#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1100701.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_1100701
_chemical_formula_sum  'C24 H24 Ag2 N6 O6 S2'
_chemical_formula_weight          772.35
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  P2(1)/c
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'
 'Ag'  'Ag'  -0.8971   1.1015
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting            Monoclinic
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                    13.277(5)
_cell_length_b                    15.822(5)
_cell_length_c                    14.031(5)
_cell_angle_alpha                 90.000(5)
_cell_angle_beta                  108.144(5)
_cell_angle_gamma                 90.000(5)
_cell_volume                      2800.9(17)
_cell_formula_units_Z             4
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     5731
_cell_measurement_theta_min       2.06
_cell_measurement_theta_max       26.35
_exptl_crystal_description        plate
_exptl_crystal_colour             colourless
_exptl_crystal_size_max           0.46
_exptl_crystal_size_mid           0.24
_exptl_crystal_size_min           0.10
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.832
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1536
_exptl_absorpt_coefficient_mu     1.598
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.7366
_exptl_absorpt_correction_T_max   0.8523
_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_%         ?
_diffrn_reflns_number             20290
_diffrn_reflns_av_R_equivalents   0.1632
_diffrn_reflns_av_sigmaI/netI     0.4216
_diffrn_reflns_limit_h_min        -12
_diffrn_reflns_limit_h_max        16
_diffrn_reflns_limit_k_min        -19
_diffrn_reflns_limit_k_max        19
_diffrn_reflns_limit_l_min        -17
_diffrn_reflns_limit_l_max        7
_diffrn_reflns_theta_min          2.06
_diffrn_reflns_theta_max          26.35
_reflns_number_total              5731
_reflns_number_gt                 1631
_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^)+(0.2000P)^2^+0.0000P] 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          5731
_refine_ls_number_parameters      363
_refine_ls_number_restraints      216
_refine_ls_R_factor_all           0.3282
_refine_ls_R_factor_gt            0.1869
_refine_ls_wR_factor_ref          0.5275
_refine_ls_wR_factor_gt           0.5071
_refine_ls_goodness_of_fit_ref    1.291
_refine_ls_restrained_S_all       1.269
_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
C1 C 0.725(3) 0.586(2) 0.145(3) 0.040(9) Uani 1 1 d U . .
H1 H 0.6731 0.6259 0.1457 0.048 Uiso 1 1 calc R . .
C2 C 0.823(3) 0.617(2) 0.150(2) 0.037(9) Uani 1 1 d U . .
H2 H 0.8339 0.6751 0.1447 0.044 Uiso 1 1 calc R . .
C3 C 0.900(3) 0.563(2) 0.164(2) 0.029(8) Uani 1 1 d U . .
H3 H 0.9688 0.5814 0.1736 0.035 Uiso 1 1 calc R . .
C4 C 0.879(2) 0.480(2) 0.163(2) 0.022(7) Uani 1 1 d U . .
H4 H 0.9328 0.4406 0.1691 0.027 Uiso 1 1 calc R . .
C5 C 0.778(3) 0.454(2) 0.154(2) 0.027(8) Uani 1 1 d U . .
C6 C 0.748(3) 0.360(2) 0.151(3) 0.043(10) Uani 1 1 d U . .
H6A H 0.8124 0.3268 0.1729 0.052 Uiso 1 1 calc R . .
H6B H 0.7116 0.3447 0.0816 0.052 Uiso 1 1 calc R . .
C7 C 0.742(3) 0.359(2) 0.353(2) 0.038(9) Uani 1 1 d U . .
H7A H 0.7095 0.3326 0.3984 0.046 Uiso 1 1 calc R . .
H7B H 0.8124 0.3341 0.3668 0.046 Uiso 1 1 calc R . .
C8 C 0.755(2) 0.4500(18) 0.376(2) 0.016(7) Uani 1 1 d U . .
C9 C 0.854(3) 0.487(2) 0.394(2) 0.037(9) Uani 1 1 d U . .
H9 H 0.9122 0.4539 0.3951 0.044 Uiso 1 1 calc R . .
C10 C 0.867(3) 0.571(2) 0.412(3) 0.047(10) Uani 1 1 d U . .
H10 H 0.9308 0.5991 0.4176 0.056 Uiso 1 1 calc R . .
C11 C 0.775(3) 0.615(2) 0.419(2) 0.037(9) Uani 1 1 d U . .
H11 H 0.7785 0.6716 0.4368 0.044 Uiso 1 1 calc R . .
C12 C 0.682(3) 0.570(2) 0.401(2) 0.035(9) Uani 1 1 d U . .
H12 H 0.6235 0.6009 0.4036 0.042 Uiso 1 1 calc R . .
C13 C 0.346(3) 0.571(2) 0.393(2) 0.036(9) Uani 1 1 d U . .
