#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1100702.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_1100702
_chemical_formula_sum  'C18 H18 Ag Cl N4 O4 S2'
_chemical_formula_weight          561.80
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            Triclinic
_symmetry_space_group_name_H-M    P-1
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
_cell_length_a                    8.371(5)
_cell_length_b                    10.844(5)
_cell_length_c                    13.407(5)
_cell_angle_alpha                 66.954(5)
_cell_angle_beta                  80.260(5)
_cell_angle_gamma                 73.600(5)
_cell_volume                      1072.0(9)
_cell_formula_units_Z             2
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     4302
_cell_measurement_theta_min       2.15
_cell_measurement_theta_max       26.45
_exptl_crystal_description        irregular-block
_exptl_crystal_colour             'pale-yellow'
_exptl_crystal_size_max           0.84
_exptl_crystal_size_mid           0.36
_exptl_crystal_size_min           0.21
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.741
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              564
_exptl_absorpt_coefficient_mu     1.293
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.5003
_exptl_absorpt_correction_T_max   0.7622
_exptl_absorpt_process_details    'SADABS (sheldrick 1996)'
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71069
_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_%         none
_diffrn_reflns_number             13364
_diffrn_reflns_av_R_equivalents   0.0274
_diffrn_reflns_av_sigmaI/netI     0.0174
_diffrn_reflns_limit_h_min        -10
_diffrn_reflns_limit_h_max        10
_diffrn_reflns_limit_k_min        -9
_diffrn_reflns_limit_k_max        13
_diffrn_reflns_limit_l_min        -16
_diffrn_reflns_limit_l_max        16
_diffrn_reflns_theta_min          2.15
_diffrn_reflns_theta_max          26.45
_reflns_number_total              4302
_reflns_number_gt                 3983
_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^)+(0.0528P)^2^+0.7913P] 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_number_reflns          4302
_refine_ls_number_parameters      294
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0331
_refine_ls_R_factor_gt            0.0310
_refine_ls_wR_factor_ref          0.0865
_refine_ls_wR_factor_gt           0.0851
_refine_ls_goodness_of_fit_ref    1.046
_refine_ls_restrained_S_all       1.046
_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 0.05356(2) 0.80167(2) 0.306790(15) 0.04381(9) Uani 1 1 d . . .
Cl1 Cl 0.43093(7) 1.19224(7) 0.19462(5) 0.03960(15) Uani 1 1 d . . .
O11 O 0.2576(4) 1.2029(6) 0.1881(4) 0.1363(19) Uani 1 1 d . . .
O12 O 0.4449(7) 1.2256(5) 0.2833(3) 0.0939(15) Uani 0.844(6) 1 d P . .
O13 O 0.5055(5) 1.0428(4) 0.2280(3) 0.0778(11) Uani 0.844(6) 1 d P . .
O14 O 0.5033(5) 1.2668(4) 0.0958(3) 0.0869(13) Uani 0.844(6) 1 d P . .
O21 O 0.404(3) 1.1069(19) 0.1636(18) 0.073(6) Uani 0.156(6) 1 d P . .
O22 O 0.310(3) 1.284(2) 0.226(3) 0.110(12) Uani 0.156(6) 1 d P . .
O23 O 0.596(4) 1.154(3) 0.232(2) 0.118(9) Uiso 0.156(6) 1 d P . .
S1 S -0.21172(7) 0.75228(6) 0.44071(5) 0.03230(14) Uani 1 1 d . . .
S2 S 0.35235(7) 0.74892(7) 0.20844(5) 0.03720(15) Uani 1 1 d . . .
N1 N 0.1732(2) 0.6277(2) 0.50164(17) 0.0315(4) Uani 1 1 d . . .
N2 N 0.0118(2) 0.95421(19) 0.41412(16) 0.0315(4) Uani 1 1 d . . .
N3 N 0.0288(3) 0.6446(2) 0.20838(18) 0.0366(5) Uani 1 1 d . . .
N4 N 0.0172(3) 0.9597(2) 0.11120(16) 0.0340(4) Uani 1 1 d . . .
C1 C 0.3271(3) 0.6356(3) 0.5116(2) 0.0359(5) Uani 1 1 d . . .
H1 H 0.4101 0.6244 0.4580 0.043 Uiso 1 1 calc R . .
C2 C 0.3688(3) 0.6594(3) 0.5969(2) 0.0393(6) Uani 1 1 d . . .
H2 H 0.4771 0.6636 0.6004 0.047 Uiso 1 1 calc R . .
C3 C 0.2463(4) 0.6769(3) 0.6770(2) 0.0426(6) Uani 1 1 d . . .
H3 H 0.2702 0.6938 0.7351 0.051 Uiso 1 1 calc R . .
C4 C 0.0866(3) 0.6684(3) 0.6684(2) 0.0358(5) Uani 1 1 d . . .
