# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2014

 
data_1a
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C12 H8 Ag Cl N6 O4 S2'
_chemical_formula_weight          507.68
 
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'
 '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'
 'S'  'S'   0.1246   0.1234
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            monoclinic
_symmetry_space_group_name_H-M    P21/c
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
 
_cell_length_a                    9.443(5)
_cell_length_b                    12.262(7)
_cell_length_c                    14.799(8)
_cell_angle_alpha                 90.00
_cell_angle_beta                  106.506(14)
_cell_angle_gamma                 90.00
_cell_volume                      1643.0(15)
_cell_formula_units_Z             4
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
 
_exptl_crystal_description        block
_exptl_crystal_colour             yellow
_exptl_crystal_size_max           0.2
_exptl_crystal_size_mid           0.15
_exptl_crystal_size_min           0.1
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     2.052
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1000
_exptl_absorpt_coefficient_mu     1.678
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_correction_T_min   0.749
_exptl_absorpt_correction_T_max   0.843
_exptl_absorpt_process_details    'SADABS'
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       293(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   ?
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             19694
_diffrn_reflns_av_R_equivalents   0.1051
_diffrn_reflns_av_sigmaI/netI     0.0750
_diffrn_reflns_limit_h_min        -12
_diffrn_reflns_limit_h_max        12
_diffrn_reflns_limit_k_min        -14
_diffrn_reflns_limit_k_max        16
_diffrn_reflns_limit_l_min        -19
_diffrn_reflns_limit_l_max        16
_diffrn_reflns_theta_min          2.20
_diffrn_reflns_theta_max          27.83
_reflns_number_total              3888
_reflns_number_gt                 2930
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        'APEX2(Bruker, 2003)'
_computing_cell_refinement        'SAINT(Bruker, 2001)'
_computing_data_reduction         'APEX2(Bruker, 2003)'
_computing_structure_solution     ?
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[σ²(Fo²)+(0.0608P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          3888
_refine_ls_number_parameters      235
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0743
_refine_ls_R_factor_gt            0.0504
_refine_ls_wR_factor_ref          0.1270
_refine_ls_wR_factor_gt           0.1150
_refine_ls_goodness_of_fit_ref    1.050
_refine_ls_restrained_S_all       1.050
_refine_ls_shift/su_max           0.001
_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
N3 N -0.1488(4) 0.0503(3) 0.1478(2) 0.0248(7) Uani 1 1 d . . .
C06 C -0.1577(5) 0.0787(4) -0.0136(3) 0.0300(9) Uani 1 1 d . . .
H06 H -0.1197 0.1152 -0.0566 0.036 Uiso 1 1 calc R . .
C05 C -0.1001(4) 0.0995(3) 0.0827(3) 0.0233(8) Uani 1 1 d . . .
N4 N -0.2670(4) 0.0067(3) -0.0445(2) 0.0313(8) Uani 1 1 d . . .
C07 C -0.3207(5) -0.0423(4) 0.0198(3) 0.0308(9) Uani 1 1 d . . .
H07 H -0.3978 -0.0920 0.0007 0.037 Uiso 1 1 calc R . .
C08 C -0.2612(4) -0.0188(3) 0.1154(3) 0.0258(8) Uani 1 1 d . . .
O3 O 0.5118(5) 0.0996(3) 0.5714(3) 0.0549(10) Uani 1 1 d . . .
O2 O 0.4149(4) 0.2307(3) 0.6526(3) 0.0500(9) Uani 1 1 d . . .
O4 O 0.6001(5) 0.2806(3) 0.5849(3) 0.0632(12) Uani 1 1 d . . .
O1 O 0.6548(5) 0.1654(4) 0.7178(3) 0.0704(13) Uani 1 1 d . . .
S2 S -0.33747(13) -0.09057(10) 0.19517(8) 0.0337(3) Uani 1 1 d . . .
C09 C -0.3007(5) 0.0023(4) 0.2921(3) 0.0256(8) Uani 1 1 d . . .
N6 N -0.1455(5) 0.0668(4) 0.4386(3) 0.0458(11) Uani 1 1 d . . .
C10 C -0.1695(5) 0.0011(4) 0.3641(3) 0.0409(11) Uani 1 1 d . . .
H10 H -0.0956 -0.0473 0.3603 0.049 Uiso 1 1 calc R . .
N5 N -0.4111(4) 0.0705(3) 0.2948(2) 0.0291(8) Uani 1 1 d . . .
C12 C -0.3849(5) 0.1367(4) 0.3696(3) 0.0359(10) Uani 1 1 d . . .
H12 H -0.4574 0.1862 0.3739 0.043 Uiso 1 1 calc R . .
C11 C -0.2544(5) 0.1338(4) 0.4400(3) 0.0374(10) Uani 1 1 d . . .
H11 H -0.2420 0.1808 0.4910 0.045 Uiso 1 1 calc R . .
Ag1 Ag 0.35271(4) 0.04559(3) 0.19740(2) 0.03920(14) Uani 1 1 d . . .
S1 S 0.04493(12) 0.19693(10) 0.11637(7) 0.0325(3) Uani 1 1 d . . .
Cl1 Cl 0.54687(11) 0.19405(9) 0.63185(7) 0.0312(2) Uani 1 1 d . . .
N1 N 0.1993(4) 0.1189(3) 0.2840(2) 0.0290(8) Uani 1 1 d . . .
N2 N 0.0546(4) 0.2502(4) 0.3854(3) 0.0400(9) Uani 1 1 d . . .
C04 C 0.0889(4) 0.1859(3) 0.2412(3) 0.0257(8) Uani 1 1 d . . .
C02 C 0.1654(5) 0.1817(4) 0.4278(3) 0.0388(11) Uani 1 1 d . . .
H02 H 0.1948 0.1780 0.4932 0.047 Uiso 1 1 calc R . .
C03 C 0.0158(5) 0.2493(4) 0.2912(3) 0.0351(10) Uani 1 1 d . . .
H03 H -0.0627 0.2926 0.2582 0.042 Uiso 1 1 calc R . .
C01 C 0.2370(5) 0.1168(4) 0.3786(3) 0.0359(10) Uani 1 1 d . . .
H01 H 0.3126 0.0709 0.4114 0.043 Uiso 1 1 calc R . .
 
 
_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
N3 C05 1.325(5) . ?
N3 C08 1.336(5) . ?
C06 N4 1.336(6) . ?
C06 C05 1.397(5) . ?
C06 H06 0.9300 . ?
C05 S1 1.779(4) . ?
N4 C07 1.340(5) . ?
N4 Ag1 2.269(4) 3 ?
C07 C08 1.395(6) . ?
C07 H07 0.9300 . ?
C08 S2 1.781(4) . ?
O3 Cl1 1.443(4) . ?
O2 Cl1 1.438(4) . ?
O4 Cl1 1.435(4) . ?
O1 Cl1 1.429(4) . ?
S2 C09 1.787(4) . ?
C09 N5 1.346(6) . ?
C09 C10 1.385(6) . ?
N6 C11 1.321(7) . ?
N6 C10 1.332(7) . ?
C10 H10 0.9300 . ?
N5 C12 1.339(5) . ?
N5 Ag1 2.306(4) 1_455 ?
C12 C11 1.370(6) . ?
C12 H12 0.9300 . ?
C11 H11 0.9300 . ?
Ag1 N4 2.269(4) 3 ?
Ag1 N5 2.306(4) 1_655 ?
Ag1 N1 2.368(4) . ?
S1 C04 1.779(4) . ?
N1 C04 1.337(5) . ?
N1 C01 1.343(5) . ?
N2 C03 1.337(6) . ?
N2 C02 1.350(6) . ?
C04 C03 1.385(6) . ?
C02 C01 1.378(7) . ?
C02 H02 0.9300 . ?
C03 H03 0.9300 . ?
C01 H01 0.9300 . ?
 
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
C05 N3 C08 115.6(3) . . ?
N4 C06 C05 120.6(4) . . ?
N4 C06 H06 119.7 . . ?
C05 C06 H06 119.7 . . ?
N3 C05 C06 122.9(4) . . ?
N3 C05 S1 120.1(3) . . ?
C06 C05 S1 117.0(3) . . ?
C06 N4 C07 117.7(4) . . ?
C06 N4 Ag1 123.3(3) . 3 ?
C07 N4 Ag1 118.8(3) . 3 ?
N4 C07 C08 120.2(4) . . ?
N4 C07 H07 119.9 . . ?
C08 C07 H07 119.9 . . ?
N3 C08 C07 123.0(4) . . ?
N3 C08 S2 120.3(3) . . ?
C07 C08 S2 116.6(3) . . ?
C08 S2 C09 101.2(2) . . ?
N5 C09 C10 121.0(4) . . ?
N5 C09 S2 116.3(3) . . ?
C10 C09 S2 122.6(3) . . ?
C11 N6 C10 116.0(4) . . ?
N6 C10 C09 122.4(4) . . ?
N6 C10 H10 118.8 . . ?
C09 C10 H10 118.8 . . ?
C12 N5 C09 116.0(4) . . ?
C12 N5 Ag1 121.0(3) . 1_455 ?
C09 N5 Ag1 121.3(3) . 1_455 ?
N5 C12 C11 121.9(4) . . ?
N5 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
N6 C11 C12 122.7(4) . . ?
N6 C11 H11 118.6 . . ?
C12 C11 H11 118.6 . . ?
N4 Ag1 N5 131.93(13) 3 1_655 ?
N4 Ag1 N1 123.21(13) 3 . ?
N5 Ag1 N1 104.09(13) 1_655 . ?
C05 S1 C04 100.01(18) . . ?
O1 Cl1 O4 110.7(3) . . ?
O1 Cl1 O2 109.2(3) . . ?
O4 Cl1 O2 108.5(2) . . ?
O1 Cl1 O3 109.6(3) . . ?
O4 Cl1 O3 110.1(3) . . ?
O2 Cl1 O3 108.8(2) . . ?
C04 N1 C01 116.5(4) . . ?
C04 N1 Ag1 119.4(3) . . ?
C01 N1 Ag1 122.3(3) . . ?
C03 N2 C02 115.2(4) . . ?
N1 C04 C03 122.1(4) . . ?
N1 C04 S1 117.4(3) . . ?
C03 C04 S1 120.5(3) . . ?
N2 C02 C01 123.1(4) . . ?
N2 C02 H02 118.5 . . ?
C01 C02 H02 118.5 . . ?
N2 C03 C04 122.1(4) . . ?
N2 C03 H03 118.9 . . ?
C04 C03 H03 118.9 . . ?
N1 C01 C02 121.0(4) . . ?
N1 C01 H01 119.5 . . ?
C02 C01 H01 119.5 . . ?
 
loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion_publ_flag
C08 N3 C05 C06 -2.1(6) . . . . ?
C08 N3 C05 S1 177.9(3) . . . . ?
N4 C06 C05 N3 0.1(7) . . . . ?
N4 C06 C05 S1 -179.9(3) . . . . ?
C05 C06 N4 C07 1.4(7) . . . . ?
C05 C06 N4 Ag1 -173.7(3) . . . 3 ?
C06 N4 C07 C08 -0.9(6) . . . . ?
Ag1 N4 C07 C08 174.4(3) 3 . . . ?
C05 N3 C08 C07 2.7(6) . . . . ?
C05 N3 C08 S2 180.0(3) . . . . ?
N4 C07 C08 N3 -1.2(7) . . . . ?
N4 C07 C08 S2 -178.6(3) . . . . ?
N3 C08 S2 C09 28.5(4) . . . . ?
C07 C08 S2 C09 -154.1(3) . . . . ?
C08 S2 C09 N5 95.8(3) . . . . ?
C08 S2 C09 C10 -87.8(4) . . . . ?
C11 N6 C10 C09 -0.1(8) . . . . ?
N5 C09 C10 N6 -0.3(7) . . . . ?
S2 C09 C10 N6 -176.5(4) . . . . ?
C10 C09 N5 C12 0.9(6) . . . . ?
S2 C09 N5 C12 177.3(3) . . . . ?
C10 C09 N5 Ag1 -164.6(3) . . . 1_455 ?
S2 C09 N5 Ag1 11.8(4) . . . 1_455 ?
C09 N5 C12 C11 -1.1(6) . . . . ?
Ag1 N5 C12 C11 164.4(4) 1_455 . . . ?
C10 N6 C11 C12 -0.1(7) . . . . ?
N5 C12 C11 N6 0.8(8) . . . . ?
N3 C05 S1 C04 4.7(4) . . . . ?
C06 C05 S1 C04 -175.4(3) . . . . ?
N4 Ag1 N1 C04 -37.6(4) 3 . . . ?
N5 Ag1 N1 C04 133.4(3) 1_655 . . . ?
N4 Ag1 N1 C01 157.9(3) 3 . . . ?
N5 Ag1 N1 C01 -31.0(4) 1_655 . . . ?
C01 N1 C04 C03 -0.6(6) . . . . ?
Ag1 N1 C04 C03 -166.0(3) . . . . ?
C01 N1 C04 S1 175.9(3) . . . . ?
Ag1 N1 C04 S1 10.6(4) . . . . ?
C05 S1 C04 N1 94.9(3) . . . . ?
C05 S1 C04 C03 -88.5(4) . . . . ?
C03 N2 C02 C01 1.5(7) . . . . ?
C02 N2 C03 C04 -2.7(7) . . . . ?
N1 C04 C03 N2 2.4(7) . . . . ?
S1 C04 C03 N2 -174.0(4) . . . . ?
C04 N1 C01 C02 -0.6(7) . . . . ?
Ag1 N1 C01 C02 164.3(4) . . . . ?
N2 C02 C01 N1 0.1(8) . . . . ?
 
_diffrn_measured_fraction_theta_max    0.996
_diffrn_reflns_theta_full              27.83
_diffrn_measured_fraction_theta_full   0.996
_refine_diff_density_max    0.655
_refine_diff_density_min   -0.881
_refine_diff_density_rms    0.148


#======END

 
data_1b
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C12 H8 Ag Cl N6 O4 S2'
_chemical_formula_weight          507.68
 
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            orthorhombic
_symmetry_space_group_name_H-M    P212121
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 'x+1/2, -y+1/2, -z'
 '-x, y+1/2, -z+1/2'
 
_cell_length_a                    8.6058(17)
_cell_length_b                    13.283(3)
_cell_length_c                    14.427(3)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      1649.2(6)
_cell_formula_units_Z             4
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
 
_exptl_crystal_description        needle
_exptl_crystal_colour             yellow
_exptl_crystal_size_max           0.35
_exptl_crystal_size_mid           0.10
_exptl_crystal_size_min           0.10
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     2.045
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1000
_exptl_absorpt_coefficient_mu     1.672
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_correction_T_min   0.820
_exptl_absorpt_correction_T_max   0.851
_exptl_absorpt_process_details    'SADABS'
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       293(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   ?
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             29064
_diffrn_reflns_av_R_equivalents   0.0468
_diffrn_reflns_av_sigmaI/netI     0.0224
_diffrn_reflns_limit_h_min        -11
_diffrn_reflns_limit_h_max        9
_diffrn_reflns_limit_k_min        -17
_diffrn_reflns_limit_k_max        17
_diffrn_reflns_limit_l_min        -19
_diffrn_reflns_limit_l_max        19
_diffrn_reflns_theta_min          2.08
_diffrn_reflns_theta_max          28.13
_reflns_number_total              3998
_reflns_number_gt                 3864
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        'APEX2(Bruker, 2003)'
_computing_cell_refinement        'SAINT(Bruker, 2001)'
_computing_data_reduction         'APEX2(Bruker, 2003)'
_computing_structure_solution     ?
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[σ²(Fo²)+(0.0370P)²+0.8966P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      SHELXL
_refine_ls_extinction_coef        0.0116(6)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_abs_structure_details
 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack    -0.01(2)
_refine_ls_number_reflns          3998
_refine_ls_number_parameters      236
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0241
_refine_ls_R_factor_gt            0.0226
_refine_ls_wR_factor_ref          0.0653
_refine_ls_wR_factor_gt           0.0631
_refine_ls_goodness_of_fit_ref    1.010
_refine_ls_restrained_S_all       1.010
_refine_ls_shift/su_max           0.001
_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
C1 C -0.0508(4) -0.2053(3) -0.1626(2) 0.0481(7) Uani 1 1 d . . .
H1 H -0.0930 -0.2523 -0.1220 0.058 Uiso 1 1 calc R . .
C2 C 0.1052(4) -0.1832(3) -0.1579(2) 0.0554(7) Uani 1 1 d . . .
H2 H 0.1664 -0.2175 -0.1151 0.067 Uiso 1 1 calc R . .
C3 C 0.0800(4) -0.0680(2) -0.2717(2) 0.0483(6) Uani 1 1 d . . .
H3 H 0.1220 -0.0179 -0.3092 0.058 Uiso 1 1 calc R . .
C4 C -0.0769(3) -0.09132(19) -0.27999(17) 0.0360(5) Uani 1 1 d . . .
C5 C -0.0896(3) -0.02147(18) -0.45961(16) 0.0340(4) Uani 1 1 d . . .
C6 C -0.1241(3) 0.0527(2) -0.52408(19) 0.0391(6) Uani 1 1 d . . .
H6 H -0.2004 0.1002 -0.5111 0.047 Uiso 1 1 calc R . .
C7 C 0.0635(3) -0.01070(19) -0.61954(18) 0.0354(5) Uani 1 1 d . . .
H7 H 0.1173 -0.0104 -0.6754 0.042 Uiso 1 1 calc R . .
C8 C 0.1012(3) -0.08186(17) -0.55179(16) 0.0307(4) Uani 1 1 d . . .
C9 C 0.2770(3) -0.22349(19) -0.46662(18) 0.0337(5) Uani 1 1 d . . .
C10 C 0.2059(3) -0.3441(2) -0.3656(2) 0.0484(7) Uani 1 1 d . . .
H10 H 0.1422 -0.3976 -0.3486 0.058 Uiso 1 1 calc R . .
C11 C 0.3206(3) -0.3139(2) -0.3051(2) 0.0424(6) Uani 1 1 d . . .
H11 H 0.3333 -0.3481 -0.2494 0.051 Uiso 1 1 calc R . .
C12 C 0.3926(3) -0.19087(18) -0.40623(16) 0.0328(5) Uani 1 1 d . . .
H12 H 0.4554 -0.1369 -0.4228 0.039 Uiso 1 1 calc R . .
N1 N -0.1436(3) -0.15964(18) -0.22535(16) 0.0385(4) Uani 1 1 d . . .
N2 N 0.1714(3) -0.1153(3) -0.2117(2) 0.0561(7) Uani 1 1 d . . .
N3 N 0.0230(3) -0.08933(16) -0.47270(15) 0.0333(4) Uani 1 1 d . . .
N4 N -0.0477(3) 0.05616(17) -0.60502(15) 0.0380(5) Uani 1 1 d . . .
N5 N 0.4141(3) -0.23623(15) -0.32480(15) 0.0346(4) Uani 1 1 d . . .
N6 N 0.1823(3) -0.30004(19) -0.44708(19) 0.0439(5) Uani 1 1 d . . .
O1 O -0.4787(8) -0.2974(3) -0.0814(3) 0.140(2) Uani 1 1 d . . .
O2 O -0.4958(4) -0.4547(2) -0.0180(2) 0.0788(9) Uani 1 1 d . . .
O3 O -0.4102(5) -0.4340(4) -0.1700(2) 0.1184(16) Uani 1 1 d . . .
O4 O -0.2564(4) -0.3861(4) -0.0482(3) 0.1180(16) Uani 1 1 d . . .
S1 S 0.25736(8) -0.16408(5) -0.57611(4) 0.03912(15) Uani 1 1 d . . .
S2 S -0.20448(9) -0.02965(6) -0.35777(5) 0.04463(16) Uani 1 1 d . . .
Cl1 Cl -0.40948(11) -0.39149(5) -0.08083(5) 0.04750(16) Uani 1 1 d . . .
Ag1 Ag -0.41100(3) -0.176968(16) -0.224067(14) 0.04295(8) Uani 1 1 d . . .
 
