#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:24:02 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179448 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/45/4334513.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_4334513
loop_
_publ_author_name
'Bonnie O. Leung'
'Farideh Jalilehvand'
'Vicky Mah'
'Masood Parvez'
'Qiao Wu'
_publ_contact_author
;
'Jalilehvand, Farideh'
Department of Chemistry
The University of Calgary
2500 University Drive NW
Calgary
Alberta
Canada 
T2N 1N4
;
_publ_contact_author_email       ' faridehj@ucalgary.ca '
_publ_contact_author_fax         ' 403-289-9488 '
_publ_contact_author_phone       ' (403) 220-3855 '
_publ_section_title
;
 Silver(I) Complex Formation with Cysteine, Penicillamine, and Glutathione
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4593
_journal_page_last               4602
_journal_paper_doi               10.1021/ic400192c
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         '8(C5 H10 Ag N O2 S), 8(H2 O)'
_chemical_formula_sum            'C40 H96 Ag8 N8 O24 S8'
_chemical_formula_weight         2192.72
_chemical_name_common            'silver(I)penicillaminato hydrate'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                95.315(14)
_cell_angle_beta                 104.618(19)
_cell_angle_gamma                113.660(18)
_cell_formula_units_Z            1
_cell_length_a                   11.632(3)
_cell_length_b                   12.699(4)
_cell_length_c                   13.603(5)
_cell_measurement_reflns_used    8055
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     1737.7(10)
_computing_cell_refinement       'HKL DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al., 1991)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius APEX2 CCD'
_diffrn_measurement_method       ' ω and φ scans '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1667
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14980
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         3.12
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.520
_exptl_absorpt_correction_T_max  0.9513
_exptl_absorpt_correction_T_min  0.8238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV: (Blessing, 1997)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.095
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.152
_refine_diff_density_min         -1.160
_refine_diff_density_rms         0.228
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.05(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     841
_refine_ls_number_reflns         14980
_refine_ls_number_restraints     630
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1488
_refine_ls_R_factor_gt           0.0619
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0400P)²+2.6000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1247
_reflns_number_gt                8941
_reflns_number_total             14980
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400192c_si_002_1.cif
_cod_data_source_block           Compound_II
_cod_database_code               4334513
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
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
Ag1 Ag 0.06557(13) 0.59972(13) 0.39068(11) 0.0271(3) Uani 1 1 d D
