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  38. <h1 class="suptitle">supplementary materials</h1>
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  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="./at2638.pdf"><img src="../../../../../graphics/pdfborder.gif" alt="pdf version" align="top" border="0"/></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2638sup1"><img src="../../../../../graphics/cifborder.gif" alt="cif file" align="top" border="0"/></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2638sup1&amp;Qmime=cif">
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  42. <img src="../../../../../graphics/3dviewborder.gif" alt="3d view" align="top" border="0"/></a><a href="./at2638Isup2.hkl"><img src="../../../../../graphics/structurefactorsborder.gif" alt="structure factors" align="top" border="0"/></a><a href="./at2638sup0.html"><img src="../../../../../graphics/supplementarymaterialsborder.gif" alt="supplementary materials" align="top" border="0"/></a><a href="./at2638checkcif.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=nitrophenoxy%20or%20propoxy%20or%20aniline&amp;from=at2638">
    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="./at2638contents.gif" alt="at2638 scheme"/></p>
    46. 

  46. 

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

  48. <p><i>Acta Cryst.</i> (2008). E<b>64</b>,
    49. 

  49. o2110    [ <a title="Open URL link" href="http://dx.doi.org/10.1107/S1600536808032406">doi:10.1107/S1600536808032406</a>
    50. 

  50. ]</p>
    51. 

  51. </div>
    52. 

  52. 

  53. <h3>4-[3-(4-Nitrophenoxy)propoxy]aniline</h3>
    54. 

  54. 

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

  56. L.-M. Zheng</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Wei,%20X.">
    57. 

  57. X. Wei</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Peng,%20X.-R.">
    58. 

  58. X.-R. Peng</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Zeng,%20J.-P.">
    59. 

  59. J.-P. Zeng</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Zhang,%20Y.-Q.">
    60. 

  60. Y.-Q. Zhang</a></h3>
    61. 

  61. 

  62. <div class="abstract"><a id="abstract" name="abstract"/> 
    63. 

  63. 

  64. <div class="heading2">Abstract <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    65. 

  65. </div>
    66. 

  66. 

  67. <!-- endheading2div -->
    68. 

  68. <p>The molecules of the title compound, C<span class="inf"><sub>15</sub></span>H<span class="inf"><sub>16</sub></span>N<span class="inf"><sub>2</sub></span>O<span class="inf"><sub>4</sub></span>, are linked <span class="it"><i>via</i></span> N-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif"/>O hydrogen bonds, forming
    69. 

  69. undulating one-dimensional chains. Adjacent chains are linked by
    70. 

  70. weak C-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif"/><img alt="[pi]" border="0" src="/logos/entities/pi_rmgif.gif"/> interactions, forming a
    71. 

  71. three-dimensional network.</p>
    72. 

  72. </div>
    73. 

  73. 

  74. <!-- endabstractdiv -->
    75. 

  75. <div class="contentslist">
    76. 

  76. <ul>
    77. 

  77. <li class="comment"><a title="Comment" href="#comment">Comment</a></li>
    78. 

  78. 

  79. <li class="relatedliterature"><a title="Related literature" href="#relatedliterature">Related literature</a></li>
    80. 

  80. 

  81. <li class="experimental"><a title="Experimental" href="#experimental">Experimental</a></li>
    82. 

  82. 

  83. <li class="refinement"><a title="Refinement" href="#refinement">Refinement</a></li>
    84. 

  84. 

  85. <li class="computingdetails"><a title="Computing details" href="#computingdetails">Computing details</a></li>
    86. 

  86. 

  87. <li class="figures"><a title="Figures" href="#figures">Figures</a></li>
    88. 

  88. 

  89. <li><a title="(I)" href="#chemicalname1">4-[3-(4-Nitrophenoxy)propoxy]aniline</a> 
    90. 

  90. 

  91. <ul>
    92. 

  92. <li><a title="Crystal data" href="#crystaldata1">Crystal
    93. 

  93. data</a></li>
    94. 

  94. 

  95. <li><a title="Data collection" href="#datacollection1">Data
    96. 

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

  97. 

  98. <li><a title="Refinement data" href="#refinementdata1">Refinement
    99. 

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

  100. 

  101. <li class="specialdetails"><a title="Special details" href="#specialdetails1">Special details</a></li>
    102. 

  102. 

  103. <li class="licoords"><a title="Fractional atomic coordinates" href="#fractionalatomiccoordinates1">Fractional atomic
    104. 

  104. coordinates</a></li>
    105. 

  105. 

  106. <li class="liadps"><a title="Atomic displacement parameters" href="#atomicdisplacement1">Atomic displacement parameters</a></li>
    107. 

  107. 

  108. <li class="ligeomlong"><a title="Geometric parameters" href="#geometricparameters1">Geometric parameters</a></li>
    109. 

  109. 

  110. <li class="lihbondslong"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
    111. 

  111. 

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

  113. </ul>
    114. 

  114. </li>
    115. 

  115. 

  116. <li class="acknowledgements"><a title="Acknowledgements" href="#acknowledgements">Acknowledgements</a></li>
    117. 

  117. 

  118. <li class="publreferences"><a title="References" href="#publreferences">References</a></li>
    119. 

  119. </ul>
    120. 

  120. </div>
    121. 

  121. 

  122. <!-- endcontentslistdiv -->
    123. 

  123. <div class="comment"><a id="comment" name="comment"/> 
    124. 

  124. 

  125. <div class="heading2">Comment <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    126. 

  126. </div>
    127. 

  127. 

  128. <!-- endheading2div -->
    129. 

  129. <p>As part of our ongoing investigation on bibenzene compound, we
    130. 

  130. present the crystal structure of the title compound (I) containing
    131. 

  131. multiple functional groups that can develop strong interactions
    132. 

  132. with cucurbit[<i>n</i>]urils (CB[<i>n</i>]) (Freeman <i>et al.</i>,
    133. 

  133. 1981; Day &amp; Arnold, 2000; Day <i>et al.</i>, 2002; Kim <i>et
    134. 

  134. al.</i>, 2000)</p>
    135. 

  135. 

  136. <p>The crystal structure of (I) is shown in Fig.1. Two phenyl rings
    137. 

  137. were linked by ethereal chain forming a non-coplanar structure and
    138. 

  138. the dihedral angle between two phenyl ring is 26.13 (9)
    139. 

  139. Å. Molecules are linked <i>via</i> N2-H2B···O1
    140. 

  140. hydrogen bonds forming a undulant one-dimensional chains (Fig. 2)
    141. 

  141. and adjacent chains are linked by C-H···<span style="font-family:Times">?</span> interaction forming a
    142. 

  142. three-dimensional framework (Table 1, <i>Cg</i>1 and <i>Cg</i>2 are
    143. 

  143. centroids of the phenyl ring (C1-C6) and (C10-C15),
    144. 

  144. respectively).</p>
    145. 

  145. </div>
    146. 

  146. 

  147. <!-- endcommentdiv -->
    148. 

  148. <div class="relatedliterature"><a id="relatedliterature" name="relatedliterature"/> 
    149. 

  149. 

  150. <div class="heading2">Related literature <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    151. 

  151. </div>
    152. 

  152. 

  153. <!-- endheading2div -->
    154. 

  154. <p>For general background, see: Day &amp; Arnold (2000); Day <i>et
    155. 

  155. al.</i> (2002); Freeman <i>et al.</i> (1981); Kim <i>et al.</i>
    156. 

  156. (2000). <i>Cg</i>1 and <i>Cg</i>2 are the centroids of the C1-C6
    157. 

  157. and C10-C15 phenyl rings, respectively</p>
    158. 

  158. </div>
    159. 

  159. 

  160. <!-- endrelatedliteraturediv -->
    161. 

  161. <div class="experimental"><a id="experimental" name="experimental"/> 
    162. 

  162. 

  163. <div class="heading2">Experimental <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    164. 

  164. </div>
    165. 

  165. 

  166. <!-- endheading2div -->
    167. 

  167. <p><i>P</i>-toluenesulfonyl chloride (7.62 g, 40 mmol) was added
    168. 

  168. slowly, whilst stirring, to a pyridine solution (50 ml) containing
    169. 

  169. 1,3-propanediol (1.52 g, 20 mmol). The mixture was stirred for
    170. 

  170. about 4 h in the range of 268 K - 278 K. Water (40 ml) was added to
    171. 

  171. the resulting solution, the precipitate was collected by
    172. 

  172. filtration, the solid product was crystallized using ethanol. The
    173. 

  173. solid product (6.85 g, 20 mmol) dissolved in DMF (100 ml)
    174. 

  174. containing K<sub>2</sub>CO<sub>3</sub> (2 g), <i>p</i>-nitrophenol
    175. 

  175. (0.54 g, 4 mmol) was added slowly, to the DMF(100 ml) solution, and
    176. 

  176. the mixture was heated at 353 K for 24 h, and then the solvent was
    177. 

  177. removed into water and filtered, the residue was washed with water,
    178. 

  178. and 1,3-bis(-nitrylphenoxy)-propane was obtained. Hydrazine (30
    179. 

  179. g,80%) was added slowly to a stirred solution of ethanol (50 ml)
    180. 

  180. containing 1,4-bis(-nitrylphenoxy)-propane (3.12 g, 10 mmol),
    181. 

  181. FeCl<sub>3</sub>.6H<sub>2</sub>O (0.8 g) and active carbon (1.8 g)
    182. 

  182. at 348 K for 5 h, and then the solvent was filtered, the solid
    183. 

  183. product was crystallized using ethanol, Single crystals of (I) were
    184. 

  184. obtained after a week.</p>
    185. 

  185. </div>
    186. 

  186. 

  187. <!-- endexperimentaldiv -->
    188. 

  188. <div class="refinement"><a id="refinement" name="refinement"/> 
    189. 

  189. 

  190. <div class="heading2">Refinement <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    191. 

  191. </div>
    192. 

  192. 

  193. <!-- endheading2div -->
    194. 

  194. <p>All H atoms were placed in calculated positions and refined as
    195. 

  195. riding, with C-H = 0.97 Å (methylene) and 0.93 Å
    196. 

  196. (aromatic), N-H = 0.861 Å, and <i>U</i><sub>iso</sub>(H) =
    197. 

  197. 1.2<i>U</i><sub>eq</sub>(C,<i>N</i>).</p>
    198. 

  198. </div>
    199. 

  199. 

