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

  39. 

  40. <br/>
    41. 

  41. <div class="buttonlinks"><a href="./index.html" target="_parent"><img src="../../../../../graphics/htmlborder.gif" alt="HTML version" align="top" border="0"/></a><a href="./at2691.pdf"><img src="../../../../../graphics/pdfborder.gif" alt="pdf version" align="top" border="0"/></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2691sup1"><img src="../../../../../graphics/cifborder.gif" alt="cif file" align="top" border="0"/></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2691sup1&amp;Qmime=cif">
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  42. <img src="../../../../../graphics/3dviewborder.gif" alt="3d view" align="top" border="0"/></a><a href="./at2691Isup2.hkl"><img src="../../../../../graphics/structurefactorsborder.gif" alt="structure factors" align="top" border="0"/></a><a href="./at2691sup0.html"><img src="../../../../../graphics/supplementarymaterialsborder.gif" alt="supplementary materials" align="top" border="0"/></a><a href="./at2691checkcif.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=(pentacarbonyl%20and%20chlorido%20and%20cl)%20or%20cyclopentadienyl%20or%20oxidoethylene%20or%20chromium%20or%20zirconium&amp;from=at2691">
    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. <div class="bibline">
    46. 

  46. <p><i>Acta Cryst.</i> (2009). E<b>65</b>,
    47. 

  47. m125    [ <a title="Open URL link" href="http://dx.doi.org/10.1107/S1600536808042621">doi:10.1107/S1600536808042621</a>
    48. 

  48. ]</p>
    49. 

  49. </div>
    50. 

  50. 

  51. <h3>Pentacarbonyl-2<img alt="[kappa]" border="0" src="/logos/entities/kappa_rmgif.gif"/><span class="sup"><sup>5</sup></span><span class="it"><i>C</i></span>-chlorido-1<img alt="[kappa]" border="0" src="/logos/entities/kappa_rmgif.gif"/><span class="it"><i>Cl</i></span>-bis[1(<img alt="[eta]" border="0" src="/logos/entities/eta_rmgif.gif"/><span class="sup"><sup>5</sup></span>)-cyclopentadienyl](<img alt="[mu]" border="0" src="/logos/entities/mu_rmgif.gif"/>-1-oxidoethylene-1:2<img alt="[kappa]" border="0" src="/logos/entities/kappa_rmgif.gif"/><span class="sup"><sup>2</sup></span><span class="it"><i>O</i></span>:<span class="it"><i>C</i></span>)chromium(0)zirconium(IV)</h3>
    52. 

  52. 

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

  54. C. Esterhuysen</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Retief,%20L.">
    55. 

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

  56. G. J. Kruger</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Cronje,%20S.">
    57. 

  57. S. Cronje</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Raubenheimer,%20H.G.">
    58. 

  58. H. G. Raubenheimer</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>The title compound, [CrZr(C<span class="inf"><sub>5</sub></span>H<span class="inf"><sub>5</sub></span>)<span class="inf"><sub>2</sub></span>(C<span class="inf"><sub>2</sub></span>H<span class="inf"><sub>3</sub></span>O)Cl(CO)<span class="inf"><sub>5</sub></span>], consists of two metal centres,
    67. 

  67. with a (pentacarbonylchromium)oxymethylcarbene group coordinating
    68. 

  68. as a monodentate ligand to the zirconocene chloride. <img alt="[pi]" border="0" src="/logos/entities/pi_rmgif.gif"/>-Delocalization through the
    69. 

  69. Zr-O-C=Cr unit is indicated by a short Zr-O distance
    70. 

  70. [2.041 (3) Å] and a nearly linear Zr-O-C angle
    71. 

  71. [170.5 (3)°]. Molecules are aligned with their molecular
    72. 

  72. planes (through Zr, Cl, carbene and Cr) parallel to the <span class="it"><i>ab</i></span> plane. C-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif"/>Cl interactions result in
    73. 

  73. zigzag chains of molecules propagating parallel to the <span class="it"><i>b</i></span> axis.</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">Pentacarbonyl-2<span style="font-family:Times">?</span><sup>5</sup>C-chlorido-1<span style="font-family:Times">?</span>Cl-bis[1(<span style="font-family:Times">?</span><sup>5</sup>)-cyclopentadienyl](µ-1-
    92. 

  92. oxidoethylene-1:2<span style="font-family:Times">?</span><sup>2</sup>O:C)chromiumzirconium</a>
    93. 

  93. 

  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="ligeomshort"><a title="Geometric parameters" href="#geometricparameters1">Geometric parameters</a></li>
    117. 

  117. 

  118. <li class="lihbondsshort"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
    119. 

  119. </ul>
    120. 

  120. </li>
    121. 

  121. 

  122. <li class="acknowledgements"><a title="Acknowledgements" href="#acknowledgements">Acknowledgements</a></li>
    123. 

  123. 

  124. <li class="publreferences"><a title="References" href="#publreferences">References</a></li>
    125. 

  125. </ul>
    126. 

  126. </div>
    127. 

  127. 

  128. <!-- endcontentslistdiv -->
    129. 

  129. <div class="comment"><a id="comment" name="comment"/> 
    130. 

  130. 

  131. <div class="heading2">Comment <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    132. 

  132. </div>
    133. 

  133. 

  134. <!-- endheading2div -->
    135. 

  135. <p>Since Cp<sub>2</sub>TiCl<sub>2</sub> was shown to polymerize
    136. 

  136. ethylene when activated by methylaluminoxane, MAO (Sinn <i>et
    137. 

  137. al.</i>, 1980), derivatives of this compound have been synthesized
    138. 

  138. where a Cl ligand was replaced by a monodentate anionic
    139. 

  139. Fischer-type carbene ligand (Barluenga and Fañanás,
    140. 

  140. 2000). We have shown that zirconocene equivalents of this family of
    141. 

  141. homogeneous catalysts,
    142. 

  142. Cp<sub>2</sub>Zr(Cl)OC(<i>R</i>)<i>M</i>(CO)<sub>5</sub> (where
    143. 

  143. <i>M</i> = W or Cr), catalyze the oligomerization of 1-pentene, as
    144. 

  144. well as the copolymerization of ethene and 1-pentene, in the
    145. 

  145. presence of MAO (Luruli <i>et al.</i>, 2004; Luruli <i>et al.</i>,
    146. 

  146. 2006). Herein we report the crystal structure of the title
    147. 

  147. zirconocene complex, (I).</p>
    148. 

  148. 

  149. <p>In the molecular structure the Zr-O and O-C distances are
    150. 

  150. similar to those found in the equivalent tungsten pentacarbonyl
    151. 

  151. complex (Esterhuysen, Nel &amp; Cronje, 2008). The Zr-O-C angle, on
    152. 

  152. the other hand, is less linear than the previously published
    153. 

  153. tungsten structure [177.4 (7)°], but similar to the
    154. 

  154. hafnocene complex
    155. 

  155. W(CO)<sub>5</sub>C(C<sub>6</sub>H<sub>5</sub>)OHf(C<sub>5</sub>H<sub>
    156. 

  156. 5</sub>)<sub>2</sub>Cl (Esterhuysen, Neveling <i>et al.</i>, 2008),
    157. 

  157. where the Hf-O-C angle deviates slightly more from linearity
    158. 

  158. [171.4 (3)°]. These results are indicative of <span style="font-family:Times">?</span> delocalization through the
    159. 

  159. Zr-O-C = W unit.</p>
    160. 

  160. 

  161. <p>Molecules are linked by C-H···Cl interactions
    162. 

  162. into zigzag chains along the <i>b</i> axis. All molecules in a
    163. 

  163. chain point in the same direction, with their molecular planes
    164. 

  164. parallel. Neighbouring chains in the a-direction have the same
    165. 

  165. orientation, thus forming a layer parallel to the <i>ab</i>-plane.
    166. 

  166. Molecules in neighbouring layers in the c-direction have
    167. 

  167. alternating orientations.</p>
    168. 

  168. </div>
    169. 

  169. 

  170. <!-- endcommentdiv -->
    171. 

  171. <div class="relatedliterature"><a id="relatedliterature" name="relatedliterature"/> 
    172. 

  172. 

  173. <div class="heading2">Related literature <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    174. 

  174. </div>
    175. 

  175. 

  176. <!-- endheading2div -->
    177. 

  177. <p>For related literature regarding catalytic data of the title
    178. 

  178. compound, see: Sinn <i>et al.</i> (1980); Luruli <i>et al.</i>
    179. 

  179. (2004, 2006). For other cases of anionic Fischer-type carbenes
    180. 

  180. being used as monodentate ligands, see: Barluenga &amp;
    181. 

  181. Fañanás (2000). For comparable structures, see:
    182. 

  182. Esterhuysen, Nel &amp; Cronje (2008); Esterhuysen, Neveling <i>et
    183. 

  183. al.</i> (2008).</p>
    184. 

  184. </div>
    185. 

  185. 

  186. <!-- endrelatedliteraturediv -->
    187. 

  187. <div class="experimental"><a id="experimental" name="experimental"/> 
    188. 

  188. 

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

  190. </div>
    191. 

  191. 

  192. <!-- endheading2div -->
    193. 

  193. <p>A solution of LiCH<sub>3</sub> (11 ml, 1.5<i>M</i> in
    194. 

  194. diethylether, 16.5 mmol) in 10 ml diethylether was added to a well
    195. 

  195. stirred suspension of Cr(CO)<sub>6</sub> (3.30 g, 15.0 mmol) in 100
    196. 

  196. ml of diethylether over the period of 1.5 h. The mixture was
    197. 

  197. stripped of solvent <i>in vacuo</i>. The residue was dried for 3 h,
    198. 

  198. extracted with cold (273 K), degassed water (1 × 40 ml, 2
    199. 

  199. × 20 ml) and the formed solution filtered. The aqueous
    200. 

  200. solution was treated with a solution of [NEt<sub>4</sub>]Cl (2.49
    201. 

  201. g, 15 mmol) in cold, degassed water (4 ml) and the formed
    202. 

  202. precipitate was isolated and dried overnight <i>in vacuo</i>. The
    203. 

  203. precipitate was dissolved in warm CH<sub>2</sub>Cl<sub>2</sub> (5
    204. 

  204. ml) layered with penatne and cooled to 258 K to yield yellow
    205. 

  205. crystals of (CO)<sub>5</sub>Cr{=C(Me)O}[NEt<sub>4</sub>]. A
    206. 

  206. solution of 0.61 g (2.0 mmol) of the product in 30 ml of
    207. 

  207. CH<sub>2</sub>Cl<sub>2</sub> was added to a solution of
    208. 

  208. Cp<sub>2</sub>ZrCl<sub>2</sub> (0.58 g, 2.0 mmol) in 70 ml of
    209. 

  209. diethylether at 233 K over a period of 40 min. AgBF<sub>4</sub>
    210. 

  210. (0.39 g, 2.0 mmol) was then added to the mixture and stirred for an
    211. 

  211. hour at 233 K. After reaching room temperature the solvent was
    212. 

  212. removed in vacuo and the residue extracted in 5 portions of 10 ml
    213. 

  213. of toluene. The extract was filtered, and the filtrate dried over
    214. 

  214. anhydrous MgSO<sub>4</sub>. The solution was layered with pentane
    215. 

  215. and kept at 258 K to yield orange crystals suitable for X-ray
    216. 

  216. diffraction analysis.</p>
    217. 

  217. </div>
    218. 

  218. 

  219. <!-- endexperimentaldiv -->
    220. 

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

  221. 

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

  223. </div>
    224. 

  224. 

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

  226. <p>H atoms were positioned geometrically, with C-H = 0.95 Å
    227. 

  227. and 0.98 Å, and constrained to ride on their parent atoms,
    228. 

  228. with <i>U</i><sub>iso</sub>(H) = 1.2 or
    229. 

  229. 1.5<i>U</i><sub>eq</sub>(C). Large anisotropy on atoms C16 and C17
    230. 

  230. suggests the presence of disorder in the C13-C17 Cp ring, however
    231. 

  231. this could not be modeled. Highest peak: 1.03 Å from Zr1;
    232. 

  232. deepest hole: 1.04 Å from Zr1.</p>
    233. 

  233. </div>
    234. 

  234. 

  235. <!-- endrefinementdiv -->
    236. 

  236. <div class="computingdetails"><a id="computingdetails" name="computingdetails"/> 
    237. 

  237. 

  238. <div class="heading2">Computing details <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    239. 

  239. </div>
    240. 

  240. 

  241. <!-- endheading2div -->
    242. 

  242. <p>Data collection: PWPC (Gomm, 1998); cell refinement: PWPC (Gomm,
    243. 

  243. 1998); data reduction: <i>Xtal3</i>.4 (Hall <i>et al.</i>, 1995);
    244. 

  244. program(s) used to solve structure: <i>SHELXS97</i> (Sheldrick,
    245. 

  245. 2008); program(s) used to refine structure: <i>SHELXL97</i>
    246. 

  246. (Sheldrick, 2008); molecular graphics: <i>X-SEED</i> (Barbour,
    247. 

  247. 2001; Atwood &amp; Barbour, 2003); software used to prepare
    248. 

  248. material for publication: publCIF (Westrip, 2009).</p>
    249. 

  249. </div>
    250. 

  250. 

  251. <!-- endcomputingdetailsdiv -->
    252. 

  252. <div class="schemes"><a href="./at2691scheme1.gif"/></div>
    253. 

  253. 

  254. <!-- endschemesdiv -->
    255. 

  255. <div class="figures"><a id="figures" name="figures"/> 
    256. 

  256. 

  257. <div class="heading2">Figures <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    258. 

  258. </div>
    259. 

  259. 

  260. <!-- endheading2div -->
    261. 

  261. <table style="table-layout:fixed" width="100%" class="nodecs">
    262. 

  262. <colgroup span="2">
    263. 

  263. <col width="110"/>
    264. 

  264. <col/></colgroup>
    265. 

  265. 

  266. <tr>
    267. 

  267. <td class="nodecs" align="center" width="110"><a href="./at2691fig1.html"><img width="100" src="./at2691fig1thm.gif" alt="[Figure 1]" align="middle"/></a> </td>
    268. 

  268. <td class="nodecs" valign="middle">Fig. 1. The molecular structure
    269. 

  269. of (I) showing the atomic labelling scheme and displacement
    270. 

  270. ellipsoids drawn at the 50% probability level. </td>
    271. 

  271. </tr>
    272. 

  272. 

  273. <tr>
    274. 

  274. <td class="nodecs" align="center" width="110"><a href="./at2691fig2.html"><img width="100" src="./at2691fig2thm.gif" alt="[Figure 2]" align="middle"/></a> </td>
    275. 

  275. <td class="nodecs" valign="middle">Fig. 2. A portion of the packing
    276. 

  276. diagram showing zigzag chains of molecules forming a layer
    277. 

  277. perpendicular to the <i>c</i> axis. </td>
    278. 

  278. </tr>
    279. 

  279. </table>
    280. 

  280. </div>
    281. 

  281. 

  282. <!-- endfiguresdiv -->
    283. 

  283. <div class="datablock1">
    284. 

  284. <div class="heading2"><a id="chemicalname1" name="chemicalname1"/>Pentacarbonyl-2<span style="font-family:Times">?</span><sup>5</sup>C-chlorido-1<span style="font-family:Times">?</span>Cl-bis[1(<span style="font-family:Times">?</span><sup>5</sup>)-cyclopentadienyl](µ-1-
    285. 

  285. oxidoethylene-1:2<span style="font-family:Times">?</span><sup>2</sup>O:C)chromiumzirconium
    286. 

  286. <span class="toplink"><a class="buttons" href="#top">top</a></span>
    287. 

