#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202394.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_2202394
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o1783
_journal_page_last  o1785
_publ_section_title
;
2'-(p-Methoxybenzoyl)-1',2,2',3,5',6',7',7a'-octahydro-1H-indan-2-spiro-3'-
(3'H-pyrrolizine)-1'-spiro-3''-1H-indoline-1,2'',3-trione
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'P. R. Seshadri'
  'S. Selvanayagam'
  'D. Velmurugan'
  'K. Ravikumar'
  'A. R. Sureshbabu'
  'R. Raghunathan'
_chemical_formula_moiety  'C30 H24 N2 O5'
_chemical_formula_sum  'C30 H24 N2 O5'
_chemical_formula_iupac  'C30 H24 N2 O5'
_chemical_formula_weight  492.51
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  11.4931(8)
_cell_length_b  13.6374(9)
_cell_length_c  15.5377(10)
_cell_angle_alpha  90.00
_cell_angle_beta  96.3510(10)
_cell_angle_gamma  90.00
_cell_volume  2420.4(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.352
_diffrn_ambient_temperature  293(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  N1 0.34651(13) 0.45085(11) -0.02912(10) 0.0450(4) Uani d . 1 . . N
  H1 0.3818 0.5029 -0.0438 0.054 Uiso calc R 1 . . H
  C2 0.39982(15) 0.37685(12) 0.01661(10) 0.0354(4) Uani d . 1 . . C
  O3 0.50239(10) 0.37660(9) 0.04859(8) 0.0421(3) Uani d . 1 . . O
  C4 0.31036(14) 0.29370(12) 0.02195(10) 0.0343(4) Uani d . 1 . . C
  C5 0.19908(14) 0.34145(13) -0.01848(10) 0.0368(4) Uani d . 1 . . C
  C6 0.08488(16) 0.30866(14) -0.03079(12) 0.0468(5) Uani d . 1 . . C
  H6 0.0652 0.2473 -0.0107 0.056 Uiso calc R 1 . . H
  C7 -0.00001(17) 0.36872(16) -0.07364(14) 0.0588(6) Uani d . 1 . . C
  H7 -0.0774 0.3477 -0.0817 0.071 Uiso calc R 1 . . H
  C8 0.02888(19) 0.45914(17) -0.10443(14) 0.0636(6) Uani d . 1 . . C
  H8 -0.0293 0.4984 -0.1330 0.076 Uiso calc R 1 . . H
  C9 0.14330(19) 0.49249(16) -0.09349(13) 0.0584(5) Uani d . 1 . . C
  H9 0.1631 0.5532 -0.1149 0.070 Uiso calc R 1 . . H
  C10 0.22643(16) 0.43324(13) -0.05017(11) 0.0425(4) Uani d . 1 . . C
  C11 0.31411(14) 0.25104(11) 0.11563(10) 0.0316(4) Uani d . 1 . . C
  H11 0.3877 0.2742 0.1469 0.038 Uiso calc R 1 . . H
  C12 0.21902(14) 0.27534(12) 0.17327(11) 0.0359(4) Uani d . 1 . . C
  O13 0.15552(13) 0.20928(10) 0.19249(10) 0.0604(4) Uani d . 1 . . O
  C14 0.21215(13) 0.37325(11) 0.21284(10) 0.0332(4) Uani d . 1 . . C
  C15 0.28086(15) 0.45256(13) 0.19315(12) 0.0421(4) Uani d . 1 . . C
  H15 0.3320 0.4455 0.1512 0.051 Uiso calc R 1 . . H
  C16 0.27441(16) 0.54110(13) 0.23467(12) 0.0457(4) Uani d . 1 . . C
