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  38. <h1 class="suptitle">supplementary materials</h1>
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  39. 

  40. <br/>
    41. 

  41. <div class="buttonlinks"><a href="./index.html" target="_parent"><img src="../../../../../graphics/htmlborder.gif" alt="HTML version" align="top" border="0"/></a><a href="./bi2348.pdf"><img src="../../../../../graphics/pdfborder.gif" alt="pdf version" align="top" border="0"/></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?bi2348sup1"><img src="../../../../../graphics/cifborder.gif" alt="cif file" align="top" border="0"/></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?bi2348sup1&amp;Qmime=cif">
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  42. <img src="../../../../../graphics/3dviewborder.gif" alt="3d view" align="top" border="0"/></a><a href="./bi2348Isup2.hkl"><img src="../../../../../graphics/structurefactorsborder.gif" alt="structure factors" align="top" border="0"/></a><a href="./bi2348sup0.html"><img src="../../../../../graphics/supplementarymaterialsborder.gif" alt="supplementary materials" align="top" border="0"/></a><a href="./bi2348checkcif.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=pyrrolidinium%20or%20chloride&amp;from=bi2348">
    43. 

  43. <img src="../../../../../graphics/similarpapersborder.gif" alt="similar papers" align="top" border="0"/></a> <a href="../../../../../../services/openaccess.html"><img src="../../../../../../logos/free.gif" alt="Open access" align="top" border="0"/></a></div>
    44. 

  44. 

  45. <p class="scheme"><img src="./bi2348contents.gif" alt="bi2348 scheme"/></p>
    46. 

  46. 

  47. <div class="bibline">
    48. 

  48. <p><i>Acta Cryst.</i> (2009). E<b>65</b>,
    49. 

  49. o592    [ <a title="Open URL link" href="http://dx.doi.org/10.1107/S1600536809006060">doi:10.1107/S1600536809006060</a>
    50. 

  50. ]</p>
    51. 

  51. </div>
    52. 

  52. 

  53. <h3>Pyrrolidinium chloride</h3>
    54. 

  54. 

  55. <h3><a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Giglmeier,%20H.">
    56. 

  56. H. Giglmeier</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Kerscher,%20T.">
    57. 

  57. T. Kerscher</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Kl%26uuml;fers,%20P.">
    58. 

  58. P. Klüfers</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Mayer,%20P.">
    59. 

  59. P. Mayer</a></h3>
    60. 

  60. 

  61. <div class="abstract"><a id="abstract" name="abstract"/> 
    62. 

  62. 

  63. <div class="heading2">Abstract <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    64. 

  64. </div>
    65. 

  65. 

  66. <!-- endheading2div -->
    67. 

  67. <p>The title compound, C<span class="inf"><sub>4</sub></span>H<span class="inf"><sub>10</sub></span>N<span class="sup"><sup>+</sup></span>·Cl<span class="sup"><sup>-</sup></span>, was obtained as a decomposition
    68. 

  68. product from 2,6-bis(pyrrolidinyl)pyridine. The anion lies on the
    69. 

  69. same cristallographic mirror plane as the N atom of the cation, the
    70. 

  70. complete cation being generated by mirror symmetry. The anions and
    71. 

  71. cations are connected by N<span class="sup"><sup>+</sup></span>-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif"/>Cl<span class="sup"><sup>-</sup></span> hydrogen bonds into chains along
    72. 

  72. [100]. The pyrrolidinium cation is puckered in an envelope
    73. 

  73. conformation <span class="it"><i>E</i></span><span class="inf"><sub>N1</sub></span>.</p>
    74. 

  74. </div>
    75. 

  75. 

  76. <!-- endabstractdiv -->
    77. 

  77. <div class="contentslist">
    78. 

  78. <ul>
    79. 

  79. <li class="comment"><a title="Comment" href="#comment">Comment</a></li>
    80. 

  80. 

  81. <li class="relatedliterature"><a title="Related literature" href="#relatedliterature">Related literature</a></li>
    82. 

  82. 

  83. <li class="experimental"><a title="Experimental" href="#experimental">Experimental</a></li>
    84. 

  84. 

  85. <li class="refinement"><a title="Refinement" href="#refinement">Refinement</a></li>
    86. 

  86. 

  87. <li class="computingdetails"><a title="Computing details" href="#computingdetails">Computing details</a></li>
    88. 

  88. 

  89. <li class="figures"><a title="Figures" href="#figures">Figures</a></li>
    90. 

  90. 

  91. <li><a title="(I)" href="#chemicalname1">Pyrrolidinium chloride</a>
    92. 

  92. 

  93. 

  94. <ul>
    95. 

  95. <li><a title="Crystal data" href="#crystaldata1">Crystal
    96. 

  96. data</a></li>
    97. 

  97. 

  98. <li><a title="Data collection" href="#datacollection1">Data
    99. 

  99. collection</a></li>
    100. 

  100. 

  101. <li><a title="Refinement data" href="#refinementdata1">Refinement
    102. 

  102. data</a></li>
    103. 

  103. 

  104. <li class="specialdetails"><a title="Special details" href="#specialdetails1">Special details</a></li>
    105. 

  105. 

  106. <li class="licoords"><a title="Fractional atomic coordinates" href="#fractionalatomiccoordinates1">Fractional atomic
    107. 

  107. coordinates</a></li>
    108. 

  108. 

  109. <li class="liadps"><a title="Atomic displacement parameters" href="#atomicdisplacement1">Atomic displacement parameters</a></li>
    110. 

  110. 

  111. <li class="ligeomlong"><a title="Geometric parameters" href="#geometricparameters1">Geometric parameters</a></li>
    112. 

  112. 

  113. <li class="lihbondslong"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
    114. 

  114. 

  115. <li class="lihbondsshort"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
    116. 

  116. </ul>
    117. 

  117. </li>
    118. 

  118. 

  119. <li class="acknowledgements"><a title="Acknowledgements" href="#acknowledgements">Acknowledgements</a></li>
    120. 

  120. 

  121. <li class="publreferences"><a title="References" href="#publreferences">References</a></li>
    122. 

  122. </ul>
    123. 

  123. </div>
    124. 

  124. 

  125. <!-- endcontentslistdiv -->
    126. 

  126. <div class="comment"><a id="comment" name="comment"/> 
    127. 

  127. 

  128. <div class="heading2">Comment <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    129. 

  129. </div>
    130. 

  130. 

  131. <!-- endheading2div -->
    132. 

  132. <p>The title compound was obtained as a decomposition product. The
    133. 

  133. organic salt is composed of the pyrrolidinium cation and a chloride
    134. 

  134. anion (Fig. 1). The crystal packing is shown in Fig. 2. In the
    135. 

  135. crystal, both H atoms bonded to N1 of the pyrrolidinium cation are
    136. 

  136. involved in hydrogen bonds with chloride as acceptor. Both can be
    137. 

  137. described according to graph set analysis with a
    138. 

