/html/4/9/7/497722bd-a75f-4369-ac30-321fac1cfa70/suppText.html

https://bitbucket.org/petermr/crystaleyetestdata · HTML · 5537 lines · 4778 code · 709 blank · 50 comment · 0 complexity · 0e056e50d2294f738476cabd9c42faa7 MD5 · raw file

Large files are truncated click here to view the full file

    

  1. <?xml version="1.0" encoding="UTF-8"?>

    2. 

  2. <html cmlx:fileId="C:\Users\pm286\workspace\crystaleyeTestData\html\4\9\7\497722bd-a75f-4369-ac30-321fac1cfa70\suppText.html" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx">
    3. 

  3. <head>
    4. 

  4. <meta name="generator" content="HTML Tidy, see www.w3.org"/>
    5. 

  5. <title>(IUCr) Crystallography Journals Online - supplementary
    6. 

  6. material</title>
    7. 

  7. <meta name="copyright" content="© International Union of Crystallography 2008"/>
    8. 

  8. <style type="text/css">
    9. 

  9.     
    10. 

  10.          <!--/* <![CDATA[ */
    11. 

  11.       a {color:#000066; text-decoration: none;}
    12. 

  12.       a:hover {color:#000000; text-decoration: underline;}
    13. 

  13.           .bluetable {border: 2px solid #99ccff;}
    14. 

  14.           .openurllink {position: absolute; right: 1.0em;} 
    15. 

  15.           h1, h2, h3 {margin-top: 0em; margin-bottom: 0.5em;padding: 0em;}
    16. 

  16.          /* ]]> */-->
    17. 

  17. </style>
    18. 

  18. 

  19. <script language="JavaScript" src="http://journals.iucr.org/javascript/scripts.js" type="text/javascript">
    20. 

  20. </script>
    21. 

  21. 

  22. <script src="http://www.google-analytics.com/urchin.js" type="text/javascript">
    23. 

  23. </script>
    24. 

  24. 

  25. <script type="text/javascript">
    26. 

  26. _uacct = "UA-187984-3";
    27. 

  27. urchinTracker();
    28. 

  28. </script>
    29. 

  29. 

  30. <link href="../../../../../styles/publcif.css" rel="stylesheet" type="text/css"/>
    31. 

  31. </head>
    32. 

  32. <body bgcolor="#FFFFFF" text="#000000">
    33. 

  33. <a id="top" name="top"/>
    34. 

  34. <h1 class="suptitle">supplementary materials</h1>
    35. 

  35. 

  36. <br/>
    37. 

  37. <div class="buttonlinks"><a href="./index.html" target="_parent"><img src="../../../../../graphics/htmlborder.gif" alt="HTML version" align="top" border="0"/></a><a href="./bi2319.pdf"><img src="../../../../../graphics/pdfborder.gif" alt="pdf version" align="top" border="0"/></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?bi2319sup1"><img src="../../../../../graphics/cifborder.gif" alt="cif file" align="top" border="0"/></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?bi2319sup1&amp;Qmime=cif">
    38. 

  38. <img src="../../../../../graphics/3dviewborder.gif" alt="3d view" align="top" border="0"/></a><a href="./bi2319Isup2.hkl"><img src="../../../../../graphics/structurefactorsborder.gif" alt="structure factors" align="top" border="0"/></a><a href="./bi2319sup0.html"><img src="../../../../../graphics/supplementarymaterialsborder.gif" alt="supplementary materials" align="top" border="0"/></a><a href="./bi2319checkcif.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=ethyl%20or%20hydroxyphenyl%20or%20oxo%20or%20(tetrahydropyrimidine%20and%20carboxylate)&amp;from=bi2319">
    39. 

  39. <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>
    40. 

  40. 

  41. <p class="scheme"><img src="./bi2319contents.gif" alt="bi2319 scheme"/></p>
    42. 

  42. 

  43. <div class="bibline">
    44. 

  44. <p><i>Acta Cryst.</i> (2008). E<b>64</b>,
    45. 

  45. o2488-o2489    [ <a title="Open URL link" href="http://dx.doi.org/10.1107/S1600536808039548">doi:10.1107/S1600536808039548</a>
    46. 

  46. ]</p>
    47. 

  47. </div>
    48. 

  48. 

  49. <h3>Ethyl
    50. 

  50. 4-(4-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
    51. 

  51. monohydrate</h3>
    52. 

  52. 

  53. <h3><a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Das,%20U.">
    54. 

  54. U. Das</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Chheda,%20S.B.">
    55. 

  55. S. B. Chheda</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Pednekar,%20S.R.">
    56. 

  56. S. R. Pednekar</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Karambelkar,%20N.P.">
    57. 

  57. N. P. Karambelkar</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Guru%20Row,%20T.N.">
    58. 

  58. T. N. . Guru Row</a></h3>
    59. 

  59. 

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

  61. 

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

  63. </div>
    64. 

  64. 

  65. <!-- endheading2div -->
    66. 

  66. <p>There are three formula units in the asymmetric unit of the
    67. 

  67. title compound, C<span class="inf"><sub>14</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>·H<span class="inf"><sub>2</sub></span>O. Molecules are linked by N-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif"/>O
    68. 

  68. hydrogen bonds into dimers with the common <span class="it"><i>R</i></span><span class="inf"><sub>2</sub></span><span class="sup"><sup>2</sup></span>(8) graph-set motif. Between dimers,
    69. 

  69. single N-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif"/>O hydrogen bonds are formed
    70. 

  70. between the other N-H group of each pyrimidine ring and the
    71. 

  71. hydroxyl groups. The water molecules accept O-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif"/>O hydrogen bonds
    72. 

  72. from the hydroxyl groups and donate hydrogen bonds to the ester
    73. 

  73. groups.</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">Ethyl
    92. 

  92. 4-(4-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
    93. 

  93. monohydrate</a> 
    94. 

  94. 

  95. <ul>
    96. 

  96. <li><a title="Crystal data" href="#crystaldata1">Crystal
    97. 

  97. data</a></li>
    98. 

  98. 

  99. <li><a title="Data collection" href="#datacollection1">Data
    100. 

  100. collection</a></li>
    101. 

  101. 

  102. <li><a title="Refinement data" href="#refinementdata1">Refinement
    103. 

  103. data</a></li>
    104. 

  104. 

  105. <li class="specialdetails"><a title="Special details" href="#specialdetails1">Special details</a></li>
    106. 

  106. 

  107. <li class="licoords"><a title="Fractional atomic coordinates" href="#fractionalatomiccoordinates1">Fractional atomic
    108. 

  108. coordinates</a></li>
    109. 

  109. 

  110. <li class="liadps"><a title="Atomic displacement parameters" href="#atomicdisplacement1">Atomic displacement parameters</a></li>
    111. 

  111. 

  112. <li class="ligeomlong"><a title="Geometric parameters" href="#geometricparameters1">Geometric parameters</a></li>
    113. 

  113. 

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

  115. 

  116. <li class="lihbondsshort"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
    117. 

  117. </ul>
    118. 

  118. </li>
    119. 

  119. 

  120. <li class="acknowledgements"><a title="Acknowledgements" href="#acknowledgements">Acknowledgements</a></li>
    121. 

  121. 

  122. <li class="publreferences"><a title="References" href="#publreferences">References</a></li>
    123. 

  123. </ul>
    124. 

  124. </div>
    125. 

  125. 

  126. <!-- endcontentslistdiv -->
    127. 

  127. <div class="comment"><a id="comment" name="comment"/> 
    128. 

  128. 

  129. <div class="heading2">Comment <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    130. 

  130. </div>
    131. 

  131. 

  132. <!-- endheading2div -->
    133. 

  133. <p>Heterocyclic compounds containing the pyrimidine subunit have
    134. 

  134. been found to have strong bioactivity especially as calcium
    135. 

  135. antagonists. In addition, some of these compounds have also been
    136. 

  136. found to exhibit antihypertensive, antiviral, anti-tumor,
    137. 

  137. antibacterial and anti-inflammatory activity. They can also be
    138. 

  138. potentially used in prevention of coronary artery spasm (Kappe,
    139. 

  139. 2000). The title compound has been synthesized using a Biginelli
    140. 

  140. reaction (Biginelli, 1891), a century-old multi-component reaction
    141. 

  141. (MCR) used to design alkaloids with dihydropyrimidine cores (List,
    142. 

  142. 2006; Mabry &amp; Ganem, 2006).</p>
    143. 

  143. 

  144. <p>The compound crystallizes in space group
    145. 

  145. <i>P</i>2<sub>1</sub>/<i>c</i> with an unusual <i>Z</i> value of
    146. 

  146. 12. A search of the Cambridge Structural Database (CSD) yielded
    147. 

  147. only 275 structures having <i>Z</i> = 12, which is less than 0.5%
    148. 

  148. of the 75,822 <i>P</i>2<sub>1</sub>/<i>c</i> structures. In each
    149. 

  149. molecule in the asymmetric unit (Fig. 1), the tetrahydropyrimidine
    150. 

  150. ring adopts a twist boat conformation [C29-N2-C30-C24 =
    151. 

  151. -13.09°, C8-N4-C23-C32 = -14.55°, C38-N6-C33-C37 =
    152. 

  152. 14.90°, C29-N1-C9-C24 = -21.8°, C8-N3-C34-C32 =
    153. 

  153. -31.09°, C38-N5-C52-C37 = 28.07°]. The C-N bond lengths
    154. 

  154. in the tetrahydropyrimidine ring (1.327 (3) to 1.473 (3)
    155. 

  155. Å) are in accordance with those in similar structures. The
    156. 

  156. mean plane of the pyrimidine ring is nearly perpendicular to the
    157. 

  157. phenyl ring [C37-C52-N5 = 110.05°, C14-C34-N3 = 110.25°,
    158. 

  158. C18-C9-N1 = 110.38°].</p>
    159. 

  159. 

  160. <p>The structure contains extensive intermolecular
    161. 

  161. N-H···O hydrogen bonding (see Table). Atom N2 acts
    162. 

  162. as a hydrogen-bond donor to O2 to form a centrosymmetric dimer
    163. 

  163. centered at (1/2,1/2,1/2) with the common
    164. 

  164. <i>R</i><sub>2</sub><sup>2</sup>(8) graph-set motif. Atom N6 acts
    165. 

  165. as a hydrogen-bond donor to O6 and N4 acts as a donor to O10 to
    166. 

  166. form another dimeric <i>R</i><sub>2</sub><sup>2</sup>(8) motif.
    167. 

  167. However, such <i>R</i><sub>2</sub><sup>2</sup>(8) motifs are not
    168. 

  168. generated <i>via</i> N1, N3 and N5. Instead, these N atoms form
    169. 

  169. single N-H···O hydrogen bonds to hydroxyl groups: N1
    170. 

  170. to O5, N3 to O9 and N5 to O1.</p>
    171. 

