#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200896.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_2200896
loop_
_publ_author_name
'Bennani, Brahim'
'Filalibaba, Bouchra'
'El-Fazazi, Ahmed'
'Al Houari, Ghali'
'Bilit, Najib'
'Kerbal, Abdelali'
'El-Bali, Brahim'
'Bolte, Michael'
_publ_section_title
;
2',3'-Diphenyl-4'-p-tolylspiro[isothiachroman-3,5'-isoxazolidin]-4(2H)-one
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o312
_journal_page_last               o313
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C30 H25 N O2 S'
_chemical_formula_moiety         'C30 H25 N O2 S'
_chemical_formula_sum            'C30 H25 N O2 S'
_chemical_formula_weight         463.57
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                78.850(2)
_cell_angle_beta                 73.486(2)
_cell_angle_gamma                75.860(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6687(2)
_cell_length_b                   11.2722(3)
_cell_length_c                   11.5579(3)
_cell_measurement_temperature    173(2)
_cell_volume                     1160.66(5)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.326
_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               2200896
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
S1 .18497(5) .63967(4) .30862(4) .02792(13) Uani d . 1 . . S
C1 .34960(19) .68394(16) .32057(16) .0236(4) Uani d . 1 . . C
O2 .39073(13) .62759(11) .43116(11) .0259(3) Uani d . 1 . . O
N3 .30182(16) .70453(13) .52489(13) .0242(3) Uani d . 1 . . N
C4 .24118(19) .82587(15) .46403(15) .0234(4) Uani d . 1 . . C
H4 .1338 .8323 .4726 .028 Uiso calc R 1 . . H
C5 .32493(19) .82168(16) .32870(15) .0236(4) Uani d . 1 . . C
H5 .4238 .8400 .3199 .028 Uiso calc R 1 . . H
O6 .56531(15) .70614(12) .16316(12) .0372(3) Uani d . 1 . . O
C6 .4810(2) .63752(17) .21676(16) .0263(4) Uani d . 1 . . C
C7 .5012(2) .51196(17) .18483(16) .0282(4) Uani d . 1 . . C
C8 .6290(2) .47039(19) .09726(18) .0347(5) Uani d . 1 . . C
H8 .6994 .5216 .0629 .042 Uiso calc R 1 . . H
C9 .6543(2) .3557(2) .06009(19) .0412(5) Uani d . 1 . . C
H9 .7409 .3287 .0000 .049 Uiso calc R 1 . . H
C10 .5525(3) .2806(2) .1111(2) .0431(5) Uani d . 1 . . C
H10 .5694 .2018 .0859 .052 Uiso calc R 1 . . H
C11 .4258(2) .31984(18) .19874(19) .0376(5) Uani d . 1 . . C
H11 .3571 .2672 .2335 .045 Uiso calc R 1 . . H
C12 .3980(2) .43547(17) .23656(17) .0290(4) Uani d . 1 . . C
C13 .2576(2) .47501(17) .32996(17) .0308(4) Uani d . 1 . . C
H13A .2762 .4510 .4121 .037 Uiso calc R 1 . . H
H13B .1828 .4307 .3260 .037 Uiso calc R 1 . . H
C31 .20415(19) .64064(16) .61646(15) .0233(4) Uani d . 1 . . C
C32 .0813(2) .70767(17) .69093(16) .0277(4) Uani d . 1 . . C