  138. D<sup>1</sup><sub>1</sub>(2) descriptor on the unitary level. This
    139. 

  139. bonding pattern leads to chains along [1 0 0] which, starting from
    140. 

  140. chloride, can be described according to graph set analysis with a
    141. 

  141. C<sup>2</sup><sub>1</sub>(4) descriptor on the binary level. The
    142. 

  142. hydrogen bonding pattern is shown in Fig. 3.</p>
    143. 

  143. 

  144. <p>The <i>C<sub>s</sub></i> symmetric five-membered pyrrolidinium
    145. 

  145. ring can be described according to Cremer &amp; Pople (1975) by the
    146. 

  146. puckering parameters q<sub>2</sub> = 0.3061 Å and <span style="font-family:Times">?</span><sub>2</sub> = 180.0000. The
    147. 

  147. closest pucker descriptor is an envelope <i>E</i><sub>N1</sub>.</p>
    148. 

  148. </div>
    149. 

  149. 

  150. <!-- endcommentdiv -->
    151. 

  151. <div class="relatedliterature"><a id="relatedliterature" name="relatedliterature"/> 
    152. 

  152. 

  153. <div class="heading2">Related literature <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    154. 

  154. </div>
    155. 

  155. 

  156. <!-- endheading2div -->
    157. 

  157. <p>For details of the synthesis of 2,6-bis(pyrrolidinyl)pyridine,
    158. 

  158. see: Folmer-Anderson <i>et al.</i> (2005). For related structures
    159. 

  159. containing the pyrrolidinium cation, see: Kashino <i>et al.</i>
    160. 

  160. (1978); Moritani <i>et al.</i> (1987); Jakubas <i>et al.</i>
    161. 

  161. (2005). For a description of the <i>E</i><sub>N1</sub> conformation
    162. 

  162. of the five-membered ring, see: Cremer &amp; Pople (1975).</p>
    163. 

  163. </div>
    164. 

  164. 

  165. <!-- endrelatedliteraturediv -->
    166. 

  166. <div class="experimental"><a id="experimental" name="experimental"/> 
    167. 

  167. 

  168. <div class="heading2">Experimental <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    169. 

  169. </div>
    170. 

  170. 

  171. <!-- endheading2div -->
    172. 

  172. <p>The title compound was obtained as decomposition product of
    173. 

  173. 2,6-bis(pyrrolidinyl)pyridine, which was synthesized according to
    174. 

  174. Folmer-Anderson <i>et al.</i> (2005), after 4 months at room
    175. 

  175. temperature.</p>
    176. 

  176. </div>
    177. 

  177. 

  178. <!-- endexperimentaldiv -->
    179. 

  179. <div class="refinement"><a id="refinement" name="refinement"/> 
    180. 

  180. 

  181. <div class="heading2">Refinement <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    182. 

  182. </div>
    183. 

  183. 

  184. <!-- endheading2div -->
    185. 

  185. <p>H atoms were placed in calculated positions (C-H = 0.99 Å,
    186. 

  186. N-H = 0.92 Å) and were included in the refinement in the
    187. 

  187. riding model approximation with <i>U</i><sub>iso</sub>(H) = 1.2
    188. 

  188. <i>U</i><sub>eq</sub>(C/N).</p>
    189. 

  189. </div>
    190. 

  190. 

  191. <!-- endrefinementdiv -->
    192. 

  192. <div class="computingdetails"><a id="computingdetails" name="computingdetails"/> 
    193. 

  193. 

  194. <div class="heading2">Computing details <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    195. 

  195. </div>
    196. 

  196. 

  197. <!-- endheading2div -->
    198. 

  198. <p>Data collection: <i>COLLECT</i> (Nonius, 2004); cell refinement:
    199. 

  199. <i>SCALEPACK</i> (Otwinowski &amp; Minor, 1997); data reduction:
    200. 

  200. <i>DENZO</i> and <i>SCALEPACK</i> (Otwinowski &amp; Minor, 1997);
    201. 

  201. program(s) used to solve structure: <i>SHELXS97</i> (Sheldrick,
    202. 

  202. 2008); program(s) used to refine structure: <i>SHELXL97</i>
    203. 

  203. (Sheldrick, 2008); molecular graphics: <i>ORTEP-3</i> (Farrugia,
    204. 

  204. 1997); software used to prepare material for publication:
    205. 

  205. <i>SHELXL97</i> (Sheldrick, 2008).</p>
    206. 

  206. </div>
    207. 

  207. 

  208. <!-- endcomputingdetailsdiv -->
    209. 

  209. <div class="schemes"><a href="./bi2348scheme1.gif"/></div>
    210. 

  210. 

  211. <!-- endschemesdiv -->
    212. 

  212. <div class="figures"><a id="figures" name="figures"/> 
    213. 

  213. 

  214. <div class="heading2">Figures <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    215. 

  215. </div>
    216. 

  216. 

  217. <!-- endheading2div -->
    218. 

  218. <table style="table-layout:fixed" width="100%" class="nodecs">
    219. 

  219. <colgroup span="2">
    220. 

  220. <col width="110"/>
    221. 

  221. <col/></colgroup>
    222. 

  222. 

  223. <tr>
    224. 

  224. <td class="nodecs" align="center" width="110"><a href="./bi2348fig1.html"><img width="100" src="./bi2348fig1thm.gif" alt="[Figure 1]" align="middle"/></a> </td>
    225. 

  225. <td class="nodecs" valign="middle">Fig. 1. The molecular structure
    226. 

  226. of the <i>C<sub>s</sub></i> symmetric title compound with
    227. 

  227. anisotropic displacement ellipsoids drawn at 50% probability for
    228. 

  228. non-H atoms. Symmetry code: (i) <i>x</i>, -<i>y</i> + 1/2,
    229. 

  229. <i>z</i>. </td>
    230. 

  230. </tr>
    231. 

  231. 

  232. <tr>
    233. 

  233. <td class="nodecs" align="center" width="110"><a href="./bi2348fig2.html"><img width="100" src="./bi2348fig2thm.gif" alt="[Figure 2]" align="middle"/></a> </td>
    234. 

  234. <td class="nodecs" valign="middle">Fig. 2. Packing of the title
    235. 

  235. compound, viewed along [0 1 0]. </td>
    236. 

  236. </tr>
    237. 

  237. 

  238. <tr>
    239. 

  239. <td class="nodecs" align="center" width="110"><a href="./bi2348fig3.html"><img width="100" src="./bi2348fig3thm.gif" alt="[Figure 3]" align="middle"/></a> </td>
    240. 

  240. <td class="nodecs" valign="middle">Fig. 3. N-H···Cl
    241. 

  241. hydrogen bonds lead to chain-like structures in the crystal
    242. 

  242. structure along [1 0 0], shown here normal to [0 1 0]. Symmetry
    243. 

  243. codes: (i) <i>x</i> + 1/2, -<i>y</i> + 1/2, -<i>z</i> + 1/2; (ii)
    244. 