  H16 0.3194 0.5937 0.2196 0.055 Uiso calc R 1 . . H
  C17 0.20125(14) 0.55203(12) 0.29868(11) 0.0380(4) Uani d . 1 . . C
  C18 0.13261(16) 0.47423(13) 0.31983(11) 0.0429(4) Uani d . 1 . . C
  H18 0.0831 0.4811 0.3629 0.051 Uiso calc R 1 . . H
  C19 0.13832(15) 0.38662(13) 0.27653(11) 0.0411(4) Uani d . 1 . . C
  H19 0.0912 0.3348 0.2905 0.049 Uiso calc R 1 . . H
  C20 0.32788(14) 0.13979(11) 0.10581(10) 0.0329(4) Uani d . 1 . . C
  C21 0.21731(14) 0.07491(12) 0.08790(11) 0.0360(4) Uani d . 1 . . C
  O22 0.13732(11) 0.08654(9) 0.03124(8) 0.0484(3) Uani d . 1 . . O
  C23 0.23388(15) -0.01185(12) 0.14532(11) 0.0376(4) Uani d . 1 . . C
  C24 0.16536(17) -0.09573(13) 0.14597(12) 0.0469(5) Uani d . 1 . . C
  H24 0.0973 -0.1028 0.1081 0.056 Uiso calc R 1 . . H
  C25 0.2021(2) -0.16837(14) 0.20501(14) 0.0564(5) Uani d . 1 . . C
  H25 0.1576 -0.2252 0.2070 0.068 Uiso calc R 1 . . H
  C26 0.3031(2) -0.15828(15) 0.26099(14) 0.0583(6) Uani d . 1 . . C
  H26 0.3263 -0.2090 0.2991 0.070 Uiso calc R 1 . . H
  C27 0.37036(18) -0.07499(14) 0.26171(12) 0.0498(5) Uani d . 1 . . C
  H27 0.4376 -0.0679 0.3004 0.060 Uiso calc R 1 . . H
  C28 0.33427(15) -0.00196(12) 0.20270(11) 0.0381(4) Uani d . 1 . . C
  C29 0.39017(15) 0.09307(12) 0.18893(11) 0.0370(4) Uani d . 1 . . C
  O30 0.46823(11) 0.13134(9) 0.23561(8) 0.0508(3) Uani d . 1 . . O
  N31 0.39098(12) 0.12556(10) 0.03008(9) 0.0372(3) Uani d . 1 . . N
  C32 0.51955(15) 0.13827(14) 0.04253(12) 0.0462(5) Uani d . 1 . . C
  H32A 0.5585 0.0773 0.0605 0.055 Uiso calc R 1 . . H
  H32B 0.5421 0.1884 0.0854 0.055 Uiso calc R 1 . . H
  C33 0.54875(19) 0.1692(2) -0.04613(15) 0.0671(6) Uani d . 1 . . C
  H33A 0.5759 0.1134 -0.0770 0.081 Uiso calc R 1 . . H
  H33B 0.6098 0.2187 -0.0408 0.081 Uiso calc R 1 . . H
  C34 0.43745(18) 0.21049(15) -0.09419(12) 0.0519(5) Uani d . 1 . . C
  H34A 0.4156 0.1740 -0.1471 0.062 Uiso calc R 1 . . H
  H34B 0.4479 0.2788 -0.1088 0.062 Uiso calc R 1 . . H
  C35 0.34382(15) 0.19991(12) -0.03212(11) 0.0386(4) Uani d . 1 . . C
  H35 0.2723 0.1742 -0.0645 0.046 Uiso calc R 1 . . H
  O36 0.20315(12) 0.64125(9) 0.33735(9) 0.0537(4) Uani d . 1 . . O
  C37 0.1288(2) 0.65794(18) 0.40243(16) 0.0761(7) Uani d . 1 . . C
  H37A 0.1393 0.7238 0.4237 0.114 Uiso calc R 1 . . H
  H37B 0.1477 0.6126 0.4492 0.114 Uiso calc R 1 . . H
  H37C 0.0488 0.6487 0.3787 0.114 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  N1 0.0444(9) 0.0412(8) 0.0488(9) -0.0065(7) 0.0024(7) 0.0145(7)
  C2 0.0377(9) 0.0396(9) 0.0291(9) -0.0039(7) 0.0046(7) 0.0014(7)
