C3-H3</td>
1960<td width="20%" class="tabledata">119.9</td>
1961<td width="30%" class="tabledata">N6-C20-H20</td>
1962<td width="20%" class="tabledata">117.7</td>
1963</tr>
1964
1965<tr>
1966<td width="30%" class="tabledata">C3-C4-C5</td>
1967<td width="20%" class="tabledata">119.8�(3)</td>
1968<td width="30%" class="tabledata">C19-C20-H20</td>
1969<td width="20%" class="tabledata">117.7</td>
1970</tr>
1971
1972<tr>
1973<td width="30%" class="tabledata">C3-C4-H4</td>
1974<td width="20%" class="tabledata">120.1</td>
1975<td width="30%" class="tabledata">O4-Cl1-O1</td>
1976<td width="20%" class="tabledata">109.0�(3)</td>
1977</tr>
1978
1979<tr>
1980<td width="30%" class="tabledata">C5-C4-H4</td>
1981<td width="20%" class="tabledata">120.1</td>
1982<td width="30%" class="tabledata">O4-Cl1-O3</td>
1983<td width="20%" class="tabledata">109.4�(3)</td>
1984</tr>
1985
1986<tr>
1987<td width="30%" class="tabledata">N1-C5-C4</td>
1988<td width="20%" class="tabledata">120.9�(3)</td>
1989<td width="30%" class="tabledata">O1-Cl1-O3</td>
1990<td width="20%" class="tabledata">108.6�(2)</td>
1991</tr>
1992
1993<tr>
1994<td width="30%" class="tabledata">N1-C5-H5</td>
1995<td width="20%" class="tabledata">119.6</td>
1996<td width="30%" class="tabledata">O4-Cl1-O2</td>
1997<td width="20%" class="tabledata">111.8�(3)</td>
1998</tr>
1999
2000<tr>
2001<td width="30%" class="tabledata">C4-C5-H5</td>
2002<td width="20%" class="tabledata">119.6</td>
2003<td width="30%" class="tabledata">O1-Cl1-O2</td>
2004<td width="20%" class="tabledata">107.7�(2)</td>
2005</tr>
2006
2007<tr>
2008<td width="30%" class="tabledata">N3-C6-N2</td>
2009<td width="20%" class="tabledata">118.7�(3)</td>
2010<td width="30%" class="tabledata">O3-Cl1-O2</td>
2011<td width="20%" class="tabledata">110.3�(2)</td>
2012</tr>
2013
2014<tr>
2015<td width="30%" class="tabledata">N3-C6-C7</td>
2016<td width="20%" class="tabledata">122.8�(3)</td>
2017<td width="30%" class="tabledata">C22-O5-H5A</td>
2018<td width="20%" class="tabledata">109.5</td>
2019</tr>
2020
2021<tr>
2022<td width="30%" class="tabledata">N2-C6-C7</td>
2023<td width="20%" class="tabledata">118.5�(3)</td>
2024<td width="30%" class="tabledata">C22-C21-H21A</td>
2025<td width="20%" class="tabledata">109.5</td>
2026</tr>
2027
2028<tr>
2029<td width="30%" class="tabledata">C8-C7-C6</td>
2030<td width="20%" class="tabledata">118.0�(4)</td>
2031<td width="30%" class="tabledata">C22-C21-H21B</td>
2032<td width="20%" class="tabledata">109.5</td>
2033</tr>
2034
2035<tr>
2036<td width="30%" class="tabledata">C8-C7-H7</td>
2037<td width="20%" class="tabledata">121.0</td>
2038<td width="30%" class="tabledata">H21A-C21-H21B</td>
2039<td width="20%" class="tabledata">109.5</td>
2040</tr>
2041
2042<tr>
2043<td width="30%" class="tabledata">C6-C7-H7</td>
2044<td width="20%" class="tabledata">121.0</td>
2045<td width="30%" class="tabledata">C22-C21-H21C</td>
2046<td width="20%" class="tabledata">109.5</td>
2047</tr>
2048
2049<tr>
2050<td width="30%" class="tabledata">C9-C8-C7</td>
2051<td width="20%" class="tabledata">119.5�(4)</td>