  244. <i>x</i> - 1/2, -<i>y</i> + 1/2, -<i>z</i> + 1/2; (iii) <i>x</i> -
    245. 

  245. 1, <i>y</i>, <i>z</i>. </td>
    246. 

  246. </tr>
    247. 

  247. </table>
    248. 

  248. </div>
    249. 

  249. 

  250. <!-- endfiguresdiv -->
    251. 

  251. <div class="datablock1">
    252. 

  252. <div class="heading2"><a id="chemicalname1" name="chemicalname1"/>Pyrrolidinium chloride <span class="toplink"><a class="buttons" href="#top">top</a></span>
    253. 

  253. <!-- endtoplinkspan -->
    254. 

  254. </div>
    255. 

  255. 

  256. <!-- endheading2div -->
    257. 

  257. <div class="tablewrapcrystaldatalong"><a id="crystaldata1" name="crystaldata1"/><span class="heading3">Crystal data</span>
    258. 

  258. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    259. 

  259. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    260. 

  260. <colgroup span="2">
    261. 

  261. <col width="50%"/>
    262. 

  262. <col width="50%"/></colgroup>
    263. 

  263. 

  264. <tr>
    265. 

  265. <td width="50%" class="tabledata">
    266. 

  266. C<sub>4</sub>H<sub>10</sub>N<sup>+</sup>·Cl<sup>-</sup></td>
    267. 

  267. <td width="50%" class="tabledata"><i>F</i><sub>000</sub> = 232</td>
    268. 

  268. </tr>
    269. 

  269. 

  270. <tr>
    271. 

  271. <td width="50%" class="tabledata"><i>M</i><i><sub>r</sub></i> =
    272. 

  272. 107.58</td>
    273. 

  273. <td width="50%" class="tabledata"><i>D</i><sub>x</sub> = 1.146 Mg
    274. 

  274. m<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
    275. 

  275. </tr>
    276. 

  276. 

  277. <tr>
    278. 

  278. <td width="50%" class="tabledata">Orthorhombic,
    279. 

  279. <i>P</i><i>n</i><i>m</i><i>a</i></td>
    280. 

  280. <td width="50%" class="tabledata">Mo <i>K</i><span style="font-family:Times">?</span> radiation<br/>
    281. 

  281. <span style="font-family:Times">?</span> = 0.71073 Å</td>
    282. 

  282. </tr>
    283. 

  283. 

  284. <tr>
    285. 

  285. <td width="50%" class="tabledata">Hall symbol: -P 2ac 2n</td>
    286. 

  286. <td width="50%" class="tabledata">Cell parameters from 2321
    287. 

  287. reflections</td>
    288. 

  288. </tr>
    289. 

  289. 

  290. <tr>
    291. 

  291. <td width="50%" class="tabledata"><i>a</i> = 7.4429 (4) Å</td>
    292. 

  292. <td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 3.1-27.5º</td>
    293. 

  293. </tr>
    294. 

  294. 

  295. <tr>
    296. 

  296. <td width="50%" class="tabledata"><i>b</i> = 9.4104 (5) Å</td>
    297. 

  297. <td width="50%" class="tabledata">µ = 0.48 mm<span style="font-family:Times"><sup>?</sup></span><sup>1</sup></td>
    298. 

  298. </tr>
    299. 

  299. 

  300. <tr>
    301. 

  301. <td width="50%" class="tabledata"><i>c</i> = 8.9021 (4) Å</td>
    302. 

  302. <td width="50%" class="tabledata"><i>T</i> = 200 K</td>
    303. 

  303. </tr>
    304. 

  304. 

  305. <tr>
    306. 

  306. <td width="50%" class="tabledata"><i>V</i> = 623.51 (5)
    307. 

  307. Å<sup>3</sup></td>
    308. 

  308. <td width="50%" class="tabledata">Block, colourless</td>
    309. 

  309. </tr>
    310. 

  310. 

  311. <tr>
    312. 

  312. <td width="50%" class="tabledata"><i>Z</i> = 4</td>
    313. 

  313. <td width="50%" class="tabledata">0.22 × 0.13 × 0.12
    314. 

  314. mm</td>
    315. 

  315. </tr>
    316. 

  316. </table>
    317. 

  317. 

  318. <!-- endtabledatatable -->
    319. 

  319. </div>
    320. 

  320. 

  321. <!-- endtablewrapcrystaldatalongdiv -->
    322. 

  322. <div class="tablewrapdatacollectionlong"><a id="datacollection1" name="datacollection1"/><span class="heading3">Data
    323. 

  323. collection</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    324. 

  324. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    325. 

  325. <colgroup span="2">
    326. 

  326. <col width="50%"/>
    327. 

  327. <col width="50%"/></colgroup>
    328. 

  328. 

  329. <tr>
    330. 

  330. <td width="50%" class="tabledata">Nonius KappaCCD<br/>
    331. 

  331. diffractometer</td>
    332. 

  332. <td width="50%" class="tabledata">608 reflections with <i>I</i>
    333. 

  333. &gt; 2<span style="font-family:Times">?</span>(<i>I</i>)</td>
    334. 

  334. </tr>
    335. 

  335. 

  336. <tr>
    337. 

  337. <td width="50%" class="tabledata">Radiation source: rotating
    338. 

  338. anode</td>
    339. 

  339. <td width="50%" class="tabledata"><i>R</i><sub>int</sub> =
    340. 

  340. 0.037</td>
    341. 

  341. </tr>
    342. 

  342. 

  343. <tr>
    344. 

  344. <td width="50%" class="tabledata">Monochromator: MONTEL, graded
    345. 

  345. multilayered X-ray optics</td>
    346. 

  346. <td width="50%" class="tabledata"><span style="font-family:Times">?</span><sub>max</sub> =
    347. 

  347. 27.5º</td>
    348. 

  348. </tr>
    349. 

  349. 

  350. <tr>
    351. 

  351. <td width="50%" class="tabledata"><i>T</i> = 200 K</td>
    352. 

  352. <td width="50%" class="tabledata"><span style="font-family:Times">?</span><sub>min</sub> =
    353. 

  353. 3.2º</td>
    354. 

  354. </tr>
    355. 

  355. 

  356. <tr>
    357. 

  357. <td width="50%" class="tabledata"><span style="font-family:Times">?</span> and <span style="font-family:Times">?</span> scans</td>
    358. 

  358. <td width="50%" class="tabledata"><i>h</i> = <span style="font-family:Times">?</span>8?9</td>
    359. 

  359. </tr>
    360. 

  360. 

  361. <tr>
    362. 

  362. <td width="50%" class="tabledata">Absorption correction: none</td>
    363. 

  363. <td width="50%" class="tabledata"><i>k</i> = <span style="font-family:Times">?</span>12?12</td>
    364. 

  364. </tr>
    365. 

  365. 

  366. <tr>
    367. 