  200. <!-- endrefinementdiv -->
    201. 

  201. <div class="computingdetails"><a id="computingdetails" name="computingdetails"/> 
    202. 

  202. 

  203. <div class="heading2">Computing details <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    204. 

  204. </div>
    205. 

  205. 

  206. <!-- endheading2div -->
    207. 

  207. <p>Data collection: <i>APEX2</i> (Bruker, 2005); cell refinement:
    208. 

  208. <i>SAINT</i> (Bruker, 2005); data reduction: <i>SAINT</i> (Bruker,
    209. 

  209. 2005); program(s) used to solve structure: <i>SHELXS97</i>
    210. 

  210. (Sheldrick, 2008); program(s) used to refine structure:
    211. 

  211. <i>SHELXL97</i> (Sheldrick, 2008); molecular graphics: <i>ORTEP-3
    212. 

  212. for Windows</i> (Farrugia, 1997); software used to prepare material
    213. 

  213. for publication: <i>WinGX</i> (Farrugia, 1999).</p>
    214. 

  214. </div>
    215. 

  215. 

  216. <!-- endcomputingdetailsdiv -->
    217. 

  217. <div class="schemes"><a href="./at2638scheme1.gif"/></div>
    218. 

  218. 

  219. <!-- endschemesdiv -->
    220. 

  220. <div class="figures"><a id="figures" name="figures"/> 
    221. 

  221. 

  222. <div class="heading2">Figures <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    223. 

  223. </div>
    224. 

  224. 

  225. <!-- endheading2div -->
    226. 

  226. <table style="table-layout:fixed" width="100%" class="nodecs">
    227. 

  227. <colgroup span="2">
    228. 

  228. <col width="110"/>
    229. 

  229. <col/></colgroup>
    230. 

  230. 

  231. <tr>
    232. 

  232. <td class="nodecs" align="center" width="110"><a href="./at2638fig1.html"><img width="100" src="./at2638fig1thm.gif" alt="[Figure 1]" align="middle"/></a> </td>
    233. 

  233. <td class="nodecs" valign="middle">Fig. 1. The molecular structure
    234. 

  234. of (I), showing the atom-labelling scheme. Displacement ellipsoids
    235. 

  235. are drawn at the 30% probability level. </td>
    236. 

  236. </tr>
    237. 

  237. 

  238. <tr>
    239. 

  239. <td class="nodecs" align="center" width="110"><a href="./at2638fig2.html"><img width="100" src="./at2638fig2thm.gif" alt="[Figure 2]" align="middle"/></a> </td>
    240. 

  240. <td class="nodecs" valign="middle">Fig. 2. Packing diagram of (I).
    241. 

  241. Hydrogen bonds are shown as dashed lines. </td>
    242. 

  242. </tr>
    243. 

  243. </table>
    244. 

  244. </div>
    245. 

  245. 

  246. <!-- endfiguresdiv -->
    247. 

  247. <div class="datablock1">
    248. 

  248. <div class="heading2"><a id="chemicalname1" name="chemicalname1"/>4-[3-(4-Nitrophenoxy)propoxy]aniline <span class="toplink"><a class="buttons" href="#top">top</a></span>
    249. 

  249. <!-- endtoplinkspan -->
    250. 

  250. </div>
    251. 

  251. 

  252. <!-- endheading2div -->
    253. 

  253. <div class="tablewrapcrystaldatalong"><a id="crystaldata1" name="crystaldata1"/><span class="heading3">Crystal data</span>
    254. 

  254. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    255. 

  255. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    256. 

  256. <colgroup span="2">
    257. 

  257. <col width="50%"/>
    258. 

  258. <col width="50%"/></colgroup>
    259. 

  259. 

  260. <tr>
    261. 

  261. <td width="50%" class="tabledata">
    262. 

  262. C<sub>15</sub>H<sub>16</sub>N<sub>2</sub>O<sub>4</sub></td>
    263. 

  263. <td width="50%" class="tabledata"><i>F</i><sub>000</sub> =
    264. 

  264. 1216</td>
    265. 

  265. </tr>
    266. 

  266. 

  267. <tr>
    268. 

  268. <td width="50%" class="tabledata"><i>M</i><i><sub>r</sub></i> =
    269. 

  269. 288.30</td>
    270. 

  270. <td width="50%" class="tabledata"><i>D</i><sub>x</sub> = 1.341 Mg
    271. 

  271. m<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
    272. 

  272. </tr>
    273. 

  273. 

  274. <tr>
    275. 

  275. <td width="50%" class="tabledata">Orthorhombic,
    276. 

  276. <i>P</i><i>c</i><i>c</i><i>n</i></td>
    277. 

  277. <td width="50%" class="tabledata">Mo <i>K</i><span style="font-family:Times">?</span> radiation, <span style="font-family:Times">?</span> = 0.71073 Å</td>
    278. 

  278. </tr>
    279. 

  279. 

  280. <tr>
    281. 

  281. <td width="50%" class="tabledata">Hall symbol: -P 2ab 2ac</td>
    282. 

  282. <td width="50%" class="tabledata">Cell parameters from 2509
    283. 

  283. reflections</td>
    284. 

  284. </tr>
    285. 

  285. 

  286. <tr>
    287. 

  287. <td width="50%" class="tabledata"><i>a</i> = 10.808 (8) Å</td>
    288. 

  288. <td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 2.0-25.0º</td>
    289. 

  289. </tr>
    290. 

  290. 

  291. <tr>
    292. 

  292. <td width="50%" class="tabledata"><i>b</i> = 34.79 (3) Å</td>
    293. 

  293. <td width="50%" class="tabledata">µ = 0.10 mm<span style="font-family:Times"><sup>?</sup></span><sup>1</sup></td>
    294. 

  294. </tr>
    295. 

  295. 

  296. <tr>
    297. 

  297. <td width="50%" class="tabledata"><i>c</i> = 7.596 (6) Å</td>
    298. 

  298. <td width="50%" class="tabledata"><i>T</i> = 298 K</td>
    299. 

  299. </tr>
    300. 

  300. 

  301. <tr>
    302. 

  302. <td width="50%" class="tabledata"><i>V</i> = 2857 (4)
    303. 

  303. Å<sup>3</sup></td>
    304. 

  304. <td width="50%" class="tabledata">Prism, brown</td>
    305. 

  305. </tr>
    306. 

  306. 

  307. <tr>
    308. 

  308. <td width="50%" class="tabledata"><i>Z</i> = 8</td>
    309. 

  309. <td width="50%" class="tabledata">0.23 × 0.19 × 0.16
    310. 

  310. mm</td>
    311. 

  311. </tr>
    312. 

  312. </table>
    313. 

  313. 

  314. <!-- endtabledatatable -->
    315. 

  315. </div>
    316. 

  316. 

  317. <!-- endtablewrapcrystaldatalongdiv -->
    318. 

  318. <div class="tablewrapdatacollectionlong"><a id="datacollection1" name="datacollection1"/><span class="heading3">Data
    319. 

  319. collection</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    320. 

  320. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    321. 

  321. <colgroup span="2">
    322. 

  322. <col width="50%"/>
    323. 

  323. <col width="50%"/></colgroup>
    324. 

  324. 

  325. <tr>
    326. 

  326. <td width="50%" class="tabledata">Bruker APEXII CCD
    327. 

  327. area-detector<br/>
    328. 

  328. diffractometer</td>
    329. 

  329. <td width="50%" class="tabledata">2509 independent reflections</td>
    330. 

  330. </tr>
    331. 

  331. 

  332. <tr>
    333. 

  333. <td width="50%" class="tabledata">Radiation source: fine-focus
    334. 

  334. sealed tube</td>
    335. 

  335. <td width="50%" class="tabledata">1554 reflections with <i>I</i>
    336. 

  336. &gt; 2<span style="font-family:Times">?</span>(<i>I</i>)</td>
    337. 

  337. </tr>
    338. 

  338. 

  339. <tr>
    340. 

  340. <td width="50%" class="tabledata">Monochromator: graphite</td>
    341. 

  341. <td width="50%" class="tabledata"><i>R</i><sub>int</sub> =
    342. 

  342. 0.065</td>
    343. 

  343. </tr>
    344. 

  344. 

  345. <tr>
    346. 

  346. <td width="50%" class="tabledata"><i>T</i> = 298 K</td>
    347. 

  347. <td width="50%" class="tabledata"><span style="font-family:Times">?</span><sub>max</sub> =
    348. 

  348. 25.0º</td>
    349. 

  349. </tr>
    350. 

  350. 

  351. <tr>
    352. 

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

  353. <td width="50%" class="tabledata"><span style="font-family:Times">?</span><sub>min</sub> =
    354. 

  354. 2.0º</td>
    355. 

  355. </tr>
    356. 

  356. 

  357. <tr>
    358. 

  358. <td width="50%" class="tabledata">Absorption correction:
    359. 

  359. multi-scan<br/>
    360. 

  360. (SADABS; Bruker, 2005)</td>
    361. 

  361. <td width="50%" class="tabledata"><i>h</i> = <span style="font-family:Times">?</span>12?12</td>
    362. 

  362. </tr>
    363. 

  363. 

  364. <tr>
    365. 

  365. <td width="50%" class="tabledata"><i>T</i><sub>min</sub> = 0.978,
    366. 

  366. <i>T</i><sub>max</sub> = 0.984</td>
    367. 

  367. <td width="50%" class="tabledata"><i>k</i> = <span style="font-family:Times">?</span>37?41</td>
    368. 

  368. </tr>
    369. 

  369. 

  370. <tr>
    371. 

  371. <td width="50%" class="tabledata">17736 measured reflections</td>
    372. 

  372. <td width="50%" class="tabledata"><i>l</i> = <span style="font-family:Times">?</span>8?9</td>
    373. 

  373. </tr>
    374. 

  374. </table>
    375. 

  375. 

  376. <!-- endtabledatatable -->
    377. 

  377. </div>
    378. 

  378. 

  379. <!-- endtablewrapdatacollectionlongdiv -->
    380. 

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

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

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

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

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

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

  386. 

  387. <tr>
    388. 

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

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

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

  391. difference Fourier map</td>
    392. 

  392. </tr>
    393. 

  393. 

  394. <tr>
    395. 

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

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

  397. from neighbouring sites</td>
    398. 

  398. </tr>
    399. 

  399. 

  400. <tr>
    401. 

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

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

  403. 0.046</td>
    404. 

