#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202585.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_2202585
loop_
_publ_author_name
'Li, Xiao-Fang'
'Feng, Ya-Qing'
'Gao, Bo'
'Li, Nan'
_publ_section_title
;
4'-(4-Chlorophenyl)-1'-methyl-4'',5'',6'',7''-tetrahydro-
1H-indole-3-spiro-2'-pyrrolidine-3'-spiro-2''-(thiazolo[3,2-a]pyrimidine)-
2(3H),3''(2''H)-dione
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o1624
_journal_page_last               o1625
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C23 H21 Cl N4 O2 S'
_chemical_formula_moiety         'C23 H21 Cl N4 O2 S'
_chemical_formula_sum            'C23 H21 Cl N4 O2 S'
_chemical_formula_weight         452.95
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.250(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.308(8)
_cell_length_b                   13.224(5)
_cell_length_c                   15.054(6)
_cell_measurement_temperature    293(2)
_cell_volume                     4340(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.386
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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               2202585
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
S1 0.92436(3) 1.00085(6) 0.11501(5) 0.0414(2) Uani d . 1 . . S
N1 0.86884(10) 0.86053(19) 0.00837(15) 0.0354(6) Uani d . 1 . . N
N2 0.97669(11) 0.8677(2) 0.02480(16) 0.0402(6) Uani d . 1 . . N
N3 0.91916(12) 0.8833(2) 0.32828(17) 0.0448(6) Uani d . 1 . . N
H3 0.9485 0.8876 0.3755 0.054 Uiso calc R 1 . . H
N4 0.77441(11) 0.9509(2) 0.20924(17) 0.0449(7) Uani d . 1 . . N
O1 0.76825(9) 0.8898(2) 0.00441(15) 0.0530(6) Uani d . 1 . . O
O2 0.89043(12) 1.04861(18) 0.31823(15) 0.0572(6) Uani d . 1 . . O
C1 0.84450(12) 0.9771(2) 0.11740(18) 0.0364(7) Uani d . 1 . . C
C2 0.82171(13) 0.9059(2) 0.03716(19) 0.0375(7) Uani d . 1 . . C
C3 0.92688(12) 0.8976(2) 0.04217(18) 0.0330(6) Uani d . 1 . . C
C4 0.97239(16) 0.7853(3) -0.0417(2) 0.0524(9) Uani d . 1 . . C
H4A 1.0098 0.7457 -0.0280 0.063 Uiso calc R 1 . . H
H4B 0.9688 0.8139 -0.1019 0.063 Uiso calc R 1 . . H
C5 0.91828(17) 0.7165(3) -0.0418(2) 0.0550(9) Uani d . 1 . . C
H5A 0.9153 0.6673 -0.0903 0.066 Uiso calc R 1 . . H
H5B 0.9247 0.6801 0.0154 0.066 Uiso calc R 1 . . H
C6 0.85940(15) 0.7752(2) -0.0547(2) 0.0436(8) Uani d . 1 . . C
H6A 0.8478 0.7994 -0.1168 0.052 Uiso calc R 1 . . H
H6B 0.8268 0.7322 -0.0428 0.052 Uiso calc R 1 . . H
C9 0.83694(13) 0.9223(2) 0.20719(19) 0.0374(7) Uani d . 1 . . C
C10 0.88566(14) 0.9621(3) 0.2909(2) 0.0397(7) Uani d . 1 . . C
