#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002032.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_2002032
_journal_name_full 'Acta Crystallographica, Section C'
_journal_year 1993
_journal_volume C49
_journal_page_first 19
_journal_page_last 22
loop_
_publ_author_name
'Gutierrez, J.N.'
'Garcia, E.A.'
'Viossat, B.'
'Dung, N.H.'
'Busnot, A.'
'Hemidy, J.F.'
_chemical_formula_moiety 'C20 H28 Cu2 N6 O8 S2,2(H2 O1)'
_chemical_formula_sum 'C20 H32 Cu2 N6 O10 S2'
_chemical_formula_weight 707.7
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_symmetry_space_group_name_Hall '-C 2yc'
_cell_length_a 22.503(5)
_cell_length_b 7.491(2)
_cell_length_c 17.367(2)
_cell_angle_alpha  90
_cell_angle_beta 110.760(10)
_cell_angle_gamma  90
_cell_volume 2737(2)
_cell_formula_units_Z 4
_exptl_crystal_density_diffrn 1.70
_exptl_crystal_density_meas ?
_exptl_crystal_F_000 1456
_exptl_absorpt_coefficient_mu 1.767
_diffrn_radiation_type Mo
_diffrn_radiation_wavelength 0.1707
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cu(1) .12705(2) .20268(7) .36582(3) .0276
S(1) .02915(5) .4542(2) .31024(7) .0367
O(1) .11480(10)
  .2509(4) .6060(2) .0383
O(62) .15710(10)
   .3263(4) .4712(2) .0318
O(61) .2391(2) .4871(5) .5487(2) .0486
O(82) .12040(10)
   .0827(4) .2640(2) .0348
O(81) .1760(2) .0528(5) .1814(2) .0434
N(4) .17860(10)
  .3834(5) .3311(2) .0249
N(11) .0083(2) -.1422(5) .4232(2) .0343
N(13) .0812(2) .0229(5) .4037(2) .0310
C(2) .0914(2) .6066(7) .3083(3) .0387
C(3) .1387(2) .5223(6) .2757(3) .0316
C(5) .2243(2) .4623(7) .4079(7) .0309
C(6) .2062(2) .4267(6) .4825(2) .0332
C(7) .2091(2) .2731(7) .2846(3) .0320
C(8) .1650(2) .1241(6) .2379(2) .0302
C(12) .0202(2) -.0122(6) .3779(3) .0346
C(14) .1090(2) -.0911(6) .4679(3) .0343
C(15) .0644(2) -.1942(6) .4815(2) .0332
C(16) .0698(3) -.3386(8) .5420(3) .0517
H(1) .128(2) .286(7) .566(3) ?
H(2) .134(2) .160(7) .628(3) ?
H(11) -.031(2) -.180(7) .416(3) ?
H(12) -.014(2) .033(7) .333(3) ?
H(14) .155(2) -.090(7) .499(3) ?
H(21) .114(2) .637(7) .368(3) ?
H(22) .072(2) .704(7) .277(3) ?
H(31) .115(2) .470(7) .218(3) ?
H(32) .164(2) .598(7) .265(3) ?
H(51) .266(2) .414(7) .420(3) ?
H(52) .230(2) .582(7) .400(3) ?
H(71) .222(2) .343(7) .248(3) ?
H(72) .246(2) .228(7) .320(3) ?
H(161) .046(2) -.312(7) .575(3) ?
H(162) .115(2) -.354(7) .580(3) ?
H(163) .060(2) -.449(7) .510(3) ?