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

  405. constrained</td>
    406. 

  406. </tr>
    407. 

  407. 

  408. <tr>
    409. 

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

  410. 0.126</td>
    411. 

  411. <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>
    412. 

  412. 2</sup>) + (0.0596<i>P</i>)<sup>2</sup>]<br/>
    413. 

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

  414. 2<i>F</i><sub>c</sub><sup>2</sup>)/3</td>
    415. 

  415. </tr>
    416. 

  416. 

  417. <tr>
    418. 

  418. <td width="50%" class="tabledata"><i>S</i> = 1.05</td>
    419. 

  419. <td width="50%" class="tabledata">(?/<span style="font-family:Times">?</span>)<sub>max</sub> = 0.001</td>
    420. 

  420. </tr>
    421. 

  421. 

  422. <tr>
    423. 

  423. <td width="50%" class="tabledata">2509 reflections</td>
    424. 

  424. <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>max</sub> = 0.25 e
    425. 

  425. Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
    426. 

  426. </tr>
    427. 

  427. 

  428. <tr>
    429. 

  429. <td width="50%" class="tabledata">190 parameters</td>
    430. 

  430. <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>min</sub> = <span style="font-family:Times">?</span>0.16 e Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
    431. 

  431. </tr>
    432. 

  432. 

  433. <tr>
    434. 

  434. <td width="50%" class="tabledata">Primary atom site location:
    435. 

  435. structure-invariant direct methods</td>
    436. 

  436. <td width="50%" class="tabledata">Extinction correction: none</td>
    437. 

  437. </tr>
    438. 

  438. </table>
    439. 

  439. 

  440. <!-- endtabledatatable -->
    441. 

  441. </div>
    442. 

  442. 

  443. <!-- endtablewraprefinementdatalongdiv -->
    444. 

  444. <div class="tablewrapcrystaldatashort"><a id="crystaldata1" name="crystaldata1"/><span class="heading3">Crystal data</span>
    445. 

  445. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    446. 

  446. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    447. 

  447. <colgroup span="2">
    448. 

  448. <col width="50%"/>
    449. 

  449. <col width="50%"/></colgroup>
    450. 

  450. 

  451. <tr>
    452. 

  452. <td width="50%" class="tabledata">
    453. 

  453. C<sub>15</sub>H<sub>16</sub>N<sub>2</sub>O<sub>4</sub></td>
    454. 

  454. <td width="50%" class="tabledata"><i>V</i> = 2857 (4)
    455. 

  455. Å<sup>3</sup></td>
    456. 

  456. </tr>
    457. 

  457. 

  458. <tr>
    459. 

  459. <td width="50%" class="tabledata"><i>M</i><i><sub>r</sub></i> =
    460. 

  460. 288.30</td>
    461. 

  461. <td width="50%" class="tabledata"><i>Z</i> = 8</td>
    462. 

  462. </tr>
    463. 

  463. 

  464. <tr>
    465. 

  465. <td width="50%" class="tabledata">Orthorhombic,
    466. 

  466. <i>P</i><i>c</i><i>c</i><i>n</i></td>
    467. 

  467. <td width="50%" class="tabledata">Mo <i>K</i><span style="font-family:Times">?</span></td>
    468. 

  468. </tr>
    469. 

  469. 

  470. <tr>
    471. 

  471. <td width="50%" class="tabledata"><i>a</i> = 10.808 (8) Å</td>
    472. 

  472. <td width="50%" class="tabledata">µ = 0.10 mm<span style="font-family:Times"><sup>?</sup></span><sup>1</sup></td>
    473. 

  473. </tr>
    474. 

  474. 

  475. <tr>
    476. 

  476. <td width="50%" class="tabledata"><i>b</i> = 34.79 (3) Å</td>
    477. 

  477. <td width="50%" class="tabledata"><i>T</i> = 298 K</td>
    478. 

  478. </tr>
    479. 

  479. 

  480. <tr>
    481. 

  481. <td width="50%" class="tabledata"><i>c</i> = 7.596 (6) Å</td>
    482. 

  482. <td width="50%" class="tabledata">0.23 × 0.19 × 0.16
    483. 

  483. mm</td>
    484. 

  484. </tr>
    485. 

  485. </table>
    486. 

  486. 

  487. <!-- endtabledatatable -->
    488. 

  488. </div>
    489. 

  489. 

  490. <!-- endtablewrapcrystaldatashortdiv -->
    491. 

  491. <div class="tablewrapdatacollectionshort"><a id="datacollection1" name="datacollection1"/><span class="heading3">Data
    492. 

  492. collection</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    493. 

  493. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    494. 

  494. <colgroup span="2">
    495. 

  495. <col width="50%"/>
    496. 

  496. <col width="50%"/></colgroup>
    497. 

  497. 

  498. <tr>
    499. 

  499. <td width="50%" class="tabledata">Bruker APEXII CCD
    500. 

  500. area-detector<br/>
    501. 

  501. diffractometer</td>
    502. 

  502. <td width="50%" class="tabledata">2509 independent reflections</td>
    503. 

  503. </tr>
    504. 

  504. 

  505. <tr>
    506. 

  506. <td width="50%" class="tabledata">Absorption correction:
    507. 

  507. multi-scan<br/>
    508. 

  508. (SADABS; Bruker, 2005)</td>
    509. 

  509. <td width="50%" class="tabledata">1554 reflections with <i>I</i>
    510. 

  510. &gt; 2<span style="font-family:Times">?</span>(<i>I</i>)</td>
    511. 

  511. </tr>
    512. 

  512. 

  513. <tr>
    514. 

  514. <td width="50%" class="tabledata"><i>T</i><sub>min</sub> = 0.978,
    515. 

  515. <i>T</i><sub>max</sub> = 0.984</td>
    516. 

  516. <td width="50%" class="tabledata"><i>R</i><sub>int</sub> =
    517. 

  517. 0.065</td>
    518. 

  518. </tr>
    519. 

  519. 

  520. <tr>
    521. 

  521. <td width="50%" class="tabledata">17736 measured reflections</td>
    522. 

  522. <td width="50%" class="tabledata"/>
    523. 

  523. </tr>
    524. 

  524. </table>
    525. 

  525. 

  526. <!-- endtabledatatable -->
    527. 

  527. </div>
    528. 

  528. 

  529. <!-- endtablewrapdatacollectionshortdiv -->
    530. 

  530. <div class="tablewraprefinementdatashort"><a id="refinementdata1" name="refinementdata1"/><span class="heading3">Refinement</span>
    531. 

  531. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    532. 

  532. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    533. 

  533. <colgroup span="2">
    534. 

  534. <col width="50%"/>
    535. 

  535. <col width="50%"/></colgroup>
    536. 

  536. 

  537. <tr>
    538. 

  538. <td width="50%" class="tabledata"><i>R</i>[<i>F</i><sup>2</sup>
    539. 

  539. &gt; 2<span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>)] =
    540. 

  540. 0.046</td>
    541. 

  541. <td width="50%" class="tabledata">190 parameters</td>
    542. 

  542. </tr>
    543. 

  543. 

  544. <tr>
    545. 

  545. <td width="50%" class="tabledata"><i>wR</i>(<i>F</i><sup>2</sup>) =
    546. 

  546. 0.126</td>
    547. 

  547. <td width="50%" class="tabledata">H-atom parameters
    548. 

  548. constrained</td>
    549. 

  549. </tr>
    550. 

  550. 

  551. <tr>
    552. 

  552. <td width="50%" class="tabledata"><i>S</i> = 1.05</td>
    553. 

  553. <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>max</sub> = 0.25 e
    554. 

  554. Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
    555. 

  555. </tr>
    556. 

  556. 

  557. <tr>
    558. 

  558. <td width="50%" class="tabledata">2509 reflections</td>
    559. 

  559. <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>min</sub> = <span style="font-family:Times">?</span>0.16 e Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
    560. 

  560. </tr>
    561. 

  561. </table>
    562. 

  562. 

  563. <!-- endtabledatatable -->
    564. 

  564. </div>
    565. 

  565. 

  566. <!-- endtablewraprefinementdatashortdiv -->
    567. 

  567. <div class="specialdetails"><a id="specialdetails1" name="specialdetails1"/><span class="heading3">Special
    568. 

  568. details</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    569. 

  569. <table style="table-layout:fixed" width="100%" class="tabledata">
    570. 

  570. <tr>
    571. 

  571. <td class="tabledata">
    572. 

  572. <p><b>Geometry</b>. All e.s.d.'s (except the e.s.d. in the
    573. 

  573. dihedral angle between two l.s. planes) are estimated using the
    574. 

  574. full covariance matrix. The cell e.s.d.'s are taken into
    575. 

  575. account individually in the estimation of e.s.d.'s in
    576. 

  576. distances, angles and torsion angles; correlations between
    577. 

  577. e.s.d.'s in cell parameters are only used when they are defined
    578. 

  578. by crystal symmetry. An approximate (isotropic) treatment of cell
    579. 

  579. e.s.d.'s is used for estimating e.s.d.'s involving l.s.
    580. 

  580. planes.</p>
    581. 

  581. </td>
    582. 

  582. </tr>
    583. 

  583. 

  584. <tr>
    585. 

  585. <td class="tabledata">
    586. 

  586. <p><b>Refinement</b>. Refinement of <i>F</i><sup>2</sup> against
    587. 

  587. ALL reflections. The weighted <i>R</i>-factor <i>wR</i> and
    588. 

  588. goodness of fit <i>S</i> are based on <i>F</i><sup>2</sup>,
    589. 

  589. conventional <i>R</i>-factors <i>R</i> are based on <i>F</i>, with
    590. 

  590. <i>F</i> set to zero for negative <i>F</i><sup>2</sup>. The
    591. 

  591. threshold expression of <i>F</i><sup>2</sup> &gt; <span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>) is
    592. 

  592. used only for calculating <i>R</i>-factors(gt) <i>etc</i>. and is
    593. 

  593. not relevant to the choice of reflections for refinement.
    594. 

  594. <i>R</i>-factors based on <i>F</i><sup>2</sup> are statistically
    595. 

  595. about twice as large as those based on <i>F</i>, and <i>R</i>-
    596. 

  596. factors based on ALL data will be even larger.</p>
    597. 

  597. </td>
    598. 

  598. </tr>
    599. 

  599. </table>
    600. 

  600. </div>
    601. 

  601. 