 
_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
C1 N1 1.351(4) . ?
C1 C2 1.376(5) . ?
C1 H1 0.9300 . ?
C2 N2 1.320(5) . ?
C2 H2 0.9300 . ?
C3 N2 1.328(5) . ?
C3 C4 1.390(4) . ?
C3 H3 0.9300 . ?
C4 N1 1.332(3) . ?
C4 S2 1.771(3) . ?
C5 N3 1.337(3) . ?
C5 C6 1.387(3) . ?
C5 S2 1.774(2) . ?
C6 N4 1.341(3) . ?
C6 H6 0.9300 . ?
C7 N4 1.323(4) . ?
C7 C8 1.398(3) . ?
C7 H7 0.9300 . ?
C8 N3 1.328(3) . ?
C8 S1 1.767(3) . ?
C9 N6 1.333(3) . ?
C9 C12 1.391(4) . ?
C9 S1 1.774(3) . ?
C10 N6 1.329(4) . ?
C10 C11 1.377(4) . ?
C10 H10 0.9300 . ?
C11 N5 1.338(4) . ?
C11 H11 0.9300 . ?
C12 N5 1.333(3) . ?
C12 H12 0.9300 . ?
N1 Ag1 2.313(2) . ?
N4 Ag1 2.377(2) 2_454 ?
N5 Ag1 2.236(2) 1_655 ?
O1 Cl1 1.384(3) . ?
O2 Cl1 1.441(3) . ?
O3 Cl1 1.405(3) . ?
O4 Cl1 1.401(4) . ?
Ag1 N5 2.236(2) 1_455 ?
Ag1 N4 2.377(2) 2_455 ?
 
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 C1 C2 121.0(3) . . ?
N1 C1 H1 119.5 . . ?
C2 C1 H1 119.5 . . ?
N2 C2 C1 122.5(3) . . ?
N2 C2 H2 118.7 . . ?
C1 C2 H2 118.7 . . ?
N2 C3 C4 121.7(3) . . ?
N2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
N1 C4 C3 121.3(3) . . ?
N1 C4 S2 115.0(2) . . ?
C3 C4 S2 123.6(2) . . ?
N3 C5 C6 122.6(2) . . ?
N3 C5 S2 118.66(18) . . ?
C6 C5 S2 118.6(2) . . ?
N4 C6 C5 120.2(2) . . ?
N4 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
N4 C7 C8 120.7(2) . . ?
N4 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
N3 C8 C7 122.3(2) . . ?
N3 C8 S1 120.63(18) . . ?
C7 C8 S1 117.08(19) . . ?
N6 C9 C12 122.8(2) . . ?
N6 C9 S1 118.0(2) . . ?
C12 C9 S1 119.2(2) . . ?
N6 C10 C11 122.8(3) . . ?
N6 C10 H10 118.6 . . ?
C11 C10 H10 118.6 . . ?
N5 C11 C10 121.5(3) . . ?
N5 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
N5 C12 C9 120.7(2) . . ?
N5 C12 H12 119.7 . . ?
C9 C12 H12 119.7 . . ?
C4 N1 C1 116.6(2) . . ?
C4 N1 Ag1 120.08(18) . . ?
C1 N1 Ag1 122.55(19) . . ?
C2 N2 C3 116.9(3) . . ?
C8 N3 C5 116.0(2) . . ?
C7 N4 C6 118.0(2) . . ?
C7 N4 Ag1 116.55(17) . 2_454 ?
C6 N4 Ag1 125.39(18) . 2_454 ?
C12 N5 C11 116.8(2) . . ?
C12 N5 Ag1 120.48(17) . 1_655 ?
C11 N5 Ag1 122.58(18) . 1_655 ?
C10 N6 C9 115.5(2) . . ?
C8 S1 C9 99.82(11) . . ?
C4 S2 C5 101.97(12) . . ?
O1 Cl1 O3 110.8(3) . . ?
O1 Cl1 O4 111.2(4) . . ?
O3 Cl1 O4 109.4(3) . . ?
O1 Cl1 O2 107.9(3) . . ?
O3 Cl1 O2 109.9(3) . . ?
O4 Cl1 O2 107.6(2) . . ?
N5 Ag1 N1 134.42(8) 1_455 . ?
N5 Ag1 N4 127.36(8) 1_455 2_455 ?
N1 Ag1 N4 95.00(8) . 2_455 ?
 
loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion_publ_flag
N1 C1 C2 N2 2.0(5) . . . . ?
N2 C3 C4 N1 2.7(4) . . . . ?
N2 C3 C4 S2 179.2(2) . . . . ?
N3 C5 C6 N4 2.7(4) . . . . ?
S2 C5 C6 N4 -174.8(2) . . . . ?
N4 C7 C8 N3 3.6(4) . . . . ?
N4 C7 C8 S1 -177.2(2) . . . . ?
N6 C10 C11 N5 1.2(5) . . . . ?
N6 C9 C12 N5 0.3(4) . . . . ?
S1 C9 C12 N5 -177.58(18) . . . . ?
C3 C4 N1 C1 -0.6(4) . . . . ?
S2 C4 N1 C1 -177.4(2) . . . . ?
C3 C4 N1 Ag1 169.6(2) . . . . ?
S2 C4 N1 Ag1 -7.2(3) . . . . ?
C2 C1 N1 C4 -1.6(4) . . . . ?
C2 C1 N1 Ag1 -171.5(2) . . . . ?
C1 C2 N2 C3 0.0(5) . . . . ?
C4 C3 N2 C2 -2.3(5) . . . . ?
C7 C8 N3 C5 -3.0(4) . . . . ?
S1 C8 N3 C5 177.82(19) . . . . ?
C6 C5 N3 C8 0.0(4) . . . . ?
S2 C5 N3 C8 177.46(19) . . . . ?
C8 C7 N4 C6 -0.8(4) . . . . ?
C8 C7 N4 Ag1 177.09(18) . . . 2_454 ?
C5 C6 N4 C7 -2.2(4) . . . . ?
C5 C6 N4 Ag1 -179.85(19) . . . 2_454 ?
C9 C12 N5 C11 0.4(3) . . . . ?
C9 C12 N5 Ag1 -175.82(17) . . . 1_655 ?
C10 C11 N5 C12 -1.1(4) . . . . ?
C10 C11 N5 Ag1 175.0(2) . . . 1_655 ?
C11 C10 N6 C9 -0.4(5) . . . . ?
C12 C9 N6 C10 -0.3(4) . . . . ?
S1 C9 N6 C10 177.6(2) . . . . ?
N3 C8 S1 C9 -9.2(2) . . . . ?
C7 C8 S1 C9 171.6(2) . . . . ?
N6 C9 S1 C8 82.4(2) . . . . ?
C12 C9 S1 C8 -99.6(2) . . . . ?
N1 C4 S2 C5 -140.52(19) . . . . ?
C3 C4 S2 C5 42.7(3) . . . . ?
N3 C5 S2 C4 26.0(2) . . . . ?
C6 C5 S2 C4 -156.4(2) . . . . ?
C4 N1 Ag1 N5 70.6(2) . . . 1_455 ?
C1 N1 Ag1 N5 -119.8(2) . . . 1_455 ?
C4 N1 Ag1 N4 -89.2(2) . . . 2_455 ?
C1 N1 Ag1 N4 80.4(2) . . . 2_455 ?
 