C11 0.90123(14) 0.7934(2) 0.2821(2) 0.0408(7) Uani d . 1 . . C
C12 0.92650(16) 0.6996(3) 0.3000(2) 0.0547(9) Uani d . 1 . . C
H12 0.9605 0.6894 0.3468 0.066 Uiso calc R 1 . . H
C13 0.89966(19) 0.6205(3) 0.2460(3) 0.0610(10) Uani d . 1 . . C
H13 0.9164 0.5560 0.2559 0.073 Uiso calc R 1 . . H
C14 0.84856(18) 0.6351(3) 0.1778(2) 0.0570(9) Uani d . 1 . . C
H14 0.8309 0.5805 0.1429 0.068 Uiso calc R 1 . . H
C15 0.82349(15) 0.7300(3) 0.1610(2) 0.0459(8) Uani d . 1 . . C
H15 0.7886 0.7395 0.1154 0.055 Uiso calc R 1 . . H
C16 0.85038(13) 0.8109(2) 0.21217(19) 0.0381(7) Uani d . 1 . . C
Cl1 0.93615(9) 1.45584(10) 0.06370(14) 0.1360(8) Uani d . 1 . . Cl
C7 0.80147(14) 1.0720(3) 0.1092(2) 0.0457(8) Uani d . 1 . . C
H7A 0.7705 1.0634 0.0528 0.055 Uiso calc R 1 . . H
C8 0.76794(10) 1.05771(16) 0.18746(14) 0.0517(9) Uani d . 1 . . C
H8A 0.7866 1.0986 0.2395 0.062 Uiso calc R 1 . . H
H8B 0.7250 1.0761 0.1686 0.062 Uiso calc R 1 . . H
C17 0.83205(10) 1.17300(16) 0.10139(14) 0.0492(8) Uani d R 1 . . C
C18 0.86922(10) 1.21977(16) 0.17585(14) 0.0672(11) Uani d R 1 . . C
H18A 0.8738 1.1916 0.2335 0.081 Uiso calc R 1 . . H
C19 0.8995(2) 1.3087(3) 0.1637(3) 0.0827(14) Uani d . 1 . . C
H19A 0.9237 1.3408 0.2136 0.099 Uiso calc R 1 . . H
C20 0.8940(3) 1.3489(3) 0.0796(4) 0.0810(15) Uani d . 1 . . C
C21 0.8574(2) 1.3052(4) 0.0067(4) 0.0864(16) Uani d . 1 . . C
H21A 0.8529 1.3345 -0.0505 0.104 Uiso calc R 1 . . H
C22 0.82659(19) 1.2165(4) 0.0174(3) 0.0722(12) Uani d . 1 . . C
H22A 0.8019 1.1860 -0.0331 0.087 Uiso calc R 1 . . H
C23 0.75339(19) 0.9209(3) 0.2909(3) 0.0687(11) Uani d . 1 . . C
H23A 0.7617 0.8503 0.3025 0.103 Uiso calc R 1 . . H
H23B 0.7101 0.9327 0.2821 0.103 Uiso calc R 1 . . H
H23C 0.7746 0.9599 0.3417 0.103 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
S1 0.0349(4) 0.0502(5) 0.0403(4) -0.0035(3) 0.0112(3) -0.0127(4)
N1 0.0360(12) 0.0459(15) 0.0249(12) -0.0034(11) 0.0078(10) -0.0048(10)
N2 0.0369(13) 0.0506(16) 0.0330(13) 0.0063(12) 0.0074(10) -0.0012(12)
N3 0.0423(14) 0.0539(17) 0.0331(14) 0.0022(13) -0.0036(11) -0.0059(13)
N4 0.0382(13) 0.0630(18) 0.0380(14) 0.0065(13) 0.0179(11) 0.0028(13)
O1 0.0342(12) 0.0855(18) 0.0369(12) -0.0029(11) 0.0025(9) -0.0111(12)
O2 0.0771(17) 0.0472(15) 0.0432(13) 0.0027(12) 0.0032(12) -0.0115(12)
C1 0.0301(14) 0.0528(19) 0.0267(14) 0.0016(12) 0.0067(11) -0.0019(13)
C2 0.0342(15) 0.054(2) 0.0244(14) 0.0003(13) 0.0074(12) -0.0001(13)
C3 0.0342(14) 0.0420(17) 0.0228(14) 0.0030(12) 0.0059(11) 0.0016(12)
C4 0.0527(19) 0.060(2) 0.0448(19) 0.0163(17) 0.0116(15) -0.0104(17)