  602. <!-- endspecialdetailsdiv -->
    603. 

  603. <div class="tablewrapcoords"><a id="fractionalatomiccoordinates1" name="fractionalatomiccoordinates1"/> <span class="heading3">Fractional atomic coordinates and isotropic or
    604. 

  604. equivalent isotropic displacement parameters
    605. 

  605. (Å<sup>2</sup>)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span>
    606. 

  606. <!-- endtoplinkspan -->
    607. 

  607. <table style="table-layout:fixed" width="100%" summary="" class="tabledata">
    608. 

  608. <tr>
    609. 

  609. <td class="tabledata"/>
    610. 

  610. <td class="tabledata"><i>x</i></td>
    611. 

  611. <td class="tabledata"><i>y</i></td>
    612. 

  612. <td class="tabledata"><i>z</i></td>
    613. 

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

  614. <i>U</i><sub>iso</sub>*/<i>U</i><sub>eq</sub></td>
    615. 

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

  616. </tr>
    617. 

  617. 

  618. <tr>
    619. 

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

  620. <td class="tabledata">0.3694 (2)</td>
    621. 

  621. <td class="tabledata">0.52612 (6)</td>
    622. 

  622. <td class="tabledata">0.2758 (3)</td>
    623. 

  623. <td class="tabledata">0.0531 (6)</td>
    624. 

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

  625. </tr>
    626. 

  626. 

  627. <tr>
    628. 

  628. <td class="tabledata">C2</td>
    629. 

  629. <td class="tabledata">0.4692 (2)</td>
    630. 

  630. <td class="tabledata">0.54418 (6)</td>
    631. 

  631. <td class="tabledata">0.1976 (3)</td>
    632. 

  632. <td class="tabledata">0.0587 (6)</td>
    633. 

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

  634. </tr>
    635. 

  635. 

  636. <tr>
    637. 

  637. <td class="tabledata">H2</td>
    638. 

  638. <td class="tabledata">0.5427</td>
    639. 

  639. <td class="tabledata">0.5308</td>
    640. 

  640. <td class="tabledata">0.1793</td>
    641. 

  641. <td class="tabledata">0.070*</td>
    642. 

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

  643. </tr>
    644. 

  644. 

  645. <tr>
    646. 

  646. <td class="tabledata">C3</td>
    647. 

  647. <td class="tabledata">0.2592 (2)</td>
    648. 

  648. <td class="tabledata">0.54512 (6)</td>
    649. 

  649. <td class="tabledata">0.3021 (3)</td>
    650. 

  650. <td class="tabledata">0.0575 (6)</td>
    651. 

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

  652. </tr>
    653. 

  653. 

  654. <tr>
    655. 

  655. <td class="tabledata">H3</td>
    656. 

  656. <td class="tabledata">0.1926</td>
    657. 

  657. <td class="tabledata">0.5326</td>
    658. 

  658. <td class="tabledata">0.3541</td>
    659. 

  659. <td class="tabledata">0.069*</td>
    660. 

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

  661. </tr>
    662. 

  662. 

  663. <tr>
    664. 

  664. <td class="tabledata">C4</td>
    665. 

  665. <td class="tabledata">0.4590 (2)</td>
    666. 

  666. <td class="tabledata">0.58237 (6)</td>
    667. 

  667. <td class="tabledata">0.1467 (3)</td>
    668. 

  668. <td class="tabledata">0.0528 (6)</td>
    669. 

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

  670. </tr>
    671. 

  671. 

  672. <tr>
    673. 

  673. <td class="tabledata">H4</td>
    674. 

  674. <td class="tabledata">0.5259</td>
    675. 

  675. <td class="tabledata">0.5949</td>
    676. 

  676. <td class="tabledata">0.0950</td>
    677. 

  677. <td class="tabledata">0.063*</td>
    678. 

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

  679. </tr>
    680. 

  680. 

  681. <tr>
    682. 

  682. <td class="tabledata">C5</td>
    683. 

  683. <td class="tabledata">0.2486 (2)</td>
    684. 

  684. <td class="tabledata">0.58278 (6)</td>
    685. 

  685. <td class="tabledata">0.2507 (3)</td>
    686. 

  686. <td class="tabledata">0.0556 (6)</td>
    687. 

  687. <td class="tabledata"/>
    688. 

  688. </tr>
    689. 

  689. 

  690. <tr>
    691. 

  691. <td class="tabledata">H5</td>
    692. 

  692. <td class="tabledata">0.1743</td>
    693. 

  693. <td class="tabledata">0.5957</td>
    694. 

  694. <td class="tabledata">0.2676</td>
    695. 

  695. <td class="tabledata">0.067*</td>
    696. 

  696. <td class="tabledata"/>
    697. 

  697. </tr>
    698. 

  698. 

  699. <tr>
    700. 

  700. <td class="tabledata">C6</td>
    701. 

  701. <td class="tabledata">0.3483 (2)</td>
    702. 

  702. <td class="tabledata">0.60180 (6)</td>
    703. 

  703. <td class="tabledata">0.1735 (3)</td>
    704. 

  704. <td class="tabledata">0.0468 (5)</td>
    705. 

  705. <td class="tabledata"/>
    706. 

  706. </tr>
    707. 

  707. 

  708. <tr>
    709. 

  709. <td class="tabledata">C7</td>
    710. 

  710. <td class="tabledata">0.4269 (2)</td>
    711. 

  711. <td class="tabledata">0.66196 (6)</td>
    712. 

  712. <td class="tabledata">0.0598 (3)</td>
    713. 

  713. <td class="tabledata">0.0540 (6)</td>
    714. 

  714. <td class="tabledata"/>
    715. 

  715. </tr>
    716. 

  716. 

  717. <tr>
    718. 

  718. <td class="tabledata">H7A</td>
    719. 

  719. <td class="tabledata">0.4487</td>
    720. 

  720. <td class="tabledata">0.6531</td>
    721. 

  721. <td class="tabledata"><span style="font-family:Times">?</span>0.0571</td>
    722. 

  722. <td class="tabledata">0.065*</td>
    723. 

  723. <td class="tabledata"/>
    724. 

  724. </tr>
    725. 

  725. 

  726. <tr>
    727. 

  727. <td class="tabledata">H7B</td>
    728. 

  728. <td class="tabledata">0.4994</td>
    729. 

  729. <td class="tabledata">0.6600</td>
    730. 

  730. <td class="tabledata">0.1346</td>
    731. 

  731. <td class="tabledata">0.065*</td>
    732. 

  732. <td class="tabledata"/>
    733. 

  733. </tr>
    734. 

  734. 

  735. <tr>
    736. 

  736. <td class="tabledata">C8</td>
    737. 

  737. <td class="tabledata">0.3816 (2)</td>
    738. 

  738. <td class="tabledata">0.70308 (6)</td>
    739. 

  739. <td class="tabledata">0.0527 (3)</td>
    740. 

  740. <td class="tabledata">0.0577 (6)</td>
    741. 

  741. <td class="tabledata"/>
    742. 

  742. </tr>
    743. 

  743. 

  744. <tr>
    745. 

  745. <td class="tabledata">H8A</td>
    746. 

  746. <td class="tabledata">0.3102</td>
    747. 

  747. <td class="tabledata">0.7046</td>
    748. 

  748. <td class="tabledata"><span style="font-family:Times">?</span>0.0244</td>
    749. 

  749. <td class="tabledata">0.069*</td>
    750. 

  750. <td class="tabledata"/>
    751. 

  751. </tr>
    752. 

  752. 

  753. <tr>
    754. 

  754. <td class="tabledata">H8B</td>
    755. 

  755. <td class="tabledata">0.3558</td>
    756. 

  756. <td class="tabledata">0.7110</td>
    757. 

  757. <td class="tabledata">0.1695</td>
    758. 

  758. <td class="tabledata">0.069*</td>
    759. 

  759. <td class="tabledata"/>
    760. 

  760. </tr>
    761. 

  761. 

  762. <tr>
    763. 

  763. <td class="tabledata">C9</td>
    764. 

  764. <td class="tabledata">0.4804 (2)</td>
    765. 

  765. <td class="tabledata">0.73000 (5)</td>
    766. 

  766. <td class="tabledata"><span style="font-family:Times">?</span>0.0131 (3)</td>
    767. 

  767. <td class="tabledata">0.0539 (6)</td>
    768. 

  768. <td class="tabledata"/>
    769. 

  769. </tr>
    770. 

  770. 

  771. <tr>
    772. 

  772. <td class="tabledata">H9A</td>
    773. 

  773. <td class="tabledata">0.5580</td>
    774. 

  774. <td class="tabledata">0.7249</td>
    775. 

  775. <td class="tabledata">0.0468</td>
    776. 

  776. <td class="tabledata">0.065*</td>
    777. 

  777. <td class="tabledata"/>
    778. 

  778. </tr>
    779. 

  779. 

  780. <tr>
    781. 

  781. <td class="tabledata">H9B</td>
    782. 

  782. <td class="tabledata">0.4929</td>
    783. 

  783. <td class="tabledata">0.7264</td>
    784. 

  784. <td class="tabledata"><span style="font-family:Times">?</span>0.1384</td>
    785. 

  785. <td class="tabledata">0.065*</td>
    786. 

  786. <td class="tabledata"/>
    787. 

  787. </tr>
    788. 

  788. 

  789. <tr>
    790. 

  790. <td class="tabledata">C10</td>
    791. 

  791. <td class="tabledata">0.5238 (2)</td>
    792. 

  792. <td class="tabledata">0.79809 (6)</td>
    793. 

  793. <td class="tabledata"><span style="font-family:Times">?</span>0.0124 (3)</td>
    794. 

  794. <td class="tabledata">0.0459 (5)</td>
    795. 

  795. <td class="tabledata"/>
    796. 

  796. </tr>
    797. 

  797. 

  798. <tr>
    799. 

  799. <td class="tabledata">C11</td>
    800. 

  800. <td class="tabledata">0.6378 (2)</td>
    801. 

  801. <td class="tabledata">0.79332 (6)</td>
    802. 

  802. <td class="tabledata"><span style="font-family:Times">?</span>0.0955 (3)</td>
    803. 

  803. <td class="tabledata">0.0507 (6)</td>
    804. 

  804. <td class="tabledata"/>
    805. 

  805. </tr>
    806. 

  806. 

  807. <tr>
    808. 

