#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1100704.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_1100704
_chemical_formula_sum    'C20 H22 Ag2 Cl2 N4 O8 S2'
_chemical_formula_weight          797.18
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0033   0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0061   0.0033
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S'  'S'   0.1246   0.1234
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl'  'Cl'   0.1484   0.1585
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ag'  'Ag'  -0.8971   1.1015
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting            Hexagonal
_symmetry_space_group_name_H-M    P6(5)22
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-y, x-y, z+2/3'
 '-x+y, -x, z+1/3'
 '-x, -y, z+1/2'
 'y, -x+y, z+1/6'
 'x-y, x, z+5/6'
 'y, x, -z+2/3'
 'x-y, -y, -z'
 '-x, -x+y, -z+1/3'
 '-y, -x, -z+1/6'
 '-x+y, y, -z+1/2'
 'x, x-y, -z+5/6'
_cell_length_a                    9.182(2)
_cell_length_b                    9.182(2)
_cell_length_c                    52.480(18)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 120.00
_cell_volume                      3831.7(19)
_cell_formula_units_Z             6
_cell_measurement_temperature     163(2)
_cell_measurement_reflns_used     2623
_cell_measurement_theta_min       2.33
_cell_measurement_theta_max       26.33
_exptl_crystal_description        block
_exptl_crystal_colour             pale-orange
_exptl_crystal_size_max           0.43
_exptl_crystal_size_mid           0.22
_exptl_crystal_size_min           0.18
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     2.073
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              2364
_exptl_absorpt_coefficient_mu     1.961
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.5877
_exptl_absorpt_correction_T_max   0.7109
_exptl_absorpt_process_details    'SADABS (sheldrick 1996)'
_diffrn_ambient_temperature       163(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'CCD area detector'
_diffrn_measurement_method        'phi and omega scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             49638
_diffrn_reflns_av_R_equivalents   0.0455
_diffrn_reflns_av_sigmaI/netI     0.0156
_diffrn_reflns_limit_h_min        -8
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        -11
_diffrn_reflns_limit_k_max        11
_diffrn_reflns_limit_l_min        -65
_diffrn_reflns_limit_l_max        65
_diffrn_reflns_theta_min          2.33
_diffrn_reflns_theta_max          26.33
_reflns_number_total              2623
_reflns_number_gt                 2553
_reflns_threshold_expression      >2sigma(I)
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[\s^2^(Fo^2^)+(0.0144P)^2^+25.3451P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_abs_structure_details
 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack    0.05(7)
_refine_ls_number_reflns          2623
_refine_ls_number_parameters      173
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0434
_refine_ls_R_factor_gt            0.0420
_refine_ls_wR_factor_ref          0.0893
_refine_ls_wR_factor_gt           0.0887
_refine_ls_goodness_of_fit_ref    1.177
_refine_ls_restrained_S_all       1.177
_refine_ls_shift/su_max           0.002
_refine_ls_shift/su_mean          0.000
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Ag1 Ag 0.56519(7) 0.71190(7) 0.943653(9) 0.02747(13) Uani 1 1 d . . .
S1 S 0.3416(2) 0.8043(2) 0.94645(3) 0.0276(3) Uani 1 1 d . . .
Cl1 Cl 0.3218(2) 0.3549(2) 0.98048(3) 0.0328(4) Uani 1 1 d . . .
O11 O 0.4988(9) 0.4336(10) 0.97691(17) 0.090(3) Uani 1 1 d . . .
O12 O 0.2710(10) 0.4622(8) 0.96920(14) 0.081(2) Uani 1 1 d . . .
O13 O 0.2887(10) 0.3417(10) 1.00650(10) 0.078(2) Uani 1 1 d . . .
O14 O 0.2414(10) 0.1950(9) 0.96869(16) 0.091(2) Uani 1 1 d . . .
N1 N 0.6954(6) 0.6208(6) 0.91766(9) 0.0237(11) Uani 1 1 d . . .