H32 .0597 .7953 .6760 .033 Uiso calc R 1 . . H
C33 -.0094(2) .64553(18) .78708(17) .0314(4) Uani d . 1 . . C
H33 -.0930 .6913 .8373 .038 Uiso calc R 1 . . H
C34 .0207(2) .51815(18) .81044(17) .0325(4) Uani d . 1 . . C
H34 -.0419 .4763 .8759 .039 Uiso calc R 1 . . H
C35 .1432(2) .45254(17) .73722(17) .0314(4) Uani d . 1 . . C
H35 .1642 .3650 .7528 .038 Uiso calc R 1 . . H
C36 .2362(2) .51200(16) .64142(16) .0273(4) Uani d . 1 . . C
H36 .3212 .4655 .5931 .033 Uiso calc R 1 . . H
C41 .26170(19) .93180(16) .51707(16) .0261(4) Uani d . 1 . . C
C42 .3421(2) .91200(18) .60337(18) .0340(4) Uani d . 1 . . C
H42 .3852 .8302 .6316 .041 Uiso calc R 1 . . H
C43 .3601(3) 1.0112(2) .6488(2) .0428(5) Uani d . 1 . . C
H43 .4147 .9966 .7086 .051 Uiso calc R 1 . . H
C44 .2998(2) 1.1302(2) .6082(2) .0432(5) Uani d . 1 . . C
H44 .3140 1.1976 .6388 .052 Uiso calc R 1 . . H
C45 .2185(2) 1.15132(18) .5227(2) .0399(5) Uani d . 1 . . C
H45 .1760 1.2334 .4948 .048 Uiso calc R 1 . . H
C46 .1989(2) 1.05301(17) .47753(18) .0330(4) Uani d . 1 . . C
H46 .1422 1.0681 .4192 .040 Uiso calc R 1 . . H
C51 .25611(19) .91426(16) .23651(16) .0241(4) Uani d . 1 . . C
C52 .3438(2) .98542(17) .14762(17) .0299(4) Uani d . 1 . . C
H52 .4450 .9743 .1457 .036 Uiso calc R 1 . . H
C53 .2864(2) 1.07225(18) .06184(18) .0350(5) Uani d . 1 . . C
H53 .3489 1.1197 .0025 .042 Uiso calc R 1 . . H
C54 .1398(2) 1.09101(17) .06109(17) .0333(4) Uani d . 1 . . C
C541 .0791(3) 1.1854(2) -.0336(2) .0490(6) Uani d . 1 . . C
H54A .1071 1.2640 -.0367 .074 Uiso calc R 1 . . H
H54B -.0285 1.1969 -.0121 .074 Uiso calc R 1 . . H
H54C .1194 1.1564 -.1134 .074 Uiso calc R 1 . . H
C55 .0510(2) 1.02117(18) .15091(18) .0328(4) Uani d . 1 . . C
H55 -.0504 1.0332 .1530 .039 Uiso calc R 1 . . H
C56 .1077(2) .93444(17) .23737(17) .0291(4) Uani d . 1 . . C
H56 .0446 .8883 .2978 .035 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 .0260(2) .0264(2) .0318(3) -.00766(18) -.00599(19) -.00373(19)
C1 .0244(9) .0228(9) .0229(9) -.0055(7) -.0064(7) .0003(7)
O2 .0277(7) .0238(6) .0220(6) -.0001(5) -.0046(5) -.0021(5)
N3 .0274(8) .0215(7) .0215(7) -.0029(6) -.0040(6) -.0032(6)
C4 .0235(9) .0212(9) .0237(9) -.0041(7) -.0062(7) .0015(7)
C5 .0236(9) .0231(9) .0239(9) -.0067(7) -.0053(7) -.0014(7)
O6 .0332(8) .0318(7) .0381(8) -.0085(6) .0040(6) -.0016(6)
C6 .0257(9) .0288(10) .0228(9) -.0051(8) -.0079(7) .0021(7)
C7 .0306(10) .0303(10) .0227(9) -.0011(8) -.0101(8) -.0030(8)
C8 .0336(11) .0391(11) .0290(10) -.0001(9) -.0093(8) -.0060(9)
C9 .0410(12) .0443(12) .0354(11) .0083(10) -.0118(9) -.0164(10)
C10 .0547(14) .0322(11) .0444(13) .0054(10) -.0213(11) -.0143(10)