  367. <td width="50%" class="tabledata">4239 measured reflections</td>
    368. 

  368. <td width="50%" class="tabledata"><i>l</i> = <span style="font-family:Times">?</span>11?10</td>
    369. 

  369. </tr>
    370. 

  370. 

  371. <tr>
    372. 

  372. <td width="50%" class="tabledata">756 independent reflections</td>
    373. 

  373. <td width="50%" class="tabledata"/>
    374. 

  374. </tr>
    375. 

  375. </table>
    376. 

  376. 

  377. <!-- endtabledatatable -->
    378. 

  378. </div>
    379. 

  379. 

  380. <!-- endtablewrapdatacollectionlongdiv -->
    381. 

  381. <div class="tablewraprefinementdatalong"><a id="refinementdata1" name="refinementdata1"/><span class="heading3">Refinement</span>
    382. 

  382. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    383. 

  383. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    384. 

  384. <colgroup span="2">
    385. 

  385. <col width="50%"/>
    386. 

  386. <col width="50%"/></colgroup>
    387. 

  387. 

  388. <tr>
    389. 

  389. <td width="50%" class="tabledata">Refinement on
    390. 

  390. <i>F</i><sup>2</sup></td>
    391. 

  391. <td width="50%" class="tabledata">Secondary atom site location:
    392. 

  392. difference Fourier map</td>
    393. 

  393. </tr>
    394. 

  394. 

  395. <tr>
    396. 

  396. <td width="50%" class="tabledata">Least-squares matrix: full</td>
    397. 

  397. <td width="50%" class="tabledata">Hydrogen site location: inferred
    398. 

  398. from neighbouring sites</td>
    399. 

  399. </tr>
    400. 

  400. 

  401. <tr>
    402. 

  402. <td width="50%" class="tabledata"><i>R</i>[<i>F</i><sup>2</sup>
    403. 

  403. &gt; 2<span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>)] =
    404. 

  404. 0.040</td>
    405. 

  405. <td width="50%" class="tabledata">H-atom parameters
    406. 

  406. constrained</td>
    407. 

  407. </tr>
    408. 

  408. 

  409. <tr>
    410. 

  410. <td width="50%" class="tabledata"><i>wR</i>(<i>F</i><sup>2</sup>) =
    411. 

  411. 0.120</td>
    412. 

  412. <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>
    413. 

  413. 2</sup>) + (0.0625<i>P</i>)<sup>2</sup> + 0.1854<i>P</i>]<br/>
    414. 

  414. where <i>P</i> = (<i>F</i><sub>o</sub><sup>2</sup> +
    415. 

  415. 2<i>F</i><sub>c</sub><sup>2</sup>)/3</td>
    416. 

  416. </tr>
    417. 

  417. 

  418. <tr>
    419. 

  419. <td width="50%" class="tabledata"><i>S</i> = 1.07</td>
    420. 

  420. <td width="50%" class="tabledata">(?/<span style="font-family:Times">?</span>)<sub>max</sub> &lt;
    421. 

  421. 0.001</td>
    422. 

  422. </tr>
    423. 

  423. 

  424. <tr>
    425. 

  425. <td width="50%" class="tabledata">756 reflections</td>
    426. 

  426. <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>max</sub> = 0.21 e
    427. 

  427. Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
    428. 

  428. </tr>
    429. 

  429. 

  430. <tr>
    431. 

  431. <td width="50%" class="tabledata">31 parameters</td>
    432. 

  432. <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>min</sub> = <span style="font-family:Times">?</span>0.23 e Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
    433. 

  433. </tr>
    434. 

  434. 

  435. <tr>
    436. 

  436. <td width="50%" class="tabledata">Primary atom site location:
    437. 

  437. structure-invariant direct methods</td>
    438. 

  438. <td width="50%" class="tabledata">Extinction correction: none</td>
    439. 

  439. </tr>
    440. 

  440. </table>
    441. 

  441. 

  442. <!-- endtabledatatable -->
    443. 

  443. </div>
    444. 

  444. 

  445. <!-- endtablewraprefinementdatalongdiv -->
    446. 

  446. <div class="tablewrapcrystaldatashort"><a id="crystaldata1" name="crystaldata1"/><span class="heading3">Crystal data</span>
    447. 

  447. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    448. 

  448. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    449. 

  449. <colgroup span="2">
    450. 

  450. <col width="50%"/>
    451. 

  451. <col width="50%"/></colgroup>
    452. 

  452. 

  453. <tr>
    454. 

  454. <td width="50%" class="tabledata">
    455. 

  455. C<sub>4</sub>H<sub>10</sub>N<sup>+</sup>·Cl<sup>-</sup></td>
    456. 

  456. <td width="50%" class="tabledata"><i>V</i> = 623.51 (5)
    457. 

  457. Å<sup>3</sup></td>
    458. 

  458. </tr>
    459. 

  459. 

  460. <tr>
    461. 

  461. <td width="50%" class="tabledata"><i>M</i><i><sub>r</sub></i> =
    462. 

  462. 107.58</td>
    463. 

  463. <td width="50%" class="tabledata"><i>Z</i> = 4</td>
    464. 

  464. </tr>
    465. 

  465. 

  466. <tr>
    467. 

  467. <td width="50%" class="tabledata">Orthorhombic,
    468. 

  468. <i>P</i><i>n</i><i>m</i><i>a</i></td>
    469. 

  469. <td width="50%" class="tabledata">Mo <i>K</i><span style="font-family:Times">?</span></td>
    470. 

  470. </tr>
    471. 

  471. 

  472. <tr>
    473. 

  473. <td width="50%" class="tabledata"><i>a</i> = 7.4429 (4) Å</td>
    474. 

  474. <td width="50%" class="tabledata">µ = 0.48 mm<span style="font-family:Times"><sup>?</sup></span><sup>1</sup></td>
    475. 

  475. </tr>
    476. 

  476. 

  477. <tr>
    478. 

  478. <td width="50%" class="tabledata"><i>b</i> = 9.4104 (5) Å</td>
    479. 

  479. <td width="50%" class="tabledata"><i>T</i> = 200 K</td>
    480. 

  480. </tr>
    481. 

  481. 

  482. <tr>
    483. 

  483. <td width="50%" class="tabledata"><i>c</i> = 8.9021 (4) Å</td>
    484. 

  484. <td width="50%" class="tabledata">0.22 × 0.13 × 0.12
    485. 

  485. mm</td>
    486. 

  486. </tr>
    487. 

  487. </table>
    488. 

  488. 

  489. <!-- endtabledatatable -->
    490. 

  490. </div>
    491. 

  491. 

  492. <!-- endtablewrapcrystaldatashortdiv -->
    493. 

  493. <div class="tablewrapdatacollectionshort"><a id="datacollection1" name="datacollection1"/><span class="heading3">Data
    494. 

  494. collection</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    495. 

  495. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    496. 

  496. <colgroup span="2">
    497. 

  497. <col width="50%"/>
    498. 