C5 0.074(2) 0.043(2) 0.048(2) 0.0038(18) 0.0117(17) -0.0095(16)
C6 0.0533(19) 0.050(2) 0.0282(16) -0.0083(15) 0.0094(13) -0.0080(14)
C9 0.0339(15) 0.0511(19) 0.0284(15) 0.0017(13) 0.0090(11) -0.0059(13)
C10 0.0425(16) 0.0478(19) 0.0306(15) 0.0003(14) 0.0114(12) -0.0053(14)
C11 0.0390(16) 0.0490(19) 0.0345(16) -0.0015(14) 0.0083(12) -0.0055(14)
C12 0.054(2) 0.059(2) 0.049(2) 0.0090(17) 0.0068(16) -0.0003(18)
C13 0.080(3) 0.047(2) 0.059(2) 0.0043(19) 0.022(2) -0.0007(18)
C14 0.074(2) 0.051(2) 0.050(2) -0.0181(19) 0.0240(19) -0.0112(17)
C15 0.0449(17) 0.061(2) 0.0331(17) -0.0154(16) 0.0111(13) -0.0058(15)
C16 0.0370(15) 0.0499(19) 0.0294(15) -0.0048(13) 0.0119(12) -0.0019(13)
Cl1 0.2024(18) 0.0528(7) 0.1972(18) 0.0060(9) 0.1421(15) 0.0108(9)
C7 0.0415(17) 0.064(2) 0.0315(16) 0.0133(15) 0.0075(13) -0.0003(15)
C8 0.0455(18) 0.067(2) 0.0467(19) 0.0159(17) 0.0198(15) -0.0007(17)
C17 0.0558(19) 0.055(2) 0.0427(19) 0.0208(17) 0.0240(15) 0.0044(16)
C18 0.106(3) 0.053(2) 0.051(2) 0.002(2) 0.035(2) -0.0022(18)
C19 0.126(4) 0.055(3) 0.083(3) -0.003(3) 0.056(3) -0.011(2)
C20 0.109(4) 0.046(2) 0.109(4) 0.025(2) 0.071(3) 0.011(3)
C21 0.093(3) 0.091(4) 0.089(4) 0.036(3) 0.050(3) 0.049(3)
C22 0.069(3) 0.096(3) 0.055(2) 0.026(2) 0.021(2) 0.022(2)
C23 0.071(2) 0.086(3) 0.061(2) 0.010(2) 0.041(2) 0.007(2)
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
S1 C3 . 1.760(3) ?
S1 C1 . 1.817(3) ?
N1 C2 . 1.359(4) ?
N1 C3 . 1.377(4) ?
N1 C6 . 1.461(4) ?
N2 C3 . 1.258(4) ?
N2 C4 . 1.470(4) ?
N3 C10 . 1.334(4) ?
N3 C11 . 1.392(4) ?
N3 H3 . 0.8600 ?
N4 C8 . 1.450(4) ?
N4 C9 . 1.452(4) ?
N4 C23 . 1.460(4) ?
O1 C2 . 1.209(3) ?
O2 C10 . 1.213(4) ?
C1 C2 . 1.531(4) ?
C1 C7 . 1.569(4) ?
C1 C9 . 1.574(4) ?
C4 C5 . 1.511(5) ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C5 C6 . 1.502(5) ?
C5 H5A . 0.9700 ?
C5 H5B . 0.9700 ?
C6 H6A . 0.9700 ?
C6 H6B . 0.9700 ?
C9 C16 . 1.503(4) ?
C9 C10 . 1.570(4) ?
C11 C12 . 1.365(5) ?
C11 C16 . 1.393(4) ?
C12 C13 . 1.381(5) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.376(5) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.375(5) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.379(4) ?
C15 H15 . 0.9300 ?
Cl1 C20 . 1.743(5) ?
C7 C17 . 1.515(4) ?
C7 C8 . 1.536(4) ?
C7 H7A . 0.9800 ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C17 C22 . 1.371(4) ?
C17 C18 . 1.3900 ?
C18 C19 . 1.387(5) ?
C18 H18A . 0.9300 ?
C19 C20 . 1.355(7) ?
C19 H19A . 0.9300 ?
C20 C21 . 1.351(7) ?
C21 C22 . 1.386(7) ?
C21 H21A . 0.9300 ?
C22 H22A . 0.9300 ?
C23 H23A . 0.9600 ?
C23 H23B . 0.9600 ?
C23 H23C . 0.9600 ?