H13 H 0.4061 0.6040 0.4165 0.043 Uiso 1 1 calc R . .
C14 C 0.252(3) 0.606(2) 0.385(2) 0.033(9) Uani 1 1 d U . .
H14 H 0.2470 0.6632 0.3957 0.040 Uiso 1 1 calc R . .
C15 C 0.164(3) 0.556(2) 0.363(2) 0.039(9) Uani 1 1 d U . .
H15 H 0.0987 0.5793 0.3608 0.046 Uiso 1 1 calc R . .
C16 C 0.170(3) 0.475(2) 0.343(2) 0.036(9) Uani 1 1 d U . .
H16 H 0.1095 0.4422 0.3294 0.043 Uiso 1 1 calc R . .
C17 C 0.268(3) 0.437(2) 0.342(3) 0.043(10) Uani 1 1 d U . .
C18 C 0.281(2) 0.347(2) 0.317(2) 0.031(8) Uani 1 1 d U . .
H18A H 0.2130 0.3265 0.2747 0.037 Uiso 1 1 calc R . .
H18B H 0.2986 0.3145 0.3788 0.037 Uiso 1 1 calc R . .
C19 C 0.314(3) 0.356(2) 0.131(2) 0.037(9) Uani 1 1 d U . .
H19A H 0.3579 0.3398 0.0899 0.044 Uiso 1 1 calc R . .
H19B H 0.2472 0.3261 0.1047 0.044 Uiso 1 1 calc R . .
C20 C 0.290(3) 0.455(2) 0.115(3) 0.048(11) Uani 1 1 d U . .
C21 C 0.189(3) 0.484(2) 0.100(2) 0.034(9) Uani 1 1 d U . .
H21 H 0.1325 0.4469 0.0927 0.040 Uiso 1 1 calc R . .
C2A C 0.177(3) 0.564(3) 0.097(3) 0.054(11) Uani 1 1 d U . .
H22 H 0.1091 0.5847 0.0857 0.065 Uiso 1 1 calc R . .
C23 C 0.257(3) 0.621(2) 0.108(2) 0.038(9) Uani 1 1 d U . .
H23 H 0.2451 0.6792 0.1065 0.045 Uiso 1 1 calc R . .
C24 C 0.357(3) 0.587(2) 0.121(2) 0.040(9) Uani 1 1 d U . .
H24 H 0.4135 0.6232 0.1246 0.048 Uiso 1 1 calc R . .
N1 N 0.696(2) 0.5074(17) 0.1385(18) 0.028(7) Uani 1 1 d U . .
N2 N 0.666(2) 0.4887(18) 0.3786(19) 0.032(7) Uani 1 1 d U . .
N3 N 0.357(2) 0.491(2) 0.367(2) 0.047(9) Uani 1 1 d U . .
N4 N 0.374(2) 0.5044(17) 0.1275(19) 0.026(6) Uani 1 1 d U . .
S3 S 0.6649(8) 0.3307(6) 0.2252(7) 0.040(3) Uani 1 1 d . . .
S4 S 0.3773(7) 0.3199(6) 0.2557(7) 0.039(2) Uani 1 1 d . . .
Ag1 Ag 0.5146(2) 0.43279(19) 0.3525(2) 0.0409(10) Uani 1 1 d . . .
Ag2 Ag 0.5382(2) 0.4571(2) 0.1491(2) 0.0447(10) Uani 1 1 d . . .
O23 O 0.449(2) 0.2811(16) 0.5258(19) 0.056(8) Uani 1 1 d U . .
O22 O 0.506(2) 0.1592(17) 0.4982(17) 0.049(7) Uani 1 1 d U . .
O21 O 0.5743(18) 0.2684(15) 0.4606(18) 0.047(7) Uani 1 1 d U . .
N22 N 0.511(2) 0.2373(19) 0.4977(19) 0.031(7) Uani 1 1 d U . .
N11 N 0.004(2) 0.274(2) 0.071(2) 0.045(8) Uani 1 1 d U . .
O11 O 0.050(3) 0.298(2) 0.163(2) 0.092(11) Uani 1 1 d U . .
O12 O 0.049(2) 0.2955(16) 0.009(2) 0.058(8) Uani 1 1 d U . .
O13 O -0.074(2) 0.2260(17) 0.0530(19) 0.059(8) Uani 1 1 d U . .