S1 S 0.0297(3) 0.5236(3) 0.2149(3) 0.0228(8) Uani 1 1 d D
O1 O 0.1090(8) 0.3884(8) 0.0597(7) 0.031(2) Uani 1 1 d D
O2 O 0.2851(8) 0.5134(8) 0.0249(8) 0.037(2) Uani 1 1 d D
N1 N 0.1934(9) 0.6740(8) 0.0006(8) 0.024(3) Uani 1 1 d D
H1AN H 0.1630 0.7296 0.0051 0.036 Uiso 1 1 calc R
H1BN H 0.1734 0.6413 -0.0675 0.036 Uiso 1 1 calc R
H1CN H 0.2827 0.7082 0.0315 0.036 Uiso 1 1 calc R
C1 C 0.1506(9) 0.6366(9) 0.1675(8) 0.025(3) Uani 1 1 d D
C2 C 0.1290(10) 0.5799(8) 0.0549(7) 0.017(3) Uani 1 1 d D
H2 H 0.0351 0.5418 0.0205 0.020 Uiso 1 1 d R
C3 C 0.1809(10) 0.4875(9) 0.0468(9) 0.018(3) Uani 1 1 d D
C4 C 0.1175(12) 0.7422(9) 0.1669(10) 0.026(3) Uani 1 1 d D
H4A H 0.1773 0.8027 0.1424 0.031 Uiso 1 1 d R
H4B H 0.1246 0.7730 0.2365 0.031 Uiso 1 1 d R
H4C H 0.0285 0.7161 0.1221 0.031 Uiso 1 1 d R
C5 C 0.2911(9) 0.6767(11) 0.2388(9) 0.024(3) Uani 1 1 d D
H5A H 0.3556 0.7342 0.2153 0.029 Uiso 1 1 d R
H5B H 0.3083 0.6089 0.2413 0.029 Uiso 1 1 d R
H5C H 0.2964 0.7101 0.3070 0.029 Uiso 1 1 d R
Ag2 Ag 0.89767(13) 0.51425(13) 0.54844(12) 0.0311(3) Uani 1 1 d D
S2 S 1.1115(3) 0.6724(3) 0.5689(3) 0.0246(8) Uani 1 1 d D
O3 O 1.2187(8) 1.0538(7) 0.7580(7) 0.028(2) Uani 1 1 d D
O4 O 1.0049(8) 0.9578(8) 0.7452(8) 0.032(2) Uani 1 1 d D
N2 N 1.2369(9) 0.8464(9) 0.7768(7) 0.024(3) Uani 1 1 d D
H2AN H 1.2424 0.8671 0.8443 0.035 Uiso 1 1 calc R
H2BN H 1.3089 0.8998 0.7642 0.035 Uiso 1 1 calc R
H2CN H 1.2342 0.7737 0.7647 0.035 Uiso 1 1 calc R
C6 C 1.0966(10) 0.8111(8) 0.5901(8) 0.023(3) Uani 1 1 d D
C7 C 1.1128(10) 0.8444(10) 0.7057(7) 0.023(3) Uani 1 1 d D
H7 H 1.0383 0.7820 0.7153 0.027 Uiso 1 1 d R
C8 C 1.1120(10) 0.9628(9) 0.7403(9) 0.020(3) Uani 1 1 d D
C9 C 0.9613(10) 0.7978(12) 0.5255(10) 0.033(4) Uani 1 1 d D
H9A H 0.9575 0.8718 0.5385 0.039 Uiso 1 1 d R
H9B H 0.8924 0.7387 0.5440 0.039 Uiso 1 1 d R
H9C H 0.9496 0.7750 0.4531 0.039 Uiso 1 1 d R
C10 C 1.2022(11) 0.9057(10) 0.5559(10) 0.028(3) Uani 1 1 d D
H10A H 1.1939 0.9778 0.5673 0.034 Uiso 1 1 d R
H10B H 1.1894 0.8815 0.4835 0.034 Uiso 1 1 d R
H10C H 1.2887 0.9180 0.5966 0.034 Uiso 1 1 d R
Ag3 Ag 0.60118(13) 0.52567(13) 0.53060(12) 0.0306(3) Uani 1 1 d D
S3 S 0.6725(3) 0.3727(3) 0.5147(3) 0.0243(8) Uani 1 1 d D
O5 O 0.9073(8) 0.5098(8) 0.7812(7) 0.038(3) Uani 1 1 d D
O6 O 0.7857(9) 0.6056(8) 0.7272(7) 0.038(2) Uani 1 1 d D
N3 N 0.6833(9) 0.3541(8) 0.8197(7) 0.021(2) Uani 1 1 d D
H3AN H 0.6096 0.2857 0.8094 0.032 Uiso 1 1 calc R
H3BN H 0.6892 0.4085 0.8716 0.032 Uiso 1 1 calc R
H3CN H 0.7563 0.3408 0.8377 0.032 Uiso 1 1 calc R
C11 C 0.6507(9) 0.3055(8) 0.6277(7) 0.019(3) Uani 1 1 d D
C12 C 0.6746(10) 0.3994(9) 0.7207(8) 0.025(3) Uani 1 1 d D
H12 H 0.6000 0.4172 0.7041 0.031 Uiso 1 1 d R
C13 C 0.8007(10) 0.5153(9) 0.7458(10) 0.026(3) Uani 1 1 d D
C14 C 0.7452(10) 0.2484(10) 0.6545(9) 0.023(3) Uani 1 1 d D
H14A H 0.7339 0.2139 0.7134 0.028 Uiso 1 1 d R
H14B H 0.8346 0.3078 0.6716 0.028 Uiso 1 1 d R
H14C H 0.7267 0.1884 0.5964 0.028 Uiso 1 1 d R
C15 C 0.5077(10) 0.2081(11) 0.5923(11) 0.034(4) Uani 1 1 d D
H15A H 0.4919 0.1700 0.6485 0.041 Uiso 1 1 d R
H15B H 0.4926 0.1510 0.5331 0.041 Uiso 1 1 d R
H15C H 0.4488 0.2438 0.5739 0.041 Uiso 1 1 d R
Ag4 Ag 0.27316(13) 0.51725(13) 0.52968(12) 0.0297(3) Uani 1 1 d D