  171. </div>
    172. 

  172. 

  173. <!-- endcommentdiv -->
    174. 

  174. <div class="relatedliterature"><a id="relatedliterature" name="relatedliterature"/> 
    175. 

  175. 

  176. <div class="heading2">Related literature <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    177. 

  177. </div>
    178. 

  178. 

  179. <!-- endheading2div -->
    180. 

  180. <p>For background literature concerning pyrimidine compounds and
    181. 

  181. for synthesis details, see: Kappe (2000); Biginelli (1891); List
    182. 

  182. (2006); Mabry &amp; Ganem (2006).</p>
    183. 

  183. </div>
    184. 

  184. 

  185. <!-- endrelatedliteraturediv -->
    186. 

  186. <div class="experimental"><a id="experimental" name="experimental"/> 
    187. 

  187. 

  188. <div class="heading2">Experimental <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    189. 

  189. </div>
    190. 

  190. 

  191. <!-- endheading2div -->
    192. 

  192. <p>4-Hydroxybenzaldehyde (0.01 mol), ethyl acetoacetate (0.01 mol),
    193. 

  193. urea (0.02 mol) and <i>p</i>-TSA (0.002 mol) were ground for 4-5
    194. 

  194. min using a mortar and pestle. The initial syrupy reaction mixture
    195. 

  195. solidified within 15 min. The solid was filtered, washed and
    196. 

  196. recrystallized from a water-acetic acid mixture (yield 95%, m.p.
    197. 

  197. 509-511 K).</p>
    198. 

  198. 

  199. <p><sup>1</sup>H NMR (DMSO):<span style="font-family:Times">?</span> 6.66 (<i>d</i>, 2H), 7.02
    200. 

  200. (<i>d</i>, 2H), 1.07 (<i>t</i>, 2H), 3.98 (<i>q</i>, 2 H), 2.23
    201. 

  201. (<i>s</i>, 3 H), 5.08 (<i>s</i>, 1 H), 7.58 (<i>s</i>, 1H), 9.08
    202. 

  202. (<i>s</i>, 1H), 9.30 (<i>s</i>, 1H).</p>
    203. 

  203. </div>
    204. 

  204. 

  205. <!-- endexperimentaldiv -->
    206. 

  206. <div class="refinement"><a id="refinement" name="refinement"/> 
    207. 

  207. 

  208. <div class="heading2">Refinement <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    209. 

  209. </div>
    210. 

  210. 

  211. <!-- endheading2div -->
    212. 

  212. <p>H atoms bound to C atoms were placed geometrically and allowed
    213. 

  213. to ride during subsequent refinement with C-H =
    214. 

  214. 0.93 (3)-0.98 (3) Å and <i>U</i><sub>iso</sub>(H) =
    215. 

  215. 1.2 or 1.5 <i>U</i><sub>eq</sub>(C). H atoms of the hydroxyl groups
    216. 

  216. were placed geometrically with C-H = 0.82 Å and allowed to
    217. 

  217. rotate around the C-O bond with <i>U</i><sub>iso</sub>(H) = 1.5
    218. 

  218. <i>U</i><sub>eq</sub>(O). H atoms of the water molecules were
    219. 

  219. located in difference Fourier maps and refined freely with
    220. 

  220. isotropic displacement parameters.</p>
    221. 

  221. </div>
    222. 

  222. 

  223. <!-- endrefinementdiv -->
    224. 

  224. <div class="computingdetails"><a id="computingdetails" name="computingdetails"/> 
    225. 

  225. 

  226. <div class="heading2">Computing details <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    227. 

  227. </div>
    228. 

  228. 

  229. <!-- endheading2div -->
    230. 

  230. <p>Data collection: <i>SMART</i> (Bruker, 2004); cell refinement:
    231. 

  231. <i>SAINT</i> (Bruker, 2004); data reduction: <i>SAINT</i> (Bruker,
    232. 

  232. 2004); program(s) used to solve structure: <i>SHELXS97</i>
    233. 

  233. (Sheldrick, 2008); program(s) used to refine structure:
    234. 

  234. <i>SHELXL97</i> (Sheldrick, 2008); molecular graphics: <i>ORTEP-3
    235. 

  235. for Windows</i> (Farrugia, 1999) and <i>CAMERON</i> (Watkin <i>et
    236. 

  236. al.</i>, 1993); software used to prepare material for publication:
    237. 

  237. <i>PLATON</i> (Spek, 2003).</p>
    238. 

  238. </div>
    239. 

  239. 

  240. <!-- endcomputingdetailsdiv -->
    241. 

  241. <div class="schemes"><a href="./bi2319scheme1.gif"/></div>
    242. 

  242. 

  243. <!-- endschemesdiv -->
    244. 

  244. <div class="figures"><a id="figures" name="figures"/> 
    245. 

  245. 

  246. <div class="heading2">Figures <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    247. 

  247. </div>
    248. 

  248. 

  249. <!-- endheading2div -->
    250. 

  250. <table style="table-layout:fixed" width="100%" class="nodecs">
    251. 

  251. <colgroup span="2">
    252. 

  252. <col width="110"/>
    253. 

  253. <col/></colgroup>
    254. 

  254. 

  255. <tr>
    256. 

  256. <td class="nodecs" align="center" width="110"><a href="./bi2319fig1.html"><img width="100" src="./bi2319fig1thm.gif" alt="[Figure 1]" align="middle"/></a> </td>
    257. 

  257. <td class="nodecs" valign="middle">Fig. 1. The asymmetric unit of
    258. 

  258. the title compound with displacement ellipsoids drawn at the 50%
    259. 

  259. probability level. H atoms are omitted. </td>
    260. 

  260. </tr>
    261. 

  261. 

  262. <tr>
    263. 

  263. <td class="nodecs" align="center" width="110"><a href="./bi2319fig2.html"><img width="100" src="./bi2319fig2thm.gif" alt="[Figure 2]" align="middle"/></a> </td>
    264. 

  264. <td class="nodecs" valign="middle">Fig. 2. Partial packing diagram
    265. 

  265. showing the <i>R</i><sub>2</sub><sup>2</sup>(8) motifs formed by
    266. 

  266. N-H···O hydrogen bonds. </td>
    267. 

  267. </tr>
    268. 

  268. </table>
    269. 

  269. </div>
    270. 

  270. 

  271. <!-- endfiguresdiv -->
    272. 

  272. <div class="datablock1">
    273. 

  273. <div class="heading2"><a id="chemicalname1" name="chemicalname1"/>Ethyl
    274. 

  274. 4-(4-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
    275. 

  275. monohydrate <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    276. 

  276. </div>
    277. 

  277. 

  278. <!-- endheading2div -->
    279. 

  279. <div class="tablewrapcrystaldatalong"><a id="crystaldata1" name="crystaldata1"/><span class="heading3">Crystal data</span>
    280. 

  280. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    281. 

  281. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    282. 

  282. <colgroup span="2">
    283. 

  283. <col width="50%"/>
    284. 

  284. <col width="50%"/></colgroup>
    285. 

  285. 

  286. <tr>
    287. 

  287. <td width="50%" class="tabledata">
    288. 

  288. C<sub>14</sub>H<sub>16</sub>N<sub>2</sub>O<sub>4</sub>·H<sub>2</sub>O</td>
    289. 

  289. <td width="50%" class="tabledata"><i>F</i><sub>000</sub> =
    290. 

  290. 1872</td>
    291. 

  291. </tr>
    292. 

  292. 

  293. <tr>
    294. 

  294. <td width="50%" class="tabledata"><i>M</i><i><sub>r</sub></i> =
    295. 

  295. 294.30</td>
    296. 

  296. <td width="50%" class="tabledata"><i>D</i><sub>x</sub> = 1.364 Mg
    297. 

  297. m<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
    298. 

  298. </tr>
    299. 

  299. 

  300. <tr>
    301. 

  301. <td width="50%" class="tabledata">Monoclinic,
    302. 

  302. <i>P</i>2<sub>1</sub>/<i>c</i></td>
    303. 

  303. <td width="50%" class="tabledata">Mo <i>K</i><span style="font-family:Times">?</span> radiation<br/>
    304. 

  304. <span style="font-family:Times">?</span> = 0.71073 Å</td>
    305. 

  305. </tr>
    306. 

  306. 

  307. <tr>
    308. 

  308. <td width="50%" class="tabledata">Hall symbol: -P 2ybc</td>
    309. 

  309. <td width="50%" class="tabledata">Cell parameters from 1328
    310. 

  310. reflections</td>
    311. 

  311. </tr>
    312. 

  312. 

  313. <tr>
    314. 

  314. <td width="50%" class="tabledata"><i>a</i> = 11.1583 (15)
    315. 

  315. Å</td>
    316. 

  316. <td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 1.8-26.0º</td>
    317. 

  317. </tr>
    318. 

  318. 

  319. <tr>
    320. 

  320. <td width="50%" class="tabledata"><i>b</i> = 17.773 (2) Å</td>
    321. 

  321. <td width="50%" class="tabledata">µ = 0.10 mm<span style="font-family:Times"><sup>?</sup></span><sup>1</sup></td>
    322. 

  322. </tr>
    323. 

  323. 

  324. <tr>
    325. 

  325. <td width="50%" class="tabledata"><i>c</i> = 21.686 (3) Å</td>
    326. 

  326. <td width="50%" class="tabledata"><i>T</i> = 292 (2) K</td>
    327. 

  327. </tr>
    328. 

  328. 

  329. <tr>
    330. 

  330. <td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 91.448 (2)º</td>
    331. 

  331. <td width="50%" class="tabledata">Lath, colourless</td>
    332. 

  332. </tr>
    333. 

  333. 

  334. <tr>
    335. 

  335. <td width="50%" class="tabledata"><i>V</i> = 4299.3 (10)
    336. 

  336. Å<sup>3</sup></td>
    337. 

  337. <td width="50%" class="tabledata">0.50 × 0.20 × 0.10
    338. 

  338. mm</td>
    339. 

  339. </tr>
    340. 

  340. 

  341. <tr>
    342. 

  342. <td width="50%" class="tabledata"><i>Z</i> = 12</td>
    343. 

  343. <td width="50%" class="tabledata"/>
    344. 

  344. </tr>
    345. 

  345. </table>
    346. 

  346. 

  347. <!-- endtabledatatable -->
    348. 

  348. </div>
    349. 

  349. 

  350. <!-- endtablewrapcrystaldatalongdiv -->
    351. 

  351. <div class="tablewrapdatacollectionlong"><a id="datacollection1" name="datacollection1"/><span class="heading3">Data
    352. 

  352. collection</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    353. 

  353. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    354. 

  354. <colgroup span="2">
    355. 

  355. <col width="50%"/>
    356. 

  356. <col width="50%"/></colgroup>
    357. 

  357. 

  358. <tr>
    359. 