  287. <!-- endtoplinkspan -->
    288. 

  288. </div>
    289. 

  289. 

  290. <!-- endheading2div -->
    291. 

  291. <div class="tablewrapcrystaldatalong"><a id="crystaldata1" name="crystaldata1"/><span class="heading3">Crystal data</span>
    292. 

  292. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    293. 

  293. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    294. 

  294. <colgroup span="2">
    295. 

  295. <col width="50%"/>
    296. 

  296. <col width="50%"/></colgroup>
    297. 

  297. 

  298. <tr>
    299. 

  299. <td width="50%" class="tabledata">
    300. 

  300. [CrZr(C<sub>5</sub>H<sub>5</sub>)<sub>2</sub>(C<sub>2</sub>H<sub>3</sub>O)Cl(CO)<sub>
    301. 

  301. 5</sub>]</td>
    302. 

  302. <td width="50%" class="tabledata"><i>F</i>(000) = 976</td>
    303. 

  303. </tr>
    304. 

  304. 

  305. <tr>
    306. 

  306. <td width="50%" class="tabledata"><i>M</i><i><sub>r</sub></i> =
    307. 

  307. 491.94</td>
    308. 

  308. <td width="50%" class="tabledata"><i>D</i><sub>x</sub> = 1.686 Mg
    309. 

  309. m<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
    310. 

  310. </tr>
    311. 

  311. 

  312. <tr>
    313. 

  313. <td width="50%" class="tabledata">Monoclinic,
    314. 

  314. <i>P</i>2<sub>1</sub>/<i>c</i></td>
    315. 

  315. <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>
    316. 

  316. </tr>
    317. 

  317. 

  318. <tr>
    319. 

  319. <td width="50%" class="tabledata">Hall symbol: -P 2ybc</td>
    320. 

  320. <td width="50%" class="tabledata">Cell parameters from 48
    321. 

  321. reflections</td>
    322. 

  322. </tr>
    323. 

  323. 

  324. <tr>
    325. 

  325. <td width="50%" class="tabledata"><i>a</i> = 12.7395 (7)
    326. 

  326. Å</td>
    327. 

  327. <td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 2-17°</td>
    328. 

  328. </tr>
    329. 

  329. 

  330. <tr>
    331. 

  331. <td width="50%" class="tabledata"><i>b</i> = 12.1117 (6)
    332. 

  332. Å</td>
    333. 

  333. <td width="50%" class="tabledata">µ = 1.27 mm<span style="font-family:Times"><sup>?</sup></span><sup>1</sup></td>
    334. 

  334. </tr>
    335. 

  335. 

  336. <tr>
    337. 

  337. <td width="50%" class="tabledata"><i>c</i> = 12.7859 (7)
    338. 

  338. Å</td>
    339. 

  339. <td width="50%" class="tabledata"><i>T</i> = 173 K</td>
    340. 

  340. </tr>
    341. 

  341. 

  342. <tr>
    343. 

  343. <td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 100.826 (5)°</td>
    344. 

  344. <td width="50%" class="tabledata">Plate, orange</td>
    345. 

  345. </tr>
    346. 

  346. 

  347. <tr>
    348. 

  348. <td width="50%" class="tabledata"><i>V</i> = 1937.71 (18)
    349. 

  349. Å<sup>3</sup></td>
    350. 

  350. <td width="50%" class="tabledata">0.30 × 0.28 × 0.08
    351. 

  351. mm</td>
    352. 

  352. </tr>
    353. 

  353. 

  354. <tr>
    355. 

  355. <td width="50%" class="tabledata"><i>Z</i> = 4</td>
    356. 

  356. <td width="50%" class="tabledata"/>
    357. 

  357. </tr>
    358. 

  358. </table>
    359. 

  359. 

  360. <!-- endtabledatatable -->
    361. 

  361. </div>
    362. 

  362. 

  363. <!-- endtablewrapcrystaldatalongdiv -->
    364. 

  364. <div class="tablewrapdatacollectionlong"><a id="datacollection1" name="datacollection1"/><span class="heading3">Data
    365. 

  365. collection</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    366. 

  366. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    367. 

  367. <colgroup span="2">
    368. 

  368. <col width="50%"/>
    369. 

  369. <col width="50%"/></colgroup>
    370. 

  370. 

  371. <tr>
    372. 

  372. <td width="50%" class="tabledata">Philips PW1100<br/>
    373. 

  373. diffractometer</td>
    374. 

  374. <td width="50%" class="tabledata">2332 reflections with <i>I</i>
    375. 

  375. &gt; 2<span style="font-family:Times">?</span>(<i>I</i>)</td>
    376. 

  376. </tr>
    377. 

  377. 

  378. <tr>
    379. 

  379. <td width="50%" class="tabledata">Radiation source: fine-focus
    380. 

  380. sealed tube</td>
    381. 

  381. <td width="50%" class="tabledata"><i>R</i><sub>int</sub> =
    382. 

  382. 0.000</td>
    383. 

  383. </tr>
    384. 

  384. 

  385. <tr>
    386. 

  386. <td width="50%" class="tabledata">graphite</td>
    387. 

  387. <td width="50%" class="tabledata"><span style="font-family:Times">?</span><sub>max</sub> = 25.0°,
    388. 

  388. <span style="font-family:Times">?</span><sub>min</sub> =
    389. 

  389. 2.3°</td>
    390. 

  390. </tr>
    391. 

  391. 

  392. <tr>
    393. 

  393. <td width="50%" class="tabledata"><span style="font-family:Times">?</span>-2<span style="font-family:Times">?</span> scans</td>
    394. 

  394. <td width="50%" class="tabledata"><i>h</i> = <span style="font-family:Times">?</span>15<span style="font-family:Times">?</span>14</td>
    395. 

  395. </tr>
    396. 

  396. 

  397. <tr>
    398. 

  398. <td width="50%" class="tabledata">Absorption correction: <span style="font-family:Times">?</span> scan<br/>
    399. 

  399. (North <i>et al.</i>, 1968)</td>
    400. 

  400. <td width="50%" class="tabledata"><i>k</i> = 0<span style="font-family:Times">?</span>14</td>
    401. 

  401. </tr>
    402. 

  402. 

  403. <tr>
    404. 

  404. <td width="50%" class="tabledata"><i>T</i><sub>min</sub> = 0.68,
    405. 

  405. <i>T</i><sub>max</sub> = 0.88</td>
    406. 

  406. <td width="50%" class="tabledata"><i>l</i> = 0<span style="font-family:Times">?</span>15</td>
    407. 

  407. </tr>
    408. 

  408. 

  409. <tr>
    410. 

  410. <td width="50%" class="tabledata">3423 measured reflections</td>
    411. 

  411. <td width="50%" class="tabledata">3 standard reflections every 50
    412. 

  412. reflections</td>
    413. 

  413. </tr>
    414. 

  414. 

  415. <tr>
    416. 

  416. <td width="50%" class="tabledata">3423 independent reflections</td>
    417. 

  417. <td width="50%" class="tabledata">intensity decay: none</td>
    418. 

  418. </tr>
    419. 

  419. </table>
    420. 

  420. 

  421. <!-- endtabledatatable -->
    422. 

  422. </div>
    423. 

  423. 

  424. <!-- endtablewrapdatacollectionlongdiv -->
    425. 

  425. <div class="tablewraprefinementdatalong"><a id="refinementdata1" name="refinementdata1"/><span class="heading3">Refinement</span>
    426. 

  426. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    427. 

  427. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    428. 

  428. <colgroup span="2">
    429. 

  429. <col width="50%"/>
    430. 

  430. <col width="50%"/></colgroup>
    431. 

  431. 

  432. <tr>
    433. 

  433. <td width="50%" class="tabledata">Refinement on
    434. 

  434. <i>F</i><sup>2</sup></td>
    435. 

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

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

  437. </tr>
    438. 

  438. 

  439. <tr>
    440. 

  440. <td width="50%" class="tabledata">Least-squares matrix: full</td>
    441. 

  441. <td width="50%" class="tabledata">Secondary atom site location:
    442. 

  442. difference Fourier map</td>
    443. 

  443. </tr>
    444. 

  444. 

  445. <tr>
    446. 

  446. <td width="50%" class="tabledata"><i>R</i>[<i>F</i><sup>2</sup>
    447. 

  447. &gt; 2<span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>)] =
    448. 

  448. 0.039</td>
    449. 

  449. <td width="50%" class="tabledata">Hydrogen site location: inferred
    450. 

  450. from neighbouring sites</td>
    451. 

  451. </tr>
    452. 

  452. 

  453. <tr>
    454. 

  454. <td width="50%" class="tabledata"><i>wR</i>(<i>F</i><sup>2</sup>) =
    455. 

  455. 0.109</td>
    456. 

  456. <td width="50%" class="tabledata">H-atom parameters
    457. 

  457. constrained</td>
    458. 

  458. </tr>
    459. 

  459. 

  460. <tr>
    461. 

  461. <td width="50%" class="tabledata"><i>S</i> = 1.06</td>
    462. 

  462. <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>
    463. 

  463. 2</sup>) + (0.053<i>P</i>)<sup>2</sup>]<br/>
    464. 

  464. where <i>P</i> = (<i>F</i><sub>o</sub><sup>2</sup> +
    465. 

  465. 2<i>F</i><sub>c</sub><sup>2</sup>)/3</td>
    466. 

  466. </tr>
    467. 

  467. 

  468. <tr>
    469. 

  469. <td width="50%" class="tabledata">3423 reflections</td>
    470. 

  470. <td width="50%" class="tabledata">(?/<span style="font-family:Times">?</span>)<sub>max</sub> &lt;
    471. 

  471. 0.001</td>
    472. 

  472. </tr>
    473. 

  473. 

  474. <tr>
    475. 

  475. <td width="50%" class="tabledata">235 parameters</td>
    476. 

  476. <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>max</sub> = 0.55 e
    477. 

  477. Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
    478. 

  478. </tr>
    479. 

  479. 

  480. <tr>
    481. 

  481. <td width="50%" class="tabledata">0 restraints</td>
    482. 

  482. <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>min</sub> = <span style="font-family:Times">?</span>0.58 e Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
    483. 

  483. </tr>
    484. 

  484. </table>
    485. 

  485. 

  486. <!-- endtabledatatable -->
    487. 

  487. </div>
    488. 

  488. 

  489. <!-- endtablewraprefinementdatalongdiv -->
    490. 

  490. <div class="tablewrapcrystaldatashort"><a id="crystaldata1" name="crystaldata1"/><span class="heading3">Crystal data</span>
    491. 

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

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

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

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

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

  496. 

  497. <tr>
    498. 

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

  499. [CrZr(C<sub>5</sub>H<sub>5</sub>)<sub>2</sub>(C<sub>2</sub>H<sub>3</sub>O)Cl(CO)<sub>
    500. 

  500. 5</sub>]</td>
    501. 

  501. <td width="50%" class="tabledata"><i>V</i> = 1937.71 (18)
    502. 

  502. Å<sup>3</sup></td>
    503. 

  503. </tr>
    504. 

  504. 

  505. <tr>
    506. 

  506. <td width="50%" class="tabledata"><i>M</i><i><sub>r</sub></i> =
    507. 

  507. 491.94</td>
    508. 

  508. <td width="50%" class="tabledata"><i>Z</i> = 4</td>
    509. 

  509. </tr>
    510. 

  510. 

  511. <tr>
    512. 

  512. <td width="50%" class="tabledata">Monoclinic,
    513. 

  513. <i>P</i>2<sub>1</sub>/<i>c</i></td>
    514. 

  514. <td width="50%" class="tabledata">Mo <i>K</i><span style="font-family:Times">?</span> radiation</td>
    515. 

  515. </tr>
    516. 

  516. 

  517. <tr>
    518. 

  518. <td width="50%" class="tabledata"><i>a</i> = 12.7395 (7)
    519. 

  519. Å</td>
    520. 

  520. <td width="50%" class="tabledata">µ = 1.27 mm<span style="font-family:Times"><sup>?</sup></span><sup>1</sup></td>
    521. 

  521. </tr>
    522. 

  522. 

  523. <tr>
    524. 

  524. <td width="50%" class="tabledata"><i>b</i> = 12.1117 (6)
    525. 

  525. Å</td>
    526. 

  526. <td width="50%" class="tabledata"><i>T</i> = 173 K</td>
    527. 

  527. </tr>
    528. 

  528. 

  529. <tr>
    530. 

  530. <td width="50%" class="tabledata"><i>c</i> = 12.7859 (7)
    531. 

  531. Å</td>
    532. 

  532. <td width="50%" class="tabledata">0.30 × 0.28 × 0.08
    533. 

  533. mm</td>
    534. 

  534. </tr>
    535. 

  535. 

  536. <tr>
    537. 

  537. <td width="50%" class="tabledata"><span style="font-family:Times">?</span> = 100.826 (5)°</td>
    538. 

  538. <td width="50%" class="tabledata"/>
    539. 

  539. </tr>
    540. 

  540. </table>
    541. 

  541. 

  542. <!-- endtabledatatable -->
    543. 

  543. </div>
    544. 

  544. 

  545. <!-- endtablewrapcrystaldatashortdiv -->
    546. 

  546. <div class="tablewrapdatacollectionshort"><a id="datacollection1" name="datacollection1"/><span class="heading3">Data
    547. 

  547. collection</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    548. 

  548. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    549. 

  549. <colgroup span="2">
    550. 

  550. <col width="50%"/>
    551. 

  551. <col width="50%"/></colgroup>
    552. 

  552. 

  553. <tr>
    554. 

  554. <td width="50%" class="tabledata">Philips PW1100<br/>
    555. 

  555. diffractometer</td>
    556. 

  556. <td width="50%" class="tabledata">2332 reflections with <i>I</i>
    557. 

  557. &gt; 2<span style="font-family:Times">?</span>(<i>I</i>)</td>
    558. 

  558. </tr>
    559. 

  559. 

  560. <tr>
    561. 

  561. <td width="50%" class="tabledata">Absorption correction: <span style="font-family:Times">?</span> scan<br/>
    562. 

  562. (North <i>et al.</i>, 1968)</td>
    563. 

  563. <td width="50%" class="tabledata"><i>R</i><sub>int</sub> =
    564. 

  564. 0.000</td>
    565. 

  565. </tr>
    566. 

  566. 

  567. <tr>
    568. 

  568. <td width="50%" class="tabledata"><i>T</i><sub>min</sub> = 0.68,
    569. 

  569. <i>T</i><sub>max</sub> = 0.88</td>
    570. 

  570. <td width="50%" class="tabledata"><span style="font-family:Times">?</span><sub>max</sub> =
    571. 

  571. 25.0°</td>
    572. 

  572. </tr>
    573. 

  573. 

  574. <tr>
    575. 

  575. <td width="50%" class="tabledata">3423 measured reflections</td>
    576. 

  576. <td width="50%" class="tabledata">3 standard reflections every 50
    577. 

  577. reflections</td>
    578. 

  578. </tr>
    579. 

  579. 

  580. <tr>
    581. 

  581. <td width="50%" class="tabledata">3423 independent reflections</td>
    582. 

  582. <td width="50%" class="tabledata">intensity decay: none</td>
    583. 

  583. </tr>
    584. 

  584. </table>
    585. 

  585. 

  586. <!-- endtabledatatable -->
    587. 

  587. </div>
    588. 

  588. 

  589. <!-- endtablewrapdatacollectionshortdiv -->
    590. 

  590. <div class="tablewraprefinementdatashort"><a id="refinementdata1" name="refinementdata1"/><span class="heading3">Refinement</span>
    591. 

  591. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    592. 

  592. <table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    593. 

  593. <colgroup span="2">
    594. 