C11 .0487(13) .0297(10) .0371(11) -.0057(9) -.0159(10) -.0057(9)
C12 .0358(11) .0268(9) .0249(9) -.0028(8) -.0123(8) -.0016(8)
C13 .0374(11) .0262(10) .0300(10) -.0109(8) -.0072(8) -.0027(8)
C31 .0269(9) .0243(9) .0201(8) -.0062(7) -.0084(7) -.0007(7)
C32 .0315(10) .0238(9) .0264(9) -.0033(8) -.0067(8) -.0033(7)
C33 .0299(10) .0331(10) .0286(10) -.0049(8) -.0029(8) -.0062(8)
C34 .0351(11) .0331(10) .0274(10) -.0129(9) -.0033(8) .0018(8)
C35 .0399(11) .0220(9) .0298(10) -.0065(8) -.0085(9) .0026(8)
C36 .0312(10) .0250(9) .0230(9) -.0017(8) -.0069(8) -.0015(7)
C41 .0261(9) .0253(9) .0240(9) -.0077(7) .0002(7) -.0028(7)
C42 .0401(11) .0290(10) .0345(11) -.0087(9) -.0095(9) -.0052(8)
C43 .0474(13) .0460(13) .0432(12) -.0168(10) -.0122(10) -.0140(10)
C44 .0456(13) .0356(12) .0492(13) -.0182(10) .0046(10) -.0196(10)
C45 .0403(12) .0236(10) .0466(13) -.0065(9) .0048(10) -.0063(9)
C46 .0333(11) .0269(10) .0339(10) -.0041(8) -.0034(8) -.0025(8)
C51 .0265(9) .0212(9) .0227(9) -.0045(7) -.0044(7) -.0017(7)
C52 .0289(10) .0261(9) .0309(10) -.0065(8) -.0027(8) -.0004(8)
C53 .0430(12) .0262(10) .0276(10) -.0087(9) .0008(9) .0037(8)
C54 .0448(12) .0249(10) .0266(10) -.0020(8) -.0090(9) -.0009(8)
C541 .0675(16) .0357(12) .0378(12) -.0016(11) -.0186(11) .0064(10)
C55 .0325(10) .0304(10) .0345(11) -.0023(8) -.0112(9) -.0028(8)
C56 .0310(10) .0267(9) .0272(10) -.0081(8) -.0048(8) .0017(8)
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 C13 . 1.8121(19) y
S1 C1 . 1.8280(18) y
C1 O2 . 1.431(2) y
C1 C5 . 1.529(2) y
C1 C6 . 1.542(2) ?
O2 N3 . 1.4609(18) y
N3 C31 . 1.414(2) ?
N3 C4 . 1.476(2) y
C4 C41 . 1.519(2) ?
C4 C5 . 1.547(2) y
C4 H4 . 1.0000 ?
C5 C51 . 1.517(2) ?
C5 H5 . 1.0000 ?
O6 C6 . 1.217(2) ?
C6 C7 . 1.485(3) ?
C7 C8 . 1.400(3) ?
C7 C12 . 1.406(3) ?
C8 C9 . 1.384(3) ?
C8 H8 . .9500 ?
C9 C10 . 1.385(3) ?
C9 H9 . .9500 ?
C10 C11 . 1.388(3) ?
C10 H10 . .9500 ?
C11 C12 . 1.395(3) ?
C11 H11 . .9500 ?
C12 C13 . 1.504(3) ?
C13 H13A . .9900 ?
C13 H13B . .9900 ?
C31 C36 . 1.397(2) ?
C31 C32 . 1.398(3) ?
C32 C33 . 1.392(3) ?
C32 H32 . .9500 ?
C33 C34 . 1.382(3) ?
C33 H33 . .9500 ?
C34 C35 . 1.382(3) ?
C34 H34 . .9500 ?
C35 C36 . 1.387(3) ?
C35 H35 . .9500 ?
C36 H36 . .9500 ?
C41 C42 . 1.385(3) ?
C41 C46 . 1.398(3) ?
C42 C43 . 1.389(3) ?
C42 H42 . .9500 ?
C43 C44 . 1.375(3) ?
C43 H43 . .9500 ?
C44 C45 . 1.383(3) ?
C44 H44 . .9500 ?
C45 C46 . 1.386(3) ?
C45 H45 . .9500 ?
C46 H46 . .9500 ?
C51 C52 . 1.391(2) ?
C51 C56 . 1.395(3) ?
C52 C53 . 1.386(3) ?
C52 H52 . .9500 ?
C53 C54 . 1.384(3) ?
C53 H53 . .9500 ?
C54 C55 . 1.394(3) ?
C54 C541 . 1.511(3) ?
C541 H54A . .9800 ?
C541 H54B . .9800 ?
C541 H54C . .9800 ?
C55 C56 . 1.388(3) ?
C55 H55 . .9500 ?
C56 H56 . .9500 ?