  359. <td width="50%" class="tabledata">Bruker SMART APEX CCD<br/>
    360. 

  360. diffractometer</td>
    361. 

  361. <td width="50%" class="tabledata">8419 independent reflections</td>
    362. 

  362. </tr>
    363. 

  363. 

  364. <tr>
    365. 

  365. <td width="50%" class="tabledata">Radiation source: fine-focus
    366. 

  366. sealed tube</td>
    367. 

  367. <td width="50%" class="tabledata">3947 reflections with <i>I</i>
    368. 

  368. &gt; 2<span style="font-family:Times">?</span>(<i>I</i>)</td>
    369. 

  369. </tr>
    370. 

  370. 

  371. <tr>
    372. 

  372. <td width="50%" class="tabledata">Monochromator: graphite</td>
    373. 

  373. <td width="50%" class="tabledata"><i>R</i><sub>int</sub> =
    374. 

  374. 0.083</td>
    375. 

  375. </tr>
    376. 

  376. 

  377. <tr>
    378. 

  378. <td width="50%" class="tabledata"><i>T</i> = 292(2) K</td>
    379. 

  379. <td width="50%" class="tabledata"><span style="font-family:Times">?</span><sub>max</sub> =
    380. 

  380. 26.0º</td>
    381. 

  381. </tr>
    382. 

  382. 

  383. <tr>
    384. 

  384. <td width="50%" class="tabledata"><span style="font-family:Times">?</span> and <span style="font-family:Times">?</span> scans</td>
    385. 

  385. <td width="50%" class="tabledata"><span style="font-family:Times">?</span><sub>min</sub> =
    386. 

  386. 1.8º</td>
    387. 

  387. </tr>
    388. 

  388. 

  389. <tr>
    390. 

  390. <td width="50%" class="tabledata">Absorption correction:
    391. 

  391. multi-scan<br/>
    392. 

  392. (SADABS; Sheldrick, 1996)</td>
    393. 

  393. <td width="50%" class="tabledata"><i>h</i> = <span style="font-family:Times">?</span>13?13</td>
    394. 

  394. </tr>
    395. 

  395. 

  396. <tr>
    397. 

  397. <td width="50%" class="tabledata"><i>T</i><sub>min</sub> = 0.906,
    398. 

  398. <i>T</i><sub>max</sub> = 0.990</td>
    399. 

  399. <td width="50%" class="tabledata"><i>k</i> = <span style="font-family:Times">?</span>20?21</td>
    400. 

  400. </tr>
    401. 

  401. 

  402. <tr>
    403. 

  403. <td width="50%" class="tabledata">33204 measured reflections</td>
    404. 

  404. <td width="50%" class="tabledata"><i>l</i> = <span style="font-family:Times">?</span>26?26</td>
    405. 

  405. </tr>
    406. 

  406. </table>
    407. 

  407. 

  408. <!-- endtabledatatable -->
    409. 

  409. </div>
    410. 

  410. 

  411. <!-- endtablewrapdatacollectionlongdiv -->
    412. 

  412. <div class="tablewraprefinementdatalong"><a id="refinementdata1" name="refinementdata1"/><span class="heading3">Refinement</span>
    413. 

  413. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    414. 

  414. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    415. 

  415. <colgroup span="2">
    416. 

  416. <col width="50%"/>
    417. 

  417. <col width="50%"/></colgroup>
    418. 

  418. 

  419. <tr>
    420. 

  420. <td width="50%" class="tabledata">Refinement on
    421. 

  421. <i>F</i><sup>2</sup></td>
    422. 

  422. <td width="50%" class="tabledata">Secondary atom site location:
    423. 

  423. difference Fourier map</td>
    424. 

  424. </tr>
    425. 

  425. 

  426. <tr>
    427. 

  427. <td width="50%" class="tabledata">Least-squares matrix: full</td>
    428. 

  428. <td width="50%" class="tabledata">Hydrogen site location: inferred
    429. 

  429. from neighbouring sites</td>
    430. 

  430. </tr>
    431. 

  431. 

  432. <tr>
    433. 

  433. <td width="50%" class="tabledata"><i>R</i>[<i>F</i><sup>2</sup>
    434. 

  434. &gt; 2<span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>)] =
    435. 

  435. 0.054</td>
    436. 

  436. <td width="50%" class="tabledata">H atoms treated by a mixture
    437. 

  437. of<br/>
    438. 

  438.  independent and constrained refinement</td>
    439. 

  439. </tr>
    440. 

  440. 

  441. <tr>
    442. 

  442. <td width="50%" class="tabledata"><i>wR</i>(<i>F</i><sup>2</sup>) =
    443. 

  443. 0.138</td>
    444. 

  444. <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>
    445. 

  445. 2</sup>) + (0.0537<i>P</i>)<sup>2</sup> + 0.2183<i>P</i>]<br/>
    446. 

  446. where <i>P</i> = (<i>F</i><sub>o</sub><sup>2</sup> +
    447. 

  447. 2<i>F</i><sub>c</sub><sup>2</sup>)/3</td>
    448. 

  448. </tr>
    449. 

  449. 

  450. <tr>
    451. 

  451. <td width="50%" class="tabledata"><i>S</i> = 0.90</td>
    452. 

  452. <td width="50%" class="tabledata">(?/<span style="font-family:Times">?</span>)<sub>max</sub> = 0.048</td>
    453. 

  453. </tr>
    454. 

  454. 

  455. <tr>
    456. 

  456. <td width="50%" class="tabledata">8419 reflections</td>
    457. 

  457. <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>max</sub> = 0.19 e
    458. 

  458. Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
    459. 

  459. </tr>
    460. 

  460. 

  461. <tr>
    462. 

  462. <td width="50%" class="tabledata">601 parameters</td>
    463. 

  463. <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>
    464. 

  464. </tr>
    465. 

  465. 

  466. <tr>
    467. 

  467. <td width="50%" class="tabledata">Primary atom site location:
    468. 

  468. structure-invariant direct methods</td>
    469. 

  469. <td width="50%" class="tabledata">Extinction correction: none</td>
    470. 

  470. </tr>
    471. 

  471. </table>
    472. 

  472. 

  473. <!-- endtabledatatable -->
    474. 

  474. </div>
    475. 

  475. 

  476. <!-- endtablewraprefinementdatalongdiv -->
    477. 

  477. <div class="tablewrapcrystaldatashort"><a id="crystaldata1" name="crystaldata1"/><span class="heading3">Crystal data</span>
    478. 

  478. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    479. 

  479. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    480. 

  480. <colgroup span="2">
    481. 

  481. <col width="50%"/>
    482. 

  482. <col width="50%"/></colgroup>
    483. 

  483. 

  484. <tr>
    485. 

  485. <td width="50%" class="tabledata">
    486. 

  486. C<sub>14</sub>H<sub>16</sub>N<sub>2</sub>O<sub>4</sub>·H<sub>2</sub>O</td>
    487. 

  487. <td width="50%" class="tabledata"><i>V</i> = 4299.3 (10)
    488. 

  488. Å<sup>3</sup></td>
    489. 

  489. </tr>
    490. 

  490. 

  491. <tr>
    492. 

  492. <td width="50%" class="tabledata"><i>M</i><i><sub>r</sub></i> =
    493. 

  493. 294.30</td>
    494. 

  494. <td width="50%" class="tabledata"><i>Z</i> = 12</td>
    495. 

  495. </tr>
    496. 

  496. 

  497. <tr>
    498. 

  498. <td width="50%" class="tabledata">Monoclinic,
    499. 

  499. <i>P</i>2<sub>1</sub>/<i>c</i></td>
    500. 

  500. <td width="50%" class="tabledata">Mo <i>K</i><span style="font-family:Times">?</span></td>
    501. 

  501. </tr>
    502. 

  502. 

  503. <tr>
    504. 

  504. <td width="50%" class="tabledata"><i>a</i> = 11.1583 (15)
    505. 

  505. Å</td>
    506. 

  506. <td width="50%" class="tabledata">µ = 0.10 mm<span style="font-family:Times"><sup>?</sup></span><sup>1</sup></td>
    507. 

  507. </tr>
    508. 

  508. 

  509. <tr>
    510. 

  510. <td width="50%" class="tabledata"><i>b</i> = 17.773 (2) Å</td>
    511. 

  511. <td width="50%" class="tabledata"><i>T</i> = 292 (2) K</td>
    512. 

  512. </tr>
    513. 

  513. 

  514. <tr>
    515. 

  515. <td width="50%" class="tabledata"><i>c</i> = 21.686 (3) Å</td>
    516. 

  516. <td width="50%" class="tabledata">0.50 × 0.20 × 0.10
    517. 

  517. mm</td>
    518. 

  518. </tr>
    519. 

  519. 

  520. <tr>
    521. 

  521. <td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 91.448 (2)º</td>
    522. 

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

  523. </tr>
    524. 

  524. </table>
    525. 

  525. 

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

  527. </div>
    528. 

  528. 

  529. <!-- endtablewrapcrystaldatashortdiv -->
    530. 

  530. <div class="tablewrapdatacollectionshort"><a id="datacollection1" name="datacollection1"/><span class="heading3">Data
    531. 

  531. collection</span><!-- 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">Bruker SMART APEX CCD<br/>
    539. 

  539. diffractometer</td>
    540. 

  540. <td width="50%" class="tabledata">8419 independent reflections</td>
    541. 

  541. </tr>
    542. 

  542. 

  543. <tr>
    544. 

  544. <td width="50%" class="tabledata">Absorption correction:
    545. 

  545. multi-scan<br/>
    546. 

  546. (SADABS; Sheldrick, 1996)</td>
    547. 

  547. <td width="50%" class="tabledata">3947 reflections with <i>I</i>
    548. 

  548. &gt; 2<span style="font-family:Times">?</span>(<i>I</i>)</td>
    549. 

  549. </tr>
    550. 

  550. 

  551. <tr>
    552. 

  552. <td width="50%" class="tabledata"><i>T</i><sub>min</sub> = 0.906,
    553. 

  553. <i>T</i><sub>max</sub> = 0.990</td>
    554. 

  554. <td width="50%" class="tabledata"><i>R</i><sub>int</sub> =
    555. 

  555. 0.083</td>
    556. 

  556. </tr>
    557. 

  557. 

  558. <tr>
    559. 

  559. <td width="50%" class="tabledata">33204 measured reflections</td>
    560. 

  560. <td width="50%" class="tabledata"/>
    561. 

  561. </tr>
    562. 

  562. </table>
    563. 

  563. 

  564. <!-- endtabledatatable -->
    565. 

  565. </div>
    566. 

  566. 

  567. <!-- endtablewrapdatacollectionshortdiv -->
    568. 

  568. <div class="tablewraprefinementdatashort"><a id="refinementdata1" name="refinementdata1"/><span class="heading3">Refinement</span>
    569. 

  569. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    570. 

  570. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    571. 

  571. <colgroup span="2">
    572. 