2052<td width="30%" class="tabledata">H21A-C21-H21C</td>
2053<td width="20%" class="tabledata">109.5</td>
2054</tr>
2055
2056<tr>
2057<td width="30%" class="tabledata">C9-C8-H8</td>
2058<td width="20%" class="tabledata">120.3</td>
2059<td width="30%" class="tabledata">H21B-C21-H21C</td>
2060<td width="20%" class="tabledata">109.5</td>
2061</tr>
2062
2063<tr>
2064<td width="30%" class="tabledata">C7-C8-H8</td>
2065<td width="20%" class="tabledata">120.3</td>
2066<td width="30%" class="tabledata">O5-C22-C21</td>
2067<td width="20%" class="tabledata">118.1�(6)</td>
2068</tr>
2069
2070<tr>
2071<td width="30%" class="tabledata">C10-C9-C8</td>
2072<td width="20%" class="tabledata">118.4�(4)</td>
2073<td width="30%" class="tabledata">O5-C22-H22A</td>
2074<td width="20%" class="tabledata">107.8</td>
2075</tr>
2076
2077<tr>
2078<td width="30%" class="tabledata">C10-C9-H9</td>
2079<td width="20%" class="tabledata">120.8</td>
2080<td width="30%" class="tabledata">C21-C22-H22A</td>
2081<td width="20%" class="tabledata">107.8</td>
2082</tr>
2083
2084<tr>
2085<td width="30%" class="tabledata">C8-C9-H9</td>
2086<td width="20%" class="tabledata">120.8</td>
2087<td width="30%" class="tabledata">O5-C22-H22B</td>
2088<td width="20%" class="tabledata">107.8</td>
2089</tr>
2090
2091<tr>
2092<td width="30%" class="tabledata">N3-C10-C9</td>
2093<td width="20%" class="tabledata">124.2�(4)</td>
2094<td width="30%" class="tabledata">C21-C22-H22B</td>
2095<td width="20%" class="tabledata">107.8</td>
2096</tr>
2097
2098<tr>
2099<td width="30%" class="tabledata">N3-C10-H10</td>
2100<td width="20%" class="tabledata">117.9</td>
2101<td width="30%" class="tabledata">H22A-C22-H22B</td>
2102<td width="20%" class="tabledata">107.1</td>
2103</tr>
2104
2105<tr>
2106<td width="30%" class="tabledata">C9-C10-H10</td>
2107<td width="20%" class="tabledata">117.9</td>
2108<td width="30%" class="tabledata"/>
2109<td width="20%" class="tabledata"/>
2110</tr>
2111
2112<tr>
2113<td width="25%" class="tabledata"/>
2114<td width="25%" class="tabledata"/>
2115<td width="25%" class="tabledata"/>
2116<td width="25%" class="tabledata"/>
2117</tr>
2118
2119<tr>
2120<td width="30%" class="tabledata">N1<sup>i</sup>-Ni1-N1-C1</td>
2121<td width="20%" class="tabledata"><span style="font-family:Times">?</span>48.8�(2)</td>
2122<td width="30%" class="tabledata">C6-C7-C8-C9</td>
2123<td width="20%" class="tabledata"><span style="font-family:Times">?</span>1.2�(6)</td>
2124</tr>
2125
2126<tr>
2127<td width="30%" class="tabledata">N4-Ni1-N1-C1</td>
2128<td width="20%" class="tabledata">130.6�(2)</td>
2129<td width="30%" class="tabledata">C7-C8-C9-C10</td>
2130<td width="20%" class="tabledata">1.0�(6)</td>
2131</tr>
2132
2133<tr>
2134<td width="30%" class="tabledata">N1<sup>i</sup>-Ni1-N1-C5</td>
2135<td width="20%" class="tabledata">125.6�(3)</td>
2136<td width="30%" class="tabledata">C6-N3-C10-C9</td>
2137<td width="20%" class="tabledata"><span style="font-family:Times">?</span>1.8�(6)</td>
2138</tr>
2139
2140<tr>
2141<td width="30%" class="tabledata">N4-Ni1-N1-C5</td>