  594. <col width="50%"/>
    595. 

  595. <col width="50%"/></colgroup>
    596. 

  596. 

  597. <tr>
    598. 

  598. <td width="50%" class="tabledata"><i>R</i>[<i>F</i><sup>2</sup>
    599. 

  599. &gt; 2<span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>)] =
    600. 

  600. 0.039</td>
    601. 

  601. <td width="50%" class="tabledata">0 restraints</td>
    602. 

  602. </tr>
    603. 

  603. 

  604. <tr>
    605. 

  605. <td width="50%" class="tabledata"><i>wR</i>(<i>F</i><sup>2</sup>) =
    606. 

  606. 0.109</td>
    607. 

  607. <td width="50%" class="tabledata">H-atom parameters
    608. 

  608. constrained</td>
    609. 

  609. </tr>
    610. 

  610. 

  611. <tr>
    612. 

  612. <td width="50%" class="tabledata"><i>S</i> = 1.06</td>
    613. 

  613. <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>max</sub> = 0.55 e
    614. 

  614. Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
    615. 

  615. </tr>
    616. 

  616. 

  617. <tr>
    618. 

  618. <td width="50%" class="tabledata">3423 reflections</td>
    619. 

  619. <td width="50%" class="tabledata">?<span style="font-family:Times">?</span><sub>min</sub> = <span style="font-family:Times">?</span>0.58 e Å<span style="font-family:Times"><sup>?</sup></span><sup>3</sup></td>
    620. 

  620. </tr>
    621. 

  621. 

  622. <tr>
    623. 

  623. <td width="50%" class="tabledata">235 parameters</td>
    624. 

  624. <td width="50%" class="tabledata"/>
    625. 

  625. </tr>
    626. 

  626. </table>
    627. 

  627. 

  628. <!-- endtabledatatable -->
    629. 

  629. </div>
    630. 

  630. 

  631. <!-- endtablewraprefinementdatashortdiv -->
    632. 

  632. <div class="specialdetails"><a id="specialdetails1" name="specialdetails1"/><span class="heading3">Special
    633. 

  633. details</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    634. 

  634. <table style="table-layout:fixed" width="100%" class="tabledata">
    635. 

  635. <tr>
    636. 

  636. <td class="tabledata">
    637. 

  637. <p><b>Geometry</b>. All e.s.d.'s (except the e.s.d. in the
    638. 

  638. dihedral angle between two l.s. planes) are estimated using the
    639. 

  639. full covariance matrix. The cell e.s.d.'s are taken into
    640. 

  640. account individually in the estimation of e.s.d.'s in
    641. 

  641. distances, angles and torsion angles; correlations between
    642. 

  642. e.s.d.'s in cell parameters are only used when they are defined
    643. 

  643. by crystal symmetry. An approximate (isotropic) treatment of cell
    644. 

  644. e.s.d.'s is used for estimating e.s.d.'s involving l.s.
    645. 

  645. planes.</p>
    646. 

  646. </td>
    647. 

  647. </tr>
    648. 

  648. 

  649. <tr>
    650. 

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

  651. <p><b>Refinement</b>. Refinement of <i>F</i><sup>2</sup> against
    652. 

  652. ALL reflections. The weighted <i>R</i>-factor <i>wR</i> and
    653. 

  653. goodness of fit <i>S</i> are based on <i>F</i><sup>2</sup>,
    654. 

  654. conventional <i>R</i>-factors <i>R</i> are based on <i>F</i>, with
    655. 

  655. <i>F</i> set to zero for negative <i>F</i><sup>2</sup>. The
    656. 

  656. threshold expression of <i>F</i><sup>2</sup> &gt; <span style="font-family:Times">?</span>(<i>F</i><sup>2</sup>) is
    657. 

  657. used only for calculating <i>R</i>-factors(gt) <i>etc</i>. and is
    658. 

  658. not relevant to the choice of reflections for refinement.
    659. 

  659. <i>R</i>-factors based on <i>F</i><sup>2</sup> are statistically
    660. 

  660. about twice as large as those based on <i>F</i>, and <i>R</i>-
    661. 

  661. factors based on ALL data will be even larger.</p>
    662. 

  662. </td>
    663. 

  663. </tr>
    664. 

  664. </table>
    665. 

  665. </div>
    666. 

  666. 

  667. <!-- endspecialdetailsdiv -->
    668. 

  668. <div class="tablewrapcoords"><a id="fractionalatomiccoordinates1" name="fractionalatomiccoordinates1"/> <span class="heading3">Fractional atomic coordinates and isotropic or
    669. 

  669. equivalent isotropic displacement parameters
    670. 

  670. (Å<sup>2</sup>)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span>
    671. 

  671. <!-- endtoplinkspan -->
    672. 

  672. <table style="table-layout:fixed" width="100%" summary="" class="tabledata">
    673. 

  673. <tr>
    674. 

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

  675. <td class="tabledata"><i>x</i></td>
    676. 

  676. <td class="tabledata"><i>y</i></td>
    677. 

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

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

  679. <i>U</i><sub>iso</sub>*/<i>U</i><sub>eq</sub></td>
    680. 

  680. <td class="tabledata"/>
    681. 

  681. </tr>
    682. 

  682. 

  683. <tr>
    684. 

  684. <td class="tabledata">Zr1</td>
    685. 

  685. <td class="tabledata">0.67690 (3)</td>
    686. 

  686. <td class="tabledata">0.45977 (3)</td>
    687. 

  687. <td class="tabledata">0.79870 (3)</td>
    688. 

  688. <td class="tabledata">0.03838 (16)</td>
    689. 

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

  690. </tr>
    691. 

  691. 

  692. <tr>
    693. 

  693. <td class="tabledata">Cr2</td>
    694. 

  694. <td class="tabledata">0.82371 (6)</td>
    695. 

  695. <td class="tabledata">0.82936 (6)</td>
    696. 

  696. <td class="tabledata">0.79664 (6)</td>
    697. 

  697. <td class="tabledata">0.0441 (2)</td>
    698. 

  698. <td class="tabledata"/>
    699. 

  699. </tr>
    700. 

  700. 

  701. <tr>
    702. 

  702. <td class="tabledata">Cl1</td>
    703. 

  703. <td class="tabledata">0.51592 (14)</td>
    704. 

  704. <td class="tabledata">0.56328 (16)</td>
    705. 

  705. <td class="tabledata">0.80604 (18)</td>
    706. 

  706. <td class="tabledata">0.1054 (7)</td>
    707. 

  707. <td class="tabledata"/>
    708. 

  708. </tr>
    709. 

  709. 

  710. <tr>
    711. 

  711. <td class="tabledata">O1</td>
    712. 

  712. <td class="tabledata">0.6062 (3)</td>
    713. 

  713. <td class="tabledata">0.7896 (4)</td>
    714. 

  714. <td class="tabledata">0.6561 (3)</td>
    715. 

  715. <td class="tabledata">0.0785 (12)</td>
    716. 

  716. <td class="tabledata"/>
    717. 

  717. </tr>
    718. 

  718. 

  719. <tr>
    720. 

  720. <td class="tabledata">O2</td>
    721. 

  721. <td class="tabledata">0.7878 (4)</td>
    722. 

  722. <td class="tabledata">1.0760 (3)</td>
    723. 

  723. <td class="tabledata">0.7936 (4)</td>
    724. 

  724. <td class="tabledata">0.1005 (16)</td>
    725. 

  725. <td class="tabledata"/>
    726. 

  726. </tr>
    727. 

  727. 

  728. <tr>
    729. 

  729. <td class="tabledata">O3</td>
    730. 

  730. <td class="tabledata">0.7167 (4)</td>
    731. 

  731. <td class="tabledata">0.7914 (4)</td>
    732. 

  732. <td class="tabledata">0.9852 (4)</td>
    733. 

  733. <td class="tabledata">0.1065 (17)</td>
    734. 

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

  735. </tr>
    736. 

  736. 

  737. <tr>
    738. 

  738. <td class="tabledata">O4</td>
    739. 

  739. <td class="tabledata">0.9358 (4)</td>
    740. 

  740. <td class="tabledata">0.8437 (4)</td>
    741. 

  741. <td class="tabledata">0.6086 (4)</td>
    742. 

  742. <td class="tabledata">0.0886 (14)</td>
    743. 

  743. <td class="tabledata"/>
    744. 

  744. </tr>
    745. 

  745. 

  746. <tr>
    747. 

  747. <td class="tabledata">O5</td>
    748. 

  748. <td class="tabledata">1.0309 (4)</td>
    749. 

  749. <td class="tabledata">0.8682 (5)</td>
    750. 

  750. <td class="tabledata">0.9517 (4)</td>
    751. 

  751. <td class="tabledata">0.1162 (19)</td>
    752. 

  752. <td class="tabledata"/>
    753. 

  753. </tr>
    754. 

  754. 

  755. <tr>
    756. 

  756. <td class="tabledata">O6</td>
    757. 

  757. <td class="tabledata">0.7769 (3)</td>
    758. 

  758. <td class="tabledata">0.5916 (3)</td>
    759. 

  759. <td class="tabledata">0.8006 (3)</td>
    760. 

  760. <td class="tabledata">0.0532 (9)</td>
    761. 

  761. <td class="tabledata"/>
    762. 

  762. </tr>
    763. 

  763. 

  764. <tr>
    765. 

  765. <td class="tabledata">C1</td>
    766. 

  766. <td class="tabledata">0.6880 (4)</td>
    767. 

  767. <td class="tabledata">0.8052 (4)</td>
    768. 

  768. <td class="tabledata">0.7069 (4)</td>
    769. 

  769. <td class="tabledata">0.0492 (12)</td>
    770. 

  770. <td class="tabledata"/>
    771. 

  771. </tr>
    772. 

  772. 

  773. <tr>
    774. 

  774. <td class="tabledata">C2</td>
    775. 

  775. <td class="tabledata">0.8007 (5)</td>
    776. 

  776. <td class="tabledata">0.9823 (5)</td>
    777. 

  777. <td class="tabledata">0.7944 (4)</td>
    778. 

  778. <td class="tabledata">0.0631 (15)</td>
    779. 

  779. <td class="tabledata"/>
    780. 

  780. </tr>
    781. 

  781. 

  782. <tr>
    783. 

  783. <td class="tabledata">C3</td>
    784. 

  784. <td class="tabledata">0.7572 (5)</td>
    785. 

  785. <td class="tabledata">0.8072 (5)</td>
    786. 

  786. <td class="tabledata">0.9152 (5)</td>
    787. 

  787. <td class="tabledata">0.0627 (15)</td>
    788. 

  788. <td class="tabledata"/>
    789. 

  789. </tr>
    790. 

  790. 

  791. <tr>
    792. 

  792. <td class="tabledata">C4</td>
    793. 

  793. <td class="tabledata">0.8933 (4)</td>
    794. 

  794. <td class="tabledata">0.8394 (4)</td>
    795. 

  795. <td class="tabledata">0.6786 (5)</td>
    796. 

  796. <td class="tabledata">0.0566 (13)</td>
    797. 

  797. <td class="tabledata"/>
    798. 

  798. </tr>
    799. 

  799. 

  800. <tr>
    801. 

  801. <td class="tabledata">C5</td>
    802. 

  802. <td class="tabledata">0.9534 (5)</td>
    803. 

  803. <td class="tabledata">0.8515 (5)</td>
    804. 

  804. <td class="tabledata">0.8931 (5)</td>
    805. 

  805. <td class="tabledata">0.0689 (16)</td>
    806. 

  806. <td class="tabledata"/>
    807. 

  807. </tr>
    808. 

  808. 

  809. <tr>
    810. 

  810. <td class="tabledata">C6</td>
    811. 

  811. <td class="tabledata">0.8496 (4)</td>
    812. 

  812. <td class="tabledata">0.6625 (4)</td>
    813. 

  813. <td class="tabledata">0.7962 (4)</td>
    814. 

  814. <td class="tabledata">0.0449 (11)</td>
    815. 

  815. <td class="tabledata"/>
    816. 

  816. </tr>
    817. 

  817. 

  818. <tr>
    819. 

  819. <td class="tabledata">C7</td>
    820. 

  820. <td class="tabledata">0.9547 (4)</td>
    821. 

  821. <td class="tabledata">0.6101 (5)</td>
    822. 

  822. <td class="tabledata">0.7899 (6)</td>
    823. 

  823. <td class="tabledata">0.086 (2)</td>
    824. 

  824. <td class="tabledata"/>
    825. 

  825. </tr>
    826. 

  826. 

  827. <tr>
    828. 

  828. <td class="tabledata">H7A</td>
    829. 

  829. <td class="tabledata">1.0080</td>
    830. 

  830. <td class="tabledata">0.6678</td>
    831. 

  831. <td class="tabledata">0.7871</td>
    832. 

  832. <td class="tabledata">0.129*</td>
    833. 

  833. <td class="tabledata"/>
    834. 

  834. </tr>
    835. 

  835. 

  836. <tr>
    837. 

  837. <td class="tabledata">H7B</td>
    838. 

  838. <td class="tabledata">0.9469</td>
    839. 

  839. <td class="tabledata">0.5645</td>
    840. 

  840. <td class="tabledata">0.7256</td>
    841. 

  841. <td class="tabledata">0.129*</td>
    842. 

  842. <td class="tabledata"/>
    843. 

  843. </tr>
    844. 

  844. 

  845. <tr>
    846. 

  846. <td class="tabledata">H7C</td>
    847. 

  847. <td class="tabledata">0.9780</td>
    848. 

  848. <td class="tabledata">0.5639</td>
    849. 

  849. <td class="tabledata">0.8528</td>
    850. 

  850. <td class="tabledata">0.129*</td>
    851. 

  851. <td class="tabledata"/>
    852. 

  852. </tr>
    853. 

  853. 

  854. <tr>
    855. 

  855. <td class="tabledata">C8</td>
    856. 

  856. <td class="tabledata">0.8066 (5)</td>
    857. 

  857. <td class="tabledata">0.4232 (6)</td>
    858. 

  858. <td class="tabledata">0.9667 (5)</td>
    859. 

  859. <td class="tabledata">0.0733 (18)</td>
    860. 

  860. <td class="tabledata"/>
    861. 

  861. </tr>
    862. 

  862. 

  863. <tr>
    864. 

  864. <td class="tabledata">H8</td>
    865. 

  865. <td class="tabledata">0.8737</td>
    866. 

  866. <td class="tabledata">0.4599</td>
    867. 

  867. <td class="tabledata">0.9772</td>
    868. 

  868. <td class="tabledata">0.088*</td>
    869. 

  869. <td class="tabledata"/>
    870. 

  870. </tr>
    871. 

  871. 

  872. <tr>
    873. 

  873. <td class="tabledata">C9</td>
    874. 

  874. <td class="tabledata">0.7144 (6)</td>
    875. 

  875. <td class="tabledata">0.4611 (5)</td>
    876. 

  876. <td class="tabledata">0.9977 (4)</td>
    877. 

  877. <td class="tabledata">0.0769 (19)</td>
    878. 

  878. <td class="tabledata"/>
    879. 

  879. </tr>
    880. 

  880. 

  881. <tr>
    882. 

  882. <td class="tabledata">H9</td>
    883. 

  883. <td class="tabledata">0.7065</td>
    884. 

  884. <td class="tabledata">0.5287</td>
    885. 

  885. <td class="tabledata">1.0332</td>
    886. 

  886. <td class="tabledata">0.092*</td>
    887. 

  887. <td class="tabledata"/>
    888. 

  888. </tr>
    889. 

  889. 

  890. <tr>
    891. 

  891. <td class="tabledata">C10</td>
    892. 

  892. <td class="tabledata">0.6349 (5)</td>
    893. 