  O3 0.0357(7) 0.0460(7) 0.0434(7) -0.0077(5) -0.0009(5) 0.0029(5)
  C4 0.0328(8) 0.0374(9) 0.0320(9) -0.0033(7) 0.0000(7) 0.0012(7)
  C5 0.0350(9) 0.0433(10) 0.0310(9) -0.0006(7) -0.0009(7) 0.0035(7)
  C6 0.0398(10) 0.0505(11) 0.0480(11) -0.0027(8) -0.0045(8) 0.0040(8)
  C7 0.0387(11) 0.0724(15) 0.0617(14) 0.0015(10) -0.0110(9) 0.0063(11)
  C8 0.0519(12) 0.0739(15) 0.0613(14) 0.0150(11) -0.0104(10) 0.0178(11)
  C9 0.0603(13) 0.0548(12) 0.0581(13) 0.0057(10) -0.0020(10) 0.0231(10)
  C10 0.0427(10) 0.0480(10) 0.0363(10) -0.0004(8) 0.0019(8) 0.0090(8)
  C11 0.0317(8) 0.0321(8) 0.0301(8) -0.0010(7) -0.0008(6) 0.0020(6)
  C12 0.0354(9) 0.0375(9) 0.0344(9) -0.0012(7) 0.0025(7) 0.0039(7)
  O13 0.0691(9) 0.0436(8) 0.0750(10) -0.0146(7) 0.0365(8) -0.0077(7)
  C14 0.0299(8) 0.0361(9) 0.0328(9) 0.0031(7) 0.0001(7) 0.0030(7)
  C15 0.0386(9) 0.0427(10) 0.0475(11) -0.0019(8) 0.0163(8) -0.0030(8)
  C16 0.0446(10) 0.0382(10) 0.0566(12) -0.0074(8) 0.0163(9) -0.0021(8)
  C17 0.0374(9) 0.0363(9) 0.0400(10) 0.0033(7) 0.0032(7) -0.0007(7)
  C18 0.0459(10) 0.0444(10) 0.0409(10) 0.0010(8) 0.0162(8) 0.0010(8)
  C19 0.0439(10) 0.0399(10) 0.0410(10) -0.0033(8) 0.0113(8) 0.0050(7)
  C20 0.0340(8) 0.0326(8) 0.0314(9) -0.0004(7) 0.0004(7) -0.0013(6)
  C21 0.0360(9) 0.0350(9) 0.0373(9) 0.0016(7) 0.0053(7) -0.0048(7)
  O22 0.0438(7) 0.0473(7) 0.0508(8) -0.0050(6) -0.0092(6) 0.0029(6)
  C23 0.0427(9) 0.0358(9) 0.0359(9) 0.0025(7) 0.0116(7) -0.0013(7)
  C24 0.0497(11) 0.0401(10) 0.0527(12) -0.0025(8) 0.0143(9) -0.0027(8)
  C25 0.0717(14) 0.0383(10) 0.0625(14) -0.0058(10) 0.0217(11) 0.0047(9)
  C26 0.0769(15) 0.0450(11) 0.0550(13) 0.0085(10) 0.0155(11) 0.0150(9)
  C27 0.0611(12) 0.0469(11) 0.0414(11) 0.0073(9) 0.0056(9) 0.0085(8)
  C28 0.0448(10) 0.0374(9) 0.0328(9) 0.0052(7) 0.0076(7) -0.0001(7)
  C29 0.0388(9) 0.0385(9) 0.0336(9) 0.0075(7) 0.0029(7) -0.0019(7)
  O30 0.0517(8) 0.0494(8) 0.0468(8) -0.0001(6) -0.0141(6) -0.0031(6)
  N31 0.0382(8) 0.0392(8) 0.0340(8) 0.0025(6) 0.0034(6) -0.0030(6)
  C32 0.0373(10) 0.0506(11) 0.0509(12) 0.0064(8) 0.0062(8) -0.0044(8)
  C33 0.0545(13) 0.0885(17) 0.0619(14) 0.0093(12) 0.0224(11) 0.0015(12)
  C34 0.0619(13) 0.0592(12) 0.0365(10) -0.0023(10) 0.0133(9) -0.0058(9)
  C35 0.0425(10) 0.0408(10) 0.0315(9) -0.0030(7) -0.0003(7) -0.0020(7)
  O36 0.0604(9) 0.0410(7) 0.0630(9) -0.0026(6) 0.0217(7) -0.0120(6)
  C37 0.0943(19) 0.0598(14) 0.0815(17) 0.0012(13) 0.0424(15) -0.0217(12)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  N1 C2 . 1.342(2) yes
  N1 C10 . 1.403(2) yes
  N1 H1 . 0.8600 ?
