#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/08/7050866.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_7050866
_journal_name_full               'New Journal of Chemistry'
_journal_year                    2002
_chemical_formula_sum            'C26 H15 N3 S'
_chemical_formula_weight         401.47
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8440(3)
_cell_length_b                   15.5250(3)
_cell_length_c                   13.2510(6)
_cell_measurement_temperature    293(2)
_cell_volume                     2025.1(1)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.317
_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               7050866
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.07078(6) 0.7500 0.69141(4) 0.0509(2) Uani 1 2 d S . .
N1 N 0.30544(11) 0.60638(8) 0.87296(8) 0.0407(3) Uani 1 1 d . . .
C2 C 0.23190(13) 0.66902(9) 0.83448(10) 0.0370(3) Uani 1 1 d . . .
C3 C 0.16789(13) 0.66414(10) 0.73841(11) 0.0413(4) Uani 1 1 d . . .
C4 C 0.18227(15) 0.59061(11) 0.68362(11) 0.0492(4) Uani 1 1 d . . .
H4 H 0.1413 0.5861 0.6206 0.059 Uiso 1 1 calc R . .
C5 C 0.25872(15) 0.52143(10) 0.72182(12) 0.0488(4) Uani 1 1 d . . .
C6 C 0.2790(2) 0.44366(12) 0.66923(15) 0.0672(5) Uani 1 1 d . . .
H6 H 0.2390 0.4358 0.6063 0.081 Uiso 1 1 calc R . .
C7 C 0.3564(2) 0.38006(13) 0.70972(16) 0.0746(6) Uani 1 1 d . . .
H7 H 0.3700 0.3293 0.6739 0.090 Uiso 1 1 calc R . .
C8 C 0.41630(18) 0.39018(12) 0.80513(14) 0.0629(5) Uani 1 1 d . . .
H8 H 0.4687 0.3460 0.8323 0.076 Uiso 1 1 calc R . .
C9 C 0.39790(16) 0.46430(11) 0.85794(13) 0.0518(4) Uani 1 1 d . . .
H9 H 0.4375 0.4703 0.9213 0.062 Uiso 1 1 calc R . .
C10 C 0.31978(14) 0.53218(10) 0.81803(11) 0.0427(4) Uani 1 1 d . . .
C21 C 0.21069(19) 0.7500 0.89834(15) 0.0379(5) Uani 1 2 d S . .
C23 C 0.0650(2) 0.7500 0.94418(15) 0.0460(5) Uani 1 2 d S . .
N2 N 0.3747(2) 0.7500 1.05348(14) 0.0554(5) Uani 1 2 d S . .
C22 C 0.3064(2) 0.7500 0.98422(15) 0.0395(5) Uani 1 2 d S . .
C24 C 0.00205(18) 0.67370(14) 0.96831(14) 0.0716(6) Uani 1 1 d . . .
H24 H 0.0438 0.6216 0.9527 0.086 Uiso 1 1 calc R . .
C25 C -0.1235(2) 0.67411(17) 1.01580(17) 0.0929(8) Uani 1 1 d . . .
H25 H -0.1661 0.6223 1.0312 0.111 Uiso 1 1 calc R . .
C26 C -0.1846(3) 0.7500 1.0400(2) 0.0935(11) Uani 1 2 d S . .
H26 H -0.2680 0.7500 1.0730 0.112 Uiso 1 2 calc SR . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C3 1.7546(15) 8_575 ?
S1 C3 1.7546(15) . ?
N1 C2 1.3153(17) . ?
N1 C10 1.3699(19) . ?
C2 C3 1.4225(19) . ?
C2 C21 1.5297(18) . ?
C3 C4 1.360(2) . ?
C4 C5 1.406(2) . ?
C5 C6 1.408(2) . ?
C5 C10 1.419(2) . ?