  808. <td class="tabledata">H11</td>
    809. 

  809. <td class="tabledata">0.6630</td>
    810. 

  810. <td class="tabledata">0.7690</td>
    811. 

  811. <td class="tabledata"><span style="font-family:Times">?</span>0.1311</td>
    812. 

  812. <td class="tabledata">0.061*</td>
    813. 

  813. <td class="tabledata"/>
    814. 

  814. </tr>
    815. 

  815. 

  816. <tr>
    817. 

  817. <td class="tabledata">C12</td>
    818. 

  818. <td class="tabledata">0.4878 (2)</td>
    819. 

  819. <td class="tabledata">0.83474 (6)</td>
    820. 

  820. <td class="tabledata">0.0389 (3)</td>
    821. 

  821. <td class="tabledata">0.0493 (6)</td>
    822. 

  822. <td class="tabledata"/>
    823. 

  823. </tr>
    824. 

  824. 

  825. <tr>
    826. 

  826. <td class="tabledata">H12</td>
    827. 

  827. <td class="tabledata">0.4117</td>
    828. 

  828. <td class="tabledata">0.8383</td>
    829. 

  829. <td class="tabledata">0.0935</td>
    830. 

  830. <td class="tabledata">0.059*</td>
    831. 

  831. <td class="tabledata"/>
    832. 

  832. </tr>
    833. 

  833. 

  834. <tr>
    835. 

  835. <td class="tabledata">C13</td>
    836. 

  836. <td class="tabledata">0.7136 (2)</td>
    837. 

  837. <td class="tabledata">0.82491 (6)</td>
    838. 

  838. <td class="tabledata"><span style="font-family:Times">?</span>0.1252 (3)</td>
    839. 

  839. <td class="tabledata">0.0534 (6)</td>
    840. 

  840. <td class="tabledata"/>
    841. 

  841. </tr>
    842. 

  842. 

  843. <tr>
    844. 

  844. <td class="tabledata">H13</td>
    845. 

  845. <td class="tabledata">0.7894</td>
    846. 

  846. <td class="tabledata">0.8214</td>
    847. 

  847. <td class="tabledata"><span style="font-family:Times">?</span>0.1808</td>
    848. 

  848. <td class="tabledata">0.064*</td>
    849. 

  849. <td class="tabledata"/>
    850. 

  850. </tr>
    851. 

  851. 

  852. <tr>
    853. 

  853. <td class="tabledata">C14</td>
    854. 

  854. <td class="tabledata">0.5645 (2)</td>
    855. 

  855. <td class="tabledata">0.86604 (6)</td>
    856. 

  856. <td class="tabledata">0.0094 (3)</td>
    857. 

  857. <td class="tabledata">0.0512 (6)</td>
    858. 

  858. <td class="tabledata"/>
    859. 

  859. </tr>
    860. 

  860. 

  861. <tr>
    862. 

  862. <td class="tabledata">H14</td>
    863. 

  863. <td class="tabledata">0.5393</td>
    864. 

  864. <td class="tabledata">0.8903</td>
    865. 

  865. <td class="tabledata">0.0455</td>
    866. 

  866. <td class="tabledata">0.061*</td>
    867. 

  867. <td class="tabledata"/>
    868. 

  868. </tr>
    869. 

  869. 

  870. <tr>
    871. 

  871. <td class="tabledata">C15</td>
    872. 

  872. <td class="tabledata">0.6788 (2)</td>
    873. 

  873. <td class="tabledata">0.86171 (6)</td>
    874. 

  874. <td class="tabledata"><span style="font-family:Times">?</span>0.0736 (3)</td>
    875. 

  875. <td class="tabledata">0.0487 (5)</td>
    876. 

  876. <td class="tabledata"/>
    877. 

  877. </tr>
    878. 

  878. 

  879. <tr>
    880. 

  880. <td class="tabledata">N1</td>
    881. 

  881. <td class="tabledata">0.3792 (2)</td>
    882. 

  882. <td class="tabledata">0.48636 (6)</td>
    883. 

  883. <td class="tabledata">0.3322 (3)</td>
    884. 

  884. <td class="tabledata">0.0763 (7)</td>
    885. 

  885. <td class="tabledata"/>
    886. 

  886. </tr>
    887. 

  887. 

  888. <tr>
    889. 

  889. <td class="tabledata">N2</td>
    890. 

  890. <td class="tabledata">0.75855 (17)</td>
    891. 

  891. <td class="tabledata">0.89324 (5)</td>
    892. 

  892. <td class="tabledata"><span style="font-family:Times">?</span>0.0993 (3)</td>
    893. 

  893. <td class="tabledata">0.0694 (6)</td>
    894. 

  894. <td class="tabledata"/>
    895. 

  895. </tr>
    896. 

  896. 

  897. <tr>
    898. 

  898. <td class="tabledata">H2A</td>
    899. 

  899. <td class="tabledata">0.8298</td>
    900. 

  900. <td class="tabledata">0.8898</td>
    901. 

  901. <td class="tabledata"><span style="font-family:Times">?</span>0.1474</td>
    902. 

  902. <td class="tabledata">0.083*</td>
    903. 

  903. <td class="tabledata"/>
    904. 

  904. </tr>
    905. 

  905. 

  906. <tr>
    907. 

  907. <td class="tabledata">H2B</td>
    908. 

  908. <td class="tabledata">0.7361</td>
    909. 

  909. <td class="tabledata">0.9159</td>
    910. 

  910. <td class="tabledata"><span style="font-family:Times">?</span>0.0669</td>
    911. 

  911. <td class="tabledata">0.083*</td>
    912. 

  912. <td class="tabledata"/>
    913. 

  913. </tr>
    914. 

  914. 

  915. <tr>
    916. 

  916. <td class="tabledata">O1</td>
    917. 

  917. <td class="tabledata">0.29183 (19)</td>
    918. 

  918. <td class="tabledata">0.47143 (5)</td>
    919. 

  919. <td class="tabledata">0.4107 (3)</td>
    920. 

  920. <td class="tabledata">0.1127 (8)</td>
    921. 

  921. <td class="tabledata"/>
    922. 

  922. </tr>
    923. 

  923. 

  924. <tr>
    925. 

  925. <td class="tabledata">O2</td>
    926. 

  926. <td class="tabledata">0.4737 (2)</td>
    927. 

  927. <td class="tabledata">0.46834 (5)</td>
    928. 

  928. <td class="tabledata">0.3007 (4)</td>
    929. 

  929. <td class="tabledata">0.1200 (9)</td>
    930. 

  930. <td class="tabledata"/>
    931. 

  931. </tr>
    932. 

  932. 

  933. <tr>
    934. 

  934. <td class="tabledata">O3</td>
    935. 

  935. <td class="tabledata">0.32733 (13)</td>
    936. 

  936. <td class="tabledata">0.63919 (4)</td>
    937. 

  937. <td class="tabledata">0.1305 (2)</td>
    938. 

  938. <td class="tabledata">0.0590 (4)</td>
    939. 

  939. <td class="tabledata"/>
    940. 

  940. </tr>
    941. 

  941. 

  942. <tr>
    943. 

  943. <td class="tabledata">O4</td>
    944. 

  944. <td class="tabledata">0.44110 (13)</td>
    945. 

  945. <td class="tabledata">0.76862 (4)</td>
    946. 

  946. <td class="tabledata">0.0214 (2)</td>
    947. 

  947. <td class="tabledata">0.0570 (4)</td>
    948. 

  948. <td class="tabledata"/>
    949. 

  949. </tr>
    950. 

  950. </table>
    951. 

  951. </div>
    952. 

  952. 

  953. <!-- endtablewrapcoordsdiv -->
    954. 

  954. <div class="tablewrapadps"><a id="atomicdisplacement1" name="atomicdisplacement1"/> <span class="heading3">Atomic
    955. 

  955. displacement parameters (Å<sup>2</sup>)</span>
    956. 

  956. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    957. 

  957. <table style="table-layout:fixed" width="100%" summary="" class="tabledata">
    958. 

  958. <tr>
    959. 

  959. <td class="tabledata"/>
    960. 

  960. <td class="tabledata"><i>U</i><sup>11</sup></td>
    961. 

  961. <td class="tabledata"><i>U</i><sup>22</sup></td>
    962. 

  962. <td class="tabledata"><i>U</i><sup>33</sup></td>
    963. 

  963. <td class="tabledata"><i>U</i><sup>12</sup></td>
    964. 

  964. <td class="tabledata"><i>U</i><sup>13</sup></td>
    965. 

  965. <td class="tabledata"><i>U</i><sup>23</sup></td>
    966. 

  966. </tr>
    967. 

  967. 

  968. <tr>
    969. 

  969. <td class="tabledata">C1</td>
    970. 

  970. <td class="tabledata">0.0549 (15)</td>
    971. 

  971. <td class="tabledata">0.0357 (14)</td>
    972. 

  972. <td class="tabledata">0.0687 (15)</td>
    973. 

  973. <td class="tabledata">0.0006 (11)</td>
    974. 

  974. <td class="tabledata"><span style="font-family:Times">?</span>0.0019 (12)</td>
    975. 

  975. <td class="tabledata">0.0067 (11)</td>
    976. 

  976. </tr>
    977. 

  977. 

  978. <tr>
    979. 

  979. <td class="tabledata">C2</td>
    980. 

  980. <td class="tabledata">0.0491 (15)</td>
    981. 

  981. <td class="tabledata">0.0477 (15)</td>
    982. 

  982. <td class="tabledata">0.0793 (17)</td>
    983. 

  983. <td class="tabledata">0.0004 (12)</td>
    984. 

  984. <td class="tabledata">0.0011 (12)</td>
    985. 

  985. <td class="tabledata">0.0025 (12)</td>
    986. 

  986. </tr>
    987. 

  987. 

  988. <tr>
    989. 

  989. <td class="tabledata">C3</td>
    990. 

  990. <td class="tabledata">0.0561 (16)</td>
    991. 

  991. <td class="tabledata">0.0499 (15)</td>
    992. 

  992. <td class="tabledata">0.0664 (15)</td>
    993. 

  993. <td class="tabledata"><span style="font-family:Times">?</span>0.0045 (12)</td>
    994. 

  994. <td class="tabledata">0.0055 (12)</td>
    995. 

  995. <td class="tabledata">0.0072 (12)</td>
    996. 

  996. </tr>
    997. 

  997. 

