#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/29/2012916.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_2012916
loop_
_publ_author_name
'Anwar Usman'
'Ibrahim Abdul Razak'
'Hoong-Kun Fun'
'Suchada Chantrapromma'
'Yan Zhang'
'Jian-Hua Xu'
_publ_section_title
;
11-Methyl-12a-phenyl-9a,11,12,12a-
tetrahydrophenanthro[9',10:5,6][1,4]dioxino[2,3-d]thiazole
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              o543
_journal_page_last               o544
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C24 H17 N O2 S'
_chemical_formula_moiety         'C24 H17 N O2 S'
_chemical_formula_sum            'C24 H17 N O2 S'
_chemical_formula_weight         383.45
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.79990(10)
_cell_length_b                   9.28510(10)
_cell_length_c                   18.7949(3)
_cell_measurement_temperature    213(2)
_cell_volume                     1884.72(4)
_diffrn_ambient_temperature      213(2)
_exptl_crystal_density_diffrn    1.351
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               2012916
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'
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 0.37224(9) 0.59958(10) 0.00909(5) 0.0343(3) Uani d . 1 . . S
O1 0.4913(2) 0.8164(2) 0.17363(13) 0.0248(5) Uani d . 1 . . O
O2 0.3769(2) 0.5527(3) 0.14726(14) 0.0318(6) Uani d . 1 . . O
N1 0.5567(2) 0.7521(3) 0.05771(16) 0.0251(6) Uani d . 1 . . N
C1 0.5283(3) 0.6917(4) 0.20767(17) 0.0220(7) Uani d . 1 . . C
C2 0.6277(3) 0.7046(4) 0.25853(17) 0.0229(7) Uani d . 1 . . C
C3 0.6890(3) 0.8373(4) 0.26976(18) 0.0279(7) Uani d . 1 . . C
H3 0.6668 0.9176 0.2431 0.033 Uiso calc R 1 . . H
C4 0.7790(4) 0.8478(5) 0.3187(2) 0.0352(9) Uani d . 1 . . C
H4 0.8160 0.9364 0.3276 0.042 Uiso calc R 1 . . H
C5 0.8170(4) 0.7265(5) 0.3561(2) 0.0415(10) Uani d . 1 . . C
H5 0.8803 0.7350 0.3894 0.050 Uiso calc R 1 . . H
C6 0.7637(4) 0.5959(4) 0.3451(2) 0.0339(8) Uani d . 1 . . C
H6 0.7918 0.5161 0.3703 0.041 Uiso calc R 1 . . H
C7 0.6668(3) 0.5803(4) 0.29613(18) 0.0271(7) Uani d . 1 . . C
C8 0.6022(4) 0.4443(4) 0.28271(18) 0.0292(8) Uani d . 1 . . C
C9 0.6367(4) 0.3156(4) 0.3191(2) 0.0395(10) Uani d . 1 . . C
H9 0.7026 0.3158 0.3510 0.047 Uiso calc R 1 . . H
C10 0.5694(5) 0.1884(4) 0.3062(2) 0.0431(11) Uani d . 1 . . C
H10 0.5868 0.1064 0.3328 0.052 Uiso calc R 1 . . H
C11 0.4802(4) 0.1827(4) 0.2559(2) 0.0414(10) Uani d . 1 . . C
H11 0.4401 0.0961 0.2466 0.050 Uiso calc R 1 . . H
C12 0.4486(4) 0.3048(4) 0.2186(2) 0.0347(9) Uani d . 1 . . C
H12 0.3870 0.2998 0.1840 0.042 Uiso calc R 1 . . H
C13 0.5075(3) 0.4359(4) 0.23166(17) 0.0251(7) Uani d . 1 . . C
C14 0.4737(3) 0.5649(4) 0.19417(18) 0.0236(7) Uani d . 1 . . C
C15 0.3544(3) 0.6689(4) 0.09831(18) 0.0243(7) Uani d . 1 . . C
H15 0.2710 0.7080 0.1051 0.029 Uiso calc R 1 . . H
C16 0.4528(3) 0.7915(4) 0.10186(18) 0.0229(7) Uani d . 1 . . C
C17 0.5272(3) 0.6637(4) 0.0092(2) 0.0284(7) Uani d . 1 . . C
C18 0.3964(3) 0.9342(4) 0.07739(18) 0.0245(7) Uani d . 1 . . C
C19 0.2938(3) 0.9918(4) 0.1142(2) 0.0284(7) Uani d . 1 . . C
H19 0.2604 0.9418 0.1525 0.034 Uiso calc R 1 . . H
C20 0.2429(4) 1.1205(4) 0.0939(2) 0.0317(8) Uani d . 1 . . C
H20 0.1774 1.1583 0.1200 0.038 Uiso calc R 1 . . H
C21 0.2860(4) 1.1947(4) 0.0363(2) 0.0383(9) Uani d . 1 . . C
H21 0.2485 1.2801 0.0220 0.046 Uiso calc R 1 . . H
C22 0.3878(5) 1.1394(5) -0.0009(3) 0.0510(12) Uani d . 1 . . C
H22 0.4199 1.1907 -0.0392 0.061 Uiso calc R 1 . . H
C23 0.4418(4) 1.0094(4) 0.0184(2) 0.0387(9) Uani d . 1 . . C
