#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202364.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_2202364
loop_
_publ_author_name
P.R.Seshadri
S.Selvanayagam
D.Velmurugan
' K.Ravikumar'
A.R.Sureshbabu
' R.Raghunathan'
_publ_section_title
;
Spiro-[2-3']oxindole-spiro-[3-3"]oxindole-4[p-methylbenzyl]pyrolidizine
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o1458
_journal_page_last               o1460
_journal_volume                  59
_journal_year                    2003
_chemical_formula_moiety         'C29 H25 N3 O3'
_chemical_formula_sum            'C29 H25 N3 O3'
_chemical_formula_weight         463.52
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                99.7350(10)
_cell_angle_beta                 96.4800(10)
_cell_angle_gamma                98.8920(10)
_cell_formula_units_Z            2
_cell_length_a                   9.7632(6)
_cell_length_b                   10.3841(7)
_cell_length_c                   11.6874(8)
_cell_measurement_temperature    293(2)
_cell_volume                     1141.98(13)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.348
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2202364
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.47061(14) 0.87861(14) 0.36014(13) 0.0434(3) Uani d . 1 . . N
H1 0.3906 0.8975 0.3740 0.052 Uiso calc R 1 . . H
C2 0.50070(15) 0.75446(15) 0.34976(12) 0.0349(3) Uani d . 1 . . C
O3 0.42241(12) 0.65750(12) 0.36220(11) 0.0482(3) Uani d . 1 . . O
C4 0.65378(14) 0.76396(14) 0.32510(12) 0.0301(3) Uani d . 1 . . C
C5 0.69521(15) 0.90992(14) 0.32391(12) 0.0325(3) Uani d . 1 . . C
C6 0.58304(16) 0.97256(15) 0.34598(13) 0.0379(3) Uani d . 1 . . C
C7 0.5914(2) 1.10778(17) 0.35435(17) 0.0507(4) Uani d . 1 . . C
H7 0.5153 1.1485 0.3695 0.061 Uiso calc R 1 . . H
C8 0.7168(2) 1.18050(17) 0.33946(17) 0.0538(5) Uani d . 1 . . C
H8 0.7255 1.2718 0.3447 0.065 Uiso calc R 1 . . H
C9 0.8293(2) 1.11983(17) 0.31696(16) 0.0485(4) Uani d . 1 . . C
H9 0.9130 1.1706 0.3075 0.058 Uiso calc R 1 . . H
C10 0.81922(17) 0.98411(16) 0.30831(14) 0.0402(3) Uani d . 1 . . C
H10 0.8951 0.9434 0.2922 0.048 Uiso calc R 1 . . H
C11 0.68194(15) 0.67199(14) 0.21279(12) 0.0335(3) Uani d . 1 . . C
H11 0.6300 0.5822 0.2084 0.040 Uiso calc R 1 . . H
C12 0.64155(17) 0.71810(17) 0.09900(13) 0.0407(4) Uani d . 1 . . C
O13 0.72920(14) 0.75169(18) 0.03922(12) 0.0706(5) Uani d . 1 . . O
C14 0.49214(16) 0.72518(16) 0.06388(13) 0.0397(4) Uani d . 1 . . C
C15 0.38187(19) 0.64363(19) 0.09421(15) 0.0501(4) Uani d . 1 . . C
H15 0.3996 0.5775 0.1355 0.060 Uiso calc R 1 . . H
C16 0.24597(19) 0.6595(2) 0.06375(16) 0.0580(5) Uani d . 1 . . C
H16 0.1730 0.6028 0.0839 0.070 Uiso calc R 1 . . H
C17 0.21551(19) 0.7578(2) 0.00391(15) 0.0545(5) Uani d . 1 . . C
C18 0.3256(2) 0.8371(2) -0.02897(17) 0.0560(5) Uani d . 1 . . C
H18 0.3075 0.9024 -0.0711 0.067 Uiso calc R 1 . . H