  998. <tr>
    999. 

  999. <td class="tabledata">C4</td>
    1000. 

  1000. <td class="tabledata">0.0490 (14)</td>
    1001. 

  1001. <td class="tabledata">0.0455 (14)</td>
    1002. 

  1002. <td class="tabledata">0.0640 (15)</td>
    1003. 

  1003. <td class="tabledata"><span style="font-family:Times">?</span>0.0046 (11)</td>
    1004. 

  1004. <td class="tabledata"><span style="font-family:Times">?</span>0.0003 (11)</td>
    1005. 

  1005. <td class="tabledata">0.0053 (11)</td>
    1006. 

  1006. </tr>
    1007. 

  1007. 

  1008. <tr>
    1009. 

  1009. <td class="tabledata">C5</td>
    1010. 

  1010. <td class="tabledata">0.0505 (15)</td>
    1011. 

  1011. <td class="tabledata">0.0487 (15)</td>
    1012. 

  1012. <td class="tabledata">0.0677 (15)</td>
    1013. 

  1013. <td class="tabledata">0.0011 (12)</td>
    1014. 

  1014. <td class="tabledata">0.0070 (12)</td>
    1015. 

  1015. <td class="tabledata">0.0050 (12)</td>
    1016. 

  1016. </tr>
    1017. 

  1017. 

  1018. <tr>
    1019. 

  1019. <td class="tabledata">C6</td>
    1020. 

  1020. <td class="tabledata">0.0545 (14)</td>
    1021. 

  1021. <td class="tabledata">0.0361 (13)</td>
    1022. 

  1022. <td class="tabledata">0.0496 (13)</td>
    1023. 

  1023. <td class="tabledata"><span style="font-family:Times">?</span>0.0013 (11)</td>
    1024. 

  1024. <td class="tabledata"><span style="font-family:Times">?</span>0.0073 (11)</td>
    1025. 

  1025. <td class="tabledata">0.0021 (10)</td>
    1026. 

  1026. </tr>
    1027. 

  1027. 

  1028. <tr>
    1029. 

  1029. <td class="tabledata">C7</td>
    1030. 

  1030. <td class="tabledata">0.0594 (15)</td>
    1031. 

  1031. <td class="tabledata">0.0428 (14)</td>
    1032. 

  1032. <td class="tabledata">0.0598 (14)</td>
    1033. 

  1033. <td class="tabledata"><span style="font-family:Times">?</span>0.0065 (11)</td>
    1034. 

  1034. <td class="tabledata"><span style="font-family:Times">?</span>0.0049 (12)</td>
    1035. 

  1035. <td class="tabledata">0.0052 (10)</td>
    1036. 

  1036. </tr>
    1037. 

  1037. 

  1038. <tr>
    1039. 

  1039. <td class="tabledata">C8</td>
    1040. 

  1040. <td class="tabledata">0.0602 (15)</td>
    1041. 

  1041. <td class="tabledata">0.0445 (14)</td>
    1042. 

  1042. <td class="tabledata">0.0684 (15)</td>
    1043. 

  1043. <td class="tabledata"><span style="font-family:Times">?</span>0.0038 (11)</td>
    1044. 

  1044. <td class="tabledata"><span style="font-family:Times">?</span>0.0088 (12)</td>
    1045. 

  1045. <td class="tabledata">0.0069 (11)</td>
    1046. 

  1046. </tr>
    1047. 

  1047. 

  1048. <tr>
    1049. 

  1049. <td class="tabledata">C9</td>
    1050. 

  1050. <td class="tabledata">0.0666 (16)</td>
    1051. 

  1051. <td class="tabledata">0.0383 (13)</td>
    1052. 

  1052. <td class="tabledata">0.0566 (14)</td>
    1053. 

  1053. <td class="tabledata">0.0025 (11)</td>
    1054. 

  1054. <td class="tabledata"><span style="font-family:Times">?</span>0.0009 (11)</td>
    1055. 

  1055. <td class="tabledata">0.0040 (10)</td>
    1056. 

  1056. </tr>
    1057. 

  1057. 

  1058. <tr>
    1059. 

  1059. <td class="tabledata">C10</td>
    1060. 

  1060. <td class="tabledata">0.0493 (14)</td>
    1061. 

  1061. <td class="tabledata">0.0380 (13)</td>
    1062. 

  1062. <td class="tabledata">0.0504 (12)</td>
    1063. 

  1063. <td class="tabledata">0.0008 (11)</td>
    1064. 

  1064. <td class="tabledata"><span style="font-family:Times">?</span>0.0028 (10)</td>
    1065. 

  1065. <td class="tabledata">0.0031 (10)</td>
    1066. 

  1066. </tr>
    1067. 

  1067. 

  1068. <tr>
    1069. 

  1069. <td class="tabledata">C11</td>
    1070. 

  1070. <td class="tabledata">0.0524 (14)</td>
    1071. 

  1071. <td class="tabledata">0.0404 (13)</td>
    1072. 

  1072. <td class="tabledata">0.0594 (14)</td>
    1073. 

  1073. <td class="tabledata">0.0082 (11)</td>
    1074. 

  1074. <td class="tabledata">0.0000 (12)</td>
    1075. 

  1075. <td class="tabledata"><span style="font-family:Times">?</span>0.0023 (10)</td>
    1076. 

  1076. </tr>
    1077. 

  1077. 

  1078. <tr>
    1079. 

  1079. <td class="tabledata">C12</td>
    1080. 

  1080. <td class="tabledata">0.0513 (14)</td>
    1081. 

  1081. <td class="tabledata">0.0453 (14)</td>
    1082. 

  1082. <td class="tabledata">0.0514 (13)</td>
    1083. 

  1083. <td class="tabledata">0.0054 (11)</td>
    1084. 

  1084. <td class="tabledata">0.0031 (10)</td>
    1085. 

  1085. <td class="tabledata"><span style="font-family:Times">?</span>0.0005 (10)</td>
    1086. 

  1086. </tr>
    1087. 

  1087. 

  1088. <tr>
    1089. 

  1089. <td class="tabledata">C13</td>
    1090. 

  1090. <td class="tabledata">0.0493 (14)</td>
    1091. 

  1091. <td class="tabledata">0.0524 (15)</td>
    1092. 

  1092. <td class="tabledata">0.0584 (14)</td>
    1093. 

  1093. <td class="tabledata">0.0026 (11)</td>
    1094. 

  1094. <td class="tabledata">0.0019 (11)</td>
    1095. 

  1095. <td class="tabledata">0.0001 (11)</td>
    1096. 

  1096. </tr>
    1097. 

  1097. 

  1098. <tr>
    1099. 

  1099. <td class="tabledata">C14</td>
    1100. 

  1100. <td class="tabledata">0.0615 (15)</td>
    1101. 

  1101. <td class="tabledata">0.0391 (13)</td>
    1102. 

  1102. <td class="tabledata">0.0530 (14)</td>
    1103. 

  1103. <td class="tabledata">0.0025 (11)</td>
    1104. 

  1104. <td class="tabledata"><span style="font-family:Times">?</span>0.0022 (12)</td>
    1105. 

  1105. <td class="tabledata"><span style="font-family:Times">?</span>0.0065 (10)</td>
    1106. 

  1106. </tr>
    1107. 

  1107. 

  1108. <tr>
    1109. 

  1109. <td class="tabledata">C15</td>
    1110. 

  1110. <td class="tabledata">0.0500 (14)</td>
    1111. 

  1111. <td class="tabledata">0.0465 (14)</td>
    1112. 

  1112. <td class="tabledata">0.0495 (12)</td>
    1113. 

  1113. <td class="tabledata"><span style="font-family:Times">?</span>0.0027 (11)</td>
    1114. 

  1114. <td class="tabledata"><span style="font-family:Times">?</span>0.0038 (11)</td>
    1115. 

  1115. <td class="tabledata">0.0005 (10)</td>
    1116. 

  1116. </tr>
    1117. 

  1117. 

  1118. <tr>
    1119. 

  1119. <td class="tabledata">N1</td>
    1120. 

  1120. <td class="tabledata">0.0723 (17)</td>
    1121. 

  1121. <td class="tabledata">0.0485 (15)</td>
    1122. 

  1122. <td class="tabledata">0.1081 (18)</td>
    1123. 

  1123. <td class="tabledata">0.0008 (12)</td>
    1124. 

  1124. <td class="tabledata">0.0043 (14)</td>
    1125. 

  1125. <td class="tabledata">0.0138 (12)</td>
    1126. 

  1126. </tr>
    1127. 

  1127. 

  1128. <tr>
    1129. 

  1129. <td class="tabledata">N2</td>
    1130. 

  1130. <td class="tabledata">0.0672 (13)</td>
    1131. 

  1131. <td class="tabledata">0.0544 (13)</td>
    1132. 

  1132. <td class="tabledata">0.0867 (15)</td>
    1133. 

  1133. <td class="tabledata"><span style="font-family:Times">?</span>0.0160 (11)</td>
    1134. 

  1134. <td class="tabledata">0.0080 (11)</td>
    1135. 

  1135. <td class="tabledata"><span style="font-family:Times">?</span>0.0116 (11)</td>
    1136. 

  1136. </tr>
    1137. 

  1137. 

  1138. <tr>
    1139. 

  1139. <td class="tabledata">O1</td>
    1140. 

  1140. <td class="tabledata">0.0956 (16)</td>
    1141. 

  1141. <td class="tabledata">0.0661 (13)</td>
    1142. 

  1142. <td class="tabledata">0.176 (2)</td>
    1143. 

  1143. <td class="tabledata"><span style="font-family:Times">?</span>0.0062 (11)</td>
    1144. 

  1144. <td class="tabledata">0.0244 (15)</td>
    1145. 

  1145. <td class="tabledata">0.0501 (13)</td>
    1146. 

  1146. </tr>
    1147. 

  1147. 

  1148. <tr>
    1149. 

  1149. <td class="tabledata">O2</td>
    1150. 

  1150. <td class="tabledata">0.0921 (15)</td>
    1151. 

  1151. <td class="tabledata">0.0634 (14)</td>
    1152. 

  1152. <td class="tabledata">0.205 (3)</td>
    1153. 

  1153. <td class="tabledata">0.0244 (12)</td>
    1154. 

  1154. <td class="tabledata">0.0344 (16)</td>
    1155. 

  1155. <td class="tabledata">0.0389 (14)</td>
    1156. 