_diffrn_measured_fraction_theta_max    0.991
_diffrn_reflns_theta_full              28.13
_diffrn_measured_fraction_theta_full   0.991
_refine_diff_density_max    0.528
_refine_diff_density_min   -0.437
_refine_diff_density_rms    0.058


#======END

 
data_1c
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C12 H8 Ag Cl N6 O4 S2'
_chemical_formula_weight          507.68
 
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'
 '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'
 'S'  'S'   0.1246   0.1234
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            orthorhombic
_symmetry_space_group_name_H-M    P212121
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 'x+1/2, -y+1/2, -z'
 '-x, y+1/2, -z+1/2'
 
_cell_length_a                    7.4609(5)
_cell_length_b                    13.3836(10)
_cell_length_c                    16.1104(12)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      1608.7(2)
_cell_formula_units_Z             4
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
 
_exptl_crystal_description        prism
_exptl_crystal_colour             yellow
_exptl_crystal_size_max           0.30
_exptl_crystal_size_mid           0.15
_exptl_crystal_size_min           0.15
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     2.096
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1000
_exptl_absorpt_coefficient_mu     1.714
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_correction_T_min   0.735
_exptl_absorpt_correction_T_max   0.780
_exptl_absorpt_process_details    'SADABS'
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       293(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   ?
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             13535
_diffrn_reflns_av_R_equivalents   0.0901
_diffrn_reflns_av_sigmaI/netI     0.0815
_diffrn_reflns_limit_h_min        -4
_diffrn_reflns_limit_h_max        9
_diffrn_reflns_limit_k_min        -17
_diffrn_reflns_limit_k_max        17
_diffrn_reflns_limit_l_min        -21
_diffrn_reflns_limit_l_max        21
_diffrn_reflns_theta_min          1.98
_diffrn_reflns_theta_max          27.96
_reflns_number_total              3858
_reflns_number_gt                 3396
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        'APEX2(Bruker, 2003)'
_computing_cell_refinement        'SAINT(Bruker, 2001)'
_computing_data_reduction         'APEX2(Bruker, 2003)'
_computing_structure_solution     ?
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[σ²(Fo²)+(0.0581P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_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    0.11(4)
_refine_ls_number_reflns          3858
_refine_ls_number_parameters      236
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0548
_refine_ls_R_factor_gt            0.0461
_refine_ls_wR_factor_ref          0.1163
_refine_ls_wR_factor_gt           0.1104
_refine_ls_goodness_of_fit_ref    0.991
_refine_ls_restrained_S_all       0.991
_refine_ls_shift/su_max           0.000
_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 0.66834(5) 0.03216(3) 0.09458(3) 0.03321(13) Uani 1 1 d . . .
Cl1 Cl 1.1542(2) 0.32620(10) 0.11613(7) 0.0350(3) Uani 1 1 d . . .
S1 S 0.8840(2) 0.12204(10) 0.44265(8) 0.0387(4) Uani 1 1 d . . .
N4 N 0.6869(7) 0.1465(3) 0.2161(3) 0.0329(10) Uani 1 1 d . . .
N3 N 0.7505(6) 0.2745(3) 0.3495(3) 0.0270(9) Uani 1 1 d . . .
O2 O 1.1371(8) 0.3228(4) 0.0273(2) 0.0573(14) Uani 1 1 d . . .
O3 O 1.3161(7) 0.3768(5) 0.1372(4) 0.0691(15) Uani 1 1 d . . .
O4 O 1.0129(8) 0.3866(6) 0.1508(4) 0.0787(19) Uani 1 1 d . . .
C6 C 0.6548(8) 0.2438(4) 0.2100(3) 0.0296(10) Uani 1 1 d . . .
H6 H 0.6142 0.2699 0.1599 0.036 Uiso 1 1 calc R . .
C9 C 0.8466(7) 0.2073(4) 0.5251(3) 0.0279(10) Uani 1 1 d . . .
C8 C 0.7851(7) 0.1781(4) 0.3532(3) 0.0273(11) Uani 1 1 d . . .
N6 N 0.8664(7) 0.3676(4) 0.5882(3) 0.0425(11) Uani 1 1 d . . .
N5 N 0.7851(7) 0.1644(3) 0.5936(3) 0.0363(10) Uani 1 1 d . . .
C7 C 0.7506(8) 0.1134(4) 0.2878(3) 0.0330(11) Uani 1 1 d . . .
H7 H 0.7726 0.0454 0.2944 0.040 Uiso 1 1 calc R . .
O1 O 1.1495(15) 0.2304(4) 0.1505(3) 0.105(3) Uani 1 1 d . . .
C10 C 0.8901(8) 0.3088(4) 0.5229(3) 0.0337(12) Uani 1 1 d . . .
H10 H 0.9369 0.3359 0.4744 0.040 Uiso 1 1 calc R . .
C11 C 0.7995(9) 0.3245(5) 0.6556(4) 0.0441(15) Uani 1 1 d . . .
H11 H 0.7774 0.3637 0.7022 0.053 Uiso 1 1 calc R . .
C5 C 0.6810(7) 0.3075(3) 0.2775(3) 0.0252(9) Uani 1 1 d . . .
C12 C 0.7615(10) 0.2233(5) 0.6594(4) 0.0447(15) Uani 1 1 d . . .
H12 H 0.7188 0.1960 0.7087 0.054 Uiso 1 1 calc R . .
S2 S 0.61781(18) 0.43482(9) 0.26829(8) 0.0298(3) Uani 1 1 d . . .
C4 C 0.7372(7) 0.4874(3) 0.3526(3) 0.0250(10) Uani 1 1 d . . .
N1 N 0.6445(6) 0.5238(3) 0.4168(2) 0.0288(8) Uani 1 1 d . . .
C2 C 0.9250(7) 0.5664(4) 0.4765(3) 0.0322(11) Uani 1 1 d . . .
H2 H 0.9862 0.5941 0.5212 0.039 Uiso 1 1 calc R . .
C1 C 0.7399(8) 0.5642(5) 0.4788(3) 0.0361(13) Uani 1 1 d . . .
H1 H 0.6803 0.5913 0.5242 0.043 Uiso 1 1 calc R . .
C3 C 0.9241(7) 0.4920(4) 0.3506(3) 0.0279(11) Uani 1 1 d . . .
H3 H 0.9848 0.4675 0.3045 0.033 Uiso 1 1 calc R . .
N2 N 1.0183(5) 0.5313(4) 0.4140(3) 0.0305(9) Uani 1 1 d . . .
 
 
_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 2.344(4) 4_645 ?
Ag1 N2 2.342(4) 4_745 ?
Ag1 N4 2.488(4) . ?
Cl1 O1 1.397(5) . ?
Cl1 O3 1.426(5) . ?
Cl1 O2 1.437(4) . ?
Cl1 O4 1.442(6) . ?
S1 C9 1.773(5) . ?
S1 C8 1.785(5) . ?
N4 C7 1.325(7) . ?
N4 C6 1.328(7) . ?
N3 C8 1.317(7) . ?
N3 C5 1.344(6) . ?
C6 C5 1.396(6) . ?
C6 H6 0.9300 . ?
C9 N5 1.327(6) . ?
C9 C10 1.398(7) . ?
C8 C7 1.389(7) . ?
N6 C11 1.328(8) . ?
N6 C10 1.325(7) . ?
N5 C12 1.332(8) . ?
C7 H7 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.385(10) . ?
C11 H11 0.9300 . ?
C5 S2 1.775(5) . ?
C12 H12 0.9300 . ?
S2 C4 1.771(5) . ?
C4 N1 1.335(6) . ?
C4 C3 1.396(7) . ?
N1 C1 1.341(7) . ?
N1 Ag1 2.344(4) 4_655 ?
C2 N2 1.311(7) . ?
C2 C1 1.382(7) . ?
C2 H2 0.9300 . ?
C1 H1 0.9300 . ?
C3 N2 1.347(7) . ?
C3 H3 0.9300 . ?
N2 Ag1 2.342(4) 4_755 ?
 
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 171.59(14) 4_645 4_745 ?
N1 Ag1 N4 98.40(16) 4_645 . ?
N2 Ag1 N4 89.64(17) 4_745 . ?
O1 Cl1 O3 111.3(5) . . ?
O1 Cl1 O2 111.3(3) . . ?
O3 Cl1 O2 109.1(3) . . ?
O1 Cl1 O4 110.1(5) . . ?
O3 Cl1 O4 105.1(4) . . ?
O2 Cl1 O4 109.8(4) . . ?
C9 S1 C8 105.6(2) . . ?
C7 N4 C6 117.2(4) . . ?
C7 N4 Ag1 120.0(3) . . ?
C6 N4 Ag1 122.3(3) . . ?
C8 N3 C5 115.9(4) . . ?
N4 C6 C5 121.1(4) . . ?
N4 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
N5 C9 C10 121.4(5) . . ?
N5 C9 S1 113.6(4) . . ?
C10 C9 S1 124.8(4) . . ?
N3 C8 C7 122.7(5) . . ?
N3 C8 S1 122.0(4) . . ?
C7 C8 S1 115.3(4) . . ?
C11 N6 C10 116.2(5) . . ?
C9 N5 C12 116.9(5) . . ?
N4 C7 C8 121.3(5) . . ?
N4 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
N6 C10 C9 121.8(5) . . ?
N6 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
N6 C11 C12 122.5(6) . . ?
N6 C11 H11 118.7 . . ?
C12 C11 H11 118.7 . . ?
N3 C5 C6 121.7(4) . . ?
N3 C5 S2 119.3(3) . . ?
C6 C5 S2 118.9(4) . . ?
N5 C12 C11 121.1(6) . . ?
N5 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C4 S2 C5 100.6(2) . . ?
N1 C4 C3 121.3(5) . . ?
N1 C4 S2 118.6(4) . . ?
C3 C4 S2 120.1(4) . . ?
C4 N1 C1 116.7(5) . . ?
C4 N1 Ag1 118.2(3) . 4_655 ?
C1 N1 Ag1 124.6(4) . 4_655 ?
N2 C2 C1 122.9(5) . . ?
N2 C2 H2 118.5 . . ?
C1 C2 H2 118.5 . . ?
N1 C1 C2 121.3(5) . . ?
N1 C1 H1 119.4 . . ?
C2 C1 H1 119.4 . . ?
N2 C3 C4 121.3(5) . . ?
N2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C2 N2 C3 116.5(5) . . ?
C2 N2 Ag1 125.0(4) . 4_755 ?
C3 N2 Ag1 118.5(4) . 4_755 ?
 
loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion_publ_flag
N1 Ag1 N4 C7 113.1(5) 4_645 . . . ?
N2 Ag1 N4 C7 -69.4(5) 4_745 . . . ?
N1 Ag1 N4 C6 -75.0(5) 4_645 . . . ?
N2 Ag1 N4 C6 102.5(5) 4_745 . . . ?
C7 N4 C6 C5 -2.3(9) . . . . ?
Ag1 N4 C6 C5 -174.5(4) . . . . ?
C8 S1 C9 N5 133.2(4) . . . . ?
C8 S1 C9 C10 -52.1(5) . . . . ?
C5 N3 C8 C7 -0.8(8) . . . . ?
C5 N3 C8 S1 178.0(4) . . . . ?
C9 S1 C8 N3 19.6(5) . . . . ?
C9 S1 C8 C7 -161.5(4) . . . . ?
C10 C9 N5 C12 2.1(9) . . . . ?
S1 C9 N5 C12 177.1(5) . . . . ?
C6 N4 C7 C8 -1.1(9) . . . . ?
Ag1 N4 C7 C8 171.3(4) . . . . ?
N3 C8 C7 N4 2.8(9) . . . . ?
S1 C8 C7 N4 -176.1(5) . . . . ?
C11 N6 C10 C9 0.2(9) . . . . ?
N5 C9 C10 N6 -2.3(9) . . . . ?
S1 C9 C10 N6 -176.7(5) . . . . ?
C10 N6 C11 C12 2.1(10) . . . . ?
C8 N3 C5 C6 -2.7(8) . . . . ?
C8 N3 C5 S2 176.4(4) . . . . ?
N4 C6 C5 N3 4.4(9) . . . . ?
N4 C6 C5 S2 -174.7(5) . . . . ?
C9 N5 C12 C11 0.1(10) . . . . ?
N6 C11 C12 N5 -2.3(11) . . . . ?
N3 C5 S2 C4 17.9(5) . . . . ?
C6 C5 S2 C4 -163.0(5) . . . . ?
C5 S2 C4 N1 -112.8(4) . . . . ?
C5 S2 C4 C3 68.4(5) . . . . ?
C3 C4 N1 C1 -0.3(8) . . . . ?
S2 C4 N1 C1 -179.1(4) . . . . ?
C3 C4 N1 Ag1 171.7(4) . . . 4_655 ?
S2 C4 N1 Ag1 -7.1(5) . . . 4_655 ?
C4 N1 C1 C2 -1.0(8) . . . . ?
Ag1 N1 C1 C2 -172.4(4) 4_655 . . . ?
N2 C2 C1 N1 1.2(10) . . . . ?
N1 C4 C3 N2 1.5(9) . . . . ?
S2 C4 C3 N2 -179.8(4) . . . . ?
C1 C2 N2 C3 0.0(8) . . . . ?
C1 C2 N2 Ag1 -179.9(5) . . . 4_755 ?
C4 C3 N2 C2 -1.3(8) . . . . ?
C4 C3 N2 Ag1 178.7(4) . . . 4_755 ?
 
_diffrn_measured_fraction_theta_max    1.000
_diffrn_reflns_theta_full              27.96
_diffrn_measured_fraction_theta_full   1.000
_refine_diff_density_max    0.601
_refine_diff_density_min   -0.644
_refine_diff_density_rms    0.136



#======END


 
data_2
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C36 H28 Ag2 Cl2 N18 O10 S6'
_chemical_formula_weight          1351.76
 
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            monoclinic
_symmetry_space_group_name_H-M    P21
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y+1/2, -z'
 
_cell_length_a                    17.3212(8)
_cell_length_b                    8.3276(4)
_cell_length_c                    17.9892(9)
_cell_angle_alpha                 90.00
_cell_angle_beta                  111.9220(10)
_cell_angle_gamma                 90.00
_cell_volume                      2407.2(2)
_cell_formula_units_Z             2
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
 