2142<td width="20%" class="tabledata"><span style="font-family:Times">?</span>55.0�(3)</td>
2143<td width="30%" class="tabledata">C8-C9-C10-N3</td>
2144<td width="20%" class="tabledata">0.5�(6)</td>
2145</tr>
2146
2147<tr>
2148<td width="30%" class="tabledata">N1-Ni1-N4-C11</td>
2149<td width="20%" class="tabledata"><span style="font-family:Times">?</span>59.8�(2)</td>
2150<td width="30%" class="tabledata">C15-N4-C11-C12</td>
2151<td width="20%" class="tabledata"><span style="font-family:Times">?</span>0.2�(4)</td>
2152</tr>
2153
2154<tr>
2155<td width="30%" class="tabledata">N4<sup>i</sup>-Ni1-N4-C11</td>
2156<td width="20%" class="tabledata">120.8�(3)</td>
2157<td width="30%" class="tabledata">Ni1-N4-C11-C12</td>
2158<td width="20%" class="tabledata">175.7�(2)</td>
2159</tr>
2160
2161<tr>
2162<td width="30%" class="tabledata">N1-Ni1-N4-C15</td>
2163<td width="20%" class="tabledata">116.0�(2)</td>
2164<td width="30%" class="tabledata">N4-C11-C12-C13</td>
2165<td width="20%" class="tabledata"><span style="font-family:Times">?</span>3.4�(4)</td>
2166</tr>
2167
2168<tr>
2169<td width="30%" class="tabledata">N4<sup>i</sup>-Ni1-N4-C15</td>
2170<td width="20%" class="tabledata"><span style="font-family:Times">?</span>63.4�(2)</td>
2171<td width="30%" class="tabledata">N4-C11-C12-N5</td>
2172<td width="20%" class="tabledata">179.0�(3)</td>
2173</tr>
2174
2175<tr>
2176<td width="30%" class="tabledata">C5-N1-C1-C2</td>
2177<td width="20%" class="tabledata"><span style="font-family:Times">?</span>1.2�(5)</td>
2178<td width="30%" class="tabledata">C16-N5-C12-C13</td>
2179<td width="20%" class="tabledata">25.5�(5)</td>
2180</tr>
2181
2182<tr>
2183<td width="30%" class="tabledata">Ni1-N1-C1-C2</td>
2184<td width="20%" class="tabledata">173.2�(2)</td>
2185<td width="30%" class="tabledata">C16-N5-C12-C11</td>
2186<td width="20%" class="tabledata"><span style="font-family:Times">?</span>157.0�(3)</td>
2187</tr>
2188
2189<tr>
2190<td width="30%" class="tabledata">N1-C1-C2-C3</td>
2191<td width="20%" class="tabledata">1.7�(5)</td>
2192<td width="30%" class="tabledata">C11-C12-C13-C14</td>
2193<td width="20%" class="tabledata">4.5�(4)</td>
2194</tr>
2195
2196<tr>
2197<td width="30%" class="tabledata">N1-C1-C2-N2</td>
2198<td width="20%" class="tabledata"><span style="font-family:Times">?</span>179.5�(3)</td>
2199<td width="30%" class="tabledata">N5-C12-C13-C14</td>
2200<td width="20%" class="tabledata"><span style="font-family:Times">?</span>178.0�(3)</td>
2201</tr>
2202
2203<tr>
2204<td width="30%" class="tabledata">C6-N2-C2-C3</td>
2205<td width="20%" class="tabledata"><span style="font-family:Times">?</span>157.8�(3)</td>
2206<td width="30%" class="tabledata">C12-C13-C14-C15</td>
2207<td width="20%" class="tabledata"><span style="font-family:Times">?</span>2.2�(5)</td>
2208</tr>
2209
2210<tr>
2211<td width="30%" class="tabledata">C6-N2-C2-C1</td>
2212<td width="20%" class="tabledata">23.3�(6)</td>
2213<td width="30%" class="tabledata">C11-N4-C15-C14</td>
2214<td width="20%" class="tabledata">2.7�(4)</td>
2215</tr>