H4 H 0.0020 0.6789 0.7213 0.043 Uiso 1 1 calc R . .
C5 C 0.0544(3) 0.6440(2) 0.57978(18) 0.0274(4) Uani 1 1 d . . .
C6 C -0.1184(3) 0.6339(2) 0.5674(2) 0.0320(5) Uani 1 1 d . . .
H6A H -0.1924 0.6504 0.6272 0.038 Uiso 1 1 calc R . .
H6B H -0.1114 0.5404 0.5737 0.038 Uiso 1 1 calc R . .
C7 C -0.2715(3) 0.9141(3) 0.4633(2) 0.0353(5) Uani 1 1 d . . .
H7A H -0.3275 0.9856 0.4008 0.042 Uiso 1 1 calc R . .
H7B H -0.3508 0.9053 0.5260 0.042 Uiso 1 1 calc R . .
C8 C -0.1272(3) 0.9591(2) 0.48163(19) 0.0304(5) Uani 1 1 d . . .
C9 C 0.1368(3) 0.9952(2) 0.4332(2) 0.0320(5) Uani 1 1 d . . .
H9 H 0.2339 0.9930 0.3878 0.038 Uiso 1 1 calc R . .
C10 C -0.1252(3) 0.6606(3) 0.1814(2) 0.0426(6) Uani 1 1 d . . .
H10 H -0.2138 0.6672 0.2327 0.051 Uiso 1 1 calc R . .
C11 C -0.1594(4) 0.6679(3) 0.0820(3) 0.0494(7) Uani 1 1 d . . .
H11 H -0.2683 0.6805 0.0663 0.059 Uiso 1 1 calc R . .
C12 C -0.0282(5) 0.6562(4) 0.0065(3) 0.0626(9) Uani 1 1 d . . .
H12 H -0.0470 0.6612 -0.0616 0.075 Uiso 1 1 calc R . .
C13 C 0.1325(4) 0.6366(3) 0.0333(2) 0.0507(7) Uani 1 1 d . . .
H13 H 0.2230 0.6262 -0.0161 0.061 Uiso 1 1 calc R . .
C14 C 0.1568(3) 0.6328(2) 0.1341(2) 0.0338(5) Uani 1 1 d . . .
C15 C 0.3299(3) 0.6152(3) 0.1658(2) 0.0407(6) Uani 1 1 d . . .
H15A H 0.4089 0.6123 0.1044 0.049 Uiso 1 1 calc R . .
H15B H 0.3596 0.5269 0.2246 0.049 Uiso 1 1 calc R . .
C16 C 0.3241(3) 0.8990(3) 0.0841(2) 0.0370(5) Uani 1 1 d . . .
H16A H 0.3506 0.9735 0.0959 0.044 Uiso 1 1 calc R . .
H16B H 0.4040 0.8776 0.0283 0.044 Uiso 1 1 calc R . .
C17 C 0.1518(3) 0.9506(2) 0.04141(19) 0.0304(5) Uani 1 1 d . . .
C18 C -0.1332(3) 1.0092(2) 0.06900(19) 0.0348(5) Uani 1 1 d . . .
H18 H -0.2284 1.0167 0.1154 0.042 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 0.03737(13) 0.07352(17) 0.02544(12) -0.02329(10) 0.00675(8) -0.01811(10)
Cl1 0.0323(3) 0.0612(4) 0.0290(3) -0.0236(3) 0.0005(2) -0.0078(3)
O11 0.0536(18) 0.215(5) 0.102(3) -0.020(3) -0.0216(19) -0.019(3)
O12 0.126(4) 0.131(3) 0.065(2) -0.064(2) 0.012(2) -0.061(3)
O13 0.076(2) 0.068(2) 0.083(3) -0.0320(18) 0.014(2) -0.0129(17)
O14 0.095(3) 0.089(2) 0.0503(18) -0.0132(16) 0.0416(17) -0.0271(19)
O21 0.086(13) 0.064(11) 0.112(15) -0.070(12) 0.009(11) -0.036(10)
O22 0.097(17) 0.110(16) 0.17(3) -0.121(19) 0.097(18) -0.052(14)
S1 0.0258(3) 0.0461(3) 0.0311(3) -0.0194(2) 0.0004(2) -0.0114(2)
S2 0.0281(3) 0.0574(4) 0.0253(3) -0.0107(3) -0.0023(2) -0.0149(3)
N1 0.0275(9) 0.0326(10) 0.0316(10) -0.0127(8) -0.0018(8) -0.0018(7)
N2 0.0312(10) 0.0272(9) 0.0308(10) -0.0096(8) 0.0062(8) -0.0051(8)
N3 0.0325(10) 0.0402(11) 0.0347(11) -0.0092(9) -0.0023(8) -0.0112(9)
