#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/07/1100701.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_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 108.144(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   13.277(5)
_cell_length_b                   15.822(5)
_cell_length_c                   14.031(5)
_cell_measurement_reflns_used    5731
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.06
_cell_volume                     2800.9(17)
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1632
_diffrn_reflns_av_sigmaI/netI    0.4216
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20290
_diffrn_reflns_theta_full        26.35
_diffrn_reflns_theta_max         26.35
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    1.598
_exptl_absorpt_correction_T_max  0.8523
_exptl_absorpt_correction_T_min  0.7366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.10
_refine_diff_density_max         9.069
_refine_diff_density_min         -3.616
_refine_diff_density_rms         0.876
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.291
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5731
_refine_ls_number_restraints     216
_refine_ls_restrained_S_all      1.269
_refine_ls_R_factor_all          0.3282
_refine_ls_R_factor_gt           0.1869
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5071
_refine_ls_wR_factor_ref         0.5275
_reflns_number_gt                1631
_reflns_number_total             5731
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1100701
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'
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_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'
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) . . ?
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) . ?