2216
2217<tr>
2218<td width="30%" class="tabledata">C1-C2-C3-C4</td>
2219<td width="20%" class="tabledata"><span style="font-family:Times">?</span>0.9�(5)</td>
2220<td width="30%" class="tabledata">Ni1-N4-C15-C14</td>
2221<td width="20%" class="tabledata"><span style="font-family:Times">?</span>173.3�(2)</td>
2222</tr>
2223
2224<tr>
2225<td width="30%" class="tabledata">N2-C2-C3-C4</td>
2226<td width="20%" class="tabledata"><span style="font-family:Times">?</span>179.9�(3)</td>
2227<td width="30%" class="tabledata">C13-C14-C15-N4</td>
2228<td width="20%" class="tabledata"><span style="font-family:Times">?</span>1.5�(5)</td>
2229</tr>
2230
2231<tr>
2232<td width="30%" class="tabledata">C2-C3-C4-C5</td>
2233<td width="20%" class="tabledata"><span style="font-family:Times">?</span>0.2�(5)</td>
2234<td width="30%" class="tabledata">C20-N6-C16-N5</td>
2235<td width="20%" class="tabledata"><span style="font-family:Times">?</span>179.7�(3)</td>
2236</tr>
2237
2238<tr>
2239<td width="30%" class="tabledata">C1-N1-C5-C4</td>
2240<td width="20%" class="tabledata">0.0�(5)</td>
2241<td width="30%" class="tabledata">C20-N6-C16-C17</td>
2242<td width="20%" class="tabledata">2.8�(5)</td>
2243</tr>
2244
2245<tr>
2246<td width="30%" class="tabledata">Ni1-N1-C5-C4</td>
2247<td width="20%" class="tabledata"><span style="font-family:Times">?</span>174.4�(2)</td>
2248<td width="30%" class="tabledata">C12-N5-C16-N6</td>
2249<td width="20%" class="tabledata">7.6�(5)</td>
2250</tr>
2251
2252<tr>
2253<td width="30%" class="tabledata">C3-C4-C5-N1</td>
2254<td width="20%" class="tabledata">0.6�(5)</td>
2255<td width="30%" class="tabledata">C12-N5-C16-C17</td>
2256<td width="20%" class="tabledata"><span style="font-family:Times">?</span>174.8�(3)</td>
2257</tr>
2258
2259<tr>
2260<td width="30%" class="tabledata">C10-N3-C6-N2</td>
2261<td width="20%" class="tabledata">179.8�(3)</td>
2262<td width="30%" class="tabledata">N6-C16-C17-C18</td>
2263<td width="20%" class="tabledata"><span style="font-family:Times">?</span>1.5�(5)</td>
2264</tr>
2265
2266<tr>
2267<td width="30%" class="tabledata">C10-N3-C6-C7</td>
2268<td width="20%" class="tabledata">1.5�(5)</td>
2269<td width="30%" class="tabledata">N5-C16-C17-C18</td>
2270<td width="20%" class="tabledata"><span style="font-family:Times">?</span>179.0�(3)</td>
2271</tr>
2272
2273<tr>
2274<td width="30%" class="tabledata">C2-N2-C6-N3</td>
2275<td width="20%" class="tabledata">1.4�(6)</td>
2276<td width="30%" class="tabledata">C16-C17-C18-C19</td>
2277<td width="20%" class="tabledata"><span style="font-family:Times">?</span>0.9�(6)</td>
2278</tr>
2279
2280<tr>
2281<td width="30%" class="tabledata">C2-N2-C6-C7</td>
2282<td width="20%" class="tabledata">179.8�(3)</td>
2283<td width="30%" class="tabledata">C17-C18-C19-C20</td>
2284<td width="20%" class="tabledata">1.8�(7)</td>
2285</tr>
2286
2287<tr>
2288<td width="30%" class="tabledata">N3-C6-C7-C8</td>
2289<td width="20%" class="tabledata"><span style="font-family:Times">?</span>0.1�(6)</td>
2290<td width="30%" class="tabledata">C16-N6-C20-C19</td>
