#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010402.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_2010402
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1995
_journal_volume 51
_journal_page_first  72
_journal_page_last  75
loop_
_publ_author_name
  'Benali-Cherif, N.'
  'Pierrot, M.'
  'Baudrion, C.'
  'Aune, J.P.'
_chemical_formula_moiety  'C16 H20 Cl2 Cu1 N4 O10 S6'
_chemical_formula_sum  'C16 H20 Cl2 Cu1 N4 O10 S6'
_chemical_formula_weight  755.19
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_cell_length_a  19.249(2)
_cell_length_b  10.073(2)
_cell_length_c  14.7010(10)
_cell_angle_alpha  90.
_cell_angle_beta  97.93(2)
_cell_angle_gamma  90.
_cell_volume  2838.5(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.767
_refine_ls_R_factor_obs  0.076
_refine_ls_wR_factor_obs  0.077
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  Cu .5000 -.00520(10)
  .2500
  S/C1 .6158(2) .1616(3) .0403(2)
  S/C1' .5532(2) -.3209(3) .0528(2)
  N .5452(3) .1232(6) .1717(4)
  N' .5286(3) -.1359(6) .1580(4)
  C4 .5632(4) .2550(8) .1764(5)
  C4' .5622(4) -.0779(8) .0924(5)
  S/C2 .6025(2) .3070(5) .1012(3)
  S/C2' .5869(2) -.1697(4) .0186(3)
  C2 .5715(4) .0648(8) .1012(5)
  C2' .5207(5) -.2659(8) .1417(6)
  S1 .32230(10)
  .0095(2) .1969(2)
  O5 .3877(3) .0006(6) .1515(4)
  C6 .2888(5) -.15470(10)
  .1961(9)
  C7 .2548(5) .0815(7) .1155(8)
  Cl .35810(10)
  .5072(2) .6366(5)
  O1 .3705(8) .4673(8) .7241(6)
  O2 .3541(6) .4145(8) .5711(6)
  O3 .3489(7) .63670(10)
  .6135(7)
  O4 .2829(8) .5236(8) .63667(7)
  H2' .4947 -.3245 .1817
  H4 .5530 .3127 .2297
  H6 .2438 -.1559 .2265
  H7 .2109 .0863 .1401
  H66 .2768 -.1889 .1330
  H77 .2708 .1673 .0943
  H666 .3232 -.2156 .2324
  H777 .2482 .0178 .0590
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
  Cu N 2.012(7) yes
  Cu N' 2.023(7) yes
  Cu O5 2.435(5) yes
  N C2 1.350(10)
  yes
  N' C2' 1.340(10)
  yes
  N C4 1.370(10)
  yes
  C2 C4' 1.450(10)
  yes
  S1 O5 1.497(6) yes
  S1 C6 1.780(10)
  yes
  S1 C7 1.800(10)
  yes
  N' C4' 1.370(10)
  yes
  S/C1 C2 1.649(9) no
  S/C1 S/C2 1.748(6) no
  C4 S/C2 1.520(10)
  no
  S/C1' C2' 1.630(10)
  no
  S/C1' S/C2' 1.762(6) no
  C4' S/C2' 1.560(10)
  no