  893. <td class="tabledata">0.3814 (6)</td>
    894. 

  894. <td class="tabledata">0.9672 (4)</td>
    895. 

  895. <td class="tabledata">0.0758 (18)</td>
    896. 

  896. <td class="tabledata"/>
    897. 

  897. </tr>
    898. 

  898. 

  899. <tr>
    900. 

  900. <td class="tabledata">H10</td>
    901. 

  901. <td class="tabledata">0.5635</td>
    902. 

  902. <td class="tabledata">0.3850</td>
    903. 

  903. <td class="tabledata">0.9787</td>
    904. 

  904. <td class="tabledata">0.091*</td>
    905. 

  905. <td class="tabledata"/>
    906. 

  906. </tr>
    907. 

  907. 

  908. <tr>
    909. 

  909. <td class="tabledata">C11</td>
    910. 

  910. <td class="tabledata">0.6779 (6)</td>
    911. 

  911. <td class="tabledata">0.2982 (5)</td>
    912. 

  912. <td class="tabledata">0.9184 (5)</td>
    913. 

  913. <td class="tabledata">0.0762 (19)</td>
    914. 

  914. <td class="tabledata"/>
    915. 

  915. </tr>
    916. 

  916. 

  917. <tr>
    918. 

  918. <td class="tabledata">H11</td>
    919. 

  919. <td class="tabledata">0.6414</td>
    920. 

  920. <td class="tabledata">0.2335</td>
    921. 

  921. <td class="tabledata">0.8893</td>
    922. 

  922. <td class="tabledata">0.091*</td>
    923. 

  923. <td class="tabledata"/>
    924. 

  924. </tr>
    925. 

  925. 

  926. <tr>
    927. 

  927. <td class="tabledata">C12</td>
    928. 

  928. <td class="tabledata">0.7831 (6)</td>
    929. 

  929. <td class="tabledata">0.3228 (5)</td>
    930. 

  930. <td class="tabledata">0.9179 (5)</td>
    931. 

  931. <td class="tabledata">0.0711 (17)</td>
    932. 

  932. <td class="tabledata"/>
    933. 

  933. </tr>
    934. 

  934. 

  935. <tr>
    936. 

  936. <td class="tabledata">H12</td>
    937. 

  937. <td class="tabledata">0.8315</td>
    938. 

  938. <td class="tabledata">0.2779</td>
    939. 

  939. <td class="tabledata">0.8887</td>
    940. 

  940. <td class="tabledata">0.085*</td>
    941. 

  941. <td class="tabledata"/>
    942. 

  942. </tr>
    943. 

  943. 

  944. <tr>
    945. 

  945. <td class="tabledata">C13</td>
    946. 

  946. <td class="tabledata">0.7269 (6)</td>
    947. 

  947. <td class="tabledata">0.4442 (6)</td>
    948. 

  948. <td class="tabledata">0.6179 (5)</td>
    949. 

  949. <td class="tabledata">0.081 (2)</td>
    950. 

  950. <td class="tabledata"/>
    951. 

  951. </tr>
    952. 

  952. 

  953. <tr>
    954. 

  954. <td class="tabledata">H13</td>
    955. 

  955. <td class="tabledata">0.7843</td>
    956. 

  956. <td class="tabledata">0.4867</td>
    957. 

  957. <td class="tabledata">0.6012</td>
    958. 

  958. <td class="tabledata">0.097*</td>
    959. 

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

  960. </tr>
    961. 

  961. 

  962. <tr>
    963. 

  963. <td class="tabledata">C14</td>
    964. 

  964. <td class="tabledata">0.6228 (6)</td>
    965. 

  965. <td class="tabledata">0.4758 (6)</td>
    966. 

  966. <td class="tabledata">0.6006 (5)</td>
    967. 

  967. <td class="tabledata">0.084 (2)</td>
    968. 

  968. <td class="tabledata"/>
    969. 

  969. </tr>
    970. 

  970. 

  971. <tr>
    972. 

  972. <td class="tabledata">H14</td>
    973. 

  973. <td class="tabledata">0.5943</td>
    974. 

  974. <td class="tabledata">0.5445</td>
    975. 

  975. <td class="tabledata">0.5727</td>
    976. 

  976. <td class="tabledata">0.100*</td>
    977. 

  977. <td class="tabledata"/>
    978. 

  978. </tr>
    979. 

  979. 

  980. <tr>
    981. 

  981. <td class="tabledata">C15</td>
    982. 

  982. <td class="tabledata">0.5653 (7)</td>
    983. 

  983. <td class="tabledata">0.3857 (10)</td>
    984. 

  984. <td class="tabledata">0.6326 (6)</td>
    985. 

  985. <td class="tabledata">0.119 (3)</td>
    986. 

  986. <td class="tabledata"/>
    987. 

  987. </tr>
    988. 

  988. 

  989. <tr>
    990. 

  990. <td class="tabledata">H15</td>
    991. 

  991. <td class="tabledata">0.4901</td>
    992. 

  992. <td class="tabledata">0.3814</td>
    993. 

  993. <td class="tabledata">0.6282</td>
    994. 

  994. <td class="tabledata">0.142*</td>
    995. 

  995. <td class="tabledata"/>
    996. 

  996. </tr>
    997. 

  997. 

  998. <tr>
    999. 

  999. <td class="tabledata">C16</td>
    1000. 

  1000. <td class="tabledata">0.6386 (11)</td>
    1001. 

  1001. <td class="tabledata">0.3060 (7)</td>
    1002. 

  1002. <td class="tabledata">0.6711 (6)</td>
    1003. 

  1003. <td class="tabledata">0.124 (4)</td>
    1004. 

  1004. <td class="tabledata"/>
    1005. 

  1005. </tr>
    1006. 

  1006. 

  1007. <tr>
    1008. 

  1008. <td class="tabledata">H16</td>
    1009. 

  1009. <td class="tabledata">0.6228</td>
    1010. 

  1010. <td class="tabledata">0.2365</td>
    1011. 

  1011. <td class="tabledata">0.6989</td>
    1012. 

  1012. <td class="tabledata">0.149*</td>
    1013. 

  1013. <td class="tabledata"/>
    1014. 

  1014. </tr>
    1015. 

  1015. 

  1016. <tr>
    1017. 

  1017. <td class="tabledata">C17</td>
    1018. 

  1018. <td class="tabledata">0.7361 (9)</td>
    1019. 

  1019. <td class="tabledata">0.3420 (7)</td>
    1020. 

  1020. <td class="tabledata">0.6632 (5)</td>
    1021. 

  1021. <td class="tabledata">0.106 (3)</td>
    1022. 

  1022. <td class="tabledata"/>
    1023. 

  1023. </tr>
    1024. 

  1024. 

  1025. <tr>
    1026. 

  1026. <td class="tabledata">H17</td>
    1027. 

  1027. <td class="tabledata">0.8011</td>
    1028. 

  1028. <td class="tabledata">0.3027</td>
    1029. 

  1029. <td class="tabledata">0.6854</td>
    1030. 

  1030. <td class="tabledata">0.127*</td>
    1031. 

  1031. <td class="tabledata"/>
    1032. 

  1032. </tr>
    1033. 

  1033. </table>
    1034. 

  1034. </div>
    1035. 

  1035. 

  1036. <!-- endtablewrapcoordsdiv -->
    1037. 

  1037. <div class="tablewrapadps"><a id="atomicdisplacement1" name="atomicdisplacement1"/> <span class="heading3">Atomic
    1038. 

  1038. displacement parameters (Å<sup>2</sup>)</span>
    1039. 

  1039. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    1040. 

  1040. <table style="table-layout:fixed" width="100%" summary="" class="tabledata">
    1041. 

  1041. <tr>
    1042. 

  1042. <td class="tabledata"/>
    1043. 

  1043. <td class="tabledata"><i>U</i><sup>11</sup></td>
    1044. 

  1044. <td class="tabledata"><i>U</i><sup>22</sup></td>
    1045. 

  1045. <td class="tabledata"><i>U</i><sup>33</sup></td>
    1046. 

  1046. <td class="tabledata"><i>U</i><sup>12</sup></td>
    1047. 

  1047. <td class="tabledata"><i>U</i><sup>13</sup></td>
    1048. 

  1048. <td class="tabledata"><i>U</i><sup>23</sup></td>
    1049. 

  1049. </tr>
    1050. 

  1050. 

  1051. <tr>
    1052. 

  1052. <td class="tabledata">Zr1</td>
    1053. 

  1053. <td class="tabledata">0.0412 (3)</td>
    1054. 

  1054. <td class="tabledata">0.0306 (2)</td>
    1055. 

  1055. <td class="tabledata">0.0410 (3)</td>
    1056. 

  1056. <td class="tabledata"><span style="font-family:Times">?</span>0.0002 (2)</td>
    1057. 

  1057. <td class="tabledata">0.00175 (18)</td>
    1058. 

  1058. <td class="tabledata">0.0023 (2)</td>
    1059. 

  1059. </tr>
    1060. 

  1060. 

  1061. <tr>
    1062. 

  1062. <td class="tabledata">Cr2</td>
    1063. 

  1063. <td class="tabledata">0.0464 (5)</td>
    1064. 

  1064. <td class="tabledata">0.0299 (4)</td>
    1065. 

  1065. <td class="tabledata">0.0544 (5)</td>
    1066. 

  1066. <td class="tabledata">0.0011 (3)</td>
    1067. 

  1067. <td class="tabledata">0.0054 (4)</td>
    1068. 

  1068. <td class="tabledata">0.0004 (3)</td>
    1069. 

  1069. </tr>
    1070. 

  1070. 

  1071. <tr>
    1072. 

  1072. <td class="tabledata">Cl1</td>
    1073. 

  1073. <td class="tabledata">0.0717 (11)</td>
    1074. 

  1074. <td class="tabledata">0.0871 (13)</td>
    1075. 

  1075. <td class="tabledata">0.1666 (19)</td>
    1076. 

  1076. <td class="tabledata">0.0361 (10)</td>
    1077. 

  1077. <td class="tabledata">0.0464 (12)</td>
    1078. 

  1078. <td class="tabledata">0.0408 (12)</td>
    1079. 

  1079. </tr>
    1080. 

  1080. 

  1081. <tr>
    1082. 

  1082. <td class="tabledata">O1</td>
    1083. 

  1083. <td class="tabledata">0.048 (2)</td>
    1084. 

  1084. <td class="tabledata">0.097 (3)</td>
    1085. 

  1085. <td class="tabledata">0.084 (3)</td>
    1086. 

  1086. <td class="tabledata">0.002 (2)</td>
    1087. 

  1087. <td class="tabledata"><span style="font-family:Times">?</span>0.005 (2)</td>
    1088. 

  1088. <td class="tabledata">0.002 (2)</td>
    1089. 

  1089. </tr>
    1090. 

  1090. 

  1091. <tr>
    1092. 

  1092. <td class="tabledata">O2</td>
    1093. 

  1093. <td class="tabledata">0.121 (4)</td>
    1094. 

  1094. <td class="tabledata">0.035 (2)</td>
    1095. 

  1095. <td class="tabledata">0.140 (4)</td>
    1096. 

  1096. <td class="tabledata">0.013 (2)</td>
    1097. 

  1097. <td class="tabledata">0.013 (3)</td>
    1098. 

  1098. <td class="tabledata"><span style="font-family:Times">?</span>0.005 (2)</td>
    1099. 

  1099. </tr>
    1100. 

  1100. 

  1101. <tr>
    1102. 

  1102. <td class="tabledata">O3</td>
    1103. 

  1103. <td class="tabledata">0.134 (5)</td>
    1104. 

  1104. <td class="tabledata">0.122 (4)</td>
    1105. 

  1105. <td class="tabledata">0.076 (3)</td>
    1106. 

  1106. <td class="tabledata">0.023 (4)</td>
    1107. 

  1107. <td class="tabledata">0.053 (3)</td>
    1108. 

  1108. <td class="tabledata">0.009 (3)</td>
    1109. 

  1109. </tr>
    1110. 

  1110. 

  1111. <tr>
    1112. 

  1112. <td class="tabledata">O4</td>
    1113. 

  1113. <td class="tabledata">0.086 (3)</td>
    1114. 

  1114. <td class="tabledata">0.096 (3)</td>
    1115. 

  1115. <td class="tabledata">0.094 (3)</td>
    1116. 

  1116. <td class="tabledata"><span style="font-family:Times">?</span>0.016 (3)</td>
    1117. 

  1117. <td class="tabledata">0.042 (3)</td>
    1118. 

  1118. <td class="tabledata"><span style="font-family:Times">?</span>0.007 (3)</td>
    1119. 

  1119. </tr>
    1120. 

  1120. 

  1121. <tr>
    1122. 

  1122. <td class="tabledata">O5</td>
    1123. 

  1123. <td class="tabledata">0.077 (3)</td>
    1124. 

  1124. <td class="tabledata">0.118 (4)</td>
    1125. 

  1125. <td class="tabledata">0.132 (4)</td>
    1126. 

  1126. <td class="tabledata"><span style="font-family:Times">?</span>0.015 (3)</td>
    1127. 

  1127. <td class="tabledata"><span style="font-family:Times">?</span>0.033 (3)</td>
    1128. 

  1128. <td class="tabledata"><span style="font-family:Times">?</span>0.002 (4)</td>
    1129. 

  1129. </tr>
    1130. 

  1130. 

  1131. <tr>
    1132. 

  1132. <td class="tabledata">O6</td>
    1133. 

  1133. <td class="tabledata">0.052 (2)</td>
    1134. 

  1134. <td class="tabledata">0.0333 (18)</td>
    1135. 

  1135. <td class="tabledata">0.073 (2)</td>
    1136. 

  1136. <td class="tabledata"><span style="font-family:Times">?</span>0.0062 (16)</td>
    1137. 

  1137. <td class="tabledata">0.0079 (17)</td>
    1138. 

  1138. <td class="tabledata"><span style="font-family:Times">?</span>0.0001 (16)</td>
    1139. 

  1139. </tr>
    1140. 

  1140. 

  1141. <tr>
    1142. 

  1142. <td class="tabledata">C1</td>
    1143. 

  1143. <td class="tabledata">0.058 (3)</td>
    1144. 

  1144. <td class="tabledata">0.039 (3)</td>
    1145. 

  1145. <td class="tabledata">0.054 (3)</td>
    1146. 

  1146. <td class="tabledata">0.008 (2)</td>
    1147. 

  1147. <td class="tabledata">0.018 (3)</td>
    1148. 

  1148. <td class="tabledata">0.005 (2)</td>
    1149. 

  1149. </tr>
    1150. 

  1150. 

  1151. <tr>
    1152. 

  1152. <td class="tabledata">C2</td>
    1153. 

  1153. <td class="tabledata">0.074 (4)</td>
    1154. 

  1154. <td class="tabledata">0.041 (3)</td>
    1155. 

  1155. <td class="tabledata">0.071 (4)</td>
    1156. 

  1156. <td class="tabledata">0.004 (3)</td>
    1157. 

  1157. <td class="tabledata">0.007 (3)</td>
    1158. 

  1158. <td class="tabledata"><span style="font-family:Times">?</span>0.003 (3)</td>
    1159. 

  1159. </tr>
    1160. 

  1160. 

  1161. <tr>
    1162. 

  1162. <td class="tabledata">C3</td>
    1163. 

  1163. <td class="tabledata">0.076 (4)</td>
    1164. 

  1164. <td class="tabledata">0.055 (3)</td>
    1165. 

  1165. <td class="tabledata">0.057 (3)</td>
    1166. 

  1166. <td class="tabledata">0.008 (3)</td>
    1167. 

