#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202380.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_2202380
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o1559
_journal_page_last  o1561
_publ_section_title
;
2'-Benzoyl-1',2,2',3,4',5',6',6a'-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  'C29 H22 N2 O4'
_chemical_formula_sum  'C29 H22 N2 O4'
_chemical_formula_iupac  'C29 H22 N2 O4'
_chemical_formula_weight  462.49
_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  13.1419(10)
_cell_length_b  12.5844(9)
_cell_length_c  14.0110(11)
_cell_angle_alpha  90.00
_cell_angle_beta  100.601(2)
_cell_angle_gamma  90.00
_cell_volume  2277.6(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.349
_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 0.37331(14) -0.08096(15) 0.48068(13) 0.0537(5) Uani d . 1 . . N
  H1 0.4144 -0.0755 0.5358 0.064 Uiso calc R 1 . . H
  C2 0.40372(15) -0.07532(16) 0.39439(15) 0.0437(5) Uani d . 1 . . C
  O3 0.49065(10) -0.05073(13) 0.38169(11) 0.0541(4) Uani d . 1 . . O
  C4 0.31002(13) -0.09880(15) 0.31385(14) 0.0374(4) Uani d . 1 . . C
  C5 0.22391(15) -0.10752(15) 0.37170(15) 0.0407(4) Uani d . 1 . . C
  C6 0.11908(16) -0.12444(17) 0.34339(18) 0.0506(5) Uani d . 1 . . C
  H6 0.0897 -0.1337 0.2783 0.061 Uiso calc R 1 . . H
  C7 0.05838(19) -0.1272(2) 0.4151(2) 0.0640(7) Uani d . 1 . . C
  H7 -0.0127 -0.1375 0.3974 0.077 Uiso calc R 1 . . H
  C8 0.1016(2) -0.1150(2) 0.5113(2) 0.0691(7) Uani d . 1 . . C
  H8 0.0591 -0.1165 0.5576 0.083 Uiso calc R 1 . . H
  C9 0.2062(2) -0.1006(2) 0.54064(19) 0.0652(7) Uani d . 1 . . C
  H9 0.2355 -0.0936 0.6060 0.078 Uiso calc R 1 . . H
  C10 0.26622(17) -0.09681(16) 0.46965(16) 0.0492(5) Uani d . 1 . . C
  C11 0.30243(13) -0.01056(14) 0.23450(13) 0.0340(4) Uani d . 1 . . C
  H11 0.3693 0.0262 0.2464 0.041 Uiso calc R 1 . . H
  C12 0.22101(14) 0.07479(14) 0.23372(15) 0.0380(4) Uani d . 1 . . C
  O13 0.15781(11) 0.08985(12) 0.16007(11) 0.0554(4) Uani d . 1 . . O
  C14 0.21947(14) 0.13934(15) 0.32230(15) 0.0406(5) Uani d . 1 . . C
  C15 0.12753(17) 0.18929(17) 0.3329(2) 0.0581(6) Uani d . 1 . . C
  H15 0.0701 0.1852 0.2831 0.070 Uiso calc R 1 . . H
  C16 0.1208(2) 0.2445(2) 0.4161(2) 0.0728(8) Uani d . 1 . . C
  H16 0.0590 0.2773 0.4226 0.087 Uiso calc R 1 . . H
  C17 0.2053(2) 0.2510(2) 0.4892(2) 0.0772(8) Uani d . 1 . . C
  H17 0.1998 0.2861 0.5465 0.093 Uiso calc R 1 . . H
  C18 0.2980(2) 0.2062(2) 0.4792(2) 0.0684(7) Uani d . 1 . . C
  H18 0.3557 0.2132 0.5283 0.082 Uiso calc R 1 . . H
  C19 0.30493(17) 0.15051(16) 0.39530(16) 0.0506(5) Uani d . 1 . . C
  H19 0.3677 0.1204 0.3881 0.061 Uiso calc R 1 . . H
  C20 0.29622(13) -0.06959(15) 0.13702(14) 0.0388(4) Uani d . 1 . . C
  C21 0.34386(14) -0.00521(16) 0.06273(15) 0.0435(5) Uani d . 1 . . C