2291<td width="20%" class="tabledata"><span style="font-family:Times">?</span>1.9�(6)</td>
2292</tr>
2293
2294<tr>
2295<td width="30%" class="tabledata">N2-C6-C7-C8</td>
2296<td width="20%" class="tabledata"><span style="font-family:Times">?</span>178.4�(3)</td>
2297<td width="30%" class="tabledata">C18-C19-C20-N6</td>
2298<td width="20%" class="tabledata"><span style="font-family:Times">?</span>0.4�(7)</td>
2299</tr>
2300</table>
2301
2302<table style="table-layout:fixed" width="100%" class="noborder">
2303<tr>
2304<td class="tabledata">Symmetry codes: (i) ?<i>x</i>+1,
2305<i>y</i>, ?<i>z</i>+3/2.</td>
2306</tr>
2307</table>
2308</div>
2309
2310<!-- endtablewrapgeomlongdiv -->
2311<div class="tablewraphbondslong"><a id="hydrogen-bondgeometry1" name="hydrogen-bondgeometry1"/> <span class="heading3">Hydrogen-bond geometry (�, �)</span>
2312<!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
2313<table style="table-layout:fixed" width="100%" summary="" class="tabledata">
2314<colgroup span="5">
2315<col width="40%"/>
2316<col width="15%"/>
2317<col width="15%"/>
2318<col width="15%"/>
2319<col width="15%"/></colgroup>
2320
2321<tr>
2322<td width="40%" class="tabledata">
2323<i>D</i>-H���<i>A</i></td>
2324<td width="15%" class="tabledata"><i>D</i>-H</td>
2325<td width="15%" class="tabledata">H���<i>A</i></td>
2326<td width="15%" class="tabledata">
2327<i>D</i>���<i>A</i></td>
2328<td width="15%" class="tabledata">
2329<i>D</i>-H���<i>A</i></td>
2330</tr>
2331
2332<tr>
2333<td width="40%" class="tabledata">N5-H5B���O5</td>
2334<td width="15%" class="tabledata">0.86</td>
2335<td width="15%" class="tabledata">2.07</td>
2336<td width="15%" class="tabledata">2.928�(5)</td>
2337<td width="15%" class="tabledata">174</td>
2338</tr>
2339
2340<tr>
2341<td width="40%" class="tabledata">
2342N2-H2���N6<sup>ii</sup></td>
2343<td width="15%" class="tabledata">0.86</td>
2344<td width="15%" class="tabledata">2.27</td>
2345<td width="15%" class="tabledata">3.129�(4)</td>
2346<td width="15%" class="tabledata">176</td>
2347</tr>
2348</table>
2349
2350<table style="table-layout:fixed" width="100%" class="noborder">
2351<tr>
2352<td class="tabledata">Symmetry codes: (ii) <i>x</i>,
2353<i>y</i>?1, <i>z</i>.</td>
2354</tr>
2355</table>
2356</div>
2357
2358<!-- endtablewraphbondslongdiv --><!-- endcoord --><!-- endadp -->
2359<!-- startgeom --><!-- endgeom -->
2360<div class="tablewraphbondsshort"><a id="hydrogen-bondgeometry1" name="hydrogen-bondgeometry1"/> <span class="heading3"><span class="tablenum"><b>Table 1</b></span><br/>
2361Hydrogen-bond geometry (�, �)</span>
2362<!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
2363<table style="table-layout:fixed" width="100%" summary="" class="tabledata">
2364<colgroup span="5">
2365<col width="40%"/>
2366<col width="15%"/>
2367<col width="15%"/>
2368<col width="15%"/>
2369<col width="15%"/></colgroup>
2370
2371<tr>
2372<td width="40%" class="tabledata">
2373<i>D</i>-H���<i>A</i></td>
2374<td width="15%" class="tabledata"><i>D</i>-H</td>
2375<td width="15%" class="tabledata">H���<i>A</i></td>
