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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2005597.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_2005597
_journal_name_full  'Acta Crystallographica'
_journal_year      1996
_publ_section_title 	
;
A Potential Antiprotozoal Drug Containing Acridine and Thiadiazole
Moieties
;
_chemical_formula_sum 	'C22 H23 Cl N4 O S3'
_chemical_formula_weight 	491.07
_symmetry_cell_setting 	orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'
 '-x, -y, -z'
 'x-1/2, y, -z-1/2'
 'x, -y-1/2, z-1/2'
 '-x-1/2, y-1/2, z'
_symmetry_space_group_name_H-M 	'P b c a'
_cell_length_a 	20.977(4)
_cell_length_b 	8.943(2)
_cell_length_c 	25.504(5)
_cell_angle_alpha 	90.00
_cell_angle_beta 	90.00
_cell_angle_gamma 	90.00
_cell_volume 	4784.5(17)
_cell_formula_units_Z 	8
_exptl_crystal_density_diffrn 	1.363
_cell_measurement_temperature 	293(2)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 Cl 1 0.97028(7) -0.1512(2) 0.68150(6) 0.1233(5)
 C1' 1 0.8759(2) 0.0128(5) 0.5599(2) 0.091(2)
 H1' 1 0.8351(2) 0.0041(5) 0.5459(2) 0.136
 C2' 1 0.8907(2) -0.0642(5) 0.6034(2) 0.094(2)
 H2' 1 0.8607(2) -0.1248(5) 0.6198(2) 0.142
 C3' 1 0.9530(2) -0.0497(6) 0.6251(2) 0.092(2)
 C4' 1 0.9976(2) 0.0346(5) 0.6017(2) 0.091(2)
 H4' 1 1.0382(2) 0.0413(5) 0.6161(2) 0.137
 C5' 1 1.0632(2) 0.3737(5) 0.4695(2) 0.092(2)
 H5' 1 1.1037(2) 0.3759(5) 0.4843(2) 0.138
 C6' 1 1.0517(2) 0.4577(5) 0.4274(2) 0.095(2)
 H6' 1 1.0837(2) 0.5178(5) 0.4135(2) 0.143
 C7' 1 0.9910(2) 0.4580(5) 0.4040(2) 0.091(2)
 O1 1 0.9865(2) 0.5528(4) 0.36204(14) 0.1080(12)
 C7a 1 0.9254(3) 0.5750(8) 0.3391(3) 0.145(3)
 H7a1 1 0.9294(3) 0.6435(8) 0.3103(3) 0.218
 H7a2 1 0.8973(3) 0.6165(8) 0.3650(3) 0.218
 H7a3 1 0.9083(3) 0.4819(8) 0.3267(3) 0.218
 C8' 1 0.9423(2) 0.3737(5) 0.4232(2) 0.0834(14)
 H8' 1 0.9025(2) 0.3755(5) 0.4072(2) 0.125
 C9' 1 0.9074(2) 0.1905(5) 0.4903(2) 0.0774(13)
 N10' 1 1.0296(2) 0.2018(4) 0.53430(14) 0.0844(12)
 C11' 1 0.9206(2) 0.1072(5) 0.5350(2) 0.0728(12)
 C12' 1 0.9834(2) 0.1145(5) 0.5561(2) 0.0820(14)
 C13' 1 1.0153(2) 0.2805(5) 0.4920(2) 0.0783(13)
 C14' 1 0.9531(2) 0.2822(5) 0.4673(2) 0.0765(13)
 S1 1 0.72860(5) 0.2083(2) 0.44705(5) 0.0916(4)
 S2 1 0.78856(6) 0.3573(2) 0.54038(6) 0.1047(5)
 S3 1 0.74935(7) 0.0242(2) 0.35006(5) 0.1139(5)
 C2a 1 0.7929(2) 0.2521(5) 0.4875(2) 0.0781(13)
 N3a 1 0.8448(2) 0.1852(4) 0.46733(14) 0.0792(11)
 N4a 1 0.8384(2) 0.1048(4) 0.42083(14) 0.0845(11)
 C5a 1 0.7800(2) 0.1090(5) 0.4059(2) 0.0850(14)
 C1 1 0.8180(2) -0.0768(7) 0.3272(2) 0.118(2)
 H11 1 0.8431(2) -0.1074(7) 0.3573(2) 0.177
 H12 1 0.8034(2) -0.1670(7) 0.3098(2) 0.177
 C2 1 0.8594(3) 0.0019(9) 0.2918(3) 0.166(3)
 H21 1 0.8944(3) -0.0628(9) 0.2817(3) 0.248
 H22 1 0.8772(3) 0.0878(9) 0.3098(3) 0.248
 N3 1 0.8246(3) 0.0521(9) 0.2435(2) 0.184(2)
 C4b 1 0.8194(5) -0.0535(11) 0.2075(3) 0.234(4)
 H4b1 1 0.8203(5) -0.1538(11) 0.2220(3) 0.351
 H4b2 1 0.8568(5) -0.0474(11) 0.1852(3) 0.351
 C5b 1 0.7762(4) -0.0419(11) 0.1657(3) 0.238(4)
 H5b1 1 0.7780(4) -0.1151(11) 0.1382(3) 0.357
 H5b2 1 0.7414(4) -0.0647(11) 0.1888(3) 0.357
 H5b3 1 0.7700(4) 0.0555(11) 0.1507(3) 0.357
 C4c 1 0.8752(4) 0.1484(12) 0.2161(4) 0.223(3)
 H4c1 1 0.9131(4) 0.0982(12) 0.2288(4) 0.335
 H4c2 1 0.8712(4) 0.1168(12) 0.1798(4) 0.335
 C5c 1 0.8818(6) 0.2841(11) 0.2343(6) 0.385(7)
 H5c1 1 0.9127(6) 0.3454(11) 0.2167(6) 0.578
 H5c2 1 0.8411(6) 0.3328(11) 0.2335(6) 0.578
 H5c3 1 0.8947(6) 0.2690(11) 0.2700(6) 0.578