N2 N 0.6424(7) 0.8765(8) 0.98137(10) 0.0338(13) Uani 1 1 d . . .
C1 C 0.8651(9) 0.6982(9) 0.91749(11) 0.0292(14) Uani 1 1 d . . .
C2 C 0.9507(9) 0.6532(10) 0.90060(12) 0.0374(17) Uani 1 1 d . . .
H2 H 1.0702 0.7116 0.9005 0.045 Uiso 1 1 calc R . .
C3 C 0.8607(10) 0.5217(10) 0.88380(13) 0.0398(18) Uani 1 1 d . . .
H3 H 0.9177 0.4903 0.8718 0.048 Uiso 1 1 calc R . .
C4 C 0.6861(10) 0.4363(10) 0.88466(12) 0.0374(16) Uani 1 1 d . . .
H4 H 0.6213 0.3418 0.8740 0.045 Uiso 1 1 calc R . .
C5 C 0.6092(9) 0.4929(8) 0.90150(11) 0.0281(14) Uani 1 1 d . . .
C6 C 0.4208(9) 1.0079(10) 0.93117(13) 0.0352(15) Uani 1 1 d . . .
H6A H 0.3833 0.9898 0.9132 0.042 Uiso 1 1 calc R . .
H6B H 0.3706 1.0687 0.9397 0.042 Uiso 1 1 calc R . .
C7 C 0.3697(8) 0.8631(9) 0.97974(11) 0.0295(15) Uani 1 1 d . . .
H7A H 0.3303 0.9446 0.9824 0.035 Uiso 1 1 calc R . .
H7B H 0.2957 0.7617 0.9899 0.035 Uiso 1 1 calc R . .
C8 C 0.5469(8) 0.9396(8) 0.99035(10) 0.0230(13) Uani 1 1 d . . .
C9 C 0.7954(10) 0.9366(12) 0.99107(13) 0.045(2) Uani 1 1 d . . .
H9 H 0.8628 0.8909 0.9856 0.054 Uiso 1 1 calc R . .
C10 C 0.9584(8) 0.8372(9) 0.93660(13) 0.0362(16) Uani 1 1 d . . .
H10A H 0.8993 0.9004 0.9389 0.054 Uiso 1 1 calc R . .
H10B H 1.0726 0.9129 0.9304 0.054 Uiso 1 1 calc R . .
H10C H 0.9638 0.7885 0.9529 0.054 Uiso 1 1 calc R . .
loop_
 _atom_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
Ag1 0.0269(3) 0.0302(3) 0.0271(2) -0.0063(2) 0.0021(2) 0.0157(2)
S1 0.0196(7) 0.0368(9) 0.0262(7) -0.0102(7) -0.0042(6) 0.0139(7)
Cl1 0.0391(9) 0.0346(9) 0.0308(8) 0.0025(7) 0.0018(7) 0.0229(8)
O11 0.056(5) 0.078(5) 0.143(7) 0.019(5) 0.031(5) 0.039(4)
O12 0.096(6) 0.054(4) 0.104(5) -0.005(4) -0.051(5) 0.046(4)
O13 0.085(5) 0.094(6) 0.038(3) 0.003(3) 0.012(3) 0.032(5)
O14 0.095(6) 0.053(4) 0.120(6) -0.039(4) -0.006(5) 0.033(4)
N1 0.027(3) 0.021(3) 0.023(2) 0.001(2) 0.001(2) 0.013(2)
N2 0.034(3) 0.047(4) 0.029(3) -0.011(3) -0.006(2) 0.028(3)
C1 0.030(3) 0.037(4) 0.026(3) 0.008(3) 0.003(3) 0.021(3)
C2 0.031(4) 0.056(5) 0.034(3) 0.000(3) -0.001(3) 0.029(3)
C3 0.052(5) 0.059(5) 0.030(3) 0.002(3) 0.006(3) 0.044(4)
C4 0.049(4) 0.043(4) 0.028(3) -0.007(3) -0.011(3) 0.028(4)
C5 0.038(4) 0.026(3) 0.024(3) 0.003(2) 0.002(3) 0.018(3)
C6 0.036(4) 0.044(4) 0.038(3) -0.007(3) -0.004(3) 0.029(4)
C7 0.022(3) 0.042(4) 0.019(3) -0.008(3) -0.002(2) 0.012(3)
C8 0.020(3) 0.032(3) 0.017(3) 0.003(2) -0.002(2) 0.014(3)
C9 0.041(4) 0.086(7) 0.032(3) -0.016(4) -0.004(3) 0.049(4)
C10 0.027(4) 0.038(4) 0.045(4) -0.008(3) 0.000(3) 0.017(3)
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
Ag1 N1 2.234(5) . ?