  572. <col width="50%"/>
    573. 

  573. <col width="50%"/></colgroup>
    574. 

  574. 

  575. <tr>
    576. 

  576. <td width="50%" class="tabledata"><i>R</i>[<i>F</i><sup>2</sup>
    577. 

  577. &gt; 2<span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>)] =
    578. 

  578. 0.054</td>
    579. 

  579. <td width="50%" class="tabledata">601 parameters</td>
    580. 

  580. </tr>
    581. 

  581. 

  582. <tr>
    583. 

  583. <td width="50%" class="tabledata"><i>wR</i>(<i>F</i><sup>2</sup>) =
    584. 

  584. 0.138</td>
    585. 

  585. <td width="50%" class="tabledata">H atoms treated by a mixture
    586. 

  586. of<br/>
    587. 

  587.  independent and constrained refinement</td>
    588. 

  588. </tr>
    589. 

  589. 

  590. <tr>
    591. 

  591. <td width="50%" class="tabledata"><i>S</i> = 0.90</td>
    592. 

  592. <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>max</sub> = 0.19 e
    593. 

  593. Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
    594. 

  594. </tr>
    595. 

  595. 

  596. <tr>
    597. 

  597. <td width="50%" class="tabledata">8419 reflections</td>
    598. 

  598. <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>
    599. 

  599. </tr>
    600. 

  600. </table>
    601. 

  601. 

  602. <!-- endtabledatatable -->
    603. 

  603. </div>
    604. 

  604. 

  605. <!-- endtablewraprefinementdatashortdiv -->
    606. 

  606. <div class="specialdetails"><a id="specialdetails1" name="specialdetails1"/><span class="heading3">Special
    607. 

  607. details</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    608. 

  608. <table style="table-layout:fixed" width="100%" class="tabledata">
    609. 

  609. <tr>
    610. 

  610. <td class="tabledata">
    611. 

  611. <p><b>Geometry</b>. Bond distances, angles <i>etc</i>. have been
    612. 

  612. calculated using the rounded fractional coordinates. All su's
    613. 

  613. are estimated from the variances of the (full) variance-covariance
    614. 

  614. matrix. The cell e.s.d.'s are taken into account in the
    615. 

  615. estimation of distances, angles and torsion angles</p>
    616. 

  616. </td>
    617. 

  617. </tr>
    618. 

  618. 

  619. <tr>
    620. 

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

  621. <p><b>Refinement</b>. Refinement of <i>F</i><sup>2</sup> against
    622. 

  622. ALL reflections. The weighted <i>R</i>-factor <i>wR</i> and
    623. 

  623. goodness of fit <i>S</i> are based on <i>F</i><sup>2</sup>,
    624. 

  624. conventional <i>R</i>-factors <i>R</i> are based on <i>F</i>, with
    625. 

  625. <i>F</i> set to zero for negative <i>F</i><sup>2</sup>. The
    626. 

  626. threshold expression of <i>F</i><sup>2</sup> &gt; <span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>) is
    627. 

  627. used only for calculating <i>R</i>-factors(gt) <i>etc</i>. and is
    628. 

  628. not relevant to the choice of reflections for refinement.
    629. 

  629. <i>R</i>-factors based on <i>F</i><sup>2</sup> are statistically
    630. 

  630. about twice as large as those based on <i>F</i>, and <i>R</i>-
    631. 

  631. factors based on ALL data will be even larger.</p>
    632. 

  632. </td>
    633. 

  633. </tr>
    634. 

  634. </table>
    635. 

  635. </div>
    636. 

  636. 

  637. <!-- endspecialdetailsdiv -->
    638. 

  638. <div class="tablewrapcoords"><a id="fractionalatomiccoordinates1" name="fractionalatomiccoordinates1"/> <span class="heading3">Fractional atomic coordinates and isotropic or
    639. 

  639. equivalent isotropic displacement parameters
    640. 

  640. (Å<sup>2</sup>)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span>
    641. 

  641. <!-- endtoplinkspan -->
    642. 

  642. <table style="table-layout:fixed" width="100%" summary="" class="tabledata">
    643. 

  643. <tr>
    644. 

  644. <td class="tabledata"/>
    645. 

  645. <td class="tabledata"><i>x</i></td>
    646. 

  646. <td class="tabledata"><i>y</i></td>
    647. 

  647. <td class="tabledata"><i>z</i></td>
    648. 

  648. <td class="tabledata">
    649. 

  649. <i>U</i><sub>iso</sub>*/<i>U</i><sub>eq</sub></td>
    650. 

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

  651. </tr>
    652. 

  652. 

  653. <tr>
    654. 

  654. <td class="tabledata">O1</td>
    655. 

  655. <td class="tabledata">0.33773 (18)</td>
    656. 

  656. <td class="tabledata">0.41538 (12)</td>
    657. 

  657. <td class="tabledata">0.11596 (8)</td>
    658. 

  658. <td class="tabledata">0.0621 (8)</td>
    659. 

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

  660. </tr>
    661. 

  661. 

  662. <tr>
    663. 

  663. <td class="tabledata">O2</td>
    664. 

  664. <td class="tabledata">0.57587 (15)</td>
    665. 

  665. <td class="tabledata">0.42885 (10)</td>
    666. 

  666. <td class="tabledata">0.45666 (8)</td>
    667. 

  667. <td class="tabledata">0.0497 (7)</td>
    668. 

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

  669. </tr>
    670. 

  670. 

  671. <tr>
    672. 

  672. <td class="tabledata">O3</td>
    673. 

  673. <td class="tabledata">0.02224 (16)</td>
    674. 

  674. <td class="tabledata">0.37128 (12)</td>
    675. 

  675. <td class="tabledata">0.41500 (9)</td>
    676. 

  676. <td class="tabledata">0.0719 (9)</td>
    677. 

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

  678. </tr>
    679. 

  679. 

  680. <tr>
    681. 

  681. <td class="tabledata">O4</td>
    682. 

  682. <td class="tabledata">0.11134 (15)</td>
    683. 

  683. <td class="tabledata">0.28500 (11)</td>
    684. 

  684. <td class="tabledata">0.35739 (8)</td>
    685. 

  685. <td class="tabledata">0.0557 (7)</td>
    686. 

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

  687. </tr>
    688. 

  688. 

  689. <tr>
    690. 

  690. <td class="tabledata">N1</td>
    691. 

  691. <td class="tabledata">0.45115 (16)</td>
    692. 

  692. <td class="tabledata">0.35440 (12)</td>
    693. 

  693. <td class="tabledata">0.39975 (9)</td>
    694. 

  694. <td class="tabledata">0.0422 (8)</td>
    695. 

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

  696. </tr>
    697. 

  697. 

  698. <tr>
    699. 

  699. <td class="tabledata">N2</td>
    700. 

  700. <td class="tabledata">0.37628 (18)</td>
    701. 

  701. <td class="tabledata">0.45170 (12)</td>
    702. 

  702. <td class="tabledata">0.45626 (9)</td>
    703. 

  703. <td class="tabledata">0.0458 (8)</td>
    704. 

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

  705. </tr>
    706. 

  706. 

  707. <tr>
    708. 

  708. <td class="tabledata">C9</td>
    709. 

  709. <td class="tabledata">0.3345 (2)</td>
    710. 

  710. <td class="tabledata">0.33601 (14)</td>
    711. 

  711. <td class="tabledata">0.37022 (11)</td>
    712. 

  712. <td class="tabledata">0.0389 (9)</td>
    713. 

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

  714. </tr>
    715. 

  715. 

  716. <tr>
    717. 

  717. <td class="tabledata">C18</td>
    718. 

  718. <td class="tabledata">0.3331 (2)</td>
    719. 

  719. <td class="tabledata">0.35869 (14)</td>
    720. 

  720. <td class="tabledata">0.30237 (11)</td>
    721. 

  721. <td class="tabledata">0.0367 (9)</td>
    722. 

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

  723. </tr>
    724. 

  724. 

  725. <tr>
    726. 

  726. <td class="tabledata">C24</td>
    727. 

  727. <td class="tabledata">0.2357 (2)</td>
    728. 

  728. <td class="tabledata">0.37138 (15)</td>
    729. 

  729. <td class="tabledata">0.40681 (11)</td>
    730. 

  730. <td class="tabledata">0.0391 (9)</td>
    731. 

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

  732. </tr>
    733. 

  733. 

  734. <tr>
    735. 

  735. <td class="tabledata">C27</td>
    736. 

  736. <td class="tabledata">0.2886 (2)</td>
    737. 

  737. <td class="tabledata">0.42710 (15)</td>
    738. 

  738. <td class="tabledata">0.28185 (12)</td>
    739. 

  739. <td class="tabledata">0.0425 (10)</td>
    740. 

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

  741. </tr>
    742. 

  742. 

  743. <tr>
    744. 

  744. <td class="tabledata">C29</td>
    745. 

  745. <td class="tabledata">0.4734 (2)</td>
    746. 

  746. <td class="tabledata">0.41183 (15)</td>
    747. 

  747. <td class="tabledata">0.43768 (11)</td>
    748. 

  748. <td class="tabledata">0.0400 (10)</td>
    749. 

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

  750. </tr>
    751. 

  751. 

  752. <tr>
    753. 

  753. <td class="tabledata">C30</td>
    754. 

  754. <td class="tabledata">0.2591 (2)</td>
    755. 

  755. <td class="tabledata">0.42843 (15)</td>
    756. 

  756. <td class="tabledata">0.44647 (11)</td>
    757. 

  757. <td class="tabledata">0.0407 (10)</td>
    758. 

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

  759. </tr>
    760. 

  760. 

  761. <tr>
    762. 

  762. <td class="tabledata">C35</td>
    763. 

  763. <td class="tabledata">0.3341 (2)</td>
    764. 

  764. <td class="tabledata">0.39763 (17)</td>
    765. 

  765. <td class="tabledata">0.17742 (12)</td>
    766. 

  766. <td class="tabledata">0.0452 (10)</td>
    767. 

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

  768. </tr>
    769. 

  769. 

  770. <tr>
    771. 

  771. <td class="tabledata">C36</td>
    772. 

  772. <td class="tabledata">0.2889 (2)</td>
    773. 

  773. <td class="tabledata">0.44681 (15)</td>
    774. 

  774. <td class="tabledata">0.22048 (12)</td>
    775. 

  775. <td class="tabledata">0.0447 (10)</td>
    776. 

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

  777. </tr>
    778. 

  778. 

  779. <tr>
    780. 

  780. <td class="tabledata">C41</td>
    781. 

  781. <td class="tabledata">0.1130 (2)</td>
    782. 

  782. <td class="tabledata">0.34506 (17)</td>
    783. 

  783. <td class="tabledata">0.39467 (12)</td>
    784. 

  784. <td class="tabledata">0.0469 (10)</td>
    785. 

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

  786. </tr>
    787. 