  498. <col width="50%"/></colgroup>
    499. 

  499. 

  500. <tr>
    501. 

  501. <td width="50%" class="tabledata">Nonius KappaCCD<br/>
    502. 

  502. diffractometer</td>
    503. 

  503. <td width="50%" class="tabledata">756 independent reflections</td>
    504. 

  504. </tr>
    505. 

  505. 

  506. <tr>
    507. 

  507. <td width="50%" class="tabledata">Absorption correction: none</td>
    508. 

  508. <td width="50%" class="tabledata">608 reflections with <i>I</i>
    509. 

  509. &gt; 2<span style="font-family:Times">?</span>(<i>I</i>)</td>
    510. 

  510. </tr>
    511. 

  511. 

  512. <tr>
    513. 

  513. <td width="50%" class="tabledata">4239 measured reflections</td>
    514. 

  514. <td width="50%" class="tabledata"><i>R</i><sub>int</sub> =
    515. 

  515. 0.037</td>
    516. 

  516. </tr>
    517. 

  517. </table>
    518. 

  518. 

  519. <!-- endtabledatatable -->
    520. 

  520. </div>
    521. 

  521. 

  522. <!-- endtablewrapdatacollectionshortdiv -->
    523. 

  523. <div class="tablewraprefinementdatashort"><a id="refinementdata1" name="refinementdata1"/><span class="heading3">Refinement</span>
    524. 

  524. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    525. 

  525. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    526. 

  526. <colgroup span="2">
    527. 

  527. <col width="50%"/>
    528. 

  528. <col width="50%"/></colgroup>
    529. 

  529. 

  530. <tr>
    531. 

  531. <td width="50%" class="tabledata"><i>R</i>[<i>F</i><sup>2</sup>
    532. 

  532. &gt; 2<span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>)] =
    533. 

  533. 0.040</td>
    534. 

  534. <td width="50%" class="tabledata">31 parameters</td>
    535. 

  535. </tr>
    536. 

  536. 

  537. <tr>
    538. 

  538. <td width="50%" class="tabledata"><i>wR</i>(<i>F</i><sup>2</sup>) =
    539. 

  539. 0.120</td>
    540. 

  540. <td width="50%" class="tabledata">H-atom parameters
    541. 

  541. constrained</td>
    542. 

  542. </tr>
    543. 

  543. 

  544. <tr>
    545. 

  545. <td width="50%" class="tabledata"><i>S</i> = 1.07</td>
    546. 

  546. <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>max</sub> = 0.21 e
    547. 

  547. Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
    548. 

  548. </tr>
    549. 

  549. 

  550. <tr>
    551. 

  551. <td width="50%" class="tabledata">756 reflections</td>
    552. 

  552. <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>min</sub> = <span style="font-family:Times">?</span>0.23 e Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
    553. 

  553. </tr>
    554. 

  554. </table>
    555. 

  555. 

  556. <!-- endtabledatatable -->
    557. 

  557. </div>
    558. 

  558. 

  559. <!-- endtablewraprefinementdatashortdiv -->
    560. 

  560. <div class="specialdetails"><a id="specialdetails1" name="specialdetails1"/><span class="heading3">Special
    561. 

  561. details</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    562. 

  562. <table style="table-layout:fixed" width="100%" class="tabledata">
    563. 

  563. <tr>
    564. 

  564. <td class="tabledata">
    565. 

  565. <p><b>Refinement</b>. Hydrogen atoms were placed in calculated
    566. 

  566. positions (C-H 0.99 Å for methylene C atoms and N-H 0.92
    567. 

  567. Å for N atoms) and were included in the refinement in the
    568. 

  568. riding model approximation with U(H) set to 1.2
    569. 

  569. <i>U</i><sub>eq</sub>(C) for C atoms and 1.2
    570. 

  570. <i>U</i><sub>eq</sub>(N) for N atoms.</p>
    571. 

  571. </td>
    572. 

  572. </tr>
    573. 

  573. </table>
    574. 

  574. </div>
    575. 

  575. 

  576. <!-- endspecialdetailsdiv -->
    577. 

  577. <div class="tablewrapcoords"><a id="fractionalatomiccoordinates1" name="fractionalatomiccoordinates1"/> <span class="heading3">Fractional atomic coordinates and isotropic or
    578. 

  578. equivalent isotropic displacement parameters
    579. 

  579. (Å<sup>2</sup>)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span>
    580. 

  580. <!-- endtoplinkspan -->
    581. 

  581. <table style="table-layout:fixed" width="100%" summary="" class="tabledata">
    582. 

  582. <tr>
    583. 

  583. <td class="tabledata"/>
    584. 

  584. <td class="tabledata"><i>x</i></td>
    585. 

  585. <td class="tabledata"><i>y</i></td>
    586. 

  586. <td class="tabledata"><i>z</i></td>
    587. 

  587. <td class="tabledata">
    588. 

  588. <i>U</i><sub>iso</sub>*/<i>U</i><sub>eq</sub></td>
    589. 

  589. <td class="tabledata"/>
    590. 

  590. </tr>
    591. 

  591. 

  592. <tr>
    593. 

  593. <td class="tabledata">N1</td>
    594. 

  594. <td class="tabledata">0.2072 (3)</td>
    595. 

  595. <td class="tabledata">0.2500</td>
    596. 

  596. <td class="tabledata">0.3955 (3)</td>
    597. 

  597. <td class="tabledata">0.0473 (6)</td>
    598. 

  598. <td class="tabledata"/>
    599. 

  599. </tr>
    600. 

  600. 

  601. <tr>
    602. 

  602. <td class="tabledata">H101</td>
    603. 

  603. <td class="tabledata">0.2341</td>
    604. 

  604. <td class="tabledata">0.2500</td>
    605. 

  605. <td class="tabledata">0.2946</td>
    606. 

  606. <td class="tabledata">0.057*</td>
    607. 

  607. <td class="tabledata"/>
    608. 

  608. </tr>
    609. 

  609. 

  610. <tr>
    611. 

  611. <td class="tabledata">H102</td>
    612. 

  612. <td class="tabledata">0.0843</td>
    613. 

  613. <td class="tabledata">0.2500</td>
    614. 

  614. <td class="tabledata">0.4065</td>
    615. 

  615. <td class="tabledata">0.057*</td>
    616. 

  616. <td class="tabledata"/>
    617. 

  617. </tr>
    618. 

  618. 

  619. <tr>
    620. 

  620. <td class="tabledata">C1</td>
    621. 

  621. <td class="tabledata">0.3204 (4)</td>
    622. 

  622. <td class="tabledata">0.1712 (3)</td>
    623. 

  623. <td class="tabledata">0.6283 (3)</td>
    624. 

  624. <td class="tabledata">0.0781 (8)</td>
    625. 

  625. <td class="tabledata"/>
    626. 

  626. </tr>
    627. 

  627. 

  628. <tr>
    629. 