S4 S 0.4752(3) 0.6347(3) 0.4987(3) 0.0239(8) Uani 1 1 d D
O7 O 0.6852(8) 0.9370(8) 0.8304(7) 0.028(2) Uani 1 1 d D
O8 O 0.4911(8) 0.9376(8) 0.7513(7) 0.036(2) Uani 1 1 d D
N4 N 0.5859(10) 0.7023(9) 0.7483(7) 0.025(3) Uani 1 1 d D
H4AN H 0.5594 0.6317 0.7055 0.038 Uiso 1 1 calc R
H4BN H 0.5597 0.6900 0.8056 0.038 Uiso 1 1 calc R
H4CN H 0.6757 0.7427 0.7682 0.038 Uiso 1 1 calc R
C16 C 0.5523(9) 0.7825(8) 0.5864(7) 0.019(3) Uani 1 1 d D
C17 C 0.5242(10) 0.7731(8) 0.6910(7) 0.021(3) Uani 1 1 d D
H17 H 0.4297 0.7338 0.6744 0.025 Uiso 1 1 d R
C18 C 0.5715(10) 0.8936(10) 0.7639(8) 0.025(3) Uani 1 1 d D
C19 C 0.4873(13) 0.8533(12) 0.5317(10) 0.035(4) Uani 1 1 d D
H19A H 0.5251 0.9308 0.5750 0.042 Uiso 1 1 d R
H19B H 0.3933 0.8165 0.5187 0.042 Uiso 1 1 d R
H19C H 0.5054 0.8592 0.4669 0.042 Uiso 1 1 d R
C20 C 0.7003(10) 0.8402(12) 0.6007(10) 0.036(4) Uani 1 1 d D
H20A H 0.7419 0.9168 0.6461 0.044 Uiso 1 1 d R
H20B H 0.7115 0.8478 0.5338 0.044 Uiso 1 1 d R
H20C H 0.7403 0.7924 0.6300 0.044 Uiso 1 1 d R
Ag5 Ag -0.04439(13) 0.31143(13) 0.40802(11) 0.0258(3) Uani 1 1 d D
S5 S 0.0882(3) 0.3972(3) 0.5830(3) 0.0245(8) Uani 1 1 d D
O9 O 0.4276(8) 0.4078(8) 0.8375(7) 0.033(2) Uani 1 1 d D
O10 O 0.3566(9) 0.5306(8) 0.7643(8) 0.036(2) Uani 1 1 d D
N5 N 0.1959(9) 0.2512(8) 0.8236(7) 0.023(3) Uani 1 1 d D
H5AN H 0.1118 0.1937 0.8082 0.035 Uiso 1 1 calc R
H5BN H 0.2276 0.2860 0.8925 0.035 Uiso 1 1 calc R
H5CN H 0.2482 0.2189 0.8087 0.035 Uiso 1 1 calc R
C21 C 0.1286(9) 0.2856(8) 0.6425(7) 0.018(3) Uani 1 1 d D
C22 C 0.1958(9) 0.3420(8) 0.7599(7) 0.016(3) Uani 1 1 d D
H22 H 0.1445 0.3794 0.7778 0.019 Uiso 1 1 d R
C23 C 0.3404(10) 0.4350(10) 0.7893(10) 0.029(3) Uani 1 1 d D
C24 C 0.0018(9) 0.1739(9) 0.6225(10) 0.025(3) Uani 1 1 d D
H24A H 0.0211 0.1148 0.6522 0.030 Uiso 1 1 d R
H24B H -0.0427 0.1444 0.5490 0.030 Uiso 1 1 d R
H24C H -0.0541 0.1930 0.6546 0.030 Uiso 1 1 d R
C25 C 0.2250(11) 0.2576(11) 0.5973(10) 0.027(3) Uani 1 1 d D
H25A H 0.2461 0.2004 0.6292 0.032 Uiso 1 1 d R
H25B H 0.3046 0.3289 0.6108 0.032 Uiso 1 1 d R
H25C H 0.1846 0.2272 0.5236 0.032 Uiso 1 1 d R
Ag6 Ag 0.76591(13) 0.38087(12) 0.24684(11) 0.0267(3) Uani 1 1 d D
S6 S 0.8386(3) 0.2278(3) 0.2287(3) 0.0218(8) Uani 1 1 d D
O11 O 0.5591(9) -0.1717(8) 0.0316(8) 0.044(3) Uani 1 1 d D
O12 O 0.4217(7) -0.1202(7) 0.0906(7) 0.028(2) Uani 1 1 d D
N6 N 0.7232(9) 0.0468(9) 0.0380(8) 0.024(3) Uani 1 1 d D
H6AN H 0.7811 0.1243 0.0511 0.036 Uiso 1 1 calc R
H6BN H 0.6798 0.0201 -0.0317 0.036 Uiso 1 1 calc R
H6CN H 0.7683 0.0046 0.0597 0.036 Uiso 1 1 calc R
C26 C 0.6956(9) 0.0838(8) 0.2129(8) 0.021(3) Uani 1 1 d D
C27 C 0.6258(9) 0.0328(8) 0.0946(8) 0.015(3) Uani 1 1 d D
H27 H 0.5802 0.0784 0.0702 0.018 Uiso 1 1 d R
C28 C 0.5285(9) -0.0979(9) 0.0698(9) 0.023(3) Uani 1 1 d D
C29 C 0.7437(11) 0.0026(10) 0.2668(10) 0.031(3) Uani 1 1 d D
H29A H 0.6715 -0.0717 0.2617 0.038 Uiso 1 1 d R
H29B H 0.7920 0.0398 0.3388 0.038 Uiso 1 1 d R
H29C H 0.8015 -0.0101 0.2329 0.038 Uiso 1 1 d R
C30 C 0.5994(12) 0.1034(12) 0.2628(11) 0.038(4) Uani 1 1 d D
H30A H 0.5257 0.0291 0.2548 0.045 Uiso 1 1 d R
H30B H 0.5682 0.1549 0.2300 0.045 Uiso 1 1 d R
H30C H 0.6447 0.1384 0.3356 0.045 Uiso 1 1 d R
Ag7 Ag 0.14022(13) 0.40548(13) 0.27614(12) 0.0260(3) Uani 1 1 d .