N4 0.0368(11) 0.0336(10) 0.0262(9) -0.0098(8) 0.0063(8) -0.0066(8)
C1 0.0255(11) 0.0389(12) 0.0381(13) -0.0132(10) -0.0009(10) -0.0015(9)
C2 0.0305(12) 0.0434(13) 0.0403(14) -0.0091(11) -0.0091(10) -0.0081(10)
C3 0.0497(15) 0.0485(14) 0.0334(13) -0.0139(11) -0.0098(11) -0.0145(12)
C4 0.0393(13) 0.0391(12) 0.0282(12) -0.0121(10) 0.0029(10) -0.0115(10)
C5 0.0280(11) 0.0231(10) 0.0280(11) -0.0074(8) -0.0007(8) -0.0048(8)
C6 0.0306(11) 0.0314(11) 0.0326(12) -0.0105(9) 0.0040(9) -0.0105(9)
C7 0.0241(11) 0.0372(12) 0.0400(13) -0.0141(10) 0.0005(9) -0.0020(9)
C8 0.0273(11) 0.0232(10) 0.0333(12) -0.0073(9) 0.0029(9) -0.0022(8)
C9 0.0286(11) 0.0272(10) 0.0354(12) -0.0118(9) 0.0088(9) -0.0054(9)
C10 0.0349(13) 0.0405(13) 0.0503(16) -0.0105(12) -0.0062(11) -0.0128(11)
C11 0.0515(16) 0.0427(14) 0.0584(18) -0.0122(13) -0.0225(14) -0.0157(12)
C12 0.087(3) 0.068(2) 0.0440(17) -0.0202(15) -0.0195(17) -0.0266(19)
C13 0.0618(18) 0.0545(17) 0.0402(15) -0.0217(13) 0.0030(13) -0.0180(14)
C14 0.0389(13) 0.0253(10) 0.0338(12) -0.0062(9) -0.0013(10) -0.0095(9)
C15 0.0322(12) 0.0376(13) 0.0433(14) -0.0081(11) 0.0010(11) -0.0064(10)
C16 0.0337(12) 0.0420(13) 0.0344(13) -0.0103(10) 0.0064(10) -0.0181(10)
C17 0.0342(12) 0.0244(10) 0.0300(11) -0.0086(9) 0.0052(9) -0.0091(9)
C18 0.0351(12) 0.0344(12) 0.0270(11) -0.0089(9) 0.0087(9) -0.0061(9)
_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 N2 2.509(2) . ?
Ag1 N4 2.523(2) . ?
Ag1 N3 2.596(2) . ?
Ag1 S2 2.6436(14) . ?
Ag1 S1 2.6480(12) . ?
Cl1 O21 1.237(12) . ?
Cl1 O22 1.348(16) . ?
Cl1 O14 1.393(3) . ?
Cl1 O12 1.403(3) . ?
Cl1 O11 1.437(4) . ?
Cl1 O23 1.44(3) . ?
Cl1 O13 1.474(4) . ?
O11 O22 1.37(2) . ?
O11 O21 1.451(19) . ?
O12 O22 1.33(3) . ?
O12 O23 1.50(3) . ?
O13 O21 1.18(2) . ?
O13 O23 1.61(3) . ?
S1 C7 1.814(3) . ?
S1 C6 1.822(3) . ?
S2 C16 1.810(3) . ?
S2 C15 1.818(3) . ?
N1 C5 1.346(3) . ?
N1 C1 1.347(3) . ?
N2 C9 1.342(3) . ?
N2 C8 1.350(3) . ?
N3 C10 1.344(3) . ?
N3 C14 1.348(3) . ?
N4 C17 1.345(3) . ?
N4 C18 1.347(3) . ?
C1 C2 1.384(4) . ?
C2 C3 1.385(4) . ?
C3 C4 1.393(4) . ?
C4 C5 1.396(3) . ?
C5 C6 1.522(3) . ?
C7 C8 1.511(3) . ?
C8 C9 1.395(3) 2_576 ?
C9 C8 1.395(3) 2_576 ?
C10 C11 1.378(4) . ?
C11 C12 1.376(5) . ?
C12 C13 1.388(5) . ?
C13 C14 1.383(4) . ?
C14 C15 1.519(4) . ?
C16 C17 1.514(4) . ?
C17 C18 1.393(3) 2_575 ?
C18 C17 1.393(3) 2_575 ?
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
N2 Ag1 N4 106.47(7) . . ?
N2 Ag1 N3 167.51(7) . . ?
N4 Ag1 N3 75.20(7) . . ?
N2 Ag1 S2 116.73(5) . . ?
N4 Ag1 S2 75.80(5) . . ?
N3 Ag1 S2 75.75(5) . . ?
N2 Ag1 S1 75.13(5) . . ?