  629. <td class="tabledata">H11</td>
    630. 

  630. <td class="tabledata">0.2249</td>
    631. 

  631. <td class="tabledata">0.1348</td>
    632. 

  632. <td class="tabledata">0.6954</td>
    633. 

  633. <td class="tabledata">0.094*</td>
    634. 

  634. <td class="tabledata"/>
    635. 

  635. </tr>
    636. 

  636. 

  637. <tr>
    638. 

  638. <td class="tabledata">H12</td>
    639. 

  639. <td class="tabledata">0.4376</td>
    640. 

  640. <td class="tabledata">0.1348</td>
    641. 

  641. <td class="tabledata">0.6641</td>
    642. 

  642. <td class="tabledata">0.094*</td>
    643. 

  643. <td class="tabledata"/>
    644. 

  644. </tr>
    645. 

  645. 

  646. <tr>
    647. 

  647. <td class="tabledata">C2</td>
    648. 

  648. <td class="tabledata">0.2871 (3)</td>
    649. 

  649. <td class="tabledata">0.1242 (2)</td>
    650. 

  650. <td class="tabledata">0.4702 (3)</td>
    651. 

  651. <td class="tabledata">0.0623 (6)</td>
    652. 

  652. <td class="tabledata"/>
    653. 

  653. </tr>
    654. 

  654. 

  655. <tr>
    656. 

  656. <td class="tabledata">H21</td>
    657. 

  657. <td class="tabledata">0.4009</td>
    658. 

  658. <td class="tabledata">0.0963</td>
    659. 

  659. <td class="tabledata">0.4208</td>
    660. 

  660. <td class="tabledata">0.075*</td>
    661. 

  661. <td class="tabledata"/>
    662. 

  662. </tr>
    663. 

  663. 

  664. <tr>
    665. 

  665. <td class="tabledata">H22</td>
    666. 

  666. <td class="tabledata">0.2032</td>
    667. 

  667. <td class="tabledata">0.0427</td>
    668. 

  668. <td class="tabledata">0.4677</td>
    669. 

  669. <td class="tabledata">0.075*</td>
    670. 

  670. <td class="tabledata"/>
    671. 

  671. </tr>
    672. 

  672. 

  673. <tr>
    674. 

  674. <td class="tabledata">Cl1</td>
    675. 

  675. <td class="tabledata">0.29515 (8)</td>
    676. 

  676. <td class="tabledata">0.2500</td>
    677. 

  677. <td class="tabledata">0.05610 (7)</td>
    678. 

  678. <td class="tabledata">0.0488 (3)</td>
    679. 

  679. <td class="tabledata"/>
    680. 

  680. </tr>
    681. 

  681. </table>
    682. 

  682. </div>
    683. 

  683. 

  684. <!-- endtablewrapcoordsdiv -->
    685. 

  685. <div class="tablewrapadps"><a id="atomicdisplacement1" name="atomicdisplacement1"/> <span class="heading3">Atomic
    686. 

  686. displacement parameters (Å<sup>2</sup>)</span>
    687. 

  687. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    688. 

  688. <table style="table-layout:fixed" width="100%" summary="" class="tabledata">
    689. 

  689. <tr>
    690. 

  690. <td class="tabledata"/>
    691. 

  691. <td class="tabledata"><i>U</i><sup>11</sup></td>
    692. 

  692. <td class="tabledata"><i>U</i><sup>22</sup></td>
    693. 

  693. <td class="tabledata"><i>U</i><sup>33</sup></td>
    694. 

  694. <td class="tabledata"><i>U</i><sup>12</sup></td>
    695. 

  695. <td class="tabledata"><i>U</i><sup>13</sup></td>
    696. 

  696. <td class="tabledata"><i>U</i><sup>23</sup></td>
    697. 

  697. </tr>
    698. 

  698. 

  699. <tr>
    700. 

  700. <td class="tabledata">N1</td>
    701. 

  701. <td class="tabledata">0.0466 (12)</td>
    702. 

  702. <td class="tabledata">0.0500 (13)</td>
    703. 

  703. <td class="tabledata">0.0452 (12)</td>
    704. 

  704. <td class="tabledata">0.000</td>
    705. 

  705. <td class="tabledata"><span style="font-family:Times">?</span>0.0007 (10)</td>
    706. 

  706. <td class="tabledata">0.000</td>
    707. 

  707. </tr>
    708. 

  708. 

  709. <tr>
    710. 

  710. <td class="tabledata">C1</td>
    711. 

  711. <td class="tabledata">0.102 (2)</td>
    712. 

  712. <td class="tabledata">0.0775 (16)</td>
    713. 

  713. <td class="tabledata">0.0553 (14)</td>
    714. 

  714. <td class="tabledata">0.0109 (14)</td>
    715. 

  715. <td class="tabledata"><span style="font-family:Times">?</span>0.0060 (13)</td>
    716. 

  716. <td class="tabledata">0.0106 (12)</td>
    717. 

  717. </tr>
    718. 

  718. 

  719. <tr>
    720. 

  720. <td class="tabledata">C2</td>
    721. 

  721. <td class="tabledata">0.0803 (16)</td>
    722. 

  722. <td class="tabledata">0.0411 (11)</td>
    723. 

  723. <td class="tabledata">0.0657 (14)</td>
    724. 

  724. <td class="tabledata">0.0045 (10)</td>
    725. 

  725. <td class="tabledata">0.0013 (11)</td>
    726. 

  726. <td class="tabledata">0.0050 (9)</td>
    727. 

  727. </tr>
    728. 

  728. 

  729. <tr>
    730. 

  730. <td class="tabledata">Cl1</td>
    731. 

  731. <td class="tabledata">0.0477 (4)</td>
    732. 

  732. <td class="tabledata">0.0528 (4)</td>
    733. 

  733. <td class="tabledata">0.0459 (4)</td>
    734. 

  734. <td class="tabledata">0.000</td>
    735. 

  735. <td class="tabledata"><span style="font-family:Times">?</span>0.0020 (3)</td>
    736. 

  736. <td class="tabledata">0.000</td>
    737. 

  737. </tr>
    738. 

  738. </table>
    739. 

  739. </div>
    740. 

  740. 

  741. <!-- endtablewrapadpsdiv -->
    742. 

  742. <div class="tablewrapgeomlong"><a id="geometricparameters1" name="geometricparameters1"/> <span class="heading3">Geometric
    743. 

  743. parameters (Å, °)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span>
    744. 

  744. <!-- endtoplinkspan --><!-- startgeom -->
    745. 

  745. <table style="table-layout:fixed" width="100%" summary="" class="tabledata">
    746. 

  746. <colgroup span="4">
    747. 

  747. <col width="30%"/>
    748. 

  748. <col width="20%"/>
    749. 

  749. <col width="30%"/>
    750. 

  750. <col width="20%"/></colgroup>
    751. 

  751. 

  752. <tr>
    753. 

