#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010190.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_2010190
_journal_name_full  'Acta Crystallographica'
_journal_year  1994
_journal_volume  C50
_journal_page_first  1821
_journal_page_last  1823
_publ_section_title
;
anti,anti-N-(2,6-Dimethyl-1,3,5-trithian-1-ylidene)-4-methylbenzenesulfonamide
;
loop_
_publ_author_name
  'Errington, William'
  'Sparey, Tim J.'
  'Taylor, Paul C.'
_chemical_formula_sum  'C12 H17 N O2 S4'
_chemical_formula_weight  335.51
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  7.486(6)
_cell_length_b  8.965(6)
_cell_length_c  11.323(8)
_cell_angle_alpha  98.91(5)
_cell_angle_beta  92.71(6)
_cell_angle_gamma  98.82(6)
_cell_volume  739.9(9)
_cell_formula_units_Z  2
_cell_measurement_temperature  220(2)
_exptl_crystal_density_diffrn  1.506
_diffrn_ambient_temperature  220(2)
_refine_ls_R_factor_obs  0.0382
_refine_ls_wR_factor_obs  0.1076
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  S1 0.02914(8) 0.23127(7) 0.44695(5) 0.0225(2) Uani d . 1 . S
  S2 0.09021(9) 0.18226(7) 0.69943(6) 0.0295(2) Uani d . 1 . S
  S3 -0.28043(9) 0.09508(7) 0.56689(6) 0.0294(2) Uani d . 1 . S
  S4 0.16447(9) 0.33092(7) 0.24818(6) 0.0271(2) Uani d . 1 . S
  N1 0.0817(3) 0.3743(2) 0.3752(2) 0.0263(5) Uani d . 1 . N
  O1 0.2771(3) 0.4683(2) 0.2293(2) 0.0397(5) Uani d . 1 . O
  O2 0.2422(3) 0.1927(2) 0.2391(2) 0.0364(5) Uani d . 1 . O
  C1 0.1361(3) 0.3150(3) 0.5965(2) 0.0247(5) Uani d . 1 . C
  H1 0.0884(3) 0.4085(3) 0.6255(2) 0.030 Uiso d R 1 . H
  C2 -0.1496(4) 0.1727(3) 0.7060(2) 0.0299(6) Uani d . 1 . C
  H2A -0.1886(4) 0.1092(3) 0.7645(2) 0.036 Uiso d R 1 . H
  H2B -0.1753(4) 0.2743(3) 0.7335(2) 0.036 Uiso d R 1 . H
  C3 -0.2067(3) 0.2397(3) 0.4783(2) 0.0265(6) Uani d . 1 . C
  H3 -0.2169(3) 0.3411(3) 0.5210(2) 0.032 Uiso d R 1 . H
  C4 0.3382(4) 0.3524(3) 0.5906(3) 0.0366(7) Uani d . 1 . C
  H4A 0.3882(4) 0.4282(3) 0.6581(3) 0.055 Uiso d R 1 . H
  H4B 0.3653(4) 0.3906(3) 0.5181(3) 0.055 Uiso d R 1 . H
  H4C 0.3899(4) 0.2615(3) 0.5928(3) 0.055 Uiso d R 1 . H
  C5 -0.3217(4) 0.2075(4) 0.3606(3) 0.0389(7) Uani d . 1 . C
  H5A -0.4412(4) 0.2272(4) 0.3763(3) 0.058 Uiso d R 1 . H
  H5B -0.3278(4) 0.1025(4) 0.3252(3) 0.058 Uiso d R 1 . H
  H5C -0.2710(4) 0.2719(4) 0.3067(3) 0.058 Uiso d R 1 . H
  C6 -0.0223(3) 0.2971(3) 0.1406(2) 0.0262(6) Uani d D 1 . C
  C7 -0.0950(4) 0.1494(3) 0.0875(2) 0.0319(6) Uani d D 1 . C
  H7 -0.0447(4) 0.0676(3) 0.1076(2) 0.038 Uiso d R 1 . H
