#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000509.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2000509
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1992
_journal_volume 48
_journal_page_first  1759
_journal_page_last  1761
loop_
_publ_author_name
 'Yu, J.S.'
 'Fanwick, P.E.'
 'Rothwell, I.P.'
_chemical_formula_sum  'C54 H39 Nb1 O4'
_chemical_formula_weight  844.82
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
_symmetry_space_group_name_Hall  ?
_cell_length_a  10.7040(10)
_cell_length_b  19.562(3)
_cell_length_c  19.823(3)
_cell_angle_alpha  90.
_cell_angle_beta  90.
_cell_angle_gamma  90.
_cell_volume  4150(2)
_cell_formula_units_Z  4
_exptl_crystal_density_diffrn  1.35
_exptl_crystal_density_meas  ?
_exptl_crystal_F_000  1744
_exptl_absorpt_coefficient_mu  0.322
_diffrn_radiation_type  Mo
_diffrn_radiation_wavelength  0.71073
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 Nb .18320(10)
    .03505(6) .23772(6)
 O(10) .1820(10)
      .1023(4) .3053(4)
 O(20) .3549(7) .0169(4) .2160(4)
 O(30) .1131(9) .0708(4) .1577(4)
 O(40) .1109(8) -.0361(5) .2655(4)
 C(11) .1440(10)
      .1311(7) .3635(6)
 C(12) .2320(10)
      .1654(6) .4035(6)
 C(13) .191(2) .1949(6) .4635(6)
 C(14) .0690(10)
      .1894(7) .4849(7)
 C(15) -.0160(10)
       .1557(7) .4440(7)
 C(16) .0170(10)
      .1272(6) .3829(6)
 C(21) .4410(10)
      -.0316(7) .1997(6)
 C(22) .4620(10)
      -.0837(6) .2445(6)
 C(23) .5450(10)
      -.1360(7) .2210(7)
 C(24) .5980(10)
      -.1334(7) .1576(7)
 C(25) .5750(10)
      -.0767(7) .1169(7)
 C(26) .4990(10)
      -.0253(7) .1371(6)
 C(31) .0260(10)
      .0754(6) .1106(6)
 C(32) -.0220(10)
       .0141(6) .0831(6)
 C(33) -.1210(10)
       .0195(8) .0359(8)
 C(34) -.170(2) .0830(8) .0196(8)
 C(35) -.122(2) .1419(8) .0466(8)
 C(36) -.0240(10)
       .1385(7) .0917(7)
 C(121) .3660(10)
       .1686(7) .3844(7)
 C(122) .4030(10)
       .1842(7) .3199(7)
 C(123) .529(2) .1854(8) .3052(8)
 C(124) .616(2) .1705(8) .3540(8)
 C(125) .580(2) .1556(8) .4169(8)
 C(126) .453(2) .1543(8) .4342(7)
 C(161) -.0750(10)
     .0891(7) .3410(7)
 C(162) -.1490(10)
     .0386(8) .3699(6)
 C(163) -.2360(10)
     .0038(7) .3317(7)
 C(164) -.2520(10)
     .0202(7) .2656(8)
 C(165) -.185(2) .0725(7) .2369(8)
 C(166) -.0930(10)
     .1075(7) .2748(7)
 C(221) .4160(10)
       -.0872(7) .3123(7)
 C(222) .4150(10)
       -.0299(8) .3541(6)
 C(223) .3750(10)
       -.0312(8) .4194(7)
 C(224) .330(2) -.0915(8) .4452(8)
 C(225) .331(2) -.1494(7) .4075(7)
 C(226) .3700(10)
       -.1474(7) .3407(7)
 C(261) .4880(10)
       .0369(8) .0944(6)
 C(262) .4690(10)
       .0289(9) .0252(7)
 C(263) .470(2) .0885(9) -.0145(8)
 C(264) .488(2) .1501(9) .0115(9)
 C(265) .503(2) .1600(10)
         .0781(9)
 C(266) .503(2) .1018(8) .1187(7)
 C(321) .0280(10)
       -.0544(6) .1000(6)
 C(322) .1560(10)
       -.0675(7) .0998(7)
 C(323) .205(2) -.1304(8) .1182(7)
 C(324) .120(2) -.1802(8) .1410(8)
 C(325) -.008(2) -.1700(9) .1395(8)
 C(326) -.049(2) -.1066(8) .1213(7)
 C(361) .0300(10)
       .2020(7) .1221(7)
 C(362) -.053(2) .2489(8) .1514(8)
 C(363) -.002(2) .3100(9) .1789(9)
 C(364) .119(2) .3229(9) .1763(9)
 C(365) .202(2) .2783(9) .1471(9)
 C(366) .155(2) .2154(7) .1203(7)
 H(131) .25319 .2190 .49164
 H(141) .04247 .21041 .52823
 H(151) -.09890 .14827 .46055
 H(231) .56608 -.17508 .25164
 H(241) .64679 -.17067 .13959
 H(251) .61718 -.07299 .07414
 H(331) -.15631 -.02048 .01465
 H(341) -.24074 .08600 -.00988
 H(351) -.15384 .18491 .03145
 H(1221) .34063 .19298 .28645
 H(1231) .55341 .19735 .26007
 H(1241) .70489 .17140 .34160
 H(1251) .64195 .14725 .45016
 H(1261) .42573 .14148 .48022
 H(1621) -.13962 .02598 .41722
 H(1631) -.28474 -.03361 .35239
 H(1641) -.31505 -.00297 .23916
 H(1651) -.19686 .08368 .19058
 H(1661) -.04230 .14277 .25352
 H(2221) .44472 .01273 .33440
 H(2231) .37324 .01226 .44547
 H(2241) .30189 -.09346 .49131
 H(2251) .30806 -.19385 .42880
 H(2261) .36003 -.18671 .31054
 H(2621) .45343 -.01316 .00499
 H(2631) .45469 .08273 -.06118
 H(2641) .48963 .18822 -.02148
 H(2651) .51439 .20520 .09812
 H(2661) .51470 .10761 .16662
 H(3221) .21259 -.03000 .08995
 H(3231) .29594 -.13756 .11326
 H(3241) .15368 -.22353 .15523
 H(3251) -.06406 -.20658 .15122
 H(3261) -.13815 -.09807 .12377
 H(3621) -.14405 .24001 .15040
 H(3631) -.06008 .34204 .20236
 H(3641) .14982 .36345 .19569
 H(3651) .29061 .28726 .14391
 H(3661) .21038 .17948 .10465