  O22 0.42283(12) 0.04570(13) 0.08141(11) 0.0603(4) Uani d . 1 . . O
  C23 0.27314(15) -0.01130(16) -0.03237(14) 0.0446(5) Uani d . 1 . . C
  C24 0.28636(19) 0.03013(19) -0.12064(17) 0.0587(6) Uani d . 1 . . C
  H24 0.3479 0.0632 -0.1275 0.070 Uiso calc R 1 . . H
  C25 0.2057(2) 0.0208(2) -0.19777(18) 0.0706(7) Uani d . 1 . . C
  H25 0.2125 0.0479 -0.2580 0.085 Uiso calc R 1 . . H
  C26 0.1142(2) -0.0285(2) -0.18696(19) 0.0745(8) Uani d . 1 . . C
  H26 0.0604 -0.0331 -0.2402 0.089 Uiso calc R 1 . . H
  C27 0.10078(18) -0.0708(2) -0.09923(18) 0.0616(6) Uani d . 1 . . C
  H27 0.0393 -0.1041 -0.0926 0.074 Uiso calc R 1 . . H
  C28 0.18224(15) -0.06202(17) -0.02140(15) 0.0463(5) Uani d . 1 . . C
  C29 0.18726(14) -0.09617(15) 0.08021(15) 0.0426(5) Uani d . 1 . . C
  O30 0.12041(11) -0.14239(13) 0.11224(12) 0.0587(4) Uani d . 1 . . O
  N31 0.34817(12) -0.17206(13) 0.16147(12) 0.0434(4) Uani d . 1 . . N
  C32 0.46179(15) -0.17398(19) 0.17377(17) 0.0549(6) Uani d . 1 . . C
  H32A 0.4921 -0.1101 0.2058 0.066 Uiso calc R 1 . . H
  H32B 0.4839 -0.1813 0.1118 0.066 Uiso calc R 1 . . H
  C33 0.49070(19) -0.2713(2) 0.2369(2) 0.0704(7) Uani d . 1 . . C
  H33A 0.4926 -0.3340 0.1970 0.084 Uiso calc R 1 . . H
  H33B 0.5581 -0.2620 0.2778 0.084 Uiso calc R 1 . . H
  C34 0.40766(18) -0.28218(18) 0.2982(2) 0.0631(6) Uani d . 1 . . C
  H34A 0.4350 -0.2645 0.3654 0.076 Uiso calc R 1 . . H
  H34B 0.3811 -0.3543 0.2953 0.076 Uiso calc R 1 . . H
  C35 0.32199(15) -0.20368(15) 0.25453(15) 0.0447(5) Uani d . 1 . . C
  H35 0.2556 -0.2413 0.2423 0.054 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 0.0493(11) 0.0713(13) 0.0377(10) 0.0025(9) 0.0012(8) 0.0054(8)
  C2 0.0374(11) 0.0475(11) 0.0441(12) 0.0064(8) 0.0020(8) 0.0000(9)
  O3 0.0328(8) 0.0744(11) 0.0531(9) 0.0009(7) 0.0027(6) -0.0086(8)
  C4 0.0312(9) 0.0386(10) 0.0419(11) 0.0015(7) 0.0051(8) 0.0021(8)
  C5 0.0411(11) 0.0351(10) 0.0478(12) 0.0024(8) 0.0128(9) 0.0062(8)
  C6 0.0433(12) 0.0484(12) 0.0612(14) -0.0036(9) 0.0124(10) 0.0078(10)
  C7 0.0494(13) 0.0663(15) 0.0827(19) -0.0027(11) 0.0291(13) 0.0113(13)
  C8 0.0728(18) 0.0723(17) 0.0732(19) -0.0012(13) 0.0423(15) 0.0110(13)
  C9 0.0794(18) 0.0689(16) 0.0519(15) -0.0005(13) 0.0244(13) 0.0101(12)
  C10 0.0521(13) 0.0470(12) 0.0495(13) 0.0027(9) 0.0121(10) 0.0089(9)
  C11 0.0289(9) 0.0361(9) 0.0372(10) -0.0046(7) 0.0064(7) -0.0025(8)
  C12 0.0325(9) 0.0372(10) 0.0462(11) -0.0032(7) 0.0118(8) 0.0062(8)
  O13 0.0494(9) 0.0645(10) 0.0495(9) 0.0119(7) 0.0019(7) 0.0077(7)
  C14 0.0383(10) 0.0331(10) 0.0537(12) -0.0011(8) 0.0173(9) 0.0006(8)
  C15 0.0457(12) 0.0449(12) 0.0882(18) 0.0025(9) 0.0238(12) -0.0063(11)
  C16 0.0642(17) 0.0523(14) 0.114(2) -0.0016(12) 0.0480(17) -0.0209(14)
  C17 0.097(2) 0.0574(15) 0.089(2) -0.0087(14) 0.0489(18) -0.0284(14)