  C8 -0.2483(4) 0.1257(3) 0.0096(2) 0.0355(7) Uani d D 1 . C
  H8 -0.2914(4) 0.0271(3) -0.0298(2) 0.043 Uiso d R 1 . H
  C9 -0.3314(4) 0.2458(3) -0.0157(2) 0.0325(6) Uani d D 1 . C
  C10 -0.2544(4) 0.3927(3) 0.0380(3) 0.0366(7) Uani d D 1 . C
  H10 -0.3051(4) 0.4753(3) 0.0199(3) 0.044 Uiso d R 1 . H
  C11 -0.1009(4) 0.4186(3) 0.1149(2) 0.0327(6) Uani d D 1 . C
  H11 -0.0513(4) 0.5181(3) 0.1490(2) 0.039 Uiso d R 1 . H
  C12 -0.4990(4) 0.2206(4) -0.0983(3) 0.0492(8) Uani d D 1 . C
  H12A -0.6051(4) 0.2155(4) -0.0542(3) 0.074 Uiso d R 1 . H
  H12B -0.5033(4) 0.1263(4) -0.1521(3) 0.074 Uiso d R 1 . H
  H12C -0.4947(4) 0.3030(4) -0.1432(3) 0.074 Uiso d 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 0.0250(3) 0.0183(3) 0.0239(3) 0.0031(2) -0.0030(2) 0.0041(2)
  S2 0.0328(4) 0.0291(4) 0.0273(4) 0.0040(3) -0.0056(3) 0.0104(3)
  S3 0.0271(4) 0.0263(4) 0.0336(4) -0.0002(3) -0.0017(3) 0.0071(3)
  S4 0.0274(4) 0.0284(4) 0.0257(3) 0.0033(3) -0.0014(3) 0.0075(3)
  N1 0.0363(13) 0.0187(11) 0.0242(11) 0.0034(9) -0.0011(9) 0.0066(9)
  O1 0.0360(11) 0.0429(12) 0.0381(11) -0.0075(9) -0.0035(9) 0.0155(9)
  O2 0.0355(11) 0.0400(11) 0.0366(11) 0.0162(9) 0.0006(8) 0.0061(9)
  C1 0.0280(13) 0.0216(12) 0.0232(12) 0.0024(10) -0.0052(10) 0.0032(10)
  C2 0.0337(15) 0.0299(14) 0.0261(13) 0.0036(11) 0.0026(11) 0.0065(11)
  C3 0.0236(13) 0.0261(13) 0.0299(14) 0.0044(10) 0.0009(10) 0.0048(10)
  C4 0.0278(15) 0.041(2) 0.040(2) 0.0002(12) -0.0061(12) 0.0123(13)
  C5 0.031(2) 0.047(2) 0.038(2) 0.0048(13) -0.0050(12) 0.0103(13)
  C6 0.0301(14) 0.0274(13) 0.0206(12) 0.0023(11) -0.0007(10) 0.0057(10)
  C7 0.042(2) 0.0245(14) 0.0297(14) 0.0071(12) -0.0015(12) 0.0060(11)
  C8 0.041(2) 0.0317(15) 0.0296(14) -0.0027(12) -0.0033(12) 0.0027(12)
  C9 0.0313(14) 0.040(2) 0.0257(13) 0.0018(12) -0.0022(11) 0.0091(11)
  C10 0.043(2) 0.034(2) 0.035(2) 0.0105(13) -0.0050(13) 0.0115(12)
  C11 0.042(2) 0.0247(13) 0.0301(14) 0.0025(12) -0.0047(12) 0.0049(11)
  C12 0.041(2) 0.057(2) 0.048(2) -0.0021(15) -0.0126(14) 0.019(2)
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 N1 . 1.630(2) y
  S1 C3 . 1.828(3) y
  S1 C1 . 1.835(3) y
  S2 C2 . 1.790(3) y
  S2 C1 . 1.798(3) y
  S3 C3 . 1.797(3) y
  S3 C2 . 1.797(3) y
  S4 O1 . 1.433(2) y
  S4 O2 . 1.439(2) ?
  S4 N1 . 1.609(2) y
  S4 C6 . 1.768(3) ?
  C1 C4 . 1.506(4) ?
  C3 C5 . 1.515(4) ?
  C6 C11 . 1.376(4) ?
  C6 C7 . 1.383(4) ?
  C7 C8 . 1.383(4) ?
  C8 C9 . 1.383(4) ?
  C9 C10 . 1.386(4) ?
  C9 C12 . 1.496(4) ?
  C10 C11 . 1.377(4) ?