  787. 

  788. <tr>
    789. 

  789. <td class="tabledata">C43</td>
    790. 

  790. <td class="tabledata">0.3778 (2)</td>
    791. 

  791. <td class="tabledata">0.31030 (15)</td>
    792. 

  792. <td class="tabledata">0.25840 (12)</td>
    793. 

  793. <td class="tabledata">0.0461 (10)</td>
    794. 

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

  795. </tr>
    796. 

  796. 

  797. <tr>
    798. 

  798. <td class="tabledata">C51</td>
    799. 

  799. <td class="tabledata">0.3789 (2)</td>
    800. 

  800. <td class="tabledata">0.32967 (16)</td>
    801. 

  801. <td class="tabledata">0.19670 (12)</td>
    802. 

  802. <td class="tabledata">0.0511 (11)</td>
    803. 

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

  804. </tr>
    805. 

  805. 

  806. <tr>
    807. 

  807. <td class="tabledata">C58</td>
    808. 

  808. <td class="tabledata"><span style="font-family:Times">?</span>0.0060 (2)</td>
    809. 

  809. <td class="tabledata">0.25637 (19)</td>
    810. 

  810. <td class="tabledata">0.33819 (14)</td>
    811. 

  811. <td class="tabledata">0.0726 (13)</td>
    812. 

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

  813. </tr>
    814. 

  814. 

  815. <tr>
    816. 

  816. <td class="tabledata">C59</td>
    817. 

  817. <td class="tabledata">0.1717 (2)</td>
    818. 

  818. <td class="tabledata">0.47050 (15)</td>
    819. 

  819. <td class="tabledata">0.48439 (12)</td>
    820. 

  820. <td class="tabledata">0.0564 (11)</td>
    821. 

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

  822. </tr>
    823. 

  823. 

  824. <tr>
    825. 

  825. <td class="tabledata">C63</td>
    826. 

  826. <td class="tabledata">0.0100 (3)</td>
    827. 

  827. <td class="tabledata">0.19780 (19)</td>
    828. 

  828. <td class="tabledata">0.29252 (17)</td>
    829. 

  829. <td class="tabledata">0.0982 (16)</td>
    830. 

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

  831. </tr>
    832. 

  832. 

  833. <tr>
    834. 

  834. <td class="tabledata">O5</td>
    835. 

  835. <td class="tabledata">0.66400 (17)</td>
    836. 

  836. <td class="tabledata">0.25970 (11)</td>
    837. 

  837. <td class="tabledata">0.36851 (8)</td>
    838. 

  838. <td class="tabledata">0.0604 (8)</td>
    839. 

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

  840. </tr>
    841. 

  841. 

  842. <tr>
    843. 

  843. <td class="tabledata">O6</td>
    844. 

  844. <td class="tabledata">0.43755 (14)</td>
    845. 

  845. <td class="tabledata">0.22711 (11)</td>
    846. 

  846. <td class="tabledata">0.03821 (8)</td>
    847. 

  847. <td class="tabledata">0.0521 (7)</td>
    848. 

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

  849. </tr>
    850. 

  850. 

  851. <tr>
    852. 

  852. <td class="tabledata">O7</td>
    853. 

  853. <td class="tabledata">0.99348 (15)</td>
    854. 

  854. <td class="tabledata">0.17389 (11)</td>
    855. 

  855. <td class="tabledata">0.07701 (9)</td>
    856. 

  856. <td class="tabledata">0.0656 (8)</td>
    857. 

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

  858. </tr>
    859. 

  859. 

  860. <tr>
    861. 

  861. <td class="tabledata">O8</td>
    862. 

  862. <td class="tabledata">0.90818 (14)</td>
    863. 

  863. <td class="tabledata">0.09252 (10)</td>
    864. 

  864. <td class="tabledata">0.14113 (8)</td>
    865. 

  865. <td class="tabledata">0.0464 (7)</td>
    866. 

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

  867. </tr>
    868. 

  868. 

  869. <tr>
    870. 

  870. <td class="tabledata">N3</td>
    871. 

  871. <td class="tabledata">0.56592 (16)</td>
    872. 

  872. <td class="tabledata">0.15289 (12)</td>
    873. 

  873. <td class="tabledata">0.09325 (9)</td>
    874. 

  874. <td class="tabledata">0.0402 (8)</td>
    875. 

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

  876. </tr>
    877. 

  877. 

  878. <tr>
    879. 

  879. <td class="tabledata">N4</td>
    880. 

  880. <td class="tabledata">0.63647 (17)</td>
    881. 

  881. <td class="tabledata">0.25030 (12)</td>
    882. 

  882. <td class="tabledata">0.03655 (9)</td>
    883. 

  883. <td class="tabledata">0.0458 (8)</td>
    884. 

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

  885. </tr>
    886. 

  886. 

  887. <tr>
    888. 

  888. <td class="tabledata">C8</td>
    889. 

  889. <td class="tabledata">0.5406 (2)</td>
    890. 

  890. <td class="tabledata">0.21040 (15)</td>
    891. 

  891. <td class="tabledata">0.05610 (11)</td>
    892. 

  892. <td class="tabledata">0.0392 (10)</td>
    893. 

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

  894. </tr>
    895. 

  895. 

  896. <tr>
    897. 

  897. <td class="tabledata">C14</td>
    898. 

  898. <td class="tabledata">0.67912 (19)</td>
    899. 

  899. <td class="tabledata">0.17523 (14)</td>
    900. 

  900. <td class="tabledata">0.19033 (11)</td>
    901. 

  901. <td class="tabledata">0.0340 (9)</td>
    902. 

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

  903. </tr>
    904. 

  904. 

  905. <tr>
    906. 

  906. <td class="tabledata">C17</td>
    907. 

  907. <td class="tabledata">0.9035 (2)</td>
    908. 

  908. <td class="tabledata">0.14900 (16)</td>
    909. 

  909. <td class="tabledata">0.09962 (12)</td>
    910. 

  910. <td class="tabledata">0.0424 (10)</td>
    911. 

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

  912. </tr>
    913. 

  913. 

  914. <tr>
    915. 

  915. <td class="tabledata">C23</td>
    916. 

  916. <td class="tabledata">0.7551 (2)</td>
    917. 

  917. <td class="tabledata">0.22858 (15)</td>
    918. 

  918. <td class="tabledata">0.04565 (11)</td>
    919. 

  919. <td class="tabledata">0.0410 (10)</td>
    920. 

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

  921. </tr>
    922. 

  922. 

  923. <tr>
    924. 

  924. <td class="tabledata">C26</td>
    925. 

  925. <td class="tabledata">0.6355 (2)</td>
    926. 

  926. <td class="tabledata">0.13308 (15)</td>
    927. 

  927. <td class="tabledata">0.23857 (11)</td>
    928. 

  928. <td class="tabledata">0.0434 (10)</td>
    929. 

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

  930. </tr>
    931. 

  931. 

  932. <tr>
    933. 

  933. <td class="tabledata">C31</td>
    934. 

  934. <td class="tabledata">0.6696 (2)</td>
    935. 

  935. <td class="tabledata">0.23365 (16)</td>
    936. 

  936. <td class="tabledata">0.30919 (12)</td>
    937. 

  937. <td class="tabledata">0.0426 (10)</td>
    938. 

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

  939. </tr>
    940. 

  940. 

  941. <tr>
    942. 

  942. <td class="tabledata">C32</td>
    943. 

  943. <td class="tabledata">0.7804 (2)</td>
    944. 

  944. <td class="tabledata">0.17388 (14)</td>
    945. 

  945. <td class="tabledata">0.08680 (11)</td>
    946. 

  946. <td class="tabledata">0.0366 (9)</td>
    947. 

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

  948. </tr>
    949. 

  949. 

  950. <tr>
    951. 

  951. <td class="tabledata">C34</td>
    952. 

  952. <td class="tabledata">0.6820 (2)</td>
    953. 

  953. <td class="tabledata">0.14156 (14)</td>
    954. 

  954. <td class="tabledata">0.12561 (10)</td>
    955. 

  955. <td class="tabledata">0.0368 (9)</td>
    956. 

  956. <td class="tabledata"/>
    957. 

  957. </tr>
    958. 

  958. 

  959. <tr>
    960. 

  960. <td class="tabledata">C39</td>
    961. 

  961. <td class="tabledata">0.7103 (2)</td>
    962. 

  962. <td class="tabledata">0.27746 (15)</td>
    963. 

  963. <td class="tabledata">0.26171 (12)</td>
    964. 

  964. <td class="tabledata">0.0451 (10)</td>
    965. 

  965. <td class="tabledata"/>
    966. 

  966. </tr>
    967. 

  967. 

  968. <tr>
    969. 

  969. <td class="tabledata">C47</td>
    970. 

  970. <td class="tabledata">1.0265 (2)</td>
    971. 

  971. <td class="tabledata">0.06549 (16)</td>
    972. 

  972. <td class="tabledata">0.15924 (12)</td>
    973. 

  973. <td class="tabledata">0.0519 (10)</td>
    974. 

  974. <td class="tabledata"/>
    975. 

  975. </tr>
    976. 

  976. 

  977. <tr>
    978. 

  978. <td class="tabledata">C48</td>
    979. 

  979. <td class="tabledata">0.7151 (2)</td>
    980. 

  980. <td class="tabledata">0.24819 (14)</td>
    981. 

  981. <td class="tabledata">0.20283 (11)</td>
    982. 

  982. <td class="tabledata">0.0416 (10)</td>
    983. 

  983. <td class="tabledata"/>
    984. 

  984. </tr>
    985. 

  985. 

  986. <tr>
    987. 

  987. <td class="tabledata">C55</td>
    988. 

  988. <td class="tabledata">0.8393 (2)</td>
    989. 

  989. <td class="tabledata">0.27145 (16)</td>
    990. 

  990. <td class="tabledata">0.00655 (11)</td>
    991. 

  991. <td class="tabledata">0.0544 (10)</td>
    992. 

  992. <td class="tabledata"/>
    993. 

  993. </tr>
    994. 

  994. 

  995. <tr>
    996. 

  996. <td class="tabledata">C57</td>
    997. 

  997. <td class="tabledata">0.6307 (2)</td>
    998. 

  998. <td class="tabledata">0.16154 (16)</td>
    999. 

  999. <td class="tabledata">0.29722 (12)</td>
    1000. 

  1000. <td class="tabledata">0.0484 (11)</td>
    1001. 

  1001. <td class="tabledata"/>
    1002. 

  1002. </tr>
    1003. 

  1003. 

  1004. <tr>
    1005. 

  1005. <td class="tabledata">C62</td>
    1006. 

  1006. <td class="tabledata">1.0128 (3)</td>
    1007. 

  1007. <td class="tabledata">0.01022 (16)</td>
    1008. 

  1008. <td class="tabledata">0.21043 (14)</td>
    1009. 