  753. <td width="30%" class="tabledata">N1-C2<sup>i</sup></td>
    754. 

  754. <td width="20%" class="tabledata">1.482 (3)</td>
    755. 

  755. <td width="30%" class="tabledata">C1-C2</td>
    756. 

  756. <td width="20%" class="tabledata">1.495 (4)</td>
    757. 

  757. </tr>
    758. 

  758. 

  759. <tr>
    760. 

  760. <td width="30%" class="tabledata">N1-C2</td>
    761. 

  761. <td width="20%" class="tabledata">1.482 (2)</td>
    762. 

  762. <td width="30%" class="tabledata">C1-H11</td>
    763. 

  763. <td width="20%" class="tabledata">0.9900</td>
    764. 

  764. </tr>
    765. 

  765. 

  766. <tr>
    767. 

  767. <td width="30%" class="tabledata">N1-H101</td>
    768. 

  768. <td width="20%" class="tabledata">0.9200</td>
    769. 

  769. <td width="30%" class="tabledata">C1-H12</td>
    770. 

  770. <td width="20%" class="tabledata">0.9900</td>
    771. 

  771. </tr>
    772. 

  772. 

  773. <tr>
    774. 

  774. <td width="30%" class="tabledata">N1-H102</td>
    775. 

  775. <td width="20%" class="tabledata">0.9200</td>
    776. 

  776. <td width="30%" class="tabledata">C2-H21</td>
    777. 

  777. <td width="20%" class="tabledata">0.9900</td>
    778. 

  778. </tr>
    779. 

  779. 

  780. <tr>
    781. 

  781. <td width="30%" class="tabledata">C1-C1<sup>i</sup></td>
    782. 

  782. <td width="20%" class="tabledata">1.482 (5)</td>
    783. 

  783. <td width="30%" class="tabledata">C2-H22</td>
    784. 

  784. <td width="20%" class="tabledata">0.9900</td>
    785. 

  785. </tr>
    786. 

  786. 

  787. <tr>
    788. 

  788. <td width="25%" class="tabledata"/>
    789. 

  789. <td width="25%" class="tabledata"/>
    790. 

  790. <td width="25%" class="tabledata"/>
    791. 

  791. <td width="25%" class="tabledata"/>
    792. 

  792. </tr>
    793. 

  793. 

  794. <tr>
    795. 

  795. <td width="30%" class="tabledata">C2<sup>i</sup>-N1-C2</td>
    796. 

  796. <td width="20%" class="tabledata">105.9 (2)</td>
    797. 

  797. <td width="30%" class="tabledata">C1<sup>i</sup>-C1-H12</td>
    798. 

  798. <td width="20%" class="tabledata">110.3</td>
    799. 

  799. </tr>
    800. 

  800. 

  801. <tr>
    802. 

  802. <td width="30%" class="tabledata">C2<sup>i</sup>-N1-H101</td>
    803. 

  803. <td width="20%" class="tabledata">110.5</td>
    804. 

  804. <td width="30%" class="tabledata">C2-C1-H12</td>
    805. 

  805. <td width="20%" class="tabledata">110.3</td>
    806. 

  806. </tr>
    807. 

  807. 

  808. <tr>
    809. 

  809. <td width="30%" class="tabledata">C2-N1-H101</td>
    810. 

  810. <td width="20%" class="tabledata">110.5</td>
    811. 

  811. <td width="30%" class="tabledata">H11-C1-H12</td>
    812. 

  812. <td width="20%" class="tabledata">108.5</td>
    813. 

  813. </tr>
    814. 

  814. 

  815. <tr>
    816. 

  816. <td width="30%" class="tabledata">C2<sup>i</sup>-N1-H102</td>
    817. 

  817. <td width="20%" class="tabledata">110.5</td>
    818. 

  818. <td width="30%" class="tabledata">N1-C2-C1</td>
    819. 

  819. <td width="20%" class="tabledata">104.64 (19)</td>
    820. 

  820. </tr>
    821. 

  821. 

  822. <tr>
    823. 

  823. <td width="30%" class="tabledata">C2-N1-H102</td>
    824. 

  824. <td width="20%" class="tabledata">110.5</td>
    825. 

  825. <td width="30%" class="tabledata">N1-C2-H21</td>
    826. 

  826. <td width="20%" class="tabledata">110.8</td>
    827. 

  827. </tr>
    828. 

  828. 

  829. <tr>
    830. 

  830. <td width="30%" class="tabledata">H101-N1-H102</td>
    831. 

  831. <td width="20%" class="tabledata">108.7</td>
    832. 

  832. <td width="30%" class="tabledata">C1-C2-H21</td>
    833. 

  833. <td width="20%" class="tabledata">110.8</td>
    834. 

  834. </tr>
    835. 

  835. 

  836. <tr>
    837. 

  837. <td width="30%" class="tabledata">C1<sup>i</sup>-C1-C2</td>
    838. 

  838. <td width="20%" class="tabledata">107.20 (13)</td>
    839. 

  839. <td width="30%" class="tabledata">N1-C2-H22</td>
    840. 

  840. <td width="20%" class="tabledata">110.8</td>
    841. 

  841. </tr>
    842. 

  842. 

  843. <tr>
    844. 

  844. <td width="30%" class="tabledata">C1<sup>i</sup>-C1-H11</td>
    845. 

  845. <td width="20%" class="tabledata">110.3</td>
    846. 

  846. <td width="30%" class="tabledata">C1-C2-H22</td>
    847. 

  847. <td width="20%" class="tabledata">110.8</td>
    848. 

  848. </tr>
    849. 

  849. 

  850. <tr>
    851. 

  851. <td width="30%" class="tabledata">C2-C1-H11</td>
    852. 

  852. <td width="20%" class="tabledata">110.3</td>
    853. 

  853. <td width="30%" class="tabledata">H21-C2-H22</td>
    854. 

  854. <td width="20%" class="tabledata">108.9</td>
    855. 

  855. </tr>
    856. 

  856. 

  857. <tr>
    858. 

  858. <td width="25%" class="tabledata"/>
    859. 

  859. <td width="25%" class="tabledata"/>
    860. 

  860. <td width="25%" class="tabledata"/>
    861. 

  861. <td width="25%" class="tabledata"/>
    862. 

  862. </tr>
    863. 

  863. 

  864. <tr>
    865. 

  865. <td width="30%" class="tabledata">C2<sup>i</sup>-N1-C2-C1</td>
    866. 

  866. <td width="20%" class="tabledata">31.4 (3)</td>
    867. 

  867. <td width="30%" class="tabledata">C1<sup>i</sup>-C1-C2-N1</td>
    868. 

  868. <td width="20%" class="tabledata"><span style="font-family:Times">?</span>19.16 (18)</td>
    869. 

  869. </tr>
    870. 

  870. </table>
    871. 

  871. 

  872. <table style="table-layout:fixed" width="100%" class="noborder">
    873. 

  873. <tr>
    874. 

