#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000622.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_2000622
_journal_name_full  'Acta Cryst.'
_journal_year  1992
_journal_volume  C48
_journal_page_first  1677
_journal_page_last  1679
loop_
_publ_author_name
 'Muir, J.A.'
 'Cox, O.'
 'Bernard, L.A.'
 'Muir, M.M.'
_chemical_formula_sum  'C17 H11 Cl1 N2 O4 S1'
_chemical_formula_weight  374.81
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  ?
_cell_length_a  9.762(4)
_cell_length_b  10.689(5)
_cell_length_c  8.387(3)
_cell_angle_alpha  96.97(4)
_cell_angle_beta  102.26(3)
_cell_angle_gamma  76.74(4)
_cell_volume  830.0(10)
_cell_formula_units_Z  2
_exptl_crystal_density_diffrn  1.50
_exptl_crystal_density_meas  ?
_exptl_crystal_F_000  384
_exptl_absorpt_coefficient_mu  0.372
_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
 S1 .16563(7) .44966(6) .89707(8)
 Cl1 .19749(8) 1.03661(8) .75700(10)
 O1 -.0628(2) .6719(2) .7878(2)
 O2 .0108(2) .6539(2) .5487(2)
 O3 -.5051(3) 1.1484(3) .6192(4)
 O4 -.4589(3) 1.0034(3) .7877(4)
 N1 .2766(2) .6346(2) 1.0657(3)
 N2 -.4220(3) 1.0697(3) .7041(4)
 C1 .1706(2) .6117(2) .9531(3)
 C2 .3233(2) .4078(2) 1.0372(3)
 C3 .4027(3) .2866(3) 1.0758(3)
 C4 .5247(3) .2793(3) 1.1951(4)
 C5 .5669(3) .3901(3) 1.2743(4)
 C6 .4892(3) .5104(3) 1.2374(3)
 C7 .3652(3) .5205(2) 1.1163(3)
 C8 .0618(2) .7126(2) .8701(3)
 C9 .0770(3) .8330(3) .8728(3)
 C10 -.0272(3) .9404(2) .7948(3)
 C11 .0167(3) 1.0391(3) .7371(3)
 C12 -.0794(3) 1.1407(3) .6626(4)
 C13 -.2238(3) 1.1496(3) .6466(4)
 C14 -.2683(3) 1.0558(3) .7085(3)
 C15 -.1746(3) .9526(3) .7809(3)
 C16 -.0803(3) .6493(2) .6209(3)
 C17 -.2230(3) .6182(3) .5535(4)
 H3 .373 .211 1.022
 H4 .581 .197 1.223
 H5 .651 .383 1.357
 H6 .519 .586 1.293
 H9 .166 .852 .931
 H12 -.045 1.205 .622
 H13 -.292 1.218 .594
 H15 -.210 .890 .821
 H17 -.235 .603 .438
 H18 -.230 .544 .600
 H19 -.296 .689 .580