  1156. </tr>
    1157. 

  1157. 

  1158. <tr>
    1159. 

  1159. <td class="tabledata">O3</td>
    1160. 

  1160. <td class="tabledata">0.0557 (9)</td>
    1161. 

  1161. <td class="tabledata">0.0410 (9)</td>
    1162. 

  1162. <td class="tabledata">0.0805 (11)</td>
    1163. 

  1163. <td class="tabledata"><span style="font-family:Times">?</span>0.0021 (7)</td>
    1164. 

  1164. <td class="tabledata"><span style="font-family:Times">?</span>0.0004 (8)</td>
    1165. 

  1165. <td class="tabledata">0.0110 (8)</td>
    1166. 

  1166. </tr>
    1167. 

  1167. 

  1168. <tr>
    1169. 

  1169. <td class="tabledata">O4</td>
    1170. 

  1170. <td class="tabledata">0.0583 (10)</td>
    1171. 

  1171. <td class="tabledata">0.0381 (9)</td>
    1172. 

  1172. <td class="tabledata">0.0745 (11)</td>
    1173. 

  1173. <td class="tabledata">0.0006 (8)</td>
    1174. 

  1174. <td class="tabledata">0.0061 (8)</td>
    1175. 

  1175. <td class="tabledata">0.0040 (7)</td>
    1176. 

  1176. </tr>
    1177. 

  1177. </table>
    1178. 

  1178. </div>
    1179. 

  1179. 

  1180. <!-- endtablewrapadpsdiv -->
    1181. 

  1181. <div class="tablewrapgeomlong"><a id="geometricparameters1" name="geometricparameters1"/> <span class="heading3">Geometric
    1182. 

  1182. parameters (Å, °)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span>
    1183. 

  1183. <!-- endtoplinkspan --><!-- startgeom -->
    1184. 

  1184. <table style="table-layout:fixed" width="100%" summary="" class="tabledata">
    1185. 

  1185. <colgroup span="4">
    1186. 

  1186. <col width="30%"/>
    1187. 

  1187. <col width="20%"/>
    1188. 

  1188. <col width="30%"/>
    1189. 

  1189. <col width="20%"/></colgroup>
    1190. 

  1190. 

  1191. <tr>
    1192. 

  1192. <td width="30%" class="tabledata">C1-C3</td>
    1193. 

  1193. <td width="20%" class="tabledata">1.377 (3)</td>
    1194. 

  1194. <td width="30%" class="tabledata">C9-O4</td>
    1195. 

  1195. <td width="20%" class="tabledata">1.433 (2)</td>
    1196. 

  1196. </tr>
    1197. 

  1197. 

  1198. <tr>
    1199. 

  1199. <td width="30%" class="tabledata">C1-C2</td>
    1200. 

  1200. <td width="20%" class="tabledata">1.383 (3)</td>
    1201. 

  1201. <td width="30%" class="tabledata">C9-H9A</td>
    1202. 

  1202. <td width="20%" class="tabledata">0.9700</td>
    1203. 

  1203. </tr>
    1204. 

  1204. 

  1205. <tr>
    1206. 

  1206. <td width="30%" class="tabledata">C1-N1</td>
    1207. 

  1207. <td width="20%" class="tabledata">1.453 (3)</td>
    1208. 

  1208. <td width="30%" class="tabledata">C9-H9B</td>
    1209. 

  1209. <td width="20%" class="tabledata">0.9700</td>
    1210. 

  1210. </tr>
    1211. 

  1211. 

  1212. <tr>
    1213. 

  1213. <td width="30%" class="tabledata">C2-C4</td>
    1214. 

  1214. <td width="20%" class="tabledata">1.388 (3)</td>
    1215. 

  1215. <td width="30%" class="tabledata">C10-O4</td>
    1216. 

  1216. <td width="20%" class="tabledata">1.385 (2)</td>
    1217. 

  1217. </tr>
    1218. 

  1218. 

  1219. <tr>
    1220. 

  1220. <td width="30%" class="tabledata">C2-H2</td>
    1221. 

  1221. <td width="20%" class="tabledata">0.9300</td>
    1222. 

  1222. <td width="30%" class="tabledata">C10-C12</td>
    1223. 

  1223. <td width="20%" class="tabledata">1.389 (3)</td>
    1224. 

  1224. </tr>
    1225. 

  1225. 

  1226. <tr>
    1227. 

  1227. <td width="30%" class="tabledata">C3-C5</td>
    1228. 

  1228. <td width="20%" class="tabledata">1.372 (3)</td>
    1229. 

  1229. <td width="30%" class="tabledata">C10-C11</td>
    1230. 

  1230. <td width="20%" class="tabledata">1.393 (3)</td>
    1231. 

  1231. </tr>
    1232. 

  1232. 

  1233. <tr>
    1234. 

  1234. <td width="30%" class="tabledata">C3-H3</td>
    1235. 

  1235. <td width="20%" class="tabledata">0.9300</td>
    1236. 

  1236. <td width="30%" class="tabledata">C11-C13</td>
    1237. 

  1237. <td width="20%" class="tabledata">1.390 (3)</td>
    1238. 

  1238. </tr>
    1239. 

  1239. 

  1240. <tr>
    1241. 

  1241. <td width="30%" class="tabledata">C4-C6</td>
    1242. 

  1242. <td width="20%" class="tabledata">1.390 (3)</td>
    1243. 

  1243. <td width="30%" class="tabledata">C11-H11</td>
    1244. 

  1244. <td width="20%" class="tabledata">0.9300</td>
    1245. 

  1245. </tr>
    1246. 

  1246. 

  1247. <tr>
    1248. 

  1248. <td width="30%" class="tabledata">C4-H4</td>
    1249. 

  1249. <td width="20%" class="tabledata">0.9300</td>
    1250. 

  1250. <td width="30%" class="tabledata">C12-C14</td>
    1251. 

  1251. <td width="20%" class="tabledata">1.387 (3)</td>
    1252. 

  1252. </tr>
    1253. 

  1253. 

  1254. <tr>
    1255. 

  1255. <td width="30%" class="tabledata">C5-C6</td>
    1256. 

  1256. <td width="20%" class="tabledata">1.394 (3)</td>
    1257. 

  1257. <td width="30%" class="tabledata">C12-H12</td>
    1258. 

  1258. <td width="20%" class="tabledata">0.9300</td>
    1259. 

  1259. </tr>
    1260. 

  1260. 

  1261. <tr>
    1262. 

  1262. <td width="30%" class="tabledata">C5-H5</td>
    1263. 

  1263. <td width="20%" class="tabledata">0.9300</td>
    1264. 

  1264. <td width="30%" class="tabledata">C13-C15</td>
    1265. 

  1265. <td width="20%" class="tabledata">1.391 (3)</td>
    1266. 

  1266. </tr>
    1267. 

  1267. 

  1268. <tr>
    1269. 

  1269. <td width="30%" class="tabledata">C6-O3</td>
    1270. 

  1270. <td width="20%" class="tabledata">1.361 (3)</td>
    1271. 

  1271. <td width="30%" class="tabledata">C13-H13</td>
    1272. 

  1272. <td width="20%" class="tabledata">0.9300</td>
    1273. 

  1273. </tr>
    1274. 

  1274. 

  1275. <tr>
    1276. 

  1276. <td width="30%" class="tabledata">C7-O3</td>
    1277. 

  1277. <td width="20%" class="tabledata">1.440 (2)</td>
    1278. 

  1278. <td width="30%" class="tabledata">C14-C15</td>
    1279. 

  1279. <td width="20%" class="tabledata">1.394 (3)</td>
    1280. 

  1280. </tr>
    1281. 

  1281. 

  1282. <tr>
    1283. 

  1283. <td width="30%" class="tabledata">C7-C8</td>
    1284. 

  1284. <td width="20%" class="tabledata">1.513 (3)</td>
    1285. 

  1285. <td width="30%" class="tabledata">C14-H14</td>
    1286. 

  1286. <td width="20%" class="tabledata">0.9300</td>
    1287. 

  1287. </tr>
    1288. 

  1288. 

  1289. <tr>
    1290. 

  1290. <td width="30%" class="tabledata">C7-H7A</td>
    1291. 

  1291. <td width="20%" class="tabledata">0.9700</td>
    1292. 

  1292. <td width="30%" class="tabledata">C15-N2</td>
    1293. 

  1293. <td width="20%" class="tabledata">1.409 (3)</td>
    1294. 

  1294. </tr>
    1295. 

  1295. 

  1296. <tr>
    1297. 

  1297. <td width="30%" class="tabledata">C7-H7B</td>
    1298. 

  1298. <td width="20%" class="tabledata">0.9700</td>
    1299. 

  1299. <td width="30%" class="tabledata">N1-O2</td>
    1300. 

  1300. <td width="20%" class="tabledata">1.221 (2)</td>
    1301. 

  1301. </tr>
    1302. 

  1302. 

  1303. <tr>
    1304. 

  1304. <td width="30%" class="tabledata">C8-C9</td>
    1305. 

  1305. <td width="20%" class="tabledata">1.506 (3)</td>
    1306. 

  1306. <td width="30%" class="tabledata">N1-O1</td>
    1307. 

  1307. <td width="20%" class="tabledata">1.232 (3)</td>
    1308. 

  1308. </tr>
    1309. 

  1309. 

  1310. <tr>
    1311. 

  1311. <td width="30%" class="tabledata">C8-H8A</td>
    1312. 

  1312. <td width="20%" class="tabledata">0.9700</td>
    1313. 

  1313. <td width="30%" class="tabledata">N2-H2A</td>
    1314. 

  1314. <td width="20%" class="tabledata">0.8600</td>
    1315. 

  1315. </tr>
    1316. 

  1316. 

  1317. <tr>
    1318. 

  1318. <td width="30%" class="tabledata">C8-H8B</td>
    1319. 

  1319. <td width="20%" class="tabledata">0.9700</td>
    1320. 

  1320. <td width="30%" class="tabledata">N2-H2B</td>
    1321. 

  1321. <td width="20%" class="tabledata">0.8600</td>
    1322. 

  1322. </tr>
    1323. 

  1323. 

  1324. <tr>
    1325. 

  1325. <td width="25%" class="tabledata"/>
    1326. 

  1326. <td width="25%" class="tabledata"/>
    1327. 

  1327. <td width="25%" class="tabledata"/>
    1328. 