C19 0.46184(19) 0.82088(19) -0.00046(16) 0.0493(4) Uani d . 1 . . C
H19 0.5343 0.8745 -0.0245 0.059 Uiso calc R 1 . . H
C20 0.74599(14) 0.71611(14) 0.42183(12) 0.0312(3) Uani d . 1 . . C
C21 0.67600(16) 0.57623(15) 0.44078(14) 0.0368(3) Uani d . 1 . . C
O22 0.64199(14) 0.47576(11) 0.36676(11) 0.0489(3) Uani d . 1 . . O
N23 0.66531(15) 0.58586(14) 0.55606(12) 0.0438(3) Uani d . 1 . . N
H23 0.6321 0.5203 0.5869 0.053 Uiso calc R 1 . . H
C24 0.71408(16) 0.71406(17) 0.61920(13) 0.0396(3) Uani d . 1 . . C
C25 0.71806(19) 0.7587(2) 0.73810(15) 0.0530(5) Uani d . 1 . . C
H25 0.6866 0.7016 0.7866 0.064 Uiso calc R 1 . . H
C26 0.7705(2) 0.8913(2) 0.78193(15) 0.0575(5) Uani d . 1 . . C
H26 0.7736 0.9244 0.8614 0.069 Uiso calc R 1 . . H
C27 0.81832(18) 0.97537(19) 0.71017(16) 0.0506(4) Uani d . 1 . . C
H27 0.8519 1.0646 0.7417 0.061 Uiso calc R 1 . . H
C28 0.81707(16) 0.92871(16) 0.59059(14) 0.0400(4) Uani d . 1 . . C
H28 0.8516 0.9854 0.5428 0.048 Uiso calc R 1 . . H
C29 0.76368(14) 0.79693(15) 0.54495(12) 0.0333(3) Uani d . 1 . . C
N30 0.87489(13) 0.71261(12) 0.37002(10) 0.0343(3) Uani d . 1 . . N
C31 0.97147(19) 0.62994(19) 0.41402(15) 0.0486(4) Uani d . 1 . . C
H31A 0.9241 0.5678 0.4563 0.058 Uiso calc R 1 . . H
H31B 1.0514 0.6849 0.4659 0.058 Uiso calc R 1 . . H
C32 1.0173(2) 0.5570(2) 0.30558(17) 0.0612(5) Uani d . 1 . . C
H32A 1.0382 0.4715 0.3174 0.073 Uiso calc R 1 . . H
H32B 1.0995 0.6085 0.2852 0.073 Uiso calc R 1 . . H
C33 0.89170(19) 0.54006(18) 0.21023(15) 0.0488(4) Uani d . 1 . . C
H33A 0.8210 0.4649 0.2142 0.059 Uiso calc R 1 . . H
H33B 0.9198 0.5287 0.1327 0.059 Uiso calc R 1 . . H
C34 0.83894(16) 0.67102(15) 0.24069(12) 0.0356(3) Uani d . 1 . . C
H34 0.8907 0.7372 0.2035 0.043 Uiso calc R 1 . . H
C35 0.0676(2) 0.7769(3) -0.0270(2) 0.0804(7) Uani d . 1 . . C
H35A 0.0049 0.7134 0.0020 0.121 Uiso calc R 1 . . H
H35B 0.0450 0.7644 -0.1107 0.121 Uiso calc R 1 . . H
H35C 0.0581 0.8650 0.0079 0.121 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 0.0341(6) 0.0512(8) 0.0521(8) 0.0192(6) 0.0131(6) 0.0146(6)
C2 0.0317(7) 0.0447(8) 0.0308(7) 0.0089(6) 0.0033(5) 0.0132(6)
O3 0.0369(6) 0.0559(7) 0.0545(7) 0.0026(5) 0.0062(5) 0.0234(6)
C4 0.0304(6) 0.0324(7) 0.0295(6) 0.0081(5) 0.0037(5) 0.0092(5)
C5 0.0360(7) 0.0330(7) 0.0304(7) 0.0103(6) 0.0028(5) 0.0088(5)
C6 0.0392(8) 0.0412(8) 0.0367(7) 0.0154(6) 0.0043(6) 0.0096(6)
C7 0.0581(10) 0.0422(9) 0.0570(10) 0.0255(8) 0.0076(8) 0.0094(8)
C8 0.0727(12) 0.0316(8) 0.0575(11) 0.0137(8) 0.0024(9) 0.0102(7)
C9 0.0549(10) 0.0376(8) 0.0513(10) 0.0011(7) 0.0029(8) 0.0129(7)
C10 0.0393(8) 0.0384(8) 0.0446(8) 0.0072(6) 0.0078(6) 0.0110(7)
C11 0.0363(7) 0.0348(7) 0.0294(7) 0.0085(6) 0.0031(6) 0.0056(6)
C12 0.0417(8) 0.0507(9) 0.0303(7) 0.0100(7) 0.0035(6) 0.0091(6)
O13 0.0479(7) 0.1299(14) 0.0484(7) 0.0229(8) 0.0143(6) 0.0455(8)
C14 0.0401(8) 0.0485(9) 0.0281(7) 0.0068(7) -0.0013(6) 0.0057(6)
