#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000822.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_2000822
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1992
_journal_volume 48
_journal_page_first  1043
_journal_page_last  1045
loop_
_publ_author_name
 'Enjalbert, R.'
 'Galy, J.'
 'Gehenot, A.'
 'Rao, R.C.'
 'Maire, G.'
_chemical_formula_moiety  'C14 H15 Cl1 N1 S1,Cl1'
_chemical_formula_sum  'C14 H15 Cl2 N1 S1'
_chemical_formula_weight  300.25
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_cell_length_a  9.734(2)
_cell_length_b  10.873(7)
_cell_length_c  7.256(2)
_cell_angle_alpha  101.47(4)
_cell_angle_beta  106.31(2)
_cell_angle_gamma  81.60(4)
_cell_volume  719.0(10)
_cell_formula_units_Z  2
_exptl_crystal_density_diffrn  1.389
_exptl_crystal_density_meas  1.37
_exptl_crystal_F_000  312
_exptl_absorpt_coefficient_mu  0.57
_diffrn_radiation_type  Mo
_diffrn_radiation_wavelength  0.71073
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 Cl(1) .97480(10)
       .30393(7) .36050(10)
           6.25(2)
 Cl(2) .44620(10)
       .15620(10)
       -.1948(2) 4.09(3)
 S .19272(9) .47471(8) .20700(10)
           4.11(2)
 N .5889(2) .2099(2) .2327(3) 2.45(4)
 C(1) .3450(3) .3700(3) .2523(4) 2.87(6)
 C(2) .4612(3) .4209(2) .2454(4) 2.64(5)
 C(3) .4304(4) .5471(3) .2066(4) 3.42(6)
 C(4) .2895(4) .5872(3) .1813(5) 4.03(7)
 C(5) .3455(3) .2380(3) .2858(5) 3.48(7)
 C(6) .4996(3) .1811(3) .3539(4) 2.79(6)
 C(7) .6063(3) .3486(2) .2708(4) 2.75(6)
 C(8) .7292(3) .1277(3) .2492(4) 3.03(6)
 C(9) .8282(3) .1395(3) .4515(4) 3.03(6)
 C(10) .9418(3) .2151(3) .5142(5) 3.86(7)
 C(11) 1.0336(4) .2206(4) .7009(6) 5.30(10)
 C(12) 1.0099(4) .1509(4) .8265(6) 5.70(10)
 C(13) .8996(4) .0743(4) .7672(5) 4.99(9)
 C(14) .8111(4) .0678(3) .5807(5) 3.76(7)
 HN .5367 .1884 .0973 5.0
 HC(3) .5021 .5979 .1994 5.0
 HC(4) .2478 .6699 .1519 5.0
 H(1)C(5) .2974 .1873 .1654 5.0
 H(2)C(5) .2953 .2397 .3846 5.0
 H(1)C(6) .5390 .2163 .4891 5.0
 H(2)C(6) .5008 .0904 .3409 5.0
 H(1)C(7) .6535 .3672 .1796 5.0
 H(2)C(7) .6638 .3724 .4028 5.0
 H(1)C(8) .7787 .1504 .1637 5.0
 H(2)C(8) .7079 .0405 .2067 5.0
 HC(11) 1.1130 .2726 .7419 5.0
 HC(12) 1.0716 .1560 .9579 5.0
 HC(13) .8842 .0249 .8560 5.0
 HC(14) .7350 .0118 .5388 5.0