  1167. <td class="tabledata">0.010 (3)</td>
    1168. 

  1168. <td class="tabledata"><span style="font-family:Times">?</span>0.005 (3)</td>
    1169. 

  1169. </tr>
    1170. 

  1170. 

  1171. <tr>
    1172. 

  1172. <td class="tabledata">C4</td>
    1173. 

  1173. <td class="tabledata">0.054 (3)</td>
    1174. 

  1174. <td class="tabledata">0.045 (3)</td>
    1175. 

  1175. <td class="tabledata">0.071 (4)</td>
    1176. 

  1176. <td class="tabledata"><span style="font-family:Times">?</span>0.008 (3)</td>
    1177. 

  1177. <td class="tabledata">0.014 (3)</td>
    1178. 

  1178. <td class="tabledata">0.000 (3)</td>
    1179. 

  1179. </tr>
    1180. 

  1180. 

  1181. <tr>
    1182. 

  1182. <td class="tabledata">C5</td>
    1183. 

  1183. <td class="tabledata">0.061 (4)</td>
    1184. 

  1184. <td class="tabledata">0.052 (3)</td>
    1185. 

  1185. <td class="tabledata">0.088 (4)</td>
    1186. 

  1186. <td class="tabledata"><span style="font-family:Times">?</span>0.007 (3)</td>
    1187. 

  1187. <td class="tabledata"><span style="font-family:Times">?</span>0.002 (3)</td>
    1188. 

  1188. <td class="tabledata"><span style="font-family:Times">?</span>0.003 (3)</td>
    1189. 

  1189. </tr>
    1190. 

  1190. 

  1191. <tr>
    1192. 

  1192. <td class="tabledata">C6</td>
    1193. 

  1193. <td class="tabledata">0.044 (3)</td>
    1194. 

  1194. <td class="tabledata">0.036 (3)</td>
    1195. 

  1195. <td class="tabledata">0.052 (3)</td>
    1196. 

  1196. <td class="tabledata">0.000 (2)</td>
    1197. 

  1197. <td class="tabledata">0.003 (2)</td>
    1198. 

  1198. <td class="tabledata">0.002 (2)</td>
    1199. 

  1199. </tr>
    1200. 

  1200. 

  1201. <tr>
    1202. 

  1202. <td class="tabledata">C7</td>
    1203. 

  1203. <td class="tabledata">0.048 (3)</td>
    1204. 

  1204. <td class="tabledata">0.049 (3)</td>
    1205. 

  1205. <td class="tabledata">0.160 (7)</td>
    1206. 

  1206. <td class="tabledata">0.008 (3)</td>
    1207. 

  1207. <td class="tabledata">0.016 (4)</td>
    1208. 

  1208. <td class="tabledata">0.004 (4)</td>
    1209. 

  1209. </tr>
    1210. 

  1210. 

  1211. <tr>
    1212. 

  1212. <td class="tabledata">C8</td>
    1213. 

  1213. <td class="tabledata">0.073 (4)</td>
    1214. 

  1214. <td class="tabledata">0.076 (4)</td>
    1215. 

  1215. <td class="tabledata">0.058 (4)</td>
    1216. 

  1216. <td class="tabledata"><span style="font-family:Times">?</span>0.007 (4)</td>
    1217. 

  1217. <td class="tabledata"><span style="font-family:Times">?</span>0.020 (3)</td>
    1218. 

  1218. <td class="tabledata">0.016 (3)</td>
    1219. 

  1219. </tr>
    1220. 

  1220. 

  1221. <tr>
    1222. 

  1222. <td class="tabledata">C9</td>
    1223. 

  1223. <td class="tabledata">0.115 (6)</td>
    1224. 

  1224. <td class="tabledata">0.071 (4)</td>
    1225. 

  1225. <td class="tabledata">0.041 (3)</td>
    1226. 

  1226. <td class="tabledata">0.015 (4)</td>
    1227. 

  1227. <td class="tabledata">0.004 (3)</td>
    1228. 

  1228. <td class="tabledata"><span style="font-family:Times">?</span>0.011 (3)</td>
    1229. 

  1229. </tr>
    1230. 

  1230. 

  1231. <tr>
    1232. 

  1232. <td class="tabledata">C10</td>
    1233. 

  1233. <td class="tabledata">0.083 (5)</td>
    1234. 

  1234. <td class="tabledata">0.099 (5)</td>
    1235. 

  1235. <td class="tabledata">0.047 (3)</td>
    1236. 

  1236. <td class="tabledata"><span style="font-family:Times">?</span>0.006 (4)</td>
    1237. 

  1237. <td class="tabledata">0.019 (3)</td>
    1238. 

  1238. <td class="tabledata">0.015 (3)</td>
    1239. 

  1239. </tr>
    1240. 

  1240. 

  1241. <tr>
    1242. 

  1242. <td class="tabledata">C11</td>
    1243. 

  1243. <td class="tabledata">0.124 (6)</td>
    1244. 

  1244. <td class="tabledata">0.049 (3)</td>
    1245. 

  1245. <td class="tabledata">0.050 (4)</td>
    1246. 

  1246. <td class="tabledata"><span style="font-family:Times">?</span>0.013 (4)</td>
    1247. 

  1247. <td class="tabledata">0.002 (4)</td>
    1248. 

  1248. <td class="tabledata">0.014 (3)</td>
    1249. 

  1249. </tr>
    1250. 

  1250. 

  1251. <tr>
    1252. 

  1252. <td class="tabledata">C12</td>
    1253. 

  1253. <td class="tabledata">0.084 (5)</td>
    1254. 

  1254. <td class="tabledata">0.065 (4)</td>
    1255. 

  1255. <td class="tabledata">0.061 (4)</td>
    1256. 

  1256. <td class="tabledata">0.026 (4)</td>
    1257. 

  1257. <td class="tabledata">0.005 (3)</td>
    1258. 

  1258. <td class="tabledata">0.020 (3)</td>
    1259. 

  1259. </tr>
    1260. 

  1260. 

  1261. <tr>
    1262. 

  1262. <td class="tabledata">C13</td>
    1263. 

  1263. <td class="tabledata">0.104 (6)</td>
    1264. 

  1264. <td class="tabledata">0.093 (5)</td>
    1265. 

  1265. <td class="tabledata">0.048 (3)</td>
    1266. 

  1266. <td class="tabledata"><span style="font-family:Times">?</span>0.021 (4)</td>
    1267. 

  1267. <td class="tabledata">0.019 (4)</td>
    1268. 

  1268. <td class="tabledata"><span style="font-family:Times">?</span>0.003 (3)</td>
    1269. 

  1269. </tr>
    1270. 

  1270. 

  1271. <tr>
    1272. 

  1272. <td class="tabledata">C14</td>
    1273. 

  1273. <td class="tabledata">0.100 (5)</td>
    1274. 

  1274. <td class="tabledata">0.094 (5)</td>
    1275. 

  1275. <td class="tabledata">0.048 (3)</td>
    1276. 

  1276. <td class="tabledata"><span style="font-family:Times">?</span>0.010 (5)</td>
    1277. 

  1277. <td class="tabledata"><span style="font-family:Times">?</span>0.007 (3)</td>
    1278. 

  1278. <td class="tabledata">0.023 (3)</td>
    1279. 

  1279. </tr>
    1280. 

  1280. 

  1281. <tr>
    1282. 

  1282. <td class="tabledata">C15</td>
    1283. 

  1283. <td class="tabledata">0.104 (6)</td>
    1284. 

  1284. <td class="tabledata">0.185 (10)</td>
    1285. 

  1285. <td class="tabledata">0.053 (4)</td>
    1286. 

  1286. <td class="tabledata"><span style="font-family:Times">?</span>0.072 (7)</td>
    1287. 

  1287. <td class="tabledata"><span style="font-family:Times">?</span>0.021 (4)</td>
    1288. 

  1288. <td class="tabledata"><span style="font-family:Times">?</span>0.008 (5)</td>
    1289. 

  1289. </tr>
    1290. 

  1290. 

  1291. <tr>
    1292. 

  1292. <td class="tabledata">C16</td>
    1293. 

  1293. <td class="tabledata">0.232 (12)</td>
    1294. 

  1294. <td class="tabledata">0.088 (6)</td>
    1295. 

  1295. <td class="tabledata">0.047 (4)</td>
    1296. 

  1296. <td class="tabledata"><span style="font-family:Times">?</span>0.088 (8)</td>
    1297. 

  1297. <td class="tabledata">0.009 (6)</td>
    1298. 

  1298. <td class="tabledata"><span style="font-family:Times">?</span>0.022 (4)</td>
    1299. 

  1299. </tr>
    1300. 

  1300. 

  1301. <tr>
    1302. 

  1302. <td class="tabledata">C17</td>
    1303. 

  1303. <td class="tabledata">0.188 (10)</td>
    1304. 

  1304. <td class="tabledata">0.076 (5)</td>
    1305. 

  1305. <td class="tabledata">0.058 (4)</td>
    1306. 

  1306. <td class="tabledata">0.042 (6)</td>
    1307. 

  1307. <td class="tabledata">0.032 (5)</td>
    1308. 

  1308. <td class="tabledata"><span style="font-family:Times">?</span>0.012 (4)</td>
    1309. 

  1309. </tr>
    1310. 

  1310. </table>
    1311. 

  1311. </div>
    1312. 

  1312. 

  1313. <!-- endtablewrapadpsdiv -->
    1314. 

  1314. <div class="tablewrapgeomlong"><a id="geometricparameters1" name="geometricparameters1"/> <span class="heading3">Geometric
    1315. 

  1315. parameters (Å, °)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span>
    1316. 

  1316. <!-- endtoplinkspan --><!-- startgeom -->
    1317. 

  1317. <table style="table-layout:fixed" width="100%" summary="" class="tabledata">
    1318. 

  1318. <colgroup span="4">
    1319. 

  1319. <col width="30%"/>
    1320. 

  1320. <col width="20%"/>
    1321. 

  1321. <col width="30%"/>
    1322. 

  1322. <col width="20%"/></colgroup>
    1323. 

  1323. 

  1324. <tr>
    1325. 

  1325. <td width="30%" class="tabledata">Zr1-O6</td>
    1326. 

  1326. <td width="20%" class="tabledata">2.041 (3)</td>
    1327. 

  1327. <td width="30%" class="tabledata">C6-C7</td>
    1328. 

  1328. <td width="20%" class="tabledata">1.498 (7)</td>
    1329. 

  1329. </tr>
    1330. 

  1330. 

  1331. <tr>
    1332. 

  1332. <td width="30%" class="tabledata">Zr1-Cl1</td>
    1333. 

  1333. <td width="20%" class="tabledata">2.4205 (16)</td>
    1334. 

  1334. <td width="30%" class="tabledata">C7-H7A</td>
    1335. 

  1335. <td width="20%" class="tabledata">0.9800</td>
    1336. 

  1336. </tr>
    1337. 

  1337. 

  1338. <tr>
    1339. 

  1339. <td width="30%" class="tabledata">Zr1-C16</td>
    1340. 

  1340. <td width="20%" class="tabledata">2.463 (7)</td>
    1341. 

  1341. <td width="30%" class="tabledata">C7-H7B</td>
    1342. 

  1342. <td width="20%" class="tabledata">0.9800</td>
    1343. 

  1343. </tr>
    1344. 

  1344. 

  1345. <tr>
    1346. 

  1346. <td width="30%" class="tabledata">Zr1-C17</td>
    1347. 

  1347. <td width="20%" class="tabledata">2.470 (6)</td>
    1348. 

  1348. <td width="30%" class="tabledata">C7-H7C</td>
    1349. 

  1349. <td width="20%" class="tabledata">0.9800</td>
    1350. 

  1350. </tr>
    1351. 

  1351. 

  1352. <tr>
    1353. 

  1353. <td width="30%" class="tabledata">Zr1-C12</td>
    1354. 

  1354. <td width="20%" class="tabledata">2.476 (5)</td>
    1355. 

  1355. <td width="30%" class="tabledata">C8-C12</td>
    1356. 

  1356. <td width="20%" class="tabledata">1.373 (8)</td>
    1357. 

  1357. </tr>
    1358. 

  1358. 

  1359. <tr>
    1360. 

  1360. <td width="30%" class="tabledata">Zr1-C11</td>
    1361. 

  1361. <td width="20%" class="tabledata">2.483 (5)</td>
    1362. 

  1362. <td width="30%" class="tabledata">C8-C9</td>
    1363. 

  1363. <td width="20%" class="tabledata">1.387 (9)</td>
    1364. 

  1364. </tr>
    1365. 

  1365. 

  1366. <tr>
    1367. 

  1367. <td width="30%" class="tabledata">Zr1-C15</td>
    1368. 

  1368. <td width="20%" class="tabledata">2.490 (6)</td>
    1369. 

  1369. <td width="30%" class="tabledata">C8-H8</td>
    1370. 

  1370. <td width="20%" class="tabledata">0.9500</td>
    1371. 

  1371. </tr>
    1372. 

  1372. 

  1373. <tr>
    1374. 

  1374. <td width="30%" class="tabledata">Zr1-C8</td>
    1375. 

  1375. <td width="20%" class="tabledata">2.492 (5)</td>
    1376. 

  1376. <td width="30%" class="tabledata">C9-C10</td>
    1377. 

  1377. <td width="20%" class="tabledata">1.400 (9)</td>
    1378. 

  1378. </tr>
    1379. 

  1379. 

  1380. <tr>
    1381. 

  1381. <td width="30%" class="tabledata">Zr1-C9</td>
    1382. 

  1382. <td width="20%" class="tabledata">2.500 (5)</td>
    1383. 

  1383. <td width="30%" class="tabledata">C9-H9</td>
    1384. 

  1384. <td width="20%" class="tabledata">0.9500</td>
    1385. 

  1385. </tr>
    1386. 

  1386. 

  1387. <tr>
    1388. 

  1388. <td width="30%" class="tabledata">Zr1-C10</td>
    1389. 

  1389. <td width="20%" class="tabledata">2.503 (5)</td>
    1390. 

  1390. <td width="30%" class="tabledata">C10-C11</td>
    1391. 

  1391. <td width="20%" class="tabledata">1.354 (9)</td>
    1392. 

  1392. </tr>
    1393. 

  1393. 

  1394. <tr>
    1395. 

  1395. <td width="30%" class="tabledata">Zr1-C14</td>
    1396. 

  1396. <td width="20%" class="tabledata">2.504 (6)</td>
    1397. 

  1397. <td width="30%" class="tabledata">C10-H10</td>
    1398. 

  1398. <td width="20%" class="tabledata">0.9500</td>
    1399. 

  1399. </tr>
    1400. 

  1400. 

  1401. <tr>
    1402. 

  1402. <td width="30%" class="tabledata">Zr1-C13</td>
    1403. 

  1403. <td width="20%" class="tabledata">2.517 (6)</td>
    1404. 

  1404. <td width="30%" class="tabledata">C11-C12</td>
    1405. 

  1405. <td width="20%" class="tabledata">1.374 (9)</td>
    1406. 

  1406. </tr>
    1407. 

  1407. 

  1408. <tr>
    1409. 

  1409. <td width="30%" class="tabledata">Cr2-C2</td>
    1410. 

  1410. <td width="20%" class="tabledata">1.875 (6)</td>
    1411. 

  1411. <td width="30%" class="tabledata">C11-H11</td>
    1412. 

  1412. <td width="20%" class="tabledata">0.9500</td>
    1413. 

  1413. </tr>
    1414. 

  1414. 

  1415. <tr>
    1416. 

  1416. <td width="30%" class="tabledata">Cr2-C5</td>
    1417. 

  1417. <td width="20%" class="tabledata">1.885 (6)</td>
    1418. 