  C2 O3 . 1.228(2) yes
  C2 C4 . 1.539(2) ?
  C4 C5 . 1.509(2) ?
  C4 C11 . 1.564(2) yes
  C4 C35 . 1.600(2) ?
  C5 C6 . 1.380(2) ?
  C5 C10 . 1.394(2) ?
  C6 H6 . 0.9300 ?
  C7 C6 . 1.386(3) ?
  C7 H7 . 0.9300 ?
  C8 C7 . 1.377(3) ?
  C8 H8 . 0.9300 ?
  C9 C8 . 1.384(3) ?
  C9 H9 . 0.9300 ?
  C10 C9 . 1.370(3) ?
  C11 C12 . 1.524(2) ?
  C11 C20 . 1.535(2) ?
  C11 H11 . 0.9800 ?
  C12 O13 . 1.217(2) yes
  C12 C14 . 1.476(2) ?
  C14 C19 . 1.385(2) ?
  C14 C15 . 1.393(2) ?
  C15 C16 . 1.375(2) ?
  C15 H15 . 0.9300 ?
  C16 C17 . 1.380(2) ?
  C16 H16 . 0.9300 ?
  C17 O36 . 1.356(2) yes
  C17 C18 . 1.383(2) ?
  C18 C19 . 1.376(2) ?
  C18 H18 . 0.9300 ?
  C19 H19 . 0.9300 ?
  C20 N31 . 1.462(2) yes
  C20 C29 . 1.543(2) ?
  C20 C21 . 1.548(2) ?
  C21 O22 . 1.211(2) yes
  C21 C23 . 1.481(2) ?
  C23 C28 . 1.385(2) ?
  C23 C24 . 1.389(2) ?
  C24 C25 . 1.384(3) ?
  C24 H24 . 0.9300 ?
  C25 C26 . 1.379(3) ?
  C25 H25 . 0.9300 ?
  C26 C27 . 1.373(3) ?
  C26 H26 . 0.9300 ?
  C27 C28 . 1.386(2) ?
  C27 H27 . 0.9300 ?
  C28 C29 . 1.473(2) ?
  C29 O30 . 1.208(2) yes
  N31 C35 . 1.463(2) yes
  N31 C32 . 1.479(2) yes
  C32 C33 . 1.514(3) ?
  C32 H32A . 0.9700 ?
  C32 H32B . 0.9700 ?
  C33 C34 . 1.516(3) ?
  C33 H33A . 0.9700 ?
  C33 H33B . 0.9700 ?
  C34 C35 . 1.529(2) ?
  C34 H34A . 0.9700 ?
  C34 H34B . 0.9700 ?
  C35 H35 . 0.9800 ?
  O36 C37 . 1.413(2) yes
  C37 H37A . 0.9600 ?
  C37 H37B . 0.9600 ?
  C37 H37C . 0.9600 ?