Ag1 N2 2.374(5) . ?
Ag1 S1 2.5882(18) . ?
Ag1 Ag1 3.1158(13) 12_566 ?
S1 C7 1.809(6) . ?
S1 C6 1.818(8) . ?
Cl1 O13 1.391(6) . ?
Cl1 O14 1.414(7) . ?
Cl1 O12 1.414(6) . ?
Cl1 O11 1.423(7) . ?
N1 C5 1.340(8) . ?
N1 C1 1.351(8) . ?
N2 C9 1.327(9) . ?
N2 C8 1.355(8) . ?
C1 C2 1.378(9) . ?
C1 C10 1.508(9) . ?
C2 C3 1.386(11) . ?
C3 C4 1.390(11) . ?
C4 C5 1.384(9) . ?
C5 C6 1.505(10) 12_566 ?
C6 C5 1.505(10) 12_566 ?
C7 C8 1.519(8) . ?
C8 C8 1.396(12) 8_677 ?
C9 C9 1.377(15) 8_677 ?
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
N1 Ag1 N2 134.6(2) . . ?
N1 Ag1 S1 144.91(13) . . ?
N2 Ag1 S1 77.14(14) . . ?
N1 Ag1 Ag1 73.29(13) . 12_566 ?
N2 Ag1 Ag1 123.71(15) . 12_566 ?
S1 Ag1 Ag1 75.50(4) . 12_566 ?
C7 S1 C6 101.3(3) . . ?
C7 S1 Ag1 97.7(2) . . ?
C6 S1 Ag1 109.7(2) . . ?
O13 Cl1 O14 111.2(5) . . ?
O13 Cl1 O12 109.7(5) . . ?
O14 Cl1 O12 111.0(5) . . ?
O13 Cl1 O11 108.5(5) . . ?
O14 Cl1 O11 109.9(5) . . ?
O12 Cl1 O11 106.4(5) . . ?
C5 N1 C1 118.5(5) . . ?
C5 N1 Ag1 121.5(4) . . ?
C1 N1 Ag1 120.0(4) . . ?
C9 N2 C8 117.8(6) . . ?
C9 N2 Ag1 120.1(4) . . ?
C8 N2 Ag1 120.7(4) . . ?
N1 C1 C2 121.8(7) . . ?
N1 C1 C10 117.3(5) . . ?
C2 C1 C10 120.9(6) . . ?
C1 C2 C3 119.3(7) . . ?
C2 C3 C4 119.2(6) . . ?
C5 C4 C3 118.0(7) . . ?
N1 C5 C4 123.0(7) . . ?
N1 C5 C6 116.4(6) . 12_566 ?
C4 C5 C6 120.6(6) . 12_566 ?
C5 C6 S1 114.0(5) 12_566 . ?
C8 C7 S1 116.9(4) . . ?
N2 C8 C8 120.5(3) . 8_677 ?
N2 C8 C7 116.6(5) . . ?
C8 C8 C7 122.8(3) 8_677 . ?
N2 C9 C9 121.7(4) . 8_677 ?
_diffrn_measured_fraction_theta_max    1.000
_diffrn_reflns_theta_full              26.33
_diffrn_measured_fraction_theta_full   1.000
_refine_diff_density_max    0.499
_refine_diff_density_min   -0.885
_refine_diff_density_rms    0.112