  1009. <td class="tabledata">0.0651 (11)</td>
    1010. 

  1010. <td class="tabledata"/>
    1011. 

  1011. </tr>
    1012. 

  1012. 

  1013. <tr>
    1014. 

  1014. <td class="tabledata">O9</td>
    1015. 

  1015. <td class="tabledata">0.35723 (18)</td>
    1016. 

  1016. <td class="tabledata">0.05785 (11)</td>
    1017. 

  1017. <td class="tabledata">0.14122 (8)</td>
    1018. 

  1018. <td class="tabledata">0.0603 (8)</td>
    1019. 

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

  1020. </tr>
    1021. 

  1021. 

  1022. <tr>
    1023. 

  1023. <td class="tabledata">O10</td>
    1024. 

  1024. <td class="tabledata">0.58206 (15)</td>
    1025. 

  1025. <td class="tabledata">0.11471 (10)</td>
    1026. 

  1026. <td class="tabledata">0.47033 (8)</td>
    1027. 

  1027. <td class="tabledata">0.0522 (7)</td>
    1028. 

  1028. <td class="tabledata"/>
    1029. 

  1029. </tr>
    1030. 

  1030. 

  1031. <tr>
    1032. 

  1032. <td class="tabledata">O11</td>
    1033. 

  1033. <td class="tabledata">0.02324 (17)</td>
    1034. 

  1034. <td class="tabledata">0.06082 (12)</td>
    1035. 

  1035. <td class="tabledata">0.43805 (10)</td>
    1036. 

  1036. <td class="tabledata">0.0759 (9)</td>
    1037. 

  1037. <td class="tabledata"/>
    1038. 

  1038. </tr>
    1039. 

  1039. 

  1040. <tr>
    1041. 

  1041. <td class="tabledata">O12</td>
    1042. 

  1042. <td class="tabledata">0.10976 (14)</td>
    1043. 

  1043. <td class="tabledata"><span style="font-family:Times">?</span>0.03730 (11)</td>
    1044. 

  1044. <td class="tabledata">0.39298 (8)</td>
    1045. 

  1045. <td class="tabledata">0.0509 (7)</td>
    1046. 

  1046. <td class="tabledata"/>
    1047. 

  1047. </tr>
    1048. 

  1048. 

  1049. <tr>
    1050. 

  1050. <td class="tabledata">N5</td>
    1051. 

  1051. <td class="tabledata">0.45147 (17)</td>
    1052. 

  1052. <td class="tabledata">0.03034 (12)</td>
    1053. 

  1053. <td class="tabledata">0.42832 (9)</td>
    1054. 

  1054. <td class="tabledata">0.0443 (8)</td>
    1055. 

  1055. <td class="tabledata"/>
    1056. 

  1056. </tr>
    1057. 

  1057. 

  1058. <tr>
    1059. 

  1059. <td class="tabledata">N6</td>
    1060. 

  1060. <td class="tabledata">0.38344 (17)</td>
    1061. 

  1061. <td class="tabledata">0.14147 (12)</td>
    1062. 

  1062. <td class="tabledata">0.46649 (9)</td>
    1063. 

  1063. <td class="tabledata">0.0440 (8)</td>
    1064. 

  1064. <td class="tabledata"/>
    1065. 

  1065. </tr>
    1066. 

  1066. 

  1067. <tr>
    1068. 

  1068. <td class="tabledata">C22</td>
    1069. 

  1069. <td class="tabledata">0.3837 (2)</td>
    1070. 

  1070. <td class="tabledata"><span style="font-family:Times">?</span>0.01916 (16)</td>
    1071. 

  1071. <td class="tabledata">0.22853 (13)</td>
    1072. 

  1072. <td class="tabledata">0.0488 (11)</td>
    1073. 

  1073. <td class="tabledata"/>
    1074. 

  1074. </tr>
    1075. 

  1075. 

  1076. <tr>
    1077. 

  1077. <td class="tabledata">C25</td>
    1078. 

  1078. <td class="tabledata">0.3366 (2)</td>
    1079. 

  1079. <td class="tabledata">0.02517 (15)</td>
    1080. 

  1080. <td class="tabledata">0.33034 (11)</td>
    1081. 

  1081. <td class="tabledata">0.0369 (9)</td>
    1082. 

  1082. <td class="tabledata"/>
    1083. 

  1083. </tr>
    1084. 

  1084. 

  1085. <tr>
    1086. 

  1086. <td class="tabledata">C33</td>
    1087. 

  1087. <td class="tabledata">0.2636 (2)</td>
    1088. 

  1088. <td class="tabledata">0.11928 (15)</td>
    1089. 

  1089. <td class="tabledata">0.46115 (11)</td>
    1090. 

  1090. <td class="tabledata">0.0411 (10)</td>
    1091. 

  1091. <td class="tabledata"/>
    1092. 

  1092. </tr>
    1093. 

  1093. 

  1094. <tr>
    1095. 

  1095. <td class="tabledata">C37</td>
    1096. 

  1096. <td class="tabledata">0.2370 (2)</td>
    1097. 

  1097. <td class="tabledata">0.05563 (15)</td>
    1098. 

  1098. <td class="tabledata">0.43094 (11)</td>
    1099. 

  1099. <td class="tabledata">0.0406 (9)</td>
    1100. 

  1100. <td class="tabledata"/>
    1101. 

  1101. </tr>
    1102. 

  1102. 

  1103. <tr>
    1104. 

  1104. <td class="tabledata">C38</td>
    1105. 

  1105. <td class="tabledata">0.4785 (2)</td>
    1106. 

  1106. <td class="tabledata">0.09551 (16)</td>
    1107. 

  1107. <td class="tabledata">0.45504 (11)</td>
    1108. 

  1108. <td class="tabledata">0.0410 (10)</td>
    1109. 

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

  1110. </tr>
    1111. 

  1111. 

  1112. <tr>
    1113. 

  1113. <td class="tabledata">C42</td>
    1114. 

  1114. <td class="tabledata">0.3491 (2)</td>
    1115. 

  1115. <td class="tabledata">0.04858 (17)</td>
    1116. 

  1116. <td class="tabledata">0.20369 (12)</td>
    1117. 

  1117. <td class="tabledata">0.0449 (10)</td>
    1118. 

  1118. <td class="tabledata"/>
    1119. 

  1119. </tr>
    1120. 

  1120. 

  1121. <tr>
    1122. 

  1122. <td class="tabledata">C44</td>
    1123. 

  1123. <td class="tabledata">0.3102 (2)</td>
    1124. 

  1124. <td class="tabledata">0.10538 (15)</td>
    1125. 

  1125. <td class="tabledata">0.24164 (12)</td>
    1126. 

  1126. <td class="tabledata">0.0442 (10)</td>
    1127. 

  1127. <td class="tabledata"/>
    1128. 

  1128. </tr>
    1129. 

  1129. 

  1130. <tr>
    1131. 

  1131. <td class="tabledata">C49</td>
    1132. 

  1132. <td class="tabledata">0.3046 (2)</td>
    1133. 

  1133. <td class="tabledata">0.09334 (15)</td>
    1134. 

  1134. <td class="tabledata">0.30425 (12)</td>
    1135. 

  1135. <td class="tabledata">0.0420 (10)</td>
    1136. 

  1136. <td class="tabledata"/>
    1137. 

  1137. </tr>
    1138. 

  1138. 

  1139. <tr>
    1140. 

  1140. <td class="tabledata">C52</td>
    1141. 

  1141. <td class="tabledata">0.3344 (2)</td>
    1142. 

  1142. <td class="tabledata">0.01124 (15)</td>
    1143. 

  1143. <td class="tabledata">0.39965 (11)</td>
    1144. 

  1144. <td class="tabledata">0.0386 (9)</td>
    1145. 

  1145. <td class="tabledata"/>
    1146. 

  1146. </tr>
    1147. 

  1147. 

  1148. <tr>
    1149. 

  1149. <td class="tabledata">C53</td>
    1150. 

  1150. <td class="tabledata">0.1136 (2)</td>
    1151. 

  1151. <td class="tabledata">0.02892 (17)</td>
    1152. 

  1152. <td class="tabledata">0.42254 (12)</td>
    1153. 

  1153. <td class="tabledata">0.0460 (10)</td>
    1154. 

  1154. <td class="tabledata"/>
    1155. 

  1155. </tr>
    1156. 

  1156. 

  1157. <tr>
    1158. 

  1158. <td class="tabledata">C54</td>
    1159. 

  1159. <td class="tabledata">0.3758 (2)</td>
    1160. 

  1160. <td class="tabledata"><span style="font-family:Times">?</span>0.03085 (15)</td>
    1161. 

  1161. <td class="tabledata">0.29138 (13)</td>
    1162. 

  1162. <td class="tabledata">0.0449 (10)</td>
    1163. 

  1163. <td class="tabledata"/>
    1164. 

  1164. </tr>
    1165. 

  1165. 

  1166. <tr>
    1167. 

  1167. <td class="tabledata">C56</td>
    1168. 

  1168. <td class="tabledata">0.1815 (2)</td>
    1169. 

  1169. <td class="tabledata">0.17336 (15)</td>
    1170. 

  1170. <td class="tabledata">0.49137 (12)</td>
    1171. 

  1171. <td class="tabledata">0.0544 (11)</td>
    1172. 

  1172. <td class="tabledata"/>
    1173. 

  1173. </tr>
    1174. 

  1174. 

  1175. <tr>
    1176. 

  1176. <td class="tabledata">C60</td>
    1177. 

  1177. <td class="tabledata"><span style="font-family:Times">?</span>0.0077 (2)</td>
    1178. 

  1178. <td class="tabledata"><span style="font-family:Times">?</span>0.06677 (15)</td>
    1179. 

  1179. <td class="tabledata">0.37706 (13)</td>
    1180. 

  1180. <td class="tabledata">0.0553 (11)</td>
    1181. 

  1181. <td class="tabledata"/>
    1182. 

  1182. </tr>
    1183. 

  1183. 

  1184. <tr>
    1185. 

  1185. <td class="tabledata">C61</td>
    1186. 

  1186. <td class="tabledata">0.0072 (3)</td>
    1187. 

  1187. <td class="tabledata"><span style="font-family:Times">?</span>0.13722 (16)</td>
    1188. 

  1188. <td class="tabledata">0.34069 (14)</td>
    1189. 

  1189. <td class="tabledata">0.0699 (14)</td>
    1190. 

  1190. <td class="tabledata"/>
    1191. 

  1191. </tr>
    1192. 

  1192. 

  1193. <tr>
    1194. 

  1194. <td class="tabledata">O13</td>
    1195. 

  1195. <td class="tabledata">0.7780 (2)</td>
    1196. 

  1196. <td class="tabledata">0.38763 (15)</td>
    1197. 

  1197. <td class="tabledata">0.38773 (12)</td>
    1198. 

