#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000684.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_2000684
_journal_name_full  'Acta Cryst.'
_journal_year  1992
_journal_volume  C48
_journal_page_first  1459
_journal_page_last  1462
loop_
_publ_author_name
 'Noreland, J.'
 'Olovsson, G.'
 'Olovsson, I.'
_chemical_formula_moiety  '3(C14 H16 O2 S2),2(Cl1 O4)'
_chemical_formula_sum  'C42 H48 Cl2 O14 S6'
_chemical_formula_weight  1040.13
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_space_group_name_Hall  ?
_cell_length_a  22.040(5)
_cell_length_b  10.295(4)
_cell_length_c  11.827(3)
_cell_angle_alpha  90.
_cell_angle_beta  120.57(2)
_cell_angle_gamma  90.
_cell_volume  2311.0(10)
_cell_formula_units_Z  2
_exptl_crystal_density_diffrn  1.495
_exptl_crystal_density_meas  ?
_exptl_crystal_F_000  1084
_exptl_absorpt_coefficient_mu  0.463
_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
 C(1) .9147(2) .00000 .3432(4) .032(2)
 C(2) .9367(2) .00000 .2525(4) .031(2)
 C(3) 1.0111(2) .00000 .2982(4) .035(2)
 C(4) 1.0588(2) .00000 .4278(4) .033(2)
 C(5) 1.0367(2) .00000 .5218(4) .031(2)
 C(6) .7938(3) .00000 .0672(5) .050(3)
 C(7) 1.0974(3) .00000 .2354(7) .081(6)
 S(1) .87966(6) .00000 .08381(10) .0415(7)
 O(1) 1.0255(2) .00000 .1981(3) .049(2)
 C(21) .9897(2) .3280(4) .3346(3) .0377(16)
 C(22) .9169(2) .3290(3) .2550(3) .0395(16)
 C(23) .8741(2) .3274(3) .3140(3) .0412(16)
 C(24) .9036(2) .3282(3) .4465(3) .0400(17)
 C(25) .9782(2) .3277(3) .5290(3) .374(15)
 C(26) .9401(2) .3189(6) .0472(4) .056(2)
 C(27) .7570(2) .3107(6) .2766(5) .070(3)
 S(2) .87186(5) .32986(11) .08549(8) .0514(5)
 O(2) .80321(11) .3269(3) .2262(2) .0565(15)
 Cl .67094(8) .00000 .31513(14) .0711(11)
 O(1Cl) .6319(3) -.1132(6) .2962(5) .182(5)
 O(2Cl) .7254(4) .00000 .4412(5) .147(5)
 O(3Cl) .6950(3) .00000 .2246(5) .096(4)
 H(1) .8641 .0000 .3371 .029(11)
 H(2) 1.1144 .0000 .4606 .031(11)
 H(3) .7538 .0000 -.0357 .09(2)
 H(4) .7880 .0856 .1136 .051(10)
 H(5) 1.1019 .0000 .1486 .071(18)
 H(6) 1.1227 .0856 .2930 .099(16)
 H(21) 1.0457 .3277 .3715 .053(10)
 H(22) .8705 .3293 .4893 .059(11)
 H(23) .9172 .3187 -.0582 .066(12)
 H(24) .9694 .2302 .0877 .081(15)
 H(25) .9750 .4011 .0887 .061(12)
 H(26) .7031 .3123 .1965 .069(13)
 H(27) .7653 .3887 .3440 .085(15)
 H(28) .7678 .2189 .3274 .096(18)