S7 S 0.6983(3) 0.5249(3) 0.3023(3) 0.0213(8) Uani 1 1 d D
O13 O 0.6572(8) 0.3692(7) 0.0530(7) 0.028(2) Uani 1 1 d D
O14 O 0.7387(8) 0.5312(7) -0.0094(7) 0.023(2) Uani 1 1 d D
N7 N 0.5495(9) 0.5906(9) 0.0162(7) 0.022(2) Uani 1 1 d D
H7AN H 0.5038 0.6234 0.0424 0.033 Uiso 1 1 calc R
H7BN H 0.4959 0.5396 -0.0457 0.033 Uiso 1 1 calc R
H7CN H 0.6207 0.6483 0.0064 0.033 Uiso 1 1 calc R
C31 C 0.6715(9) 0.6087(8) 0.2005(7) 0.016(3) Uani 1 1 d D
C32 C 0.5959(10) 0.5251(9) 0.0917(7) 0.015(3) Uani 1 1 d D
H32 H 0.5206 0.4611 0.0987 0.018 Uiso 1 1 d R
C33 C 0.6734(11) 0.4720(10) 0.0437(9) 0.026(3) Uani 1 1 d D
C34 C 0.5886(12) 0.6665(11) 0.2290(11) 0.031(3) Uani 1 1 d D
H34A H 0.5707 0.7126 0.1804 0.037 Uiso 1 1 d R
H34B H 0.6352 0.7161 0.2975 0.037 Uiso 1 1 d R
H34C H 0.5066 0.6049 0.2289 0.037 Uiso 1 1 d R
C35 C 0.8075(10) 0.7045(9) 0.2085(10) 0.024(3) Uani 1 1 d D
H35A H 0.7949 0.7489 0.1568 0.028 Uiso 1 1 d R
H35B H 0.8626 0.6689 0.1952 0.028 Uiso 1 1 d R
H35C H 0.8493 0.7560 0.2763 0.028 Uiso 1 1 d R
Ag8 Ag 0.48331(13) 0.40534(12) 0.30835(12) 0.0296(3) Uani 1 1 d D
S8 S 0.2717(3) 0.3043(3) 0.3284(3) 0.0222(8) Uani 1 1 d D
O15 O 0.0798(8) -0.0280(8) 0.0377(7) 0.033(2) Uani 1 1 d D
O16 O -0.0943(7) -0.0486(7) 0.0909(6) 0.025(2) Uani 1 1 d D
N8 N 0.1660(9) 0.2063(8) 0.0782(8) 0.021(2) Uani 1 1 d D
H8AN H 0.1054 0.1946 0.0159 0.031 Uiso 1 1 calc R
H8BN H 0.2271 0.1830 0.0677 0.031 Uiso 1 1 calc R
H8CN H 0.2069 0.2842 0.1097 0.031 Uiso 1 1 calc R
C36 C 0.1918(9) 0.1500(8) 0.2534(7) 0.019(3) Uani 1 1 d D
C37 C 0.0980(9) 0.1364(9) 0.1458(7) 0.023(3) Uani 1 1 d D
H37 H 0.0354 0.1616 0.1607 0.028 Uiso 1 1 d R
C38 C 0.0192(10) 0.0070(9) 0.0848(9) 0.025(3) Uani 1 1 d D
C39 C 0.2999(11) 0.1121(11) 0.2465(10) 0.026(3) Uani 1 1 d D
H39A H 0.2598 0.0321 0.2082 0.032 Uiso 1 1 d R
H39B H 0.3501 0.1178 0.3163 0.032 Uiso 1 1 d R
H39C H 0.3575 0.1622 0.2133 0.032 Uiso 1 1 d R
C40 C 0.1112(11) 0.0757(10) 0.3167(9) 0.027(3) Uani 1 1 d D
H40A H 0.0671 -0.0055 0.2807 0.032 Uiso 1 1 d R
H40B H 0.0468 0.1014 0.3261 0.032 Uiso 1 1 d R