C15 0.0491(9) 0.0608(11) 0.0366(8) -0.0010(8) -0.0045(7) 0.0153(8)
C16 0.0417(9) 0.0858(14) 0.0394(9) -0.0052(9) -0.0016(7) 0.0120(9)
C17 0.0436(9) 0.0780(13) 0.0365(8) 0.0141(9) -0.0025(7) -0.0020(8)
C18 0.0545(10) 0.0639(12) 0.0514(10) 0.0193(9) -0.0044(8) 0.0160(9)
C19 0.0444(9) 0.0593(11) 0.0458(9) 0.0087(8) 0.0009(7) 0.0191(8)
C20 0.0327(7) 0.0327(7) 0.0299(7) 0.0099(5) 0.0034(5) 0.0077(5)
C21 0.0386(7) 0.0348(8) 0.0397(8) 0.0111(6) 0.0022(6) 0.0126(6)
O22 0.0645(8) 0.0326(6) 0.0491(7) 0.0082(5) 0.0045(6) 0.0092(5)
N23 0.0494(8) 0.0452(8) 0.0405(7) 0.0064(6) 0.0068(6) 0.0201(6)
C24 0.0339(7) 0.0535(9) 0.0345(7) 0.0127(7) 0.0045(6) 0.0127(7)
C25 0.0501(10) 0.0782(13) 0.0348(8) 0.0159(9) 0.0096(7) 0.0155(8)
C26 0.0472(9) 0.0904(15) 0.0316(8) 0.0164(9) 0.0060(7) -0.0022(9)
C27 0.0401(8) 0.0594(11) 0.0447(9) 0.0113(8) 0.0014(7) -0.0104(8)
C28 0.0342(7) 0.0460(9) 0.0378(8) 0.0105(6) 0.0022(6) 0.0009(6)
C29 0.0291(6) 0.0419(8) 0.0307(7) 0.0135(6) 0.0034(5) 0.0065(6)
N30 0.0330(6) 0.0412(7) 0.0304(6) 0.0143(5) 0.0036(5) 0.0052(5)
C31 0.0469(9) 0.0624(11) 0.0414(9) 0.0297(8) 0.0011(7) 0.0092(8)
C32 0.0626(12) 0.0760(13) 0.0518(10) 0.0438(10) 0.0047(9) 0.0042(9)
C33 0.0537(10) 0.0529(10) 0.0419(9) 0.0262(8) 0.0067(7) -0.0003(7)
C34 0.0379(7) 0.0403(8) 0.0302(7) 0.0128(6) 0.0055(6) 0.0052(6)
C35 0.0468(11) 0.127(2) 0.0626(13) 0.0271(13) -0.0016(10) 0.0011(14)
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 . 1.355(2) yes
N1 C6 . 1.396(2) yes
N1 H1 . 0.8600 ?
C2 O3 . 1.206(2) yes
C2 C4 . 1.5452(19) ?
C4 C5 . 1.5100(19) ?
C4 C20 . 1.5601(19) ?
C4 C11 . 1.5650(19) ?
C5 C10 . 1.379(2) ?
C5 C6 . 1.384(2) ?
C6 C7 . 1.380(2) ?
C7 C8 . 1.381(3) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.376(3) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.383(2) ?
C9 H9 . 0.9300 ?
C10 H10 . 0.9300 ?
C11 C12 . 1.519(2) ?
C11 C34 . 1.533(2) ?
C11 H11 . 0.9800 ?
C12 O13 . 1.211(2) yes
C12 C14 . 1.487(2) ?
C14 C15 . 1.381(2) ?
C14 C19 . 1.391(2) ?
C15 C16 . 1.377(3) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.380(3) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.381(3) ?
C17 C35 . 1.501(3) ?
C18 C19 . 1.377(3) ?
C18 H18 . 0.9300 ?
C19 H19 . 0.9300 ?
C20 N30 . 1.460(2) yes
C20 C29 . 1.5151(19) ?
C20 C21 . 1.569(2) ?
C21 O22 . 1.213(2) yes
C21 N23 . 1.351(2) yes
N23 C24 . 1.391(2) yes
N23 H23 . 0.8600 ?
C24 C25 . 1.383(2) ?
C24 C29 . 1.395(2) ?
C25 C26 . 1.380(3) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.376(3) ?
C26 H26 . 0.9300 ?
C27 C28 . 1.398(2) ?
C27 H27 . 0.9300 ?
C28 C29 . 1.378(2) ?
C28 H28 . 0.9300 ?
N30 C31 . 1.477(2) yes
N30 C34 . 1.486(2) yes
C31 C32 . 1.513(3) ?
C31 H31A . 0.9700 ?
C31 H31B . 0.9700 ?
C32 C33 . 1.528(3) ?
C32 H32A . 0.9700 ?
C32 H32B . 0.9700 ?
C33 C34 . 1.528(2) ?
C33 H33A . 0.9700 ?
C33 H33B . 0.9700 ?
C34 H34 . 0.9800 ?
C35 H35A . 0.9600 ?
C35 H35B . 0.9600 ?
C35 H35C . 0.9600 ?