  1328. <td width="25%" class="tabledata"/>
    1329. 

  1329. </tr>
    1330. 

  1330. 

  1331. <tr>
    1332. 

  1332. <td width="30%" class="tabledata">C3-C1-C2</td>
    1333. 

  1333. <td width="20%" class="tabledata">121.3 (2)</td>
    1334. 

  1334. <td width="30%" class="tabledata">O4-C9-H9A</td>
    1335. 

  1335. <td width="20%" class="tabledata">110.1</td>
    1336. 

  1336. </tr>
    1337. 

  1337. 

  1338. <tr>
    1339. 

  1339. <td width="30%" class="tabledata">C3-C1-N1</td>
    1340. 

  1340. <td width="20%" class="tabledata">118.6 (2)</td>
    1341. 

  1341. <td width="30%" class="tabledata">C8-C9-H9A</td>
    1342. 

  1342. <td width="20%" class="tabledata">110.1</td>
    1343. 

  1343. </tr>
    1344. 

  1344. 

  1345. <tr>
    1346. 

  1346. <td width="30%" class="tabledata">C2-C1-N1</td>
    1347. 

  1347. <td width="20%" class="tabledata">120.1 (2)</td>
    1348. 

  1348. <td width="30%" class="tabledata">O4-C9-H9B</td>
    1349. 

  1349. <td width="20%" class="tabledata">110.1</td>
    1350. 

  1350. </tr>
    1351. 

  1351. 

  1352. <tr>
    1353. 

  1353. <td width="30%" class="tabledata">C1-C2-C4</td>
    1354. 

  1354. <td width="20%" class="tabledata">119.5 (2)</td>
    1355. 

  1355. <td width="30%" class="tabledata">C8-C9-H9B</td>
    1356. 

  1356. <td width="20%" class="tabledata">110.1</td>
    1357. 

  1357. </tr>
    1358. 

  1358. 

  1359. <tr>
    1360. 

  1360. <td width="30%" class="tabledata">C1-C2-H2</td>
    1361. 

  1361. <td width="20%" class="tabledata">120.2</td>
    1362. 

  1362. <td width="30%" class="tabledata">H9A-C9-H9B</td>
    1363. 

  1363. <td width="20%" class="tabledata">108.4</td>
    1364. 

  1364. </tr>
    1365. 

  1365. 

  1366. <tr>
    1367. 

  1367. <td width="30%" class="tabledata">C4-C2-H2</td>
    1368. 

  1368. <td width="20%" class="tabledata">120.2</td>
    1369. 

  1369. <td width="30%" class="tabledata">O4-C10-C12</td>
    1370. 

  1370. <td width="20%" class="tabledata">116.53 (19)</td>
    1371. 

  1371. </tr>
    1372. 

  1372. 

  1373. <tr>
    1374. 

  1374. <td width="30%" class="tabledata">C5-C3-C1</td>
    1375. 

  1375. <td width="20%" class="tabledata">119.3 (2)</td>
    1376. 

  1376. <td width="30%" class="tabledata">O4-C10-C11</td>
    1377. 

  1377. <td width="20%" class="tabledata">124.51 (19)</td>
    1378. 

  1378. </tr>
    1379. 

  1379. 

  1380. <tr>
    1381. 

  1381. <td width="30%" class="tabledata">C5-C3-H3</td>
    1382. 

  1382. <td width="20%" class="tabledata">120.4</td>
    1383. 

  1383. <td width="30%" class="tabledata">C12-C10-C11</td>
    1384. 

  1384. <td width="20%" class="tabledata">119.0 (2)</td>
    1385. 

  1385. </tr>
    1386. 

  1386. 

  1387. <tr>
    1388. 

  1388. <td width="30%" class="tabledata">C1-C3-H3</td>
    1389. 

  1389. <td width="20%" class="tabledata">120.4</td>
    1390. 

  1390. <td width="30%" class="tabledata">C13-C11-C10</td>
    1391. 

  1391. <td width="20%" class="tabledata">120.0 (2)</td>
    1392. 

  1392. </tr>
    1393. 

  1393. 

  1394. <tr>
    1395. 

  1395. <td width="30%" class="tabledata">C2-C4-C6</td>
    1396. 

  1396. <td width="20%" class="tabledata">119.6 (2)</td>
    1397. 

  1397. <td width="30%" class="tabledata">C13-C11-H11</td>
    1398. 

  1398. <td width="20%" class="tabledata">120.0</td>
    1399. 

  1399. </tr>
    1400. 

  1400. 

  1401. <tr>
    1402. 

  1402. <td width="30%" class="tabledata">C2-C4-H4</td>
    1403. 

  1403. <td width="20%" class="tabledata">120.2</td>
    1404. 

  1404. <td width="30%" class="tabledata">C10-C11-H11</td>
    1405. 

  1405. <td width="20%" class="tabledata">120.0</td>
    1406. 

  1406. </tr>
    1407. 

  1407. 

  1408. <tr>
    1409. 

  1409. <td width="30%" class="tabledata">C6-C4-H4</td>
    1410. 

  1410. <td width="20%" class="tabledata">120.2</td>
    1411. 

  1411. <td width="30%" class="tabledata">C14-C12-C10</td>
    1412. 

  1412. <td width="20%" class="tabledata">120.5 (2)</td>
    1413. 

  1413. </tr>
    1414. 

  1414. 

  1415. <tr>
    1416. 

  1416. <td width="30%" class="tabledata">C3-C5-C6</td>
    1417. 

  1417. <td width="20%" class="tabledata">120.6 (2)</td>
    1418. 

  1418. <td width="30%" class="tabledata">C14-C12-H12</td>
    1419. 

  1419. <td width="20%" class="tabledata">119.7</td>
    1420. 

  1420. </tr>
    1421. 

  1421. 

  1422. <tr>
    1423. 

  1423. <td width="30%" class="tabledata">C3-C5-H5</td>
    1424. 

  1424. <td width="20%" class="tabledata">119.7</td>
    1425. 

  1425. <td width="30%" class="tabledata">C10-C12-H12</td>
    1426. 

  1426. <td width="20%" class="tabledata">119.7</td>
    1427. 

  1427. </tr>
    1428. 

  1428. 

  1429. <tr>
    1430. 

  1430. <td width="30%" class="tabledata">C6-C5-H5</td>
    1431. 

  1431. <td width="20%" class="tabledata">119.7</td>
    1432. 

  1432. <td width="30%" class="tabledata">C11-C13-C15</td>
    1433. 

  1433. <td width="20%" class="tabledata">121.5 (2)</td>
    1434. 

  1434. </tr>
    1435. 

  1435. 

  1436. <tr>
    1437. 

  1437. <td width="30%" class="tabledata">O3-C6-C4</td>
    1438. 

  1438. <td width="20%" class="tabledata">124.99 (19)</td>
    1439. 

  1439. <td width="30%" class="tabledata">C11-C13-H13</td>
    1440. 

  1440. <td width="20%" class="tabledata">119.3</td>
    1441. 

  1441. </tr>
    1442. 

  1442. 

  1443. <tr>
    1444. 

  1444. <td width="30%" class="tabledata">O3-C6-C5</td>
    1445. 

  1445. <td width="20%" class="tabledata">115.26 (19)</td>
    1446. 

  1446. <td width="30%" class="tabledata">C15-C13-H13</td>
    1447. 

  1447. <td width="20%" class="tabledata">119.3</td>
    1448. 

  1448. </tr>
    1449. 

  1449. 

  1450. <tr>
    1451. 

  1451. <td width="30%" class="tabledata">C4-C6-C5</td>
    1452. 

  1452. <td width="20%" class="tabledata">119.8 (2)</td>
    1453. 

  1453. <td width="30%" class="tabledata">C12-C14-C15</td>
    1454. 

  1454. <td width="20%" class="tabledata">121.17 (19)</td>
    1455. 

  1455. </tr>
    1456. 

  1456. 

  1457. <tr>
    1458. 

  1458. <td width="30%" class="tabledata">O3-C7-C8</td>
    1459. 

  1459. <td width="20%" class="tabledata">106.95 (18)</td>
    1460. 

  1460. <td width="30%" class="tabledata">C12-C14-H14</td>
    1461. 

  1461. <td width="20%" class="tabledata">119.4</td>
    1462. 

  1462. </tr>
    1463. 

  1463. 

  1464. <tr>
    1465. 

  1465. <td width="30%" class="tabledata">O3-C7-H7A</td>
    1466. 

  1466. <td width="20%" class="tabledata">110.3</td>
    1467. 

  1467. <td width="30%" class="tabledata">C15-C14-H14</td>
    1468. 

  1468. <td width="20%" class="tabledata">119.4</td>
    1469. 

  1469. </tr>
    1470. 

  1470. 

  1471. <tr>
    1472. 

  1472. <td width="30%" class="tabledata">C8-C7-H7A</td>
    1473. 

  1473. <td width="20%" class="tabledata">110.3</td>
    1474. 

  1474. <td width="30%" class="tabledata">C13-C15-C14</td>
    1475. 

  1475. <td width="20%" class="tabledata">117.81 (19)</td>
    1476. 

  1476. </tr>
    1477. 

  1477. 

  1478. <tr>
    1479. 

  1479. <td width="30%" class="tabledata">O3-C7-H7B</td>
    1480. 

  1480. <td width="20%" class="tabledata">110.3</td>
    1481. 

  1481. <td width="30%" class="tabledata">C13-C15-N2</td>
    1482. 

  1482. <td width="20%" class="tabledata">120.8 (2)</td>
    1483. 

  1483. </tr>
    1484. 

  1484. 

  1485. <tr>
    1486. 

  1486. <td width="30%" class="tabledata">C8-C7-H7B</td>
    1487. 

  1487. <td width="20%" class="tabledata">110.3</td>
    1488. 

  1488. <td width="30%" class="tabledata">C14-C15-N2</td>
    1489. 

  1489. <td width="20%" class="tabledata">121.4 (2)</td>
    1490. 

  1490. </tr>
    1491. 

  1491. 

  1492. <tr>
    1493. 

  1493. <td width="30%" class="tabledata">H7A-C7-H7B</td>
    1494. 

  1494. <td width="20%" class="tabledata">108.6</td>
    1495. 

  1495. <td width="30%" class="tabledata">O2-N1-O1</td>
    1496. 

  1496. <td width="20%" class="tabledata">121.3 (…
    1497.