H23 0.5078 0.9726 -0.0077 0.046 Uiso calc R 1 . . H
C24 0.6128(4) 0.6123(5) -0.0483(2) 0.0426(10) Uani d . 1 . . C
H24A 0.6145 0.5090 -0.0485 0.064 Uiso calc R 1 . . H
H24B 0.6947 0.6485 -0.0395 0.064 Uiso calc R 1 . . H
H24C 0.5840 0.6466 -0.0935 0.064 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 0.0403(5) 0.0370(5) 0.0257(4) -0.0108(4) -0.0081(4) -0.0035(4)
O1 0.0260(12) 0.0252(12) 0.0230(11) 0.0004(9) -0.0058(10) -0.0015(10)
O2 0.0382(15) 0.0264(13) 0.0307(13) -0.0098(11) -0.0134(11) 0.0079(11)
N1 0.0168(12) 0.0337(16) 0.0249(14) 0.0026(12) -0.0023(11) -0.0018(12)
C1 0.0217(16) 0.0246(17) 0.0198(16) 0.0021(13) -0.0018(12) -0.0001(13)
C2 0.0236(16) 0.0287(17) 0.0163(15) 0.0020(13) 0.0010(13) -0.0042(13)
C3 0.0280(18) 0.0366(18) 0.0191(16) -0.0023(15) 0.0009(13) -0.0065(14)
C4 0.0270(18) 0.050(2) 0.0282(18) -0.0100(17) -0.0049(15) -0.0067(17)
C5 0.037(2) 0.062(3) 0.0250(19) 0.002(2) -0.0090(17) -0.0078(19)
C6 0.0242(18) 0.053(2) 0.0247(17) 0.0064(16) -0.0036(14) -0.0005(18)
C7 0.0325(19) 0.0349(18) 0.0139(14) 0.0069(14) 0.0018(13) -0.0026(14)
C8 0.038(2) 0.0299(18) 0.0198(16) 0.0104(15) 0.0007(14) -0.0008(14)
C9 0.065(3) 0.032(2) 0.0216(18) 0.0196(19) -0.0002(18) 0.0001(15)
C10 0.067(3) 0.029(2) 0.034(2) 0.0146(19) 0.008(2) 0.0032(17)
C11 0.056(3) 0.026(2) 0.042(2) -0.0007(17) 0.005(2) 0.0028(17)
C12 0.042(2) 0.029(2) 0.0322(19) -0.0009(16) -0.0010(17) 0.0005(15)
C13 0.0268(18) 0.0288(18) 0.0199(16) 0.0028(13) 0.0018(13) -0.0001(13)
C14 0.0190(15) 0.0297(17) 0.0220(16) 0.0002(13) -0.0010(12) 0.0007(13)
C15 0.0285(17) 0.0218(16) 0.0226(17) -0.0013(13) -0.0043(13) 0.0028(14)
C16 0.0193(15) 0.0276(17) 0.0216(16) -0.0040(12) -0.0024(13) 0.0006(13)
C17 0.0259(17) 0.0327(17) 0.0265(16) 0.0064(13) -0.0017(15) 0.0006(16)
C18 0.0250(16) 0.0267(18) 0.0218(16) -0.0057(14) -0.0059(13) 0.0024(13)
C19 0.0264(18) 0.0298(18) 0.0289(17) -0.0022(14) 0.0025(14) 0.0039(15)
C20 0.0260(18) 0.0305(19) 0.038(2) 0.0038(14) 0.0016(15) -0.0009(16)
C21 0.033(2) 0.032(2) 0.050(2) -0.0010(16) -0.0040(18) 0.0111(17)
C22 0.057(3) 0.044(2) 0.052(3) -0.001(2) 0.007(2) 0.025(2)
C23 0.032(2) 0.041(2) 0.043(2) 0.0022(15) 0.0158(18) 0.0143(19)
C24 0.049(3) 0.051(3) 0.027(2) 0.0151(19) 0.0012(18) -0.0023(18)
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 C17 . 1.776(3) yes
S1 C15 . 1.806(4) yes
O1 C1 . 1.382(4) yes
O1 C16 . 1.430(4) yes
O2 C14 . 1.373(4) yes
O2 C15 . 1.438(4) yes
N1 C17 . 1.268(5) yes
N1 C16 . 1.443(4) yes
C1 C14 . 1.341(5) ?
C1 C2 . 1.442(4) ?
C2 C3 . 1.414(5) ?
C2 C7 . 1.417(5) ?
C3 C4 . 1.342(5) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.390(6) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.358(6) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.402(5) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.465(5) ?
C8 C13 . 1.404(5) ?
C8 C9 . 1.427(5) ?
C9 C10 . 1.408(7) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.350(6) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.377(6) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.395(5) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.437(5) ?
C15 C16 . 1.559(5) ?
C15 H15 . 0.9800 ?
C16 C18 . 1.529(5) ?
C17 C24 . 1.500(6) ?
C18 C23 . 1.399(5) ?
C18 C19 . 1.411(5) ?
C19 C20 . 1.370(5) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.365(6) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.401(6) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.389(6) ?
C22 H22 . 0.9300 ?
C23 H23 . 0.9300 ?
C24 H24A . 0.9600 ?
C24 H24B . 0.9600 ?
C24 H24C . 0.9600 ?