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
C1 0.038(12) 0.043(13) 0.042(12) -0.002(9) 0.015(9) 0.003(9)
C2 0.036(12) 0.037(13) 0.036(12) -0.002(9) 0.007(9) -0.002(9)
C3 0.029(11) 0.027(12) 0.031(11) 0.001(8) 0.009(9) 0.000(9)
C4 0.019(10) 0.024(11) 0.025(11) -0.005(8) 0.010(8) -0.002(8)
C5 0.029(11) 0.024(12) 0.024(11) -0.004(8) 0.004(8) -0.003(9)
C6 0.042(13) 0.044(13) 0.046(13) 0.007(9) 0.017(9) -0.005(9)
C7 0.037(12) 0.039(13) 0.041(12) 0.006(9) 0.016(9) -0.001(9)
C8 0.019(10) 0.018(11) 0.013(9) -0.010(8) 0.008(8) -0.001(8)
C9 0.036(12) 0.039(13) 0.034(12) 0.004(9) 0.009(9) -0.002(9)
C10 0.048(13) 0.047(14) 0.044(13) 0.000(9) 0.013(9) 0.000(9)
C11 0.039(12) 0.032(12) 0.035(12) 0.004(9) 0.005(9) -0.003(9)
C12 0.040(12) 0.035(12) 0.031(11) 0.013(9) 0.010(9) 0.000(9)
C13 0.036(12) 0.031(12) 0.040(12) 0.000(9) 0.009(9) -0.002(9)
C14 0.036(12) 0.035(12) 0.032(11) -0.004(9) 0.014(9) 0.001(9)
C15 0.037(12) 0.038(13) 0.040(12) -0.002(9) 0.013(9) 0.002(9)
C16 0.031(12) 0.038(13) 0.039(12) -0.001(9) 0.009(9) -0.002(9)
C17 0.041(12) 0.048(13) 0.044(12) -0.002(9) 0.020(9) -0.004(9)
C18 0.031(11) 0.032(12) 0.027(11) 0.006(8) 0.006(9) -0.005(9)
C19 0.037(12) 0.036(13) 0.037(12) 0.006(9) 0.012(9) -0.004(9)
C20 0.045(13) 0.048(14) 0.052(13) 0.000(9) 0.014(9) -0.002(9)
C21 0.034(12) 0.036(12) 0.031(11) 0.006(9) 0.009(9) -0.005(9)
C2A 0.055(14) 0.053(14) 0.054(14) -0.003(9) 0.017(9) 0.004(9)
C23 0.039(12) 0.034(13) 0.038(12) -0.003(9) 0.009(9) 0.004(9)
C24 0.044(12) 0.037(13) 0.040(12) -0.002(9) 0.016(9) -0.003(9)
N1 0.029(10) 0.031(11) 0.023(10) 0.003(8) 0.007(8) -0.005(8)
N2 0.034(10) 0.034(11) 0.032(10) 0.000(8) 0.019(8) 0.003(8)
N3 0.043(11) 0.046(12) 0.050(12) -0.007(9) 0.012(9) 0.001(9)
N4 0.023(10) 0.026(10) 0.031(10) 0.010(8) 0.010(8) 0.000(8)
S3 0.045(6) 0.040(7) 0.040(6) 0.000(5) 0.018(5) -0.012(5)
S4 0.034(6) 0.040(7) 0.041(6) 0.004(5) 0.008(5) -0.004(5)
Ag1 0.0208(15) 0.063(2) 0.0423(17) -0.0061(16) 0.0144(13) 0.0034(15)
Ag2 0.0226(16) 0.066(2) 0.0431(18) -0.0112(16) 0.0072(13) 0.0058(15)
O23 0.057(14) 0.051(15) 0.066(14) -0.007(11) 0.026(12) 0.022(12)
O22 0.059(14) 0.058(15) 0.036(12) -0.002(11) 0.023(11) -0.006(12)
O21 0.047(13) 0.046(14) 0.058(14) -0.002(11) 0.030(11) -0.019(11)
N22 0.034(10) 0.027(11) 0.033(10) 0.004(8) 0.014(8) -0.003(8)
N11 0.044(11) 0.049(12) 0.041(11) -0.005(9) 0.014(9) 0.001(9)
O11 0.082(17) 0.114(19) 0.087(17) -0.014(14) 0.038(14) -0.014(14)
O12 0.053(14) 0.057(15) 0.065(14) 0.019(12) 0.018(12) -0.015(12)
O13 0.052(14) 0.059(15) 0.072(15) -0.015(12) 0.030(12) -0.018(12)
_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 1.30(4) . ?
C1 C2 1.37(4) . ?
C2 C3 1.31(4) . ?
C3 C4 1.34(4) . ?
C4 C5 1.37(4) . ?
C5 N1 1.35(4) . ?
C5 C6 1.53(4) . ?
C6 S3 1.80(3) . ?
C7 C8 1.48(4) . ?
C7 S3 1.82(3) . ?
C8 N2 1.33(4) . ?
C8 C9 1.39(4) . ?
C9 C10 1.36(5) . ?
C10 C11 1.43(5) . ?
C11 C12 1.37(4) . ?
C12 N2 1.33(4) . ?
C13 N3 1.33(4) . ?