  1418. <td width="30%" class="tabledata">C12-H12</td>
    1419. 

  1419. <td width="20%" class="tabledata">0.9500</td>
    1420. 

  1420. </tr>
    1421. 

  1421. 

  1422. <tr>
    1423. 

  1423. <td width="30%" class="tabledata">Cr2-C3</td>
    1424. 

  1424. <td width="20%" class="tabledata">1.889 (6)</td>
    1425. 

  1425. <td width="30%" class="tabledata">C13-C14</td>
    1426. 

  1426. <td width="20%" class="tabledata">1.358 (9)</td>
    1427. 

  1427. </tr>
    1428. 

  1428. 

  1429. <tr>
    1430. 

  1430. <td width="30%" class="tabledata">Cr2-C4</td>
    1431. 

  1431. <td width="20%" class="tabledata">1.892 (6)</td>
    1432. 

  1432. <td width="30%" class="tabledata">C13-C17</td>
    1433. 

  1433. <td width="20%" class="tabledata">1.362 (9)</td>
    1434. 

  1434. </tr>
    1435. 

  1435. 

  1436. <tr>
    1437. 

  1437. <td width="30%" class="tabledata">Cr2-C1</td>
    1438. 

  1438. <td width="20%" class="tabledata">1.910 (6)</td>
    1439. 

  1439. <td width="30%" class="tabledata">C13-H13</td>
    1440. 

  1440. <td width="20%" class="tabledata">0.9500</td>
    1441. 

  1441. </tr>
    1442. 

  1442. 

  1443. <tr>
    1444. 

  1444. <td width="30%" class="tabledata">Cr2-C6</td>
    1445. 

  1445. <td width="20%" class="tabledata">2.048 (5)</td>
    1446. 

  1446. <td width="30%" class="tabledata">C14-C15</td>
    1447. 

  1447. <td width="20%" class="tabledata">1.417 (10)</td>
    1448. 

  1448. </tr>
    1449. 

  1449. 

  1450. <tr>
    1451. 

  1451. <td width="30%" class="tabledata">O1-C1</td>
    1452. 

  1452. <td width="20%" class="tabledata">1.135 (6)</td>
    1453. 

  1453. <td width="30%" class="tabledata">C14-H14</td>
    1454. 

  1454. <td width="20%" class="tabledata">0.9500</td>
    1455. 

  1455. </tr>
    1456. 

  1456. 

  1457. <tr>
    1458. 

  1458. <td width="30%" class="tabledata">O2-C2</td>
    1459. 

  1459. <td width="20%" class="tabledata">1.146 (6)</td>
    1460. 

  1460. <td width="30%" class="tabledata">C15-C16</td>
    1461. 

  1461. <td width="20%" class="tabledata">1.368 (13)</td>
    1462. 

  1462. </tr>
    1463. 

  1463. 

  1464. <tr>
    1465. 

  1465. <td width="30%" class="tabledata">O3-C3</td>
    1466. 

  1466. <td width="20%" class="tabledata">1.130 (6)</td>
    1467. 

  1467. <td width="30%" class="tabledata">C15-H15</td>
    1468. 

  1468. <td width="20%" class="tabledata">0.9500</td>
    1469. 

  1469. </tr>
    1470. 

  1470. 

  1471. <tr>
    1472. 

  1472. <td width="30%" class="tabledata">O4-C4</td>
    1473. 

  1473. <td width="20%" class="tabledata">1.131 (6)</td>
    1474. 

  1474. <td width="30%" class="tabledata">C16-C17</td>
    1475. 

  1475. <td width="20%" class="tabledata">1.338 (12)</td>
    1476. 

  1476. </tr>
    1477. 

  1477. 

  1478. <tr>
    1479. 

  1479. <td width="30%" class="tabledata">O5-C5</td>
    1480. 

  1480. <td width="20%" class="tabledata">1.141 (7)</td>
    1481. 

  1481. <td width="30%" class="tabledata">C16-H16</td>
    1482. 

  1482. <td width="20%" class="tabledata">0.9500</td>
    1483. 

  1483. </tr>
    1484. 

  1484. 

  1485. <tr>
    1486. 

  1486. <td width="30%" class="tabledata">O6-C6</td>
    1487. 

  1487. <td width="20%" class="tabledata">1.271 (5)</td>
    1488. 

  1488. <td width="30%" class="tabledata">C17-H17</td>
    1489. 

  1489. <td width="20%" class="tabledata">0.9500</td>
    1490. 

  1490. </tr>
    1491. 

  1491. 

  1492. <tr>
    1493. 

  1493. <td width="25%" class="tabledata"/>
    1494. 

  1494. <td width="25%" class="tabledata"/>
    1495. 

  1495. <td width="25%" class="tabledata"/>
    1496. 

  1496. <td width="25%" class="tabledata"/>
    1497. 

  1497. </tr>
    1498. 

  1498. 

  1499. <tr>
    1500. 

  1500. <td width="30%" class="tabledata">O6-Zr1-Cl1</td>
    1501. 

  1501. <td width="20%" class="tabledata">97.24 (10)</td>
    1502. 

  1502. <td width="30%" class="tabledata">C3-Cr2-C6</td>
    1503. 

  1503. <td width="20%" class="tabledata">87.6 (2)</td>
    1504. 

  1504. </tr>
    1505. 

  1505. 

  1506. <tr>
    1507. 

  1507. <td width="30%" class="tabledata">O6-Zr1-C16</td>
    1508. 

  1508. <td width="20%" class="tabledata">130.2 (3)</td>
    1509. 

  1509. <td width="30%" class="tabledata">C4-Cr2-C6</td>
    1510. 

  1510. <td width="20%" class="tabledata">87.8 (2)</td>
    1511. 

  1511. </tr>
    1512. 

  1512. 

  1513. <tr>
    1514. 

  1514. <td width="30%" class="tabledata">Cl1-Zr1-C16</td>
    1515. 

  1515. <td width="20%" class="tabledata">110.7 (3)</td>
    1516. 

  1516. <td width="30%" class="tabledata">C1-Cr2-C6</td>
    1517. 

  1517. <td width="20%" class="tabledata">88.58 (19)</td>
    1518. 

  1518. </tr>
    1519. 

  1519. 

  1520. <tr>
    1521. 

  1521. <td width="30%" class="tabledata">O6-Zr1-C17</td>
    1522. 

  1522. <td width="20%" class="tabledata">100.8 (3)</td>
    1523. 

  1523. <td width="30%" class="tabledata">C6-O6-Zr1</td>
    1524. 

  1524. <td width="20%" class="tabledata">170.5 (3)</td>
    1525. 

  1525. </tr>
    1526. 

  1526. 

  1527. <tr>
    1528. 

  1528. <td width="30%" class="tabledata">Cl1-Zr1-C17</td>
    1529. 

  1529. <td width="20%" class="tabledata">134.4 (2)</td>
    1530. 

  1530. <td width="30%" class="tabledata">O1-C1-Cr2</td>
    1531. 

  1531. <td width="20%" class="tabledata">178.0 (5)</td>
    1532. 

  1532. </tr>
    1533. 

  1533. 

  1534. <tr>
    1535. 

  1535. <td width="30%" class="tabledata">C16-Zr1-C17</td>
    1536. 

  1536. <td width="20%" class="tabledata">31.5 (3)</td>
    1537. 

  1537. <td width="30%" class="tabledata">O2-C2-Cr2</td>
    1538. 

  1538. <td width="20%" class="tabledata">179.2 (6)</td>
    1539. 

  1539. </tr>
    1540. 

  1540. 

  1541. <tr>
    1542. 

  1542. <td width="30%" class="tabledata">O6-Zr1-C12</td>
    1543. 

  1543. <td width="20%" class="tabledata">104.4 (2)</td>
    1544. 

  1544. <td width="30%" class="tabledata">O3-C3-Cr2</td>
    1545. 

  1545. <td width="20%" class="tabledata">178.3 (6)</td>
    1546. 

  1546. </tr>
    1547. 

  1547. 

  1548. <tr>
    1549. 

  1549. <td width="30%" class="tabledata">Cl1-Zr1-C12</td>
    1550. 

  1550. <td width="20%" class="tabledata">133.79 (17)</td>
    1551. 

  1551. <td width="30%" class="tabledata">O4-C4-Cr2</td>
    1552. 

  1552. <td width="20%" class="tabledata">178.7 (5)</td>
    1553. 

  1553. </tr>
    1554. 

  1554. 

  1555. <tr>
    1556. 

  1556. <td width="30%" class="tabledata">C16-Zr1-C12</td>
    1557. 

  1557. <td width="20%" class="tabledata">85.4 (3)</td>
    1558. 

  1558. <td width="30%" class="tabledata">O5-C5-Cr2</td>
    1559. 

  1559. <td width="20%" class="tabledata">177.9 (6)</td>
    1560. 

  1560. </tr>
    1561. 

  1561. 

  1562. <tr>
    1563. 

  1563. <td width="30%" class="tabledata">C17-Zr1-C12</td>
    1564. 

  1564. <td width="20%" class="tabledata">80.9 (2)</td>
    1565. 

  1565. <td width="30%" class="tabledata">O6-C6-C7</td>
    1566. 

  1566. <td width="20%" class="tabledata">112.5 (4)</td>
    1567. 

  1567. </tr>
    1568. 

  1568. 

  1569. <tr>
    1570. 

  1570. <td width="30%" class="tabledata">O6-Zr1-C11</td>
    1571. 

  1571. <td width="20%" class="tabledata">132.73 (19)</td>
    1572. 

  1572. <td width="30%" class="tabledata">O6-C6-Cr2</td>
    1573. 

  1573. <td width="20%" class="tabledata">123.2 (3)</td>
    1574. 

  1574. </tr>
    1575. 

  1575. 

  1576. <tr>
    1577. 

  1577. <td width="30%" class="tabledata">Cl1-Zr1-C11</td>
    1578. 

  1578. <td width="20%" class="tabledata">106.9 (2)</td>
    1579. 

  1579. <td width="30%" class="tabledata">C7-C6-Cr2</td>
    1580. 

  1580. <td width="20%" class="tabledata">124.3 (4)</td>
    1581. 

  1581. </tr>
    1582. 

  1582. 

  1583. <tr>
    1584. 

  1584. <td width="30%" class="tabledata">C16-Zr1-C11</td>
    1585. 

  1585. <td width="20%" class="tabledata">77.9 (3)</td>
    1586. 

  1586. <td width="30%" class="tabledata">C6-C7-H7A</td>
    1587. 

  1587. <td width="20%" class="tabledata">109.5</td>
    1588. 

  1588. </tr>
    1589. 

  1589. 

  1590. <tr>
    1591. 

  1591. <td width="30%" class="tabledata">C17-Zr1-C11</td>
    1592. 

  1592. <td width="20%" class="tabledata">90.6 (3)</td>
    1593. 

  1593. <td width="30%" class="tabledata">C6-C7-H7B</td>
    1594. 

  1594. <td width="20%" class="tabledata">109.5</td>
    1595. 

  1595. </tr>
    1596. 

  1596. 

  1597. <tr>
    1598. 

  1598. <td width="30%" class="tabledata">C12-Zr1-C11</td>
    1599. 

  1599. <td width="20%" class="tabledata">32.2 (2)</td>
    1600. 

  1600. <td width="30%" class="tabledata">H7A-C7-H7B</td>
    1601. 

  1601. <td width="20%" class="tabledata">109.5</td>
    1602. 

  1602. </tr>
    1603. 

  1603. 

  1604. <tr>
    1605. 

  1605. <td width="30%" class="tabledata">O6-Zr1-C15</td>
    1606. 

  1606. <td width="20%" class="tabledata">123.2 (2)</td>
    1607. 

  1607. <td width="30%" class="tabledata">C6-C7-H7C</td>
    1608. 

  1608. <td width="20%" class="tabledata">109.5</td>
    1609. 

  1609. </tr>
    1610. 

  1610. 

  1611. <tr>
    1612. 

  1612. <td width="30%" class="tabledata">Cl1-Zr1-C15</td>
    1613. 

  1613. <td width="20%" class="tabledata">82.4 (3)</td>
    1614. 

  1614. <td width="30%" class="tabledata">H7A-C7-H7C</td>
    1615. 

  1615. <td width="20%" class="tabledata">109.5</td>
    1616. 

  1616. </tr>
    1617. 

  1617. 

  1618. <tr>
    1619. 

  1619. <td width="30%" class="tabledata">C16-Zr1-C15</td>
    1620. 

  1620. <td width="20%" class="tabledata">32.1 (3)</td>
    1621. 

  1621. <td width="30%" class="tabledata">H7B-C7-H7C</td>
    1622. 

  1622. <td width="20%" class="tabledata">109.5</td>
    1623. 

  1623. </tr>
    1624. 

  1624. 

  1625. <tr>
    1626. 

  1626. <td width="30%" class="tabledata">C17-Zr1-C15</td>
    1627. 

  1627. <td width="20%" class="tabledata">52.7 (3)</td>
    1628. 

  1628. <td width="30%" class="tabledata">C12-C8-C9</td>
    1629. 

  1629. <td width="20%" class="tabledata">107.3 (6)</td>
    1630. 

  1630. </tr>
    1631. 

  1631. 

  1632. <tr>
    1633. 

  1633. <td width="30%" class="tabledata">C12-Zr1-C15</td>
    1634. 

  1634. <td width="20%" class="tabledata">116.3 (3)</td>
    1635. 

  1635. <td width="30%" class="tabledata">C12-C8-Zr1</td>
    1636. 

  1636. <td width="20%" class="tabledata">73.3 (3)</td>
    1637. 

  1637. </tr>
    1638. 

  1638. 

  1639. <tr>
    1640. 

  1640. <td width="30%" class="tabledata">C11-Zr1-C15</td>
    1641. 

  1641. <td width="20%" class="tabledata">100.2 (3)</td>
    1642. 

  1642. <td width="30%" class="tabledata">C9-C8-Zr1</td>
    1643. 

  1643. <td width="20%" class="tabledata">74.2 (3)</td>
    1644. 

  1644. </tr>
    1645. 

  1645. 

  1646. <tr>
    1647. 

  1647. <td width="30%" class="tabledata">O6-Zr1-C8</td>
    1648. 

  1648. <td width="20%" class="tabledata">79.46 (18)</td>
    1649. 

  1649. <td width="30%" class="tabledata">C12-C8-H8</td>
    1650. 

  1650. <td width="20%" class="tabledata">126.3</td>
    1651. 

  1651. </tr>
    1652. 

  1652. 

  1653. <tr>
    1654. 

  1654. <td width="30%" class="tabledata">Cl1-Zr1-C8</td>
    1655. 

  1655. <td width="20%" class="tabledata">119.22 (18)</td>
    1656. 

  1656. <td width="30%" class="tabledata">C9-C8-H8</td>
    1657. 

  1657. <td width="20%" class="tabledata">126.3</td>
    1658. 

  1658. </tr>
    1659. 

  1659. 

  1660. <tr>
    1661. 

  1661. <td width="30%" class="tabledata">C16-Zr1-C8</td>
    1662. 

  1662. <td width="20%" class="tabledata">117.0 (3)</td>
    1663. 

  1663. <td width="30%" class="tabledata">Zr1-C8-H8</td>
    1664. 

  1664. <td width="20%" class="tabledata">118.2</td>
    1665. 

  1665. </tr>
    1666. 

  1666. 

  1667. <tr>
    1668. 

  1668. <td width="30%" class="tabledata">C17-Zr1-C8</td>
    1669. 

  1669. <td width="20%" class="tabledata">105.2 (3)</td>
    1670. 

  1670. <td width="30%" class="tabledata">C8-C9-C10</td>
    1671. 