_exptl_crystal_description        plate
_exptl_crystal_colour             yellow
_exptl_crystal_size_max           0.35
_exptl_crystal_size_mid           0.30
_exptl_crystal_size_min           0.08
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.865
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1348
_exptl_absorpt_coefficient_mu     1.261
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_correction_T_min   0.657
_exptl_absorpt_correction_T_max   0.884
_exptl_absorpt_process_details    'SADABS'
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       293(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   ?
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             35169
_diffrn_reflns_av_R_equivalents   0.1220
_diffrn_reflns_av_sigmaI/netI     0.1229
_diffrn_reflns_limit_h_min        -22
_diffrn_reflns_limit_h_max        22
_diffrn_reflns_limit_k_min        -9
_diffrn_reflns_limit_k_max        10
_diffrn_reflns_limit_l_min        -23
_diffrn_reflns_limit_l_max        23
_diffrn_reflns_theta_min          1.22
_diffrn_reflns_theta_max          27.91
_reflns_number_total              11142
_reflns_number_gt                 8774
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        'APEX2(Bruker, 2003)'
_computing_cell_refinement        'SAINT(Bruker, 2001)'
_computing_data_reduction         'APEX2(Bruker, 2003)'
_computing_structure_solution     ?
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[σ²(Fo²)+(0.0801P)²+0.0000P] where P=(Fo²+2Fc²)/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    0.12(3)
_refine_ls_number_reflns          11142
_refine_ls_number_parameters      680
_refine_ls_number_restraints      9
_refine_ls_R_factor_all           0.0906
_refine_ls_R_factor_gt            0.0652
_refine_ls_wR_factor_ref          0.1753
_refine_ls_wR_factor_gt           0.1515
_refine_ls_goodness_of_fit_ref    1.046
_refine_ls_restrained_S_all       1.045
_refine_ls_shift/su_max           0.001
_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 0.75126(4) 0.92170(8) 0.66539(4) 0.03151(17) Uani 1 1 d . . .
Ag2 Ag 1.28664(4) 1.16008(8) 0.83951(4) 0.03143(17) Uani 1 1 d . . .
Cl1 Cl 1.27735(13) 1.1903(2) 0.64374(11) 0.0275(4) Uani 1 1 d . . .
Cl2 Cl 0.74429(13) 0.8844(3) 0.87389(11) 0.0294(4) Uani 1 1 d . . .
S1 S 0.48537(13) 0.6106(2) 0.39843(11) 0.0249(4) Uani 1 1 d . . .
S2 S 0.70883(14) 0.1370(3) 0.50989(13) 0.0341(5) Uani 1 1 d . . .
S3 S 0.87888(13) 0.8395(3) 0.57896(11) 0.0271(4) Uani 1 1 d . . .
S4 S 0.98074(15) 1.4557(3) 0.63390(13) 0.0339(5) Uani 1 1 d . . .
S5 S 1.26732(14) 0.9554(3) 0.97727(12) 0.0320(5) Uani 1 1 d . . .
S6 S 1.50944(12) 0.5189(2) 1.10930(10) 0.0231(4) Uani 1 1 d . . .
C1 C 0.6022(5) 0.7398(10) 0.5345(5) 0.0228(16) Uani 1 1 d . . .
H1 H 0.6165 0.8041 0.4994 0.027 Uiso 1 1 calc R . .
C2 C 0.6205(5) 0.6592(11) 0.6604(4) 0.0258(16) Uani 1 1 d . . .
H2 H 0.6476 0.6664 0.7157 0.031 Uiso 1 1 calc R . .
C3 C 0.5577(5) 0.5476(11) 0.6295(4) 0.0263(17) Uani 1 1 d . . .
H3 H 0.5439 0.4817 0.6644 0.032 Uiso 1 1 calc R . .
C4 C 0.5385(4) 0.6290(9) 0.5035(4) 0.0176(14) Uani 1 1 d . . .
C5 C 0.5376(4) 0.4394(10) 0.3829(4) 0.0212(15) Uani 1 1 d . . .
C6 C 0.5144(6) 0.3749(11) 0.3062(5) 0.0299(19) Uani 1 1 d . . .
H6 H 0.4693 0.4190 0.2648 0.036 Uiso 1 1 calc R . .
C7 C 0.6182(6) 0.1894(11) 0.3530(5) 0.0299(19) Uani 1 1 d . . .
H7 H 0.6499 0.1066 0.3444 0.036 Uiso 1 1 calc R . .
C8 C 0.6367(5) 0.2479(10) 0.4303(5) 0.0228(16) Uani 1 1 d . . .
C9 C 0.7437(5) 0.2735(11) 0.5918(5) 0.0282(18) Uani 1 1 d . . .
C10 C 0.7595(5) 0.4342(12) 0.5864(5) 0.0324(18) Uani 1 1 d . . .
H10 H 0.7470 0.4790 0.5358 0.039 Uiso 1 1 calc R . .
C11 C 0.8098(6) 0.4528(12) 0.7220(5) 0.039(2) Uani 1 1 d . . .
H11 H 0.8335 0.5122 0.7689 0.047 Uiso 1 1 calc R . .
C12 C 0.7945(7) 0.2953(13) 0.7278(6) 0.043(2) Uani 1 1 d . . .
H12 H 0.8075 0.2501 0.7783 0.051 Uiso 1 1 calc R . .
C13 C 0.9403(5) 0.8865(12) 0.8096(5) 0.035(2) Uani 1 1 d . . .
H13 H 0.9137 0.9031 0.8454 0.041 Uiso 1 1 calc R . .
C14 C 1.0260(5) 0.8708(12) 0.8392(5) 0.034(2) Uani 1 1 d . . .
H14 H 1.0550 0.8791 0.8942 0.040 Uiso 1 1 calc R . .
C15 C 1.0230(5) 0.8344(10) 0.7146(5) 0.0232(16) Uani 1 1 d . . .
H15 H 1.0498 0.8135 0.6795 0.028 Uiso 1 1 calc R . .
C16 C 0.9368(4) 0.8538(9) 0.6836(4) 0.0200(15) Uani 1 1 d . . .
C17 C 0.9033(5) 1.0293(10) 0.5479(4) 0.0226(16) Uani 1 1 d . . .
C18 C 0.8819(5) 1.0516(13) 0.4657(5) 0.033(2) Uani 1 1 d . . .
H18 H 0.8618 0.9656 0.4307 0.040 Uiso 1 1 calc R . .
C19 C 0.9189(6) 1.3123(11) 0.4899(5) 0.0309(19) Uani 1 1 d . . .
H19 H 0.9223 1.4156 0.4717 0.037 Uiso 1 1 calc R . .
C20 C 0.9441(5) 1.2865(10) 0.5709(5) 0.0235(16) Uani 1 1 d . . .
C21 C 1.0315(5) 1.3703(10) 0.7313(5) 0.0285(18) Uani 1 1 d . . .
C22 C 1.0953(5) 1.2623(10) 0.7464(5) 0.0277(18) Uani 1 1 d . . .
H22 H 1.1069 1.2210 0.7036 0.033 Uiso 1 1 calc R . .
C23 C 1.1213(6) 1.2794(12) 0.8795(5) 0.035(2) Uani 1 1 d . . .
H23 H 1.1523 1.2516 0.9324 0.042 Uiso 1 1 calc R . .
C24 C 1.0555(6) 1.3868(12) 0.8632(5) 0.038(2) Uani 1 1 d . . .
H24 H 1.0417 1.4251 0.9052 0.046 Uiso 1 1 calc R . .
C25 C 1.2462(5) 0.7973(10) 0.7668(4) 0.0229(16) Uani 1 1 d . . .
H25 H 1.2494 0.8395 0.7201 0.027 Uiso 1 1 calc R . .
C26 C 1.2225(5) 0.6416(12) 0.7678(5) 0.0323(19) Uani 1 1 d . . .
H26 H 1.2094 0.5805 0.7214 0.039 Uiso 1 1 calc R . .
C27 C 1.2343(5) 0.6644(12) 0.8969(4) 0.0275(16) Uani 1 1 d . . .
H27 H 1.2307 0.6208 0.9431 0.033 Uiso 1 1 calc R . .
C28 C 1.2576(5) 0.8241(10) 0.8968(4) 0.0214(15) Uani 1 1 d . . .
C29 C 1.3406(5) 0.8566(10) 1.0612(4) 0.0236(16) Uani 1 1 d . . .
C30 C 1.3495(6) 0.9116(12) 1.1368(5) 0.0346(19) Uani 1 1 d . . .
H30 H 1.3137 0.9905 1.1416 0.042 Uiso 1 1 calc R . .
C31 C 1.4568(6) 0.7389(10) 1.1921(5) 0.0269(18) Uani 1 1 d . . .
H31 H 1.4997 0.6982 1.2368 0.032 Uiso 1 1 calc R . .
C32 C 1.4450(4) 0.6786(10) 1.1169(4) 0.0195(15) Uani 1 1 d . . .
C33 C 1.4678(4) 0.4957(9) 1.0030(4) 0.0202(15) Uani 1 1 d . . .
C34 C 1.4053(4) 0.3855(9) 0.9680(4) 0.0195(15) Uani 1 1 d . . .
H34 H 1.3844 0.3268 1.0003 0.023 Uiso 1 1 calc R . .
C35 C 1.4059(5) 0.4527(10) 0.8449(4) 0.0249(17) Uani 1 1 d . . .
H35 H 1.3853 0.4417 0.7894 0.030 Uiso 1 1 calc R . .
C36 C 1.4683(6) 0.5617(11) 0.8818(5) 0.0281(18) Uani 1 1 d . . .
H36 H 1.4888 0.6227 0.8499 0.034 Uiso 1 1 calc R . .
N1 N 0.6438(4) 0.7571(8) 0.6140(4) 0.0248(15) Uani 1 1 d . . .
N2 N 0.5165(4) 0.5320(8) 0.5509(4) 0.0256(14) Uani 1 1 d . . .
N3 N 0.5964(4) 0.3711(8) 0.4459(4) 0.0200(13) Uani 1 1 d . . .
N4 N 0.5549(5) 0.2517(9) 0.2907(4) 0.0328(17) Uani 1 1 d . . .
N5 N 0.7608(5) 0.2017(10) 0.6623(4) 0.0314(17) Uani 1 1 d . . .
N6 N 0.7921(5) 0.5283(9) 0.6505(5) 0.0349(17) Uani 1 1 d . . .
N7 N 0.8949(4) 0.8786(8) 0.7320(4) 0.0257(15) Uani 1 1 d . . .
N8 N 1.0683(4) 0.8446(9) 0.7925(4) 0.0288(15) Uani 1 1 d . . .
N9 N 0.9360(4) 1.1440(8) 0.6009(3) 0.0219(13) Uani 1 1 d . . .
N10 N 0.8900(5) 1.1960(10) 0.4368(4) 0.0359(18) Uani 1 1 d . . .
N11 N 1.0115(5) 1.4365(10) 0.7885(4) 0.0334(16) Uani 1 1 d . . .
N12 N 1.1410(4) 1.2151(9) 0.8203(4) 0.0295(15) Uani 1 1 d . . .
N13 N 1.2656(4) 0.8929(9) 0.8334(4) 0.0222(14) Uani 1 1 d . . .
N14 N 1.2174(5) 0.5738(8) 0.8327(4) 0.0297(16) Uani 1 1 d . . .
N15 N 1.3880(4) 0.7385(8) 1.0507(3) 0.0193(13) Uani 1 1 d . . .
N16 N 1.4079(6) 0.8540(10) 1.2018(4) 0.0365(19) Uani 1 1 d . . .
N17 N 1.5012(5) 0.5845(8) 0.9617(4) 0.0270(15) Uani 1 1 d . . .
N18 N 1.3741(4) 0.3610(8) 0.8894(4) 0.0236(14) Uani 1 1 d . . .
O1 O 1.3026(8) 1.261(2) 0.5897(8) 0.137(7) Uani 1 1 d . . .
O2 O 1.2474(10) 1.3007(18) 0.6833(7) 0.122(6) Uani 1 1 d . . .
O3 O 1.2083(12) 1.0959(19) 0.6072(9) 0.193(10) Uani 1 1 d . . .
O4 O 1.3402(6) 1.1048(12) 0.7035(6) 0.078(3) Uani 1 1 d . . .
O5 O 0.8042(8) 0.9636(13) 0.9382(5) 0.098(4) Uani 1 1 d . . .
O6 O 0.6756(7) 0.8397(14) 0.8909(8) 0.099(4) Uani 1 1 d . . .
O7 O 0.7803(5) 0.7412(11) 0.8557(6) 0.066(2) Uani 1 1 d D . .
O8 O 0.7200(8) 0.9829(12) 0.8052(5) 0.089(4) Uani 1 1 d . . .
O1W O 0.9316(6) 0.5689(11) 0.9654(6) 0.061(2) Uani 1 1 d D . .
H1A H 0.882(4) 0.611(12) 0.937(6) 0.092 Uiso 1 1 d D . .
H1B H 0.926(7) 0.461(2) 0.963(9) 0.092 Uiso 1 1 d D . .
O2W O 0.9201(7) 1.2365(11) 0.9550(7) 0.075(3) Uani 1 1 d D . .
H2A H 0.886(7) 1.152(11) 0.949(10) 0.112 Uiso 1 1 d D . .
H2B H 0.972(4) 1.200(17) 0.986(9) 0.112 Uiso 1 1 d D . .
 