2376<td width="15%" class="tabledata">
2377<i>D</i>���<i>A</i></td>
2378<td width="15%" class="tabledata">
2379<i>D</i>-H���<i>A</i></td>
2380</tr>
2381
2382<tr>
2383<td width="40%" class="tabledata">N5-H5B���O5</td>
2384<td width="15%" class="tabledata">0.86</td>
2385<td width="15%" class="tabledata">2.07</td>
2386<td width="15%" class="tabledata">2.928�(5)</td>
2387<td width="15%" class="tabledata">174</td>
2388</tr>
2389
2390<tr>
2391<td width="40%" class="tabledata">
2392N2-H2���N6<sup>i</sup></td>
2393<td width="15%" class="tabledata">0.86</td>
2394<td width="15%" class="tabledata">2.27</td>
2395<td width="15%" class="tabledata">3.129�(4)</td>
2396<td width="15%" class="tabledata">176</td>
2397</tr>
2398</table>
2399
2400<table style="table-layout:fixed" width="100%" class="noborder">
2401<tr>
2402<td class="tabledata">Symmetry codes: (i) <i>x</i>,
2403<i>y</i>?1, <i>z</i>.</td>
2404</tr>
2405</table>
2406</div>
2407
2408<!-- endtablewraphbondsshortdiv -->
2409</div>
2410
2411<!-- enddatablockdiv --><a id="extratables" name="extratables"/>
2412
2413
2414<div class="acknowledgements"><a id="acknowledgements" name="acknowledgements"/>
2415
2416<div class="heading2">Acknowledgements <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
2417</div>
2418
2419<!-- endheading2div -->
2420<p>The authors are grateful toShuren University for financial
2421support.</p>
2422</div>
2423
2424<!-- endacknowledgementsdiv -->
2425<div class="references"><a id="references" name="references"/><a class="buttons" title="link to reference list" href="./at2548bdy.html#References">references</a></div>
2426
2427<!-- endreferencesdiv -->
2428<div class="publreferences"><a id="publreferences" name="publreferences"/>
2429
2430<div class="heading2">References <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
2431</div>
2432
2433<!-- endheading2div -->
2434<p>Biradha, K., Seward, C. M. & Zaworotko, J. (1999). <i>Angew.
2435Chem. Int. Ed.</i> <b>1999</b>, 38, 492-495.<br/>
2436<br/>
2437Bruker (2004). <i>APEX2</i>and <i>SMART</i>. Bruker AXS Inc,
2438Madison, Wisconsin, USA.<br/>
2439<br/>
2440Gudbjartson, H., Biradha, K., Poirier, K. & Zaworotko, M. J.
2441(1999). <i>J. Am. Chem. Soc.</i> <b>121</b>, 2599-2600.<br/>
2442<br/>
2443Moulton, B. & Zaworotko, M. J. (2001). <i>Chem. Rev.</i>
2444<b>101</b>, 1629-1658.<br/>
2445<br/>
2446Sheldrick, G. M. (2004). <i>SADABS</i>. University of
2447G�ttingen, Germany.<br/>
2448<br/>
2449Sheldrick, G. M. (2008). <i>Acta Cryst.</i> A<b>64</b>,
2450112-122.<br/>
2451<br/>
2452Su, C. Y., Cai, Y. P., Chen, C. L., Smith, M. D., Kaim, W. &
2453Loye, H. C. (2003). <i>J. Am. Chem. Soc.</i> <b>125</b>,
24548595-8613.<br/>
2455<br/>
2456Zhou, C. H., Wang, Y. Y., Li, D. S., Zhou, L. J., Liu, P. &
2457Shi, Q. Z. (2006). <i>Eur. J. Inorg. Chem.</i> pp. 2437-2446.<br/>
2458<br/>
2459</p>
2460</div>
2461
2462<!-- endpublreferencesdiv -->
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2507<br/>
2508<script type="text/javascript">
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