  874. <td class="tabledata">Symmetry codes: (i) <i>x</i>,
    875. 

  875. ?<i>y</i>+1/2, <i>z</i>.</td>
    876. 

  876. </tr>
    877. 

  877. </table>
    878. 

  878. </div>
    879. 

  879. 

  880. <!-- endtablewrapgeomlongdiv -->
    881. 

  881. <div class="tablewraphbondslong"><a id="hydrogen-bondgeometry1" name="hydrogen-bondgeometry1"/> <span class="heading3">Hydrogen-bond geometry (Å, °)</span>
    882. 

  882. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    883. 

  883. <table style="table-layout:fixed" width="100%" summary="" class="tabledata">
    884. 

  884. <colgroup span="5">
    885. 

  885. <col width="40%"/>
    886. 

  886. <col width="15%"/>
    887. 

  887. <col width="15%"/>
    888. 

  888. <col width="15%"/>
    889. 

  889. <col width="15%"/></colgroup>
    890. 

  890. 

  891. <tr>
    892. 

  892. <td width="40%" class="tabledata">
    893. 

  893. <i>D</i>-H···<i>A</i></td>
    894. 

  894. <td width="15%" class="tabledata"><i>D</i>-H</td>
    895. 

  895. <td width="15%" class="tabledata">H···<i>A</i></td>
    896. 

  896. <td width="15%" class="tabledata">
    897. 

  897. <i>D</i>···<i>A</i></td>
    898. 

  898. <td width="15%" class="tabledata">
    899. 

  899. <i>D</i>-H···<i>A</i></td>
    900. 

  900. </tr>
    901. 

  901. 

  902. <tr>
    903. 

  903. <td width="40%" class="tabledata">N1-H101···Cl1</td>
    904. 

  904. <td width="15%" class="tabledata">0.92</td>
    905. 

  905. <td width="15%" class="tabledata">2.17</td>
    906. 

  906. <td width="15%" class="tabledata">3.091 (3)</td>
    907. 

  907. <td width="15%" class="tabledata">180</td>
    908. 

  908. </tr>
    909. 

  909. 

  910. <tr>
    911. 

  911. <td width="40%" class="tabledata">
    912. 

  912. N1-H102···Cl1<sup>ii</sup></td>
    913. 

  913. <td width="15%" class="tabledata">0.92</td>
    914. 

  914. <td width="15%" class="tabledata">2.18</td>
    915. 

  915. <td width="15%" class="tabledata">3.097 (2)</td>
    916. 

  916. <td width="15%" class="tabledata">177</td>
    917. 

  917. </tr>
    918. 

  918. </table>
    919. 

  919. 

  920. <table style="table-layout:fixed" width="100%" class="noborder">
    921. 

  921. <tr>
    922. 

  922. <td class="tabledata">Symmetry codes: (ii) <i>x</i>?1/2,
    923. 

  923. <i>y</i>, ?<i>z</i>+1/2.</td>
    924. 

  924. </tr>
    925. 

  925. </table>
    926. 

  926. </div>
    927. 

  927. 

  928. <!-- endtablewraphbondslongdiv --><!-- endcoord --><!-- endadp -->
    929. 

  929. <!-- startgeom --><!-- endgeom -->
    930. 

  930. <div class="tablewraphbondsshort"><a id="hydrogen-bondgeometry1" name="hydrogen-bondgeometry1"/> <span class="heading3"><span class="tablenum"><b>Table 1</b></span><br/>
    931. 

  931. Hydrogen-bond geometry (Å, °)</span>
    932. 

  932. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    933. 

  933. <table style="table-layout:fixed" width="100%" summary="" class="tabledata">
    934. 

  934. <colgroup span="5">
    935. 

  935. <col width="40%"/>
    936. 

  936. <col width="15%"/>
    937. 

  937. <col width="15%"/>
    938. 

  938. <col width="15%"/>
    939. 

  939. <col width="15%"/></colgroup>
    940. 

  940. 

  941. <tr>
    942. 

  942. <td width="40%" class="tabledata">
    943. 

  943. <i>D</i>-H···<i>A</i></td>
    944. 

  944. <td width="15%" class="tabledata"><i>D</i>-H</td>
    945. 

  945. <td width="15%" class="tabledata">H···<i>A</i></td>
    946. 

  946. <td width="15%" class="tabledata">
    947. 

  947. <i>D</i>···<i>A</i></td>
    948. 

  948. <td width="15%" class="tabledata">
    949. 

  949. <i>D</i>-H···<i>A</i></td>
    950. 

  950. </tr>
    951. 

  951. 

  952. <tr>
    953. 

  953. <td width="40%" class="tabledata">N1-H101···Cl1</td>
    954. 

  954. <td width="15%" class="tabledata">0.92</td>
    955. 

  955. <td width="15%" class="tabledata">2.17</td>
    956. 

  956. <td width="15%" class="tabledata">3.091 (3)</td>
    957. 

  957. <td width="15%" class="tabledata">180</td>
    958. 

  958. </tr>
    959. 

  959. 

  960. <tr>
    961. 

  961. <td width="40%" class="tabledata">
    962. 

  962. N1-H102···Cl1<sup>i</sup></td>
    963. 

  963. <td width="15%" class="tabledata">0.92</td>
    964. 

  964. <td width="15%" class="tabledata">2.18</td>
    965. 

  965. <td width="15%" class="tabledata">3.097 (2)</td>
    966. 

  966. <td width="15%" class="tabledata">177</td>
    967. 

  967. </tr>
    968. 

  968. </table>
    969. 

  969. 

  970. <table style="table-layout:fixed" width="100%" class="noborder">
    971. 

  971. <tr>
    972. 

  972. <td class="tabledata">Symmetry codes: (i) <i>x</i>?1/2,
    973. 

  973. <i>y</i>, ?<i>z</i>+1/2.</td>
    974. 

  974. </tr>
    975. 

  975. </table>
    976. 

  976. </div>
    977. 

  977. 

  978. <!-- endtablewraphbondsshortdiv -->
    979. 

  979. </div>
    980. 

  980. 

  981. <!-- enddatablockdiv --><a id="extratables" name="extratables"/>
    982. 

  982. 

  983. 

  984. <div class="acknowledgements"><a id="acknowledgements" name="acknowledgements"/> 
    985. 

  985. 

  986. <div class="heading2">Acknowledgements <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    987. 

  987. </div>
    988. 

  988. 

  989. <!-- endheading2div -->
    990. 

  990. <p>TK thanks the Hanns Seidel Stiftung for a personal grant funded
    991. 

  991. by the German Bundesministerium für Bildung und Forschung.</p>
    992. 

  992. </div>
    993. 

  993. 

  994. <!-- endacknowledgementsdiv -->
    995. 

  995. <div class="references"><a id="references" name="references"/><a class="buttons" title="link to reference list" href="./bi2348bdy.html#References">references</a></div>
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  997. <!-- endreferencesdiv -->
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