N4 Ag1 S1 119.92(6) . . ?
N3 Ag1 S1 93.21(5) . . ?
S2 Ag1 S1 158.33(3) . . ?
O21 Cl1 O22 124.1(15) . . ?
O21 Cl1 O14 96.2(10) . . ?
O22 Cl1 O14 106.8(11) . . ?
O21 Cl1 O12 146.9(11) . . ?
O22 Cl1 O12 57.7(15) . . ?
O14 Cl1 O12 115.4(3) . . ?
O21 Cl1 O11 65.2(10) . . ?
O22 Cl1 O11 59.0(12) . . ?
O14 Cl1 O11 112.1(3) . . ?
O12 Cl1 O11 108.1(3) . . ?
O21 Cl1 O23 113.0(16) . . ?
O22 Cl1 O23 119.2(18) . . ?
O14 Cl1 O23 84.6(12) . . ?
O12 Cl1 O23 63.5(12) . . ?
O11 Cl1 O23 163.3(12) . . ?
O21 Cl1 O13 50.7(11) . . ?
O22 Cl1 O13 141.1(11) . . ?
O14 Cl1 O13 112.0(2) . . ?
O12 Cl1 O13 104.8(3) . . ?
O11 Cl1 O13 103.4(3) . . ?
O23 Cl1 O13 67.1(11) . . ?
O22 O11 Cl1 57.3(9) . . ?
O22 O11 O21 107.9(12) . . ?
Cl1 O11 O21 50.7(6) . . ?
O22 O12 Cl1 59.1(7) . . ?
O22 O12 O23 116.6(13) . . ?
Cl1 O12 O23 59.5(11) . . ?
O21 O13 Cl1 54.2(6) . . ?
O21 O13 O23 105.3(13) . . ?
Cl1 O13 O23 55.4(10) . . ?
O13 O21 Cl1 75.1(11) . . ?
O13 O21 O11 120.1(14) . . ?
Cl1 O21 O11 64.1(7) . . ?
O12 O22 Cl1 63.2(12) . . ?
O12 O22 O11 116.7(16) . . ?
Cl1 O22 O11 63.7(7) . . ?
Cl1 O23 O12 57.0(11) . . ?
Cl1 O23 O13 57.4(11) . . ?
O12 O23 O13 94.3(16) . . ?
C7 S1 C6 101.34(12) . . ?
C7 S1 Ag1 97.09(8) . . ?
C6 S1 Ag1 102.32(8) . . ?
C16 S2 C15 102.19(13) . . ?
C16 S2 Ag1 98.93(9) . . ?
C15 S2 Ag1 99.52(9) . . ?
C5 N1 C1 117.5(2) . . ?
C9 N2 C8 116.9(2) . . ?
C9 N2 Ag1 123.08(15) . . ?
C8 N2 Ag1 116.81(16) . . ?
C10 N3 C14 117.7(2) . . ?
C10 N3 Ag1 115.66(18) . . ?
C14 N3 Ag1 112.32(16) . . ?
C17 N4 C18 116.9(2) . . ?
C17 N4 Ag1 116.56(16) . . ?
C18 N4 Ag1 121.75(15) . . ?
N1 C1 C2 123.8(2) . . ?
C1 C2 C3 118.7(2) . . ?
C2 C3 C4 118.4(2) . . ?
C3 C4 C5 119.5(2) . . ?
N1 C5 C4 122.2(2) . . ?
N1 C5 C6 116.6(2) . . ?
C4 C5 C6 121.1(2) . . ?
C5 C6 S1 115.61(16) . . ?
C8 C7 S1 114.19(16) . . ?
N2 C8 C9 120.3(2) . 2_576 ?
N2 C8 C7 118.8(2) . . ?
C9 C8 C7 120.8(2) 2_576 . ?
N2 C9 C8 122.7(2) . 2_576 ?
N3 C10 C11 123.8(3) . . ?
C12 C11 C10 118.2(3) . . ?
C11 C12 C13 119.1(3) . . ?
C14 C13 C12 119.3(3) . . ?
N3 C14 C13 121.9(3) . . ?
N3 C14 C15 116.9(2) . . ?
C13 C14 C15 121.2(3) . . ?
C14 C15 S2 115.20(18) . . ?
C17 C16 S2 116.11(16) . . ?
N4 C17 C18 120.5(2) . 2_575 ?
N4 C17 C16 119.1(2) . . ?
C18 C17 C16 120.4(2) 2_575 . ?
N4 C18 C17 122.6(2) . 2_575 ?
_diffrn_measured_fraction_theta_max    0.972
_diffrn_reflns_theta_full              26.45
_diffrn_measured_fraction_theta_full   0.972
_refine_diff_density_max    0.634
_refine_diff_density_min   -0.819
_refine_diff_density_rms    0.080
_cod_database_code 1100702