 
_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 2.216(7) . ?
Ag1 N5 2.339(8) 1_565 ?
Ag1 N7 2.351(6) . ?
Ag2 N18 2.210(7) 1_565 ?
Ag2 N13 2.251(7) . ?
Ag2 N12 2.459(7) . ?
Cl1 O1 1.341(9) . ?
Cl1 O3 1.377(14) . ?
Cl1 O2 1.377(10) . ?
Cl1 O4 1.405(8) . ?
Cl2 O6 1.385(8) . ?
Cl2 O5 1.397(9) . ?
Cl2 O8 1.411(8) . ?
Cl2 O7 1.439(9) . ?
S1 C5 1.766(8) . ?
S1 C4 1.773(7) . ?
S2 C8 1.769(8) . ?
S2 C9 1.779(9) . ?
S3 C16 1.776(7) . ?
S3 C17 1.779(9) . ?
S4 C20 1.771(9) . ?
S4 C21 1.789(9) . ?
S5 C29 1.771(8) . ?
S5 C28 1.772(8) . ?
S6 C32 1.774(8) . ?
S6 C33 1.784(7) . ?
C1 N1 1.348(10) . ?
C1 C4 1.385(11) . ?
C1 H1 0.9300 . ?
C2 N1 1.333(11) . ?
C2 C3 1.380(12) . ?
C2 H2 0.9300 . ?
C3 N2 1.331(10) . ?
C3 H3 0.9300 . ?
C4 N2 1.329(10) . ?
C5 N3 1.335(10) . ?
C5 C6 1.392(10) . ?
C6 N4 1.330(12) . ?
C6 H6 0.9300 . ?
C7 N4 1.345(12) . ?
C7 C8 1.394(10) . ?
C7 H7 0.9300 . ?
C8 N3 1.328(10) . ?
C9 N5 1.332(11) . ?
C9 C10 1.377(14) . ?
C10 N6 1.334(12) . ?
C10 H10 0.9300 . ?
C11 C12 1.350(15) . ?
C11 N6 1.359(12) . ?
C11 H11 0.9300 . ?
C12 N5 1.350(12) . ?
C12 H12 0.9300 . ?
C13 N7 1.325(10) . ?
C13 C14 1.383(12) . ?
C13 H13 0.9300 . ?
C14 N8 1.323(12) . ?
C14 H14 0.9300 . ?
C15 N8 1.329(10) . ?
C15 C16 1.395(10) . ?
C15 H15 0.9300 . ?
C16 N7 1.341(10) . ?
C17 N9 1.319(10) . ?
C17 C18 1.397(11) . ?
C18 N10 1.338(13) . ?
C18 H18 0.9300 . ?
C19 N10 1.320(12) . ?
C19 C20 1.374(11) . ?
C19 H19 0.9300 . ?
C20 N9 1.333(10) . ?
C21 N11 1.322(11) . ?
C21 C22 1.371(11) . ?
C22 N12 1.329(11) . ?
C22 H22 0.9300 . ?
C23 N12 1.344(12) . ?
C23 C24 1.391(13) . ?
C23 H23 0.9300 . ?
C24 N11 1.339(11) . ?
C24 H24 0.9300 . ?
C25 C26 1.363(13) . ?
C25 N13 1.372(10) . ?
C25 H25 0.9300 . ?
C26 N14 1.330(11) . ?
C26 H26 0.9300 . ?
C27 N14 1.318(11) . ?
C27 C28 1.390(13) . ?
C27 H27 0.9300 . ?
C28 N13 1.329(10) . ?
C29 N15 1.339(11) . ?
C29 C30 1.387(10) . ?
C30 N16 1.318(12) . ?
C30 H30 0.9300 . ?
C31 N16 1.333(12) . ?
C31 C32 1.385(10) . ?
C31 H31 0.9300 . ?
C32 N15 1.328(9) . ?
C33 N17 1.324(10) . ?
C33 C34 1.379(11) . ?
C34 N18 1.327(9) . ?
C34 H34 0.9300 . ?
C35 N18 1.363(10) . ?
C35 C36 1.377(13) . ?
C35 H35 0.9300 . ?
C36 N17 1.349(10) . ?
C36 H36 0.9300 . ?
N5 Ag1 2.339(8) 1_545 ?
N18 Ag2 2.210(7) 1_545 ?
O1W H1A 0.898(19) . ?
O1W H1B 0.905(18) . ?
O2W H2A 0.90(2) . ?
O2W H2B 0.91(2) . ?
 
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 N5 131.5(3) . 1_565 ?
N1 Ag1 N7 133.0(2) . . ?
N5 Ag1 N7 95.4(2) 1_565 . ?
N18 Ag2 N13 147.4(2) 1_565 . ?
N18 Ag2 N12 115.3(2) 1_565 . ?
N13 Ag2 N12 92.2(2) . . ?
O1 Cl1 O3 111.4(10) . . ?
O1 Cl1 O2 111.8(10) . . ?
O3 Cl1 O2 101.6(12) . . ?
O1 Cl1 O4 114.0(7) . . ?
O3 Cl1 O4 111.3(9) . . ?
O2 Cl1 O4 106.0(7) . . ?
O6 Cl2 O5 112.2(8) . . ?
O6 Cl2 O8 110.5(8) . . ?
O5 Cl2 O8 109.7(7) . . ?
O6 Cl2 O7 107.9(7) . . ?
O5 Cl2 O7 109.1(7) . . ?
O8 Cl2 O7 107.2(6) . . ?
C5 S1 C4 98.4(3) . . ?
C8 S2 C9 104.8(4) . . ?
C16 S3 C17 99.6(4) . . ?
C20 S4 C21 103.8(4) . . ?
C29 S5 C28 103.2(4) . . ?
C32 S6 C33 98.6(3) . . ?
N1 C1 C4 121.9(7) . . ?
N1 C1 H1 119.1 . . ?
C4 C1 H1 119.1 . . ?
N1 C2 C3 122.5(7) . . ?
N1 C2 H2 118.8 . . ?
C3 C2 H2 118.8 . . ?
N2 C3 C2 121.5(7) . . ?
N2 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
N2 C4 C1 121.5(7) . . ?
N2 C4 S1 118.2(6) . . ?
C1 C4 S1 120.3(6) . . ?
N3 C5 C6 121.6(8) . . ?
N3 C5 S1 118.9(5) . . ?
C6 C5 S1 119.5(6) . . ?
N4 C6 C5 121.7(8) . . ?
N4 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
N4 C7 C8 120.6(8) . . ?
N4 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
N3 C8 C7 122.5(7) . . ?
N3 C8 S2 120.1(6) . . ?
C7 C8 S2 117.0(6) . . ?
N5 C9 C10 121.6(8) . . ?
N5 C9 S2 112.8(7) . . ?
C10 C9 S2 125.3(7) . . ?
N6 C10 C9 122.7(9) . . ?
N6 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
C12 C11 N6 122.7(9) . . ?
C12 C11 H11 118.6 . . ?
N6 C11 H11 118.6 . . ?
N5 C12 C11 121.8(9) . . ?
N5 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
N7 C13 C14 122.0(8) . . ?
N7 C13 H13 119.0 . . ?
C14 C13 H13 119.0 . . ?
N8 C14 C13 122.7(7) . . ?
N8 C14 H14 118.6 . . ?
C13 C14 H14 118.6 . . ?
N8 C15 C16 122.5(7) . . ?
N8 C15 H15 118.8 . . ?
C16 C15 H15 118.8 . . ?
N7 C16 C15 121.1(7) . . ?
N7 C16 S3 118.0(5) . . ?
C15 C16 S3 120.9(6) . . ?
N9 C17 C18 122.8(8) . . ?
N9 C17 S3 120.3(6) . . ?
C18 C17 S3 116.8(7) . . ?
N10 C18 C17 120.4(8) . . ?
N10 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
N10 C19 C20 122.5(8) . . ?
N10 C19 H19 118.8 . . ?
C20 C19 H19 118.8 . . ?
N9 C20 C19 122.0(8) . . ?
N9 C20 S4 121.1(6) . . ?
C19 C20 S4 116.8(7) . . ?
N11 C21 C22 123.1(9) . . ?
N11 C21 S4 114.9(6) . . ?
C22 C21 S4 121.3(7) . . ?
N12 C22 C21 121.7(8) . . ?
N12 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
N12 C23 C24 121.3(8) . . ?
N12 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
N11 C24 C23 121.7(8) . . ?
N11 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C26 C25 N13 121.1(7) . . ?
C26 C25 H25 119.4 . . ?
N13 C25 H25 119.4 . . ?
N14 C26 C25 122.4(8) . . ?
N14 C26 H26 118.8 . . ?
C25 C26 H26 118.8 . . ?
N14 C27 C28 121.1(7) . . ?
N14 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
N13 C28 C27 122.5(7) . . ?
N13 C28 S5 115.3(6) . . ?
C27 C28 S5 121.8(6) . . ?
N15 C29 C30 122.1(8) . . ?
N15 C29 S5 120.2(5) . . ?
C30 C29 S5 117.7(7) . . ?
N16 C30 C29 121.1(9) . . ?
N16 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
N16 C31 C32 121.2(8) . . ?
N16 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
N15 C32 C31 122.0(7) . . ?
N15 C32 S6 119.4(5) . . ?
C31 C32 S6 118.6(6) . . ?
N17 C33 C34 123.2(7) . . ?
N17 C33 S6 117.0(6) . . ?
C34 C33 S6 119.8(6) . . ?
N18 C34 C33 121.8(7) . . ?
N18 C34 H34 119.1 . . ?
C33 C34 H34 119.1 . . ?
N18 C35 C36 120.2(7) . . ?
N18 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
N17 C36 C35 123.3(8) . . ?
N17 C36 H36 118.3 . . ?
C35 C36 H36 118.3 . . ?
C2 N1 C1 115.6(7) . . ?
C2 N1 Ag1 121.3(5) . . ?
C1 N1 Ag1 122.9(5) . . ?
C4 N2 C3 117.0(7) . . ?
C8 N3 C5 116.4(6) . . ?
C6 N4 C7 116.9(7) . . ?
C9 N5 C12 116.2(9) . . ?
C9 N5 Ag1 118.5(6) . 1_545 ?
C12 N5 Ag1 124.5(6) . 1_545 ?
C10 N6 C11 114.9(8) . . ?
C13 N7 C16 116.2(7) . . ?
C13 N7 Ag1 128.9(6) . . ?
C16 N7 Ag1 114.8(5) . . ?
C14 N8 C15 115.6(7) . . ?
C17 N9 C20 115.7(6) . . ?
C19 N10 C18 116.5(7) . . ?
C21 N11 C24 115.8(8) . . ?
C22 N12 C23 116.3(7) . . ?
C22 N12 Ag2 113.1(6) . . ?
C23 N12 Ag2 120.9(6) . . ?
C28 N13 C25 115.4(7) . . ?
C28 N13 Ag2 116.8(5) . . ?
C25 N13 Ag2 126.8(5) . . ?
C27 N14 C26 117.4(8) . . ?
C32 N15 C29 116.0(6) . . ?
C30 N16 C31 117.4(7) . . ?
C33 N17 C36 114.9(7) . . ?
C34 N18 C35 116.5(7) . . ?
C34 N18 Ag2 119.6(5) . 1_545 ?
C35 N18 Ag2 123.5(5) . 1_545 ?
H1A O1W H1B 107(3) . . ?
H2A O2W H2B 106(3) . . ?
 
loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion_publ_flag
N1 C2 C3 N2 -0.2(13) . . . . ?
N1 C1 C4 N2 -1.3(12) . . . . ?
N1 C1 C4 S1 180.0(6) . . . . ?
C5 S1 C4 N2 -78.7(7) . . . . ?
C5 S1 C4 C1 100.1(7) . . . . ?
C4 S1 C5 N3 0.9(7) . . . . ?
C4 S1 C5 C6 178.2(7) . . . . ?
N3 C5 C6 N4 -6.6(13) . . . . ?
S1 C5 C6 N4 176.1(7) . . . . ?
N4 C7 C8 N3 -3.4(13) . . . . ?
N4 C7 C8 S2 169.6(7) . . . . ?
C9 S2 C8 N3 -25.8(8) . . . . ?
C9 S2 C8 C7 161.1(6) . . . . ?
C8 S2 C9 N5 146.7(6) . . . . ?
C8 S2 C9 C10 -39.0(8) . . . . ?
N5 C9 C10 N6 -0.5(13) . . . . ?
S2 C9 C10 N6 -174.4(6) . . . . ?
N6 C11 C12 N5 0.5(17) . . . . ?
N7 C13 C14 N8 -1.0(16) . . . . ?
N8 C15 C16 N7 -2.3(13) . . . . ?
N8 C15 C16 S3 179.9(7) . . . . ?
C17 S3 C16 N7 105.9(6) . . . . ?
C17 S3 C16 C15 -76.3(7) . . . . ?
C16 S3 C17 N9 -15.7(7) . . . . ?
C16 S3 C17 C18 167.7(6) . . . . ?
N9 C17 C18 N10 -3.6(13) . . . . ?
S3 C17 C18 N10 172.9(7) . . . . ?
N10 C19 C20 N9 -4.4(14) . . . . ?
N10 C19 C20 S4 -179.6(7) . . . . ?
C21 S4 C20 N9 19.1(7) . . . . ?
C21 S4 C20 C19 -165.7(7) . . . . ?
C20 S4 C21 N11 -132.4(7) . . . . ?
C20 S4 C21 C22 57.2(8) . . . . ?
N11 C21 C22 N12 1.0(14) . . . . ?
S4 C21 C22 N12 170.5(7) . . . . ?
N12 C23 C24 N11 -3.2(15) . . . . ?
N13 C25 C26 N14 -0.5(13) . . . . ?
N14 C27 C28 N13 -1.3(12) . . . . ?
N14 C27 C28 S5 171.5(6) . . . . ?
C29 S5 C28 N13 -129.8(6) . . . . ?
C29 S5 C28 C27 57.0(7) . . . . ?
C28 S5 C29 N15 16.2(8) . . . . ?
C28 S5 C29 C30 -167.0(7) . . . . ?
N15 C29 C30 N16 2.9(14) . . . . ?
S5 C29 C30 N16 -173.8(8) . . . . ?
N16 C31 C32 N15 4.0(13) . . . . ?
N16 C31 C32 S6 -177.1(7) . . . . ?
C33 S6 C32 N15 -0.4(7) . . . . ?
C33 S6 C32 C31 -179.4(7) . . . . ?
C32 S6 C33 N17 88.4(6) . . . . ?
C32 S6 C33 C34 -93.4(6) . . . . ?
N17 C33 C34 N18 0.0(12) . . . . ?
S6 C33 C34 N18 -178.1(6) . . . . ?
N18 C35 C36 N17 0.0(13) . . . . ?
C3 C2 N1 C1 -0.2(12) . . . . ?
C3 C2 N1 Ag1 -175.3(6) . . . . ?
C4 C1 N1 C2 0.9(11) . . . . ?
C4 C1 N1 Ag1 175.9(6) . . . . ?
N5 Ag1 N1 C2 -120.0(6) 1_565 . . . ?
N7 Ag1 N1 C2 65.7(7) . . . . ?
N5 Ag1 N1 C1 65.3(7) 1_565 . . . ?
N7 Ag1 N1 C1 -109.0(6) . . . . ?
C1 C4 N2 C3 0.8(11) . . . . ?
S1 C4 N2 C3 179.6(6) . . . . ?
C2 C3 N2 C4 -0.1(12) . . . . ?
C7 C8 N3 C5 -1.3(11) . . . . ?
S2 C8 N3 C5 -174.1(6) . . . . ?
C6 C5 N3 C8 6.1(11) . . . . ?
S1 C5 N3 C8 -176.6(6) . . . . ?
C5 C6 N4 C7 1.7(12) . . . . ?
C8 C7 N4 C6 3.1(12) . . . . ?
C10 C9 N5 C12 -0.2(12) . . . . ?
S2 C9 N5 C12 174.4(7) . . . . ?
C10 C9 N5 Ag1 -170.4(6) . . . 1_545 ?
S2 C9 N5 Ag1 4.2(8) . . . 1_545 ?
C11 C12 N5 C9 0.1(15) . . . . ?
C11 C12 N5 Ag1 169.8(8) . . . 1_545 ?
C9 C10 N6 C11 1.1(12) . . . . ?
C12 C11 N6 C10 -1.1(14) . . . . ?
C14 C13 N7 C16 0.3(13) . . . . ?
C14 C13 N7 Ag1 -174.5(7) . . . . ?
C15 C16 N7 C13 1.3(12) . . . . ?
S3 C16 N7 C13 179.2(7) . . . . ?
C15 C16 N7 Ag1 176.8(6) . . . . ?
S3 C16 N7 Ag1 -5.3(8) . . . . ?
N1 Ag1 N7 C13 -102.0(8) . . . . ?
N5 Ag1 N7 C13 82.4(8) 1_565 . . . ?
N1 Ag1 N7 C16 83.2(6) . . . . ?
N5 Ag1 N7 C16 -92.5(6) 1_565 . . . ?
C13 C14 N8 C15 0.1(14) . . . . ?
C16 C15 N8 C14 1.5(13) . . . . ?
C18 C17 N9 C20 2.9(11) . . . . ?
S3 C17 N9 C20 -173.4(6) . . . . ?
C19 C20 N9 C17 0.9(11) . . . . ?
S4 C20 N9 C17 175.9(6) . . . . ?
C20 C19 N10 C18 3.7(13) . . . . ?
C17 C18 N10 C19 0.1(13) . . . . ?
C22 C21 N11 C24 -2.7(13) . . . . ?
S4 C21 N11 C24 -172.8(7) . . . . ?
C23 C24 N11 C21 3.7(14) . . . . ?
C21 C22 N12 C23 -0.2(13) . . . . ?
C21 C22 N12 Ag2 -146.6(7) . . . . ?
C24 C23 N12 C22 1.3(13) . . . . ?
C24 C23 N12 Ag2 144.9(8) . . . . ?
N18 Ag2 N12 C22 95.3(6) 1_565 . . . ?
N13 Ag2 N12 C22 -102.8(6) . . . . ?
N18 Ag2 N12 C23 -49.4(8) 1_565 . . . ?
N13 Ag2 N12 C23 112.6(7) . . . . ?
C27 C28 N13 C25 2.3(11) . . . . ?
S5 C28 N13 C25 -170.9(5) . . . . ?
C27 C28 N13 Ag2 171.9(6) . . . . ?
S5 C28 N13 Ag2 -1.3(7) . . . . ?
C26 C25 N13 C28 -1.4(11) . . . . ?
C26 C25 N13 Ag2 -169.8(6) . . . . ?
N18 Ag2 N13 C28 74.7(7) 1_565 . . . ?
N12 Ag2 N13 C28 -74.0(5) . . . . ?
N18 Ag2 N13 C25 -117.1(7) 1_565 . . . ?
N12 Ag2 N13 C25 94.3(6) . . . . ?
C28 C27 N14 C26 -0.8(12) . . . . ?
C25 C26 N14 C27 1.6(13) . . . . ?
C31 C32 N15 C29 -2.4(11) . . . . ?
S6 C32 N15 C29 178.7(6) . . . . ?
C30 C29 N15 C32 -0.9(12) . . . . ?
S5 C29 N15 C32 175.7(6) . . . . ?
C29 C30 N16 C31 -1.3(14) . . . . ?
C32 C31 N16 C30 -2.0(13) . . . . ?
C34 C33 N17 C36 1.2(11) . . . . ?
S6 C33 N17 C36 179.4(6) . . . . ?
C35 C36 N17 C33 -1.2(12) . . . . ?
C33 C34 N18 C35 -1.3(11) . . . . ?
C33 C34 N18 Ag2 171.7(5) . . . 1_545 ?
C36 C35 N18 C34 1.3(11) . . . . ?
C36 C35 N18 Ag2 -171.4(6) . . . 1_545 ?
 
_diffrn_measured_fraction_theta_max    1.000
_diffrn_reflns_theta_full              27.91
_diffrn_measured_fraction_theta_full   1.000
_refine_diff_density_max    0.813
_refine_diff_density_min   -0.994
_refine_diff_density_rms    0.186