  1198. <td class="tabledata">0.0812 (10)</td>
    1199. 

  1199. <td class="tabledata"/>
    1200. 

  1200. </tr>
    1201. 

  1201. 

  1202. <tr>
    1203. 

  1203. <td class="tabledata">O14</td>
    1204. 

  1204. <td class="tabledata">0.2287 (2)</td>
    1205. 

  1205. <td class="tabledata">0.54269 (15)</td>
    1206. 

  1206. <td class="tabledata">0.08331 (12)</td>
    1207. 

  1207. <td class="tabledata">0.0840 (11)</td>
    1208. 

  1208. <td class="tabledata"/>
    1209. 

  1209. </tr>
    1210. 

  1210. 

  1211. <tr>
    1212. 

  1212. <td class="tabledata">O15</td>
    1213. 

  1213. <td class="tabledata">0.2419 (2)</td>
    1214. 

  1214. <td class="tabledata">0.17780 (15)</td>
    1215. 

  1215. <td class="tabledata">0.10108 (11)</td>
    1216. 

  1216. <td class="tabledata">0.0879 (10)</td>
    1217. 

  1217. <td class="tabledata"/>
    1218. 

  1218. </tr>
    1219. 

  1219. 

  1220. <tr>
    1221. 

  1221. <td class="tabledata">H1</td>
    1222. 

  1222. <td class="tabledata">0.30135</td>
    1223. 

  1223. <td class="tabledata">0.45482</td>
    1224. 

  1224. <td class="tabledata">0.10960</td>
    1225. 

  1225. <td class="tabledata">0.0932*</td>
    1226. 

  1226. <td class="tabledata"/>
    1227. 

  1227. </tr>
    1228. 

  1228. 

  1229. <tr>
    1230. 

  1230. <td class="tabledata">H2</td>
    1231. 

  1231. <td class="tabledata">0.38863</td>
    1232. 

  1232. <td class="tabledata">0.49366</td>
    1233. 

  1233. <td class="tabledata">0.47513</td>
    1234. 

  1234. <td class="tabledata">0.0549*</td>
    1235. 

  1235. <td class="tabledata"/>
    1236. 

  1236. </tr>
    1237. 

  1237. 

  1238. <tr>
    1239. 

  1239. <td class="tabledata">H9</td>
    1240. 

  1240. <td class="tabledata">0.32437</td>
    1241. 

  1241. <td class="tabledata">0.28129</td>
    1242. 

  1242. <td class="tabledata">0.37210</td>
    1243. 

  1243. <td class="tabledata">0.0467*</td>
    1244. 

  1244. <td class="tabledata"/>
    1245. 

  1245. </tr>
    1246. 

  1246. 

  1247. <tr>
    1248. 

  1248. <td class="tabledata">H11</td>
    1249. 

  1249. <td class="tabledata">0.51035</td>
    1250. 

  1250. <td class="tabledata">0.32531</td>
    1251. 

  1251. <td class="tabledata">0.39174</td>
    1252. 

  1252. <td class="tabledata">0.0506*</td>
    1253. 

  1253. <td class="tabledata"/>
    1254. 

  1254. </tr>
    1255. 

  1255. 

  1256. <tr>
    1257. 

  1257. <td class="tabledata">H27</td>
    1258. 

  1258. <td class="tabledata">0.25777</td>
    1259. 

  1259. <td class="tabledata">0.46068</td>
    1260. 

  1260. <td class="tabledata">0.31026</td>
    1261. 

  1261. <td class="tabledata">0.0509*</td>
    1262. 

  1262. <td class="tabledata"/>
    1263. 

  1263. </tr>
    1264. 

  1264. 

  1265. <tr>
    1266. 

  1266. <td class="tabledata">H36</td>
    1267. 

  1267. <td class="tabledata">0.25859</td>
    1268. 

  1268. <td class="tabledata">0.49325</td>
    1269. 

  1269. <td class="tabledata">0.20793</td>
    1270. 

  1270. <td class="tabledata">0.0537*</td>
    1271. 

  1271. <td class="tabledata"/>
    1272. 

  1272. </tr>
    1273. 

  1273. 

  1274. <tr>
    1275. 

  1275. <td class="tabledata">H43</td>
    1276. 

  1276. <td class="tabledata">0.40775</td>
    1277. 

  1277. <td class="tabledata">0.26369</td>
    1278. 

  1278. <td class="tabledata">0.27072</td>
    1279. 

  1279. <td class="tabledata">0.0553*</td>
    1280. 

  1280. <td class="tabledata"/>
    1281. 

  1281. </tr>
    1282. 

  1282. 

  1283. <tr>
    1284. 

  1284. <td class="tabledata">H51</td>
    1285. 

  1285. <td class="tabledata">0.41020</td>
    1286. 

  1286. <td class="tabledata">0.29641</td>
    1287. 

  1287. <td class="tabledata">0.16817</td>
    1288. 

  1288. <td class="tabledata">0.0612*</td>
    1289. 

  1289. <td class="tabledata"/>
    1290. 

  1290. </tr>
    1291. 

  1291. 

  1292. <tr>
    1293. 

  1293. <td class="tabledata">H58A</td>
    1294. 

  1294. <td class="tabledata"><span style="font-family:Times">?</span>0.04686</td>
    1295. 

  1295. <td class="tabledata">0.23614</td>
    1296. 

  1296. <td class="tabledata">0.37349</td>
    1297. 

  1297. <td class="tabledata">0.0871*</td>
    1298. 

  1298. <td class="tabledata"/>
    1299. 

  1299. </tr>
    1300. 

  1300. 

  1301. <tr>
    1302. 

  1302. <td class="tabledata">H58B</td>
    1303. 

  1303. <td class="tabledata"><span style="font-family:Times">?</span>0.05442</td>
    1304. 

  1304. <td class="tabledata">0.29676</td>
    1305. 

  1305. <td class="tabledata">0.32070</td>
    1306. 

  1306. <td class="tabledata">0.0871*</td>
    1307. 

  1307. <td class="tabledata"/>
    1308. 

  1308. </tr>
    1309. 

  1309. 

  1310. <tr>
    1311. 

  1311. <td class="tabledata">H59A</td>
    1312. 

  1312. <td class="tabledata">0.09680</td>
    1313. 

  1313. <td class="tabledata">0.47487</td>
    1314. 

  1314. <td class="tabledata">0.46189</td>
    1315. 

  1315. <td class="tabledata">0.0845*</td>
    1316. 

  1316. <td class="tabledata"/>
    1317. 

  1317. </tr>
    1318. 

  1318. 

  1319. <tr>
    1320. 

  1320. <td class="tabledata">H59B</td>
    1321. 

  1321. <td class="tabledata">0.20257</td>
    1322. 

  1322. <td class="tabledata">0.51979</td>
    1323. 

  1323. <td class="tabledata">0.49344</td>
    1324. 

  1324. <td class="tabledata">0.0845*</td>
    1325. 

  1325. <td class="tabledata"/>
    1326. 

  1326. </tr>
    1327. 

  1327. 

  1328. <tr>
    1329. 

  1329. <td class="tabledata">H59C</td>
    1330. 

  1330. <td class="tabledata">0.15941</td>
    1331. 

  1331. <td class="tabledata">0.44387</td>
    1332. 

  1332. <td class="tabledata">0.52223</td>
    1333. 

  1333. <td class="tabledata">0.0845*</td>
    1334. 

  1334. <td class="tabledata"/>
    1335. 

  1335. </tr>
    1336. 

  1336. 

  1337. <tr>
    1338. 

  1338. <td class="tabledata">H63A</td>
    1339. 

  1339. <td class="tabledata">0.05611</td>
    1340. 

  1340. <td class="tabledata">0.21716</td>
    1341. 

  1341. <td class="tabledata">0.25926</td>
    1342. 

  1342. <td class="tabledata">0.1474*</td>
    1343. 

  1343. <td class="tabledata"/>
    1344. 

  1344. </tr>
    1345. 

  1345. 

  1346. <tr>
    1347. 

  1347. <td class="tabledata">H63B</td>
    1348. 

  1348. <td class="tabledata"><span style="font-family:Times">?</span>0.06690</td>
    1349. 

  1349. <td class="tabledata">0.18151</td>
    1350. 

  1350. <td class="tabledata">0.27685</td>
    1351. 

  1351. <td class="tabledata">0.1474*</td>
    1352. 

  1352. <td class="tabledata"/>
    1353. 

  1353. </tr>
    1354. 

  1354. 

  1355. <tr>
    1356. 

  1356. <td class="tabledata">H63C</td>
    1357. 

  1357. <td class="tabledata">0.05152</td>
    1358. 

  1358. <td class="tabledata">0.15599</td>
    1359. 

  1359. <td class="tabledata">0.31123</td>
    1360. 

  1360. <td class="tabledata">0.1474*</td>
    1361. 

  1361. <td class="tabledata"/>
    1362. 

  1362. </tr>
    1363. 

  1363. 

  1364. <tr>
    1365. 

  1365. <td class="tabledata">H3</td>
    1366. 

  1366. <td class="tabledata">0.51070</td>
    1367. 

  1367. <td class="tabledata">0.11999</td>
    1368. 

  1368. <td class="tabledata">0.09877</td>
    1369. 

  1369. <td class="tabledata">0.0483*</td>
    1370. 

  1370. <td class="tabledata"/>
    1371. 

  1371. </tr>
    1372. 

  1372. 

  1373. <tr>
    1374. 

  1374. <td class="tabledata">H4</td>
    1375. 

  1375. <td class="tabledata">0.62266</td>
    1376. 

  1376. <td class="tabledata">0.29180</td>
    1377. 

  1377. <td class="tabledata">0.01724</td>
    1378. 

  1378. <td class="tabledata">0.0550*</td>
    1379. 

  1379. <td class="tabledata"/>
    1380. 

  1380. </tr>
    1381. 

  1381. 

  1382. <tr>
    1383. 

  1383. <td class="tabledata">H5</td>
    1384. 

  1384. <td class="tabledata">0.70400</td>
    1385. 

  1385. <td class="tabledata">0.29823</td>
    1386. 

  1386. <td class="tabledata">0.37209</td>
    1387. 

  1387. <td class="tabledata">0.0906*</td>
    1388. 

  1388. <td class="tabledata"/>
    1389. 

  1389. </tr>
    1390. 

  1390. 

  1391. <tr>
    1392. 

  1392. <td class="tabledata">H26</td>
    1393. 

  1393. <td class="tabledata">0.60883</td>
    1394. 

  1394. <td class="tabledata">0.08429</td>
    1395. 

  1395. <td class="tabledata">0.23100</td>
    1396. 

  1396. <td class="tabledata">0.0521*</td>
    1397. 

  1397. <td class="tabledata"/>
    1398. 

  1398. </tr>
    1399. 

  1399. 

  1400. <tr>
    1401. 