  1671. <td width="20%" class="tabledata">107.4 (6)</td>
    1672. 

  1672. </tr>
    1673. 

  1673. 

  1674. <tr>
    1675. 

  1675. <td width="30%" class="tabledata">C12-Zr1-C8</td>
    1676. 

  1676. <td width="20%" class="tabledata">32.1 (2)</td>
    1677. 

  1677. <td width="30%" class="tabledata">C8-C9-Zr1</td>
    1678. 

  1678. <td width="20%" class="tabledata">73.5 (3)</td>
    1679. 

  1679. </tr>
    1680. 

  1680. 

  1681. <tr>
    1682. 

  1682. <td width="30%" class="tabledata">C11-Zr1-C8</td>
    1683. 

  1683. <td width="20%" class="tabledata">53.3 (2)</td>
    1684. 

  1684. <td width="30%" class="tabledata">C10-C9-Zr1</td>
    1685. 

  1685. <td width="20%" class="tabledata">73.9 (3)</td>
    1686. 

  1686. </tr>
    1687. 

  1687. 

  1688. <tr>
    1689. 

  1689. <td width="30%" class="tabledata">C15-Zr1-C8</td>
    1690. 

  1690. <td width="20%" class="tabledata">148.3 (3)</td>
    1691. 

  1691. <td width="30%" class="tabledata">C8-C9-H9</td>
    1692. 

  1692. <td width="20%" class="tabledata">126.3</td>
    1693. 

  1693. </tr>
    1694. 

  1694. 

  1695. <tr>
    1696. 

  1696. <td width="30%" class="tabledata">O6-Zr1-C9</td>
    1697. 

  1697. <td width="20%" class="tabledata">89.1 (2)</td>
    1698. 

  1698. <td width="30%" class="tabledata">C10-C9-H9</td>
    1699. 

  1699. <td width="20%" class="tabledata">126.3</td>
    1700. 

  1700. </tr>
    1701. 

  1701. 

  1702. <tr>
    1703. 

  1703. <td width="30%" class="tabledata">Cl1-Zr1-C9</td>
    1704. 

  1704. <td width="20%" class="tabledata">87.62 (17)</td>
    1705. 

  1705. <td width="30%" class="tabledata">Zr1-C9-H9</td>
    1706. 

  1706. <td width="20%" class="tabledata">118.3</td>
    1707. 

  1707. </tr>
    1708. 

  1708. 

  1709. <tr>
    1710. 

  1710. <td width="30%" class="tabledata">C16-Zr1-C9</td>
    1711. 

  1711. <td width="20%" class="tabledata">130.9 (3)</td>
    1712. 

  1712. <td width="30%" class="tabledata">C11-C10-C9</td>
    1713. 

  1713. <td width="20%" class="tabledata">107.9 (6)</td>
    1714. 

  1714. </tr>
    1715. 

  1715. 

  1716. <tr>
    1717. 

  1717. <td width="30%" class="tabledata">C17-Zr1-C9</td>
    1718. 

  1718. <td width="20%" class="tabledata">133.9 (2)</td>
    1719. 

  1719. <td width="30%" class="tabledata">C11-C10-Zr1</td>
    1720. 

  1720. <td width="20%" class="tabledata">73.4 (3)</td>
    1721. 

  1721. </tr>
    1722. 

  1722. 

  1723. <tr>
    1724. 

  1724. <td width="30%" class="tabledata">C12-Zr1-C9</td>
    1725. 

  1725. <td width="20%" class="tabledata">53.1 (2)</td>
    1726. 

  1726. <td width="30%" class="tabledata">C9-C10-Zr1</td>
    1727. 

  1727. <td width="20%" class="tabledata">73.6 (3)</td>
    1728. 

  1728. </tr>
    1729. 

  1729. 

  1730. <tr>
    1731. 

  1731. <td width="30%" class="tabledata">C11-Zr1-C9</td>
    1732. 

  1732. <td width="20%" class="tabledata">53.1 (2)</td>
    1733. 

  1733. <td width="30%" class="tabledata">C11-C10-H10</td>
    1734. 

  1734. <td width="20%" class="tabledata">126.0</td>
    1735. 

  1735. </tr>
    1736. 

  1736. 

  1737. <tr>
    1738. 

  1738. <td width="30%" class="tabledata">C15-Zr1-C9</td>
    1739. 

  1739. <td width="20%" class="tabledata">147.1 (3)</td>
    1740. 

  1740. <td width="30%" class="tabledata">C9-C10-H10</td>
    1741. 

  1741. <td width="20%" class="tabledata">126.0</td>
    1742. 

  1742. </tr>
    1743. 

  1743. 

  1744. <tr>
    1745. 

  1745. <td width="30%" class="tabledata">C8-Zr1-C9</td>
    1746. 

  1746. <td width="20%" class="tabledata">32.3 (2)</td>
    1747. 

  1747. <td width="30%" class="tabledata">Zr1-C10-H10</td>
    1748. 

  1748. <td width="20%" class="tabledata">118.8</td>
    1749. 

  1749. </tr>
    1750. 

  1750. 

  1751. <tr>
    1752. 

  1752. <td width="30%" class="tabledata">O6-Zr1-C10</td>
    1753. 

  1753. <td width="20%" class="tabledata">121.38 (19)</td>
    1754. 

  1754. <td width="30%" class="tabledata">C10-C11-C12</td>
    1755. 

  1755. <td width="20%" class="tabledata">108.6 (6)</td>
    1756. 

  1756. </tr>
    1757. 

  1757. 

  1758. <tr>
    1759. 

  1759. <td width="30%" class="tabledata">Cl1-Zr1-C10</td>
    1760. 

  1760. <td width="20%" class="tabledata">81.00 (17)</td>
    1761. 

  1761. <td width="30%" class="tabledata">C10-C11-Zr1</td>
    1762. 

  1762. <td width="20%" class="tabledata">75.1 (3)</td>
    1763. 

  1763. </tr>
    1764. 

  1764. 

  1765. <tr>
    1766. 

  1766. <td width="30%" class="tabledata">C16-Zr1-C10</td>
    1767. 

  1767. <td width="20%" class="tabledata">103.6 (3)</td>
    1768. 

  1768. <td width="30%" class="tabledata">C12-C11-Zr1</td>
    1769. 

  1769. <td width="20%" class="tabledata">73.6 (3)</td>
    1770. 

  1770. </tr>
    1771. 

  1771. 

  1772. <tr>
    1773. 

  1773. <td width="30%" class="tabledata">C17-Zr1-C10</td>
    1774. 

  1774. <td width="20%" class="tabledata">121.9 (3)</td>
    1775. 

  1775. <td width="30%" class="tabledata">C10-C11-H11</td>
    1776. 

  1776. <td width="20%" class="tabledata">125.7</td>
    1777. 

  1777. </tr>
    1778. 

  1778. 

  1779. <tr>
    1780. 

  1780. <td width="30%" class="tabledata">C12-Zr1-C10</td>
    1781. 

  1781. <td width="20%" class="tabledata">52.9 (2)</td>
    1782. 

  1782. <td width="30%" class="tabledata">C12-C11-H11</td>
    1783. 

  1783. <td width="20%" class="tabledata">125.7</td>
    1784. 

  1784. </tr>
    1785. 

  1785. 

  1786. <tr>
    1787. 

  1787. <td width="30%" class="tabledata">C11-Zr1-C10</td>
    1788. 

  1788. <td width="20%" class="tabledata">31.5 (2)</td>
    1789. 

  1789. <td width="30%" class="tabledata">Zr1-C11-H11</td>
    1790. 

  1790. <td width="20%" class="tabledata">117.6</td>
    1791. 

  1791. </tr>
    1792. 

  1792. 

  1793. <tr>
    1794. 

  1794. <td width="30%" class="tabledata">C15-Zr1-C10</td>
    1795. 

  1795. <td width="20%" class="tabledata">114.7 (3)</td>
    1796. 

  1796. <td width="30%" class="tabledata">C8-C12-C11</td>
    1797. 

  1797. <td width="20%" class="tabledata">108.7 (6)</td>
    1798. 

  1798. </tr>
    1799. 

  1799. 

  1800. <tr>
    1801. 

  1801. <td width="30%" class="tabledata">C8-Zr1-C10</td>
    1802. 

  1802. <td width="20%" class="tabledata">53.5 (2)</td>
    1803. 

  1803. <td width="30%" class="tabledata">C8-C12-Zr1</td>
    1804. 

  1804. <td width="20%" class="tabledata">74.6 (3)</td>
    1805. 

  1805. </tr>
    1806. 

  1806. 

  1807. <tr>
    1808. 

  1808. <td width="30%" class="tabledata">C9-Zr1-C10</td>
    1809. 

  1809. <td width="20%" class="tabledata">32.5 (2)</td>
    1810. 

  1810. <td width="30%" class="tabledata">C11-C12-Zr1</td>
    1811. 

  1811. <td width="20%" class="tabledata">74.2 (3)</td>
    1812. 

  1812. </tr>
    1813. 

  1813. 

  1814. <tr>
    1815. 

  1815. <td width="30%" class="tabledata">O6-Zr1-C14</td>
    1816. 

  1816. <td width="20%" class="tabledata">90.23 (19)</td>
    1817. 

  1817. <td width="30%" class="tabledata">C8-C12-H12</td>
    1818. 

  1818. <td width="20%" class="tabledata">125.7</td>
    1819. 

  1819. </tr>
    1820. 

  1820. 

  1821. <tr>
    1822. 

  1822. <td width="30%" class="tabledata">Cl1-Zr1-C14</td>
    1823. 

  1823. <td width="20%" class="tabledata">85.7 (2)</td>
    1824. 

  1824. <td width="30%" class="tabledata">C11-C12-H12</td>
    1825. 

  1825. <td width="20%" class="tabledata">125.7</td>
    1826. 

  1826. </tr>
    1827. 

  1827. 

  1828. <tr>
    1829. 

  1829. <td width="30%" class="tabledata">C16-Zr1-C14</td>
    1830. 

  1830. <td width="20%" class="tabledata">53.6 (3)</td>
    1831. 

  1831. <td width="30%" class="tabledata">Zr1-C12-H12</td>
    1832. 

  1832. <td width="20%" class="tabledata">117.5</td>
    1833. 

  1833. </tr>
    1834. 

  1834. 

  1835. <tr>
    1836. 

  1836. <td width="30%" class="tabledata">C17-Zr1-C14</td>
    1837. 

  1837. <td width="20%" class="tabledata">52.9 (3)</td>
    1838. 

  1838. <td width="30%" class="tabledata">C14-C13-C17</td>
    1839. 

  1839. <td width="20%" class="tabledata">109.2 (7)</td>
    1840. 

  1840. </tr>
    1841. 

  1841. 

  1842. <tr>
    1843. 

  1843. <td width="30%" class="tabledata">C12-Zr1-C14</td>
    1844. 

  1844. <td width="20%" class="tabledata">133.6 (2)</td>
    1845. 

  1845. <td width="30%" class="tabledata">C14-C13-Zr1</td>
    1846. 

  1846. <td width="20%" class="tabledata">73.8 (4)</td>
    1847. 

  1847. </tr>
    1848. 

  1848. 

  1849. <tr>
    1850. 

  1850. <td width="30%" class="tabledata">C11-Zr1-C14</td>
    1851. 

  1851. <td width="20%" class="tabledata">130.8 (2)</td>
    1852. 

  1852. <td width="30%" class="tabledata">C17-C13-Zr1</td>
    1853. 

  1853. <td width="20%" class="tabledata">72.2 (4)</td>
    1854. 

  1854. </tr>
    1855. 

  1855. 

  1856. <tr>
    1857. 

  1857. <td width="30%" class="tabledata">C15-Zr1-C14</td>
    1858. 

  1858. <td width="20%" class="tabledata">33.0 (2)</td>
    1859. 

  1859. <td width="30%" class="tabledata">C14-C13-H13</td>
    1860. 

  1860. <td width="20%" class="tabledata">125.4</td>
    1861. 

  1861. </tr>
    1862. 

  1862. 

  1863. <tr>
    1864. 

  1864. <td width="30%" class="tabledata">C8-Zr1-C14</td>
    1865. 

  1865. <td width="20%" class="tabledata">153.9 (3)</td>
    1866. 

  1866. <td width="30%" class="tabledata">C17-C13-H13</td>
    1867. 

  1867. <td width="20%" class="tabledata">125.4</td>
    1868. 

  1868. </tr>
    1869. 

  1869. 

  1870. <tr>
    1871. 

  1871. <td width="30%" class="tabledata">C9-Zr1-C14</td>
    1872. 

  1872. <td width="20%" class="tabledata">173.1 (2)</td>
    1873. 

  1873. <td width="30%" class="tabledata">Zr1-C13-H13</td>
    1874. 

  1874. <td width="20%" class="tabledata">120.3</td>
    1875. 

  1875. </tr>
    1876. 

  1876. 

  1877. <tr>
    1878. 

  1878. <td width="30%" class="tabledata">C10-Zr1-C14</td>
    1879. 

  1879. <td width="20%" class="tabledata">146.9 (2)</td>
    1880. 

  1880. <td width="30%" class="tabledata">C13-C14-C15</td>
    1881. 

  1881. <td width="20%" class="tabledata">106.2 (7)</td>
    1882. 

  1882. </tr>
    1883. 

  1883. 

  1884. <tr>
    1885. 

  1885. <td width="30%" class="tabledata">O6-Zr1-C13</td>
    1886. 

  1886. <td width="20%" class="tabledata">78.71 (18)</td>
    1887. 

  1887. <td width="30%" class="tabledata">C13-C14-Zr1</td>
    1888. 

  1888. <td width="20%" class="tabledata">74.9 (3)</td>
    1889. 

  1889. </tr>
    1890. 

  1890. 

  1891. <tr>
    1892. 

  1892. <td width="30%" class="tabledata">Cl1-Zr1-C13</td>
    1893. 

  1893. <td width="20%" class="tabledata">115.91 (19)</td>
    1894. 

  1894. <td width="30%" class="tabledata">C15-C14-Zr1</td>
    1895. 

  1895. <td width="20%" class="tabledata">73.0 (3)</td>
    1896. 

  1896. </tr>
    1897. 

  1897. 

  1898. <tr>
    1899. 

  1899. <td width="30%" class="tabledata">C16-Zr1-C13</td>
    1900. 

  1900. <td width="20%" class="tabledata">52.3 (3)</td>
    1901. 

  1901. <td width="30%" class="tabledata">C13-C14-H14</td>
    1902. 

  1902. <td width="20%" class="tabledata">126.9</td>
    1903. 

  1903. </tr>
    1904. 

  1904. 

  1905. <tr>
    1906. 

  1906. <td width="30%" class="tabledata">C17-Zr1-C13</td>
    1907. 

  1907. <td width="20%" class="tabledata">31.7 (2)</td>
    1908. 

  1908. <td width="30%" class="tabledata">C15-C14-H14</td>
    1909. 

  1909. <td width="20%" class="tabledata">126.9</td>
    1910. 

  1910. </tr>
    1911. 

  1911. 

  1912. <tr>
    1913. 

  1913. <td width="30%" class="tabledata">C12-Zr1-C13</td>
    1914. 

  1914. <td width="20%" class="tabledata">108.2 (2)</td>
    1915. 

  1915. <td width="30%" class="tabledata">Zr1-C14-H14</td>
    1916. 

  1916. <td width="20%" class="tabledata">117.5</td>
    1917. 

  1917. </tr>
    1918. 

  1918. 

  1919. <tr>
    1920. 

  1920. <td width="30%" class="tabledata">C11-Zr1-C13</td>
    1921. 

