#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/40/2004093.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_2004093
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year        1995
_journal_page_first     2395
_journal_page_last     2397
_publ_section_title
;
1-Amino-2-nitro-4,5-bis(p-toluenesulfonamido)benzene
;
_chemical_formula_moiety     'C20 H20 N4 O6 S2'
_chemical_formula_sum     'C20 H20 N4 O6 S2'
_chemical_formula_weight     476.522
_symmetry_cell_setting    'triclinic'
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'-x,-y,-z'
_symmetry_space_group_name_H-M     'P -1'
_cell_length_a     7.6430(10)
_cell_length_b     11.578(2)
_cell_length_c     13.117(2)
_cell_angle_alpha     69.69(5)
_cell_angle_beta     80.57(6)
_cell_angle_gamma     86.87(5)
_cell_volume     1074.0(10)
_cell_formula_units_Z     2
_exptl_crystal_density_diffrn     1.474
_cell_measurement_temperature     297
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C(1)  .3099(3)  .2478(2)  .2889(2)  .0315
C(2)  .4883(3)  .2869(2)  .2747(2)  .0299
C(3)  .5781(4)  .2485(2)  .3627(2)  .0368
C(4)  .4983(4)  .1729(2)  .4657(2)  .0411
C(5)  .3198(4)  .1365(3)  .4833(2)  .0428
C(6)  .2301(4)  .1769(3)  .3917(2)  .0409
N(7)  .6057(4)  .1333(2)  .5524(2)  .0563
O(71)  .7660(4)  .1553(3)  .5291(2)  .0713
O(72)  .5338(4)  .0765(3)  .6468(2)  .0765
N(8)  .2306(5)  .0668(3)  .5809(2)  .0620
N(10)  .2227(3)  .2882(2)  .1966(2)  .0345
S(1)  .05747(8)  .22257(6)  .17130(6)  .0346
O(11)  -.0271(2)  .3191(2)  .0942(2)  .0434
O(12)  -.0440(2)  .1546(2)  .2746(2)  .0477
C(11)  .1460(3)  .1182(2)  .1071(2)  .0338
C(12)  .1639(4)  .1512(3)  -.0053(3)  .0457
C(13)  .2307(4)  .0672(3)  -.0549(3)  .0521
C(14)  .2794(4)  -.0494(3)  .0057(3)  .0450
C(15)  .2605(4)  -.0799(3)  .1181(3)  .0547
C(16)  .1949(4)  .0016(3)  .1696(3)  .0509
C(17)  .3501(5) -0.1394(4)  -.0489(4)  .0642
N(20)  .5704(3)  .3649(2)  .1691(2)  .0306
S(2)  .56435(8)  .51396(6)  .14181(6)  .0350
O(21)  .6551(3)  .5658(2)  .0322(2)  .0468
O(22)  .3840(2)  .5447(2)  .1701(2)  .0504
C(21)  .6893(3)  .5487(2)  .2288(2)  .0358
C(22)  .8728(4)  .5439(3)  .2064(2)  .0418
C(23)  .9711(4)  .5774(3)  .2706(3)  .0511
C(24)  .8935(5)  .6154(3)  .3552(3)  .0571
C(25)  .7108(5)  .6163(4)  .3779(3)  .0661
C(26)  .6081(4)  .5835(3)  .3145(3)  .0567
C(27) 1.0065(8)  .6575(5)  .4197(5)  .0819
H(3)  .697(4)  .275(3)  .352(3)  .0700
H(6)  .116(4)  .156(3)  .402(3)  .0700
H(10)  .276(4)  .338(3)  .136(3)  .0700
H(12)  .129(4)  .227(3)  -.042(3)  .0700
H(13)  .237(4)  .088(3) -0.128(3)  .0700
H(15)  .290(4) -0.158(3)  .158(3)  .0700
H(16)  .179(4)  -.017(3)  .246(3)  .0700
H(20)  .660(4)  .342(3)  .142(3)  .0700
H(22)  .926(4)  .520(3)  .148(3)  .0700
H(23) 1.084(5)  .575(3)  .258(3)  .0700
H(25)  .652(4)  .645(3)  .433(3)  .0700
H(26)  .486(5)  .588(3)  .325(3)  .0700
H(81)  .129(5)  .044(3)  .580(3)  .0700
H(82)  .282(5)  .045(3)  .635(3)  .0700
H(171)  .282(5) -0.210(3)  -.023(3)  .0700
H(172)  .447(5) -0.167(3)  -.033(3)  .0700
H(173)  .330(5) -0.117(3) -0.118(3)  .0700
H(271) 1.100(5)  .607(3)  .434(3)  .0700
H(272)  .942(5)  .644(3)  .495(3)  .0700
H(273) 1.010(5)  .744(3)  .392(3)  .0700
_cod_database_code 2004093