  C18 0.0840(18) 0.0561(14) 0.0636(16) -0.0017(12) 0.0096(13) -0.0198(12)
  C19 0.0517(12) 0.0417(11) 0.0592(14) 0.0031(9) 0.0125(10) -0.0085(10)
  C20 0.0324(9) 0.0436(10) 0.0407(11) -0.0057(8) 0.0076(8) -0.0072(8)
  C21 0.0381(10) 0.0488(11) 0.0460(12) -0.0052(8) 0.0141(9) -0.0096(9)
  O22 0.0486(9) 0.0779(11) 0.0560(10) -0.0250(8) 0.0136(7) -0.0047(8)
  C23 0.0443(11) 0.0492(12) 0.0411(11) -0.0008(9) 0.0104(9) -0.0100(9)
  C24 0.0660(15) 0.0662(15) 0.0474(13) -0.0031(12) 0.0196(11) -0.0076(11)
  C25 0.091(2) 0.0801(18) 0.0408(14) 0.0052(15) 0.0119(13) -0.0015(12)
  C26 0.0781(18) 0.087(2) 0.0497(15) 0.0033(15) -0.0120(13) -0.0049(13)
  C27 0.0509(13) 0.0714(16) 0.0570(15) -0.0047(11) -0.0046(11) -0.0069(12)
  C28 0.0425(11) 0.0477(12) 0.0467(12) -0.0007(9) 0.0033(9) -0.0091(9)
  C29 0.0360(10) 0.0433(11) 0.0475(12) -0.0060(8) 0.0048(9) -0.0078(9)
  O30 0.0406(8) 0.0711(11) 0.0636(10) -0.0197(7) 0.0074(7) -0.0021(8)
  N31 0.0376(9) 0.0419(9) 0.0510(10) 0.0003(7) 0.0086(7) -0.0091(7)
  C32 0.0406(12) 0.0660(14) 0.0596(14) 0.0068(10) 0.0131(10) -0.0119(11)
  C33 0.0580(15) 0.0697(17) 0.0826(19) 0.0240(12) 0.0109(13) -0.0041(14)
  C34 0.0653(15) 0.0427(12) 0.0806(18) 0.0126(10) 0.0117(13) 0.0018(11)
  C35 0.0403(11) 0.0393(11) 0.0544(13) -0.0012(8) 0.0087(9) -0.0031(9)
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 . 1.343(3) yes
  N1 C10 . 1.402(3) yes
  N1 H1 . 0.8600 ?
  C2 O3 . 1.228(2) yes
  C2 C4 . 1.538(3) ?
  C4 C5 . 1.512(3) ?
  C4 C11 . 1.561(3) ?
  C4 C35 . 1.583(3) ?
  C5 C6 . 1.378(3) ?
  C5 C10 . 1.389(3) ?
  C6 C7 . 1.394(3) ?
  C6 H6 . 0.9300 ?
  C7 C8 . 1.372(4) ?
  C7 H7 . 0.9300 ?
  C8 C9 . 1.372(4) ?
  C8 H8 . 0.9300 ?
  C9 C10 . 1.380(3) ?
  C9 H9 . 0.9300 ?
  C11 C12 . 1.515(3) ?
  C11 C20 . 1.544(2) ?
  C11 H11 . 0.9800 ?
  C12 O13 . 1.215(2) yes
  C12 C14 . 1.487(3) ?
  C14 C19 . 1.380(3) ?
  C14 C15 . 1.394(3) ?
  C15 C16 . 1.374(4) ?
  C15 H15 . 0.9300 ?
  C16 C17 . 1.368(4) ?
  C16 H16 . 0.9300 ?
  C17 C18 . 1.373(4) ?
  C17 H17 . 0.9300 ?
  C18 C19 . 1.386(3) ?
  C18 H18 . 0.9300 ?
  C19 H19 . 0.9300 ?
  C20 N31 . 1.470(2) yes
  C20 C21 . 1.540(3) ?
  C20 C29 . 1.542(3) ?
  C21 O22 . 1.207(2) yes
  C21 C23 . 1.480(3) ?
  C23 C24 . 1.382(3) ?
  C23 C28 . 1.388(3) ?
  C24 C25 . 1.372(3) ?
  C24 H24 . 0.9300 ?
  C25 C26 . 1.386(4) ?
  C25 H25 . 0.9300 ?
  C26 C27 . 1.380(4) ?
  C26 H26 . 0.9300 ?
  C27 C28 . 1.385(3) ?
  C27 H27 . 0.9300 ?
  C28 C29 . 1.477(3) ?
  C29 O30 . 1.207(2) yes
  N31 C35 . 1.464(3) yes
  N31 C32 . 1.471(2) yes
  C32 C33 . 1.517(4) ?
  C32 H32A . 0.9700 ?
  C32 H32B . 0.9700 ?
  C33 C34 . 1.514(3) ?
  C33 H33A . 0.9700 ?
  C33 H33B . 0.9700 ?
  C34 C35 . 1.538(3) ?
  C34 H34A . 0.9700 ?
  C34 H34B . 0.9700 ?
  C35 H35 . 0.9800 ?
_cod_database_code 2202380