  1921. <td width="20%" class="tabledata">122.3 (2)</td>
    1922. 

  1922. <td width="30%" class="tabledata">C16-C15-C14</td>
    1923. 

  1923. <td width="20%" class="tabledata">107.0 (8)</td>
    1924. 

  1924. </tr>
    1925. 

  1925. 

  1926. <tr>
    1927. 

  1927. <td width="30%" class="tabledata">C15-Zr1-C13</td>
    1928. 

  1928. <td width="20%" class="tabledata">52.6 (3)</td>
    1929. 

  1929. <td width="30%" class="tabledata">C16-C15-Zr1</td>
    1930. 

  1930. <td width="20%" class="tabledata">72.9 (4)</td>
    1931. 

  1931. </tr>
    1932. 

  1932. 

  1933. <tr>
    1934. 

  1934. <td width="30%" class="tabledata">C8-Zr1-C13</td>
    1935. 

  1935. <td width="20%" class="tabledata">122.5 (3)</td>
    1936. 

  1936. <td width="30%" class="tabledata">C14-C15-Zr1</td>
    1937. 

  1937. <td width="20%" class="tabledata">74.1 (4)</td>
    1938. 

  1938. </tr>
    1939. 

  1939. 

  1940. <tr>
    1941. 

  1941. <td width="30%" class="tabledata">C9-Zr1-C13</td>
    1942. 

  1942. <td width="20%" class="tabledata">154.5 (3)</td>
    1943. 

  1943. <td width="30%" class="tabledata">C16-C15-H15</td>
    1944. 

  1944. <td width="20%" class="tabledata">126.5</td>
    1945. 

  1945. </tr>
    1946. 

  1946. 

  1947. <tr>
    1948. 

  1948. <td width="30%" class="tabledata">C10-Zr1-C13</td>
    1949. 

  1949. <td width="20%" class="tabledata">153.4 (2)</td>
    1950. 

  1950. <td width="30%" class="tabledata">C14-C15-H15</td>
    1951. 

  1951. <td width="20%" class="tabledata">126.5</td>
    1952. 

  1952. </tr>
    1953. 

  1953. 

  1954. <tr>
    1955. 

  1955. <td width="30%" class="tabledata">C14-Zr1-C13</td>
    1956. 

  1956. <td width="20%" class="tabledata">31.4 (2)</td>
    1957. 

  1957. <td width="30%" class="tabledata">Zr1-C15-H15</td>
    1958. 

  1958. <td width="20%" class="tabledata">118.6</td>
    1959. 

  1959. </tr>
    1960. 

  1960. 

  1961. <tr>
    1962. 

  1962. <td width="30%" class="tabledata">C2-Cr2-C5</td>
    1963. 

  1963. <td width="20%" class="tabledata">89.1 (2)</td>
    1964. 

  1964. <td width="30%" class="tabledata">C17-C16-C15</td>
    1965. 

  1965. <td width="20%" class="tabledata">108.9 (8)</td>
    1966. 

  1966. </tr>
    1967. 

  1967. 

  1968. <tr>
    1969. 

  1969. <td width="30%" class="tabledata">C2-Cr2-C3</td>
    1970. 

  1970. <td width="20%" class="tabledata">93.4 (2)</td>
    1971. 

  1971. <td width="30%" class="tabledata">C17-C16-Zr1</td>
    1972. 

  1972. <td width="20%" class="tabledata">74.5 (4)</td>
    1973. 

  1973. </tr>
    1974. 

  1974. 

  1975. <tr>
    1976. 

  1976. <td width="30%" class="tabledata">C5-Cr2-C3</td>
    1977. 

  1977. <td width="20%" class="tabledata">88.0 (3)</td>
    1978. 

  1978. <td width="30%" class="tabledata">C15-C16-Zr1</td>
    1979. 

  1979. <td width="20%" class="tabledata">75.0 (5)</td>
    1980. 

  1980. </tr>
    1981. 

  1981. 

  1982. <tr>
    1983. 

  1983. <td width="30%" class="tabledata">C2-Cr2-C4</td>
    1984. 

  1984. <td width="20%" class="tabledata">91.1 (2)</td>
    1985. 

  1985. <td width="30%" class="tabledata">C17-C16-H16</td>
    1986. 

  1986. <td width="20%" class="tabledata">125.5</td>
    1987. 

  1987. </tr>
    1988. 

  1988. 

  1989. <tr>
    1990. 

  1990. <td width="30%" class="tabledata">C5-Cr2-C4</td>
    1991. 

  1991. <td width="20%" class="tabledata">91.6 (3)</td>
    1992. 

  1992. <td width="30%" class="tabledata">C15-C16-H16</td>
    1993. 

  1993. <td width="20%" class="tabledata">125.5</td>
    1994. 

  1994. </tr>
    1995. 

  1995. 

  1996. <tr>
    1997. 

  1997. <td width="30%" class="tabledata">C3-Cr2-C4</td>
    1998. 

  1998. <td width="20%" class="tabledata">175.4 (2)</td>
    1999. 

  1999. <td width="30%" class="tabledata">Zr1-C16-H16</td>
    2000. 

  2000. <td width="20%" class="tabledata">116.8</td>
    2001. 

  2001. </tr>
    2002. 

  2002. 

  2003. <tr>
    2004. 

  2004. <td width="30%" class="tabledata">C2-Cr2-C1</td>
    2005. 

  2005. <td width="20%" class="tabledata">91.2 (2)</td>
    2006. 

  2006. <td width="30%" class="tabledata">C16-C17-C13</td>
    2007. 

  2007. <td width="20%" class="tabledata">108.7 (9)</td>
    2008. 

  2008. </tr>
    2009. 

  2009. 

  2010. <tr>
    2011. 

  2011. <td width="30%" class="tabledata">C5-Cr2-C1</td>
    2012. 

  2012. <td width="20%" class="tabledata">176.2 (2)</td>
    2013. 

  2013. <td width="30%" class="tabledata">C16-C17-Zr1</td>
    2014. 

  2014. <td width="20%" class="tabledata">74.0 (5)</td>
    2015. 

  2015. </tr>
    2016. 

  2016. 

  2017. <tr>
    2018. 

  2018. <td width="30%" class="tabledata">C3-Cr2-C1</td>
    2019. 

  2019. <td width="20%" class="tabledata">88.2 (2)</td>
    2020. 

  2020. <td width="30%" class="tabledata">C13-C17-Zr1</td>
    2021. 

  2021. <td width="20%" class="tabledata">76.1 (4)</td>
    2022. 

  2022. </tr>
    2023. 

  2023. 

  2024. <tr>
    2025. 

  2025. <td width="30%" class="tabledata">C4-Cr2-C1</td>
    2026. 

  2026. <td width="20%" class="tabledata">92.2 (2)</td>
    2027. 

  2027. <td width="30%" class="tabledata">C16-C17-H17</td>
    2028. 

  2028. <td width="20%" class="tabledata">125.7</td>
    2029. 

  2029. </tr>
    2030. 

  2030. 

  2031. <tr>
    2032. 

  2032. <td width="30%" class="tabledata">C2-Cr2-C6</td>
    2033. 

  2033. <td width="20%" class="tabledata">178.9 (2)</td>
    2034. 

  2034. <td width="30%" class="tabledata">C13-C17-H17</td>
    2035. 

  2035. <td width="20%" class="tabledata">125.6</td>
    2036. 

  2036. </tr>
    2037. 

  2037. 

  2038. <tr>
    2039. 

  2039. <td width="30%" class="tabledata">C5-Cr2-C6</td>
    2040. 

  2040. <td width="20%" class="tabledata">91.2 (2)</td>
    2041. 

  2041. <td width="30%" class="tabledata">Zr1-C17-H17</td>
    2042. 

  2042. <td width="20%" class="tabledata">116.3</td>
    2043. 

  2043. </tr>
    2044. 

  2044. </table>
    2045. 

  2045. </div>
    2046. 

  2046. 

  2047. <!-- endtablewrapgeomlongdiv -->
    2048. 

  2048. <div class="tablewraphbondslong"><a id="hydrogen-bondgeometry1" name="hydrogen-bondgeometry1"/> <span class="heading3">Hydrogen-bond geometry (Å, °)</span>
    2049. 

  2049. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    2050. 

  2050. <table style="table-layout:fixed" width="100%" summary="" class="tabledata">
    2051. 

  2051. <colgroup span="5">
    2052. 

  2052. <col width="40%"/>
    2053. 

  2053. <col width="15%"/>
    2054. 

  2054. <col width="15%"/>
    2055. 

  2055. <col width="15%"/>
    2056. 

  2056. <col width="15%"/></colgroup>
    2057. 

  2057. 

  2058. <tr>
    2059. 

  2059. <td width="40%" class="tabledata">
    2060. 

  2060. <i>D</i>-H···<i>A</i></td>
    2061. 

  2061. <td width="15%" class="tabledata"><i>D</i>-H</td>
    2062. 

  2062. <td width="15%" class="tabledata">H···<i>A</i></td>
    2063. 

  2063. <td width="15%" class="tabledata">
    2064. 

  2064. <i>D</i>···<i>A</i></td>
    2065. 

  2065. <td width="15%" class="tabledata">
    2066. 

  2066. <i>D</i>-H···<i>A</i></td>
    2067. 

  2067. </tr>
    2068. 

  2068. 

  2069. <tr>
    2070. 

  2070. <td width="40%" class="tabledata">
    2071. 

  2071. C16-H16···Cl1<sup>i</sup></td>
    2072. 

  2072. <td width="15%" class="tabledata">0.95</td>
    2073. 

  2073. <td width="15%" class="tabledata">2.74</td>
    2074. 

  2074. <td width="15%" class="tabledata">3.581 (8)</td>
    2075. 

  2075. <td width="15%" class="tabledata">149.</td>
    2076. 

  2076. </tr>
    2077. 

  2077. </table>
    2078. 

  2078. 

  2079. <table style="table-layout:fixed" width="100%" class="noborder">
    2080. 

  2080. <tr>
    2081. 

  2081. <td class="tabledata">Symmetry codes: (i) ?<i>x</i>+1,
    2082. 

  2082. <i>y</i>?1/2, ?<i>z</i>+3/2.</td>
    2083. 

  2083. </tr>
    2084. 

  2084. </table>
    2085. 

  2085. </div>
    2086. 

  2086. 

  2087. <!-- endtablewraphbondslongdiv --><!-- endcoord --><!-- endadp -->
    2088. 

  2088. <div class="tablewrapgeomshort"><a id="geometricparameters1" name="geometricparameters1"/> <span class="heading3"><span class="tablenum"><b>Table 1</b></span><br/>
    2089. 

  2089. Selected geometric parameters (Å, °)</span>
    2090. 

  2090. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><!-- startgeom -->
    2091. 

  2091. <table style="table-layout:fixed" width="100%" summary="" class="tabledata">
    2092. 

  2092. <tr>
    2093. 

  2093. <td width="30%" class="tabledata">Zr1-O6</td>
    2094. 

  2094. <td width="20%" class="tabledata">2.041 (3)</td>
    2095. 

  2095. <td width="30%" class="tabledata">O6-C6</td>
    2096. 

  2096. <td width="20%" class="tabledata">1.271 (5)</td>
    2097. 

  2097. </tr>
    2098. 

  2098. 

  2099. <tr>
    2100. 

  2100. <td width="25%" class="tabledata"/>
    2101. 

  2101. <td width="25%" class="tabledata"/>
    2102. 

  2102. <td width="25%" class="tabledata"/>
    2103. 

  2103. <td width="25%" class="tabledata"/>
    2104. 

  2104. </tr>
    2105. 

  2105. 

  2106. <tr>
    2107. 

  2107. <td width="30%" class="tabledata">C6-O6-Zr1</td>
    2108. 

  2108. <td width="20%" class="tabledata">170.5 (3)</td>
    2109. 

  2109. <td width="30%" class="tabledata"/>
    2110. 

  2110. <td width="20%" class="tabledata"/>
    2111. 

  2111. </tr>
    2112. 

  2112. </table>
    2113. 

  2113. </div>
    2114. 

  2114. 

  2115. <!-- endtablewrapgeomshortdiv -->
    2116. 

  2116. <div class="tablewraphbondsshort"><a id="hydrogen-bondgeometry1" name="hydrogen-bondgeometry1"/> <span class="heading3"><span class="tablenum"><b>Table 2</b></span><br/>
    2117. 

  2117. Hydrogen-bond geometry (Å, °)</span>
    2118. 

  2118. <!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    2119. 

  2119. <table style="table-layout:fixed" width="100%" summary="" class="tabledata">
    2120. 

  2120. <colgroup span="5">
    2121. 

  2121. <col width="40%"/>
    2122. 

  2122. <col width="15%"/>
    2123. 

  2123. <col width="15%"/>
    2124. 

  2124. <col width="15%"/>
    2125. 

  2125. <col width="15%"/></colgroup>
    2126. 

  2126. 

  2127. <tr>
    2128. 

  2128. <td width="40%" class="tabledata">
    2129. 

  2129. <i>D</i>-H···<i>A</i></td>
    2130. 

  2130. <td width="15%" class="tabledata"><i>D</i>-H</td>
    2131. 

  2131. <td width="15%" class="tabledata">H···<i>A</i></td>
    2132. 

  2132. <td width="15%" class="tabledata">
    2133. 

  2133. <i>D</i>···<i>A</i></td>
    2134. 

  2134. <td width="15%" class="tabledata">
    2135. 

  2135. <i>D</i>-H···<i>A</i></td>
    2136. 

  2136. </tr>
    2137. 

  2137. 

  2138. <tr>
    2139. 

  2139. <td width="40%" class="tabledata">
    2140. 

  2140. C16-H16···Cl1<sup>i</sup></td>
    2141. 

  2141. <td width="15%" class="tabledata">0.95</td>
    2142. 

  2142. <td width="15%" class="tabledata">2.74</td>
    2143. 

  2143. <td width="15%" class="tabledata">3.581 (8)</td>
    2144. 

  2144. <td width="15%" class="tabledata">149.</td>
    2145. 

  2145. </tr>
    2146. 

  2146. </table>
    2147. 

  2147. 

  2148. <table style="table-layout:fixed" width="100%" class="noborder">
    2149. 

  2149. <tr>
    2150. 

  2150. <td class="tabledata">Symmetry codes: (i) ?<i>x</i>+1,
    2151. 

  2151. <i>y</i>?1/2, ?<i>z</i>+3/2.</td>
    2152. 

  2152. </tr>
    2153. 

  2153. </table>
    2154. 

  2154. </div>
    2155. 

  2155. 

  2156. <!-- endtablewraphbondsshortdiv -->
    2157. 

  2157. </div>
    2158. 

  2158. 

  2159. <!-- enddatablockdiv --><a id="extratables" name="extratables"/>
    2160. 

  2160. 

  2161. 

  2162. <div class="acknowledgements"><a id="acknowledgements" name="acknowledgements"/> 
    2163. 

  2163. 

  2164. <div class="heading2">Acknowledgements <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    2165. 

  2165. </div>
    2166. 

  2166. 

  2167. <!-- endheading2div -->
    2168. 

  2168. <p>We thank the NRF, the University of Stellenbosch and the
    2169. 

  2169. University of Johannesburg for financial support.</p>
    2170. 

  2170. </div>
    2171. 

  2171. 

  2172. <!-- endacknowledgementsdiv -->
    2173. 

  2173. <div class="references"><a id="references" name="references"/><a class="buttons" title="link to reference list" href="./at2691bdy.html#References">references</a></div>
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  2175. <!-- endreferencesdiv -->
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  2178. <div class="heading2">References <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    2179. 

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  2181. <!-- endheading2div -->
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