C13 C14 1.33(4) . ?
C14 C15 1.36(4) . ?
C15 C16 1.31(4) . ?
C16 C17 1.43(5) . ?
C17 N3 1.41(4) . ?
C17 C18 1.50(5) . ?
C18 S4 1.79(3) . ?
C19 C20 1.60(5) . ?
C19 S4 1.79(3) . ?
C20 N4 1.33(4) . ?
C20 C21 1.37(5) . ?
C21 C2A 1.28(4) . ?
C2A C23 1.37(5) . ?
C23 C24 1.40(4) . ?
C24 N4 1.33(4) . ?
N1 Ag2 2.29(3) . ?
N2 Ag1 2.13(3) . ?
N3 Ag1 2.35(3) . ?
N4 Ag2 2.23(3) . ?
S3 Ag2 2.617(10) . ?
S4 Ag1 2.611(10) . ?
Ag1 Ag2 2.991(4) . ?
O23 N22 1.24(3) . ?
O22 N22 1.24(3) . ?
O21 N22 1.22(3) . ?
N11 O13 1.24(3) . ?
N11 O12 1.25(3) . ?
N11 O11 1.30(4) . ?
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 127(3) . . ?
C3 C2 C1 117(4) . . ?
C2 C3 C4 120(3) . . ?
C3 C4 C5 119(3) . . ?
N1 C5 C4 123(3) . . ?
N1 C5 C6 114(3) . . ?
C4 C5 C6 123(3) . . ?
C5 C6 S3 116(2) . . ?
C8 C7 S3 116(2) . . ?
N2 C8 C9 126(3) . . ?
N2 C8 C7 115(3) . . ?
C9 C8 C7 119(3) . . ?
C10 C9 C8 121(3) . . ?
C9 C10 C11 115(4) . . ?
C12 C11 C10 119(3) . . ?
N2 C12 C11 128(3) . . ?
N3 C13 C14 123(3) . . ?
C13 C14 C15 120(4) . . ?
C16 C15 C14 120(3) . . ?
C15 C16 C17 122(3) . . ?
N3 C17 C16 116(3) . . ?
N3 C17 C18 119(3) . . ?
C16 C17 C18 125(3) . . ?
C17 C18 S4 120(2) . . ?
C20 C19 S4 117(2) . . ?
N4 C20 C21 125(4) . . ?
N4 C20 C19 116(3) . . ?
C21 C20 C19 119(3) . . ?
C2A C21 C20 116(4) . . ?
C21 C2A C23 125(4) . . ?
C2A C23 C24 115(4) . . ?
N4 C24 C23 122(3) . . ?
C1 N1 C5 113(3) . . ?
C1 N1 Ag2 126(2) . . ?
C5 N1 Ag2 119(2) . . ?
C12 N2 C8 112(3) . . ?
C12 N2 Ag1 121(2) . . ?
C8 N2 Ag1 127(2) . . ?
C13 N3 C17 119(3) . . ?
C13 N3 Ag1 125(2) . . ?
C17 N3 Ag1 116(2) . . ?
C24 N4 C20 117(3) . . ?
C24 N4 Ag2 119(2) . . ?
C20 N4 Ag2 124(2) . . ?
C6 S3 C7 104.4(16) . . ?
C6 S3 Ag2 89.9(12) . . ?
C7 S3 Ag2 108.1(12) . . ?
C19 S4 C18 101.9(16) . . ?
C19 S4 Ag1 109.3(12) . . ?
C18 S4 Ag1 94.3(11) . . ?
N2 Ag1 N3 130.0(11) . . ?
N2 Ag1 S4 147.7(7) . . ?
N3 Ag1 S4 79.5(8) . . ?
N2 Ag1 Ag2 74.7(7) . . ?
N3 Ag1 Ag2 113.2(7) . . ?
S4 Ag1 Ag2 81.7(2) . . ?
N4 Ag2 N1 138.4(10) . . ?
N4 Ag2 S3 142.0(7) . . ?
N1 Ag2 S3 78.9(7) . . ?
N4 Ag2 Ag1 77.6(6) . . ?
N1 Ag2 Ag1 118.5(6) . . ?
S3 Ag2 Ag1 76.0(2) . . ?
O21 N22 O23 122(3) . . ?
O21 N22 O22 117(3) . . ?
O23 N22 O22 121(3) . . ?
O13 N11 O12 125(3) . . ?
O13 N11 O11 120(3) . . ?
O12 N11 O11 115(3) . . ?
_diffrn_measured_fraction_theta_max    0.969
_diffrn_reflns_theta_full              26.35
_diffrn_measured_fraction_theta_full   0.969
_refine_diff_density_max    9.069
_refine_diff_density_min   -3.616
_refine_diff_density_rms    0.876
_cod_database_code 1100701