  1401. <td class="tabledata">H34</td>
    1402. 

  1402. <td class="tabledata">0.69565</td>
    1403. 

  1403. <td class="tabledata">0.08730</td>
    1404. 

  1404. <td class="tabledata">0.12966</td>
    1405. 

  1405. <td class="tabledata">0.0441*</td>
    1406. 

  1406. <td class="tabledata"/>
    1407. 

  1407. </tr>
    1408. 

  1408. 

  1409. <tr>
    1410. 

  1410. <td class="tabledata">H39</td>
    1411. 

  1411. <td class="tabledata">0.73457</td>
    1412. 

  1412. <td class="tabledata">0.32672</td>
    1413. 

  1413. <td class="tabledata">0.26929</td>
    1414. 

  1414. <td class="tabledata">0.0541*</td>
    1415. 

  1415. <td class="tabledata"/>
    1416. 

  1416. </tr>
    1417. 

  1417. 

  1418. <tr>
    1419. 

  1419. <td class="tabledata">H47A</td>
    1420. 

  1420. <td class="tabledata">1.07654</td>
    1421. 

  1421. <td class="tabledata">0.10717</td>
    1422. 

  1422. <td class="tabledata">0.17294</td>
    1423. 

  1423. <td class="tabledata">0.0624*</td>
    1424. 

  1424. <td class="tabledata"/>
    1425. 

  1425. </tr>
    1426. 

  1426. 

  1427. <tr>
    1428. 

  1428. <td class="tabledata">H47B</td>
    1429. 

  1429. <td class="tabledata">1.06404</td>
    1430. 

  1430. <td class="tabledata">0.04155</td>
    1431. 

  1431. <td class="tabledata">0.12448</td>
    1432. 

  1432. <td class="tabledata">0.0624*</td>
    1433. 

  1433. <td class="tabledata"/>
    1434. 

  1434. </tr>
    1435. 

  1435. 

  1436. <tr>
    1437. 

  1437. <td class="tabledata">H48</td>
    1438. 

  1438. <td class="tabledata">0.74299</td>
    1439. 

  1439. <td class="tabledata">0.27808</td>
    1440. 

  1440. <td class="tabledata">0.17104</td>
    1441. 

  1441. <td class="tabledata">0.0499*</td>
    1442. 

  1442. <td class="tabledata"/>
    1443. 

  1443. </tr>
    1444. 

  1444. 

  1445. <tr>
    1446. 

  1446. <td class="tabledata">H55A</td>
    1447. 

  1447. <td class="tabledata">0.85834</td>
    1448. 

  1448. <td class="tabledata">0.31867</td>
    1449. 

  1449. <td class="tabledata">0.02594</td>
    1450. 

  1450. <td class="tabledata">0.0813*</td>
    1451. 

  1451. <td class="tabledata"/>
    1452. 

  1452. </tr>
    1453. 

  1453. 

  1454. <tr>
    1455. 

  1455. <td class="tabledata">H55B</td>
    1456. 

  1456. <td class="tabledata">0.80233</td>
    1457. 

  1457. <td class="tabledata">0.28044</td>
    1458. 

  1458. <td class="tabledata"><span style="font-family:Times">?</span>0.03322</td>
    1459. 

  1459. <td class="tabledata">0.0813*</td>
    1460. 

  1460. <td class="tabledata"/>
    1461. 

  1461. </tr>
    1462. 

  1462. 

  1463. <tr>
    1464. 

  1464. <td class="tabledata">H55C</td>
    1465. 

  1465. <td class="tabledata">0.91146</td>
    1466. 

  1466. <td class="tabledata">0.24286</td>
    1467. 

  1467. <td class="tabledata">0.00175</td>
    1468. 

  1468. <td class="tabledata">0.0813*</td>
    1469. 

  1469. <td class="tabledata"/>
    1470. 

  1470. </tr>
    1471. 

  1471. 

  1472. <tr>
    1473. 

  1473. <td class="tabledata">H57</td>
    1474. 

  1474. <td class="tabledata">0.60112</td>
    1475. 

  1475. <td class="tabledata">0.13213</td>
    1476. 

  1476. <td class="tabledata">0.32889</td>
    1477. 

  1477. <td class="tabledata">0.0581*</td>
    1478. 

  1478. <td class="tabledata"/>
    1479. 

  1479. </tr>
    1480. 

  1480. 

  1481. <tr>
    1482. 

  1482. <td class="tabledata">H62A</td>
    1483. 

  1483. <td class="tabledata">0.96886</td>
    1484. 

  1484. <td class="tabledata">0.03302</td>
    1485. 

  1485. <td class="tabledata">0.24302</td>
    1486. 

  1486. <td class="tabledata">0.0977*</td>
    1487. 

  1487. <td class="tabledata"/>
    1488. 

  1488. </tr>
    1489. 

  1489. 

  1490. <tr>
    1491. 

  1491. <td class="tabledata">H62B</td>
    1492. 

  1492. <td class="tabledata">1.09059</td>
    1493. 

  1493. <td class="tabledata"><span style="font-family:Times">?</span>0.00470</td>
    1494. 

  1494. <td class="tabledata">0.22590</td>
    1495. 

  1495. <td class="tabledata">0.0977*</td>
    1496. 

  1496. <td class="tabledata"/>
    1497. 

  1497. </tr>
    1498. 

  1498. 

  1499. <tr>
    1500. 

  1500. <td class="tabledata">H62C</td>
    1501. 

  1501. <td class="tabledata">0.97019</td>
    1502. 

  1502. <td class="tabledata"><span style="font-family:Times">?</span>0.03319</td>
    1503. 

  1503. <td class="tabledata">0.19528</td>
    1504. 

  1504. <td class="tabledata">0.0977*</td>
    1505. 

  1505. <td class="tabledata"/>
    1506. 

  1506. </tr>
    1507. 

  1507. 

  1508. <tr>
    1509. 

  1509. <td class="tabledata">H6</td>
    1510. 

  1510. <td class="tabledata">0.39839</td>
    1511. 

  1511. <td class="tabledata">0.18699</td>
    1512. 

  1512. <td class="tabledata">0.47771</td>
    1513. 

  1513. <td class="tabledata">0.0527*</td>
    1514. 

  1514. <td class="tabledata"/>
    1515. 

  1515. </tr>
    1516. 

  1516. 

  1517. <tr>
    1518. 

  1518. <td class="tabledata">H9A</td>
    1519. 

  1519. <td class="tabledata">0.31708</td>
    1520. 

  1520. <td class="tabledata">0.09432</td>
    1521. 

  1521. <td class="tabledata">0.13021</td>
    1522. 

  1522. <td class="tabledata">0.0904*</td>
    1523. 

  1523. <td class="tabledata"/>
    1524. 

  1524. </tr>
    1525. 

  1525. 

  1526. <tr>
    1527. 

  1527. <td class="tabledata">H22</td>
    1528. 

  1528. <td class="tabledata">0.41239</td>
    1529. 

  1529. <td class="tabledata"><span style="font-family:Times">?</span>0.05706</td>
    1530. 

  1530. <td class="tabledata">0.20328</td>
    1531. 

  1531. <td class="tabledata">0.0583*</td>
    1532. 

  1532. <td class="tabledata"/>
    1533. 

  1533. </tr>
    1534. 

  1534. 

  1535. <tr>
    1536. 

  1536. <td class="tabledata">H44</td>
    1537. 

  1537. <td class="tabledata">0.28789</td>
    1538. 

  1538. <td class="tabledata">0.15168</td>
    1539. 

  1539. <td class="tabledata">0.22501</td>
    1540. 

  1540. <td class="tabledata">0.0530*</td>
    1541. 

  1541. <td class="tabledata"/>
    1542. 

  1542. </tr>
    1543. 

  1543. 

  1544. <tr>
    1545. 

  1545. <td class="tabledata">H49</td>
    1546. 

  1546. <td class="tabledata">0.27868</td>
    1547. 

  1547. <td class="tabledata">0.13203</td>
    1548. 

  1548. <td class="tabledata">0.32952</td>
    1549. 

  1549. <td class="tabledata">0.0503*</td>
    1550. 

  1550. <td class="tabledata"/>
    1551. 

  1551. </tr>
    1552. 

  1552. 

  1553. <tr>
    1554. 

  1554. <td class="tabledata">H52</td>
    1555. 

  1555. <td class="tabledata">0.31950</td>
    1556. 

  1556. <td class="tabledata"><span style="font-family:Times">?</span>0.04243</td>
    1557. 

  1557. <td class="tabledata">0.40642</td>
    1558. 

  1558. <td class="tabledata">0.0464*</td>
    1559. 

  1559. <td class="tabledata"/>
    1560. 

  1560. </tr>
    1561. 

  1561. 

  1562. <tr>
    1563. 

  1563. <td class="tabledata">H54</td>
    1564. 

  1564. <td class="tabledata">0.39733</td>
    1565. 

  1565. <td class="tabledata"><span style="font-family:Times">?</span>0.07741</td>
    1566. 

  1566. <td class="tabledata">0.30781</td>
    1567. 

  1567. <td class="tabledata">0.0538*</td>
    1568. 

  1568. <td class="tabledata"/>
    1569. 

  1569. </tr>
    1570. 

  1570. 

  1571. <tr>
    1572. 

  1572. <td class="tabledata">H56A</td>
    1573. 

  1573. <td class="tabledata">0.19101</td>
    1574. 

  1574. <td class="tabledata">0.16920</td>
    1575. 

  1575. <td class="tabledata">0.53535</td>
    1576. 

  1576. <td class="tabledata">0.0815*</td>
    1577. 

  1577. <td class="tabledata"/>
    1578. 

  1578. </tr>
    1579. 

  1579. 

  1580. <tr>
    1581. 

  1581. <td class="tabledata">H56B</td>
    1582. 

  1582. <td class="tabledata">0.20054</td>
    1583. 

  1583. <td class="tabledata">0.22368</td>
    1584. 

  1584. <td class="tabledata">0.47884</td>
    1585. 

  1585. <td class="tabledata">0.0815*</td>
    1586. 

  1586. <td class="tabledata"/>
    1587. 

  1587. </tr>
    1588. 

  1588. 

  1589. <tr>
    1590. 

  1590. <td class="tabledata">H56C</td>
    1591. 

  1591. <td class="tabledata">0.10009</td>
    1592. 

  1592. <td class="tabledata">0.16203</td>
    1593. 

  1593. <td class="tabledata">0.47936</td>
    1594. 

  1594. <td class="tabledata">0.0815*</td>
    1595. 

  1595. <td class="tabledata"/>
    1596. 

  1596. </tr>
    1597. 

  1597. 

  1598. <tr>
    1599. 

  1599. <td class="tabledata">H60A</td>
    1600. 

  1600. <td class="tabledata"><span style="font-family:Times">?</span>0.05117</td>
    1601. 

  1601. <td class="tableda…
    1602.