H40C H 0.1708 0.0841 0.3835 0.032 Uiso 1 1 d R
O17 O 0.3863(8) 0.2279(8) 0.0157(8) 0.035(2) Uani 1 1 d D
H117 H 0.4620 0.2683 0.0163 0.053 Uiso 1 1 d D
H217 H 0.3639 0.1609 -0.0156 0.053 Uiso 1 1 d D
O18 O 0.2934(7) -0.0152(8) -0.0240(6) 0.026(2) Uani 1 1 d D
H118 H 0.2357 -0.0076 -0.0041 0.038 Uiso 1 1 d D
H218 H 0.3395 -0.0297 0.0241 0.038 Uiso 1 1 d D
O19 O 0.4990(8) 0.1412(8) -0.1583(7) 0.031(2) Uani 1 1 d D
H119 H 0.4222 0.0990 -0.1944 0.046 Uiso 1 1 d D
H219 H 0.5458 0.1170 -0.1796 0.046 Uiso 1 1 d D
O20 O 0.8274(8) 0.2780(8) -0.0146(7) 0.031(2) Uani 1 1 d D
H120 H 0.8082 0.3312 0.0014 0.046 Uiso 1 1 d D
H220 H 0.9071 0.3020 0.0142 0.046 Uiso 1 1 d D
O21 O 0.9620(8) 0.1027(7) -0.1275(7) 0.028(2) Uani 1 1 d D
H121 H 1.0144 0.0839 -0.1458 0.042 Uiso 1 1 d D
H221 H 0.8901 0.0444 -0.1474 0.042 Uiso 1 1 d D
O22 O 0.7562(7) -0.2505(7) -0.0508(7) 0.027(2) Uani 1 1 d D
H122 H 0.7800 -0.3000 -0.0318 0.040 Uiso 1 1 d D
H222 H 0.6818 -0.2698 -0.0462 0.040 Uiso 1 1 d D
O23 O 1.0174(9) -0.2417(8) -0.0943(8) 0.040(3) Uani 1 1 d D
H123 H 0.9376 -0.2743 -0.1251 0.060 Uiso 1 1 d D
H223 H 1.0390 -0.1710 -0.0784 0.060 Uiso 1 1 d D
O24 O 1.1776(9) -0.3865(9) -0.1987(8) 0.045(3) Uani 1 1 d D
H124 H 1.2272 -0.3949 -0.2288 0.067 Uiso 1 1 d D
H224 H 1.1036 -0.4403 -0.2282 0.067 Uiso 1 1 d D
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
S2 Ag1 S1 176.63(12) 1_455 .
S2 Ag1 Ag2 48.16(8) 1_455 1_455
S1 Ag1 Ag2 133.07(9) . 1_455
S2 Ag1 Ag4 70.35(8) 1_455 .
S1 Ag1 Ag4 106.33(9) . .
Ag2 Ag1 Ag4 86.01(4) 1_455 .
S2 Ag1 Ag7 130.05(9) 1_455 .
S1 Ag1 Ag7 46.81(8) . .
Ag2 Ag1 Ag7 116.80(5) 1_455 .
Ag4 Ag1 Ag7 60.50(4) . .
C1 S1 Ag1 108.5(3) . .
C1 S1 Ag7 103.7(3) . .
Ag1 S1 Ag7 87.75(11) . .
C2 N1 H1AN 109.5 . .
C2 N1 H1BN 109.5 . .
H1AN N1 H1BN 109.5 . .
C2 N1 H1CN 109.5 . .
H1AN N1 H1CN 109.5 . .
H1BN N1 H1CN 109.5 . .
C5 C1 C4 109.4(9) . .
C5 C1 C2 112.8(8) . .
C4 C1 C2 109.5(8) . .
C5 C1 S1 110.7(7) . .
C4 C1 S1 107.8(7) . .
C2 C1 S1 106.5(6) . .
N1 C2 C3 108.9(8) . .
N1 C2 C1 109.7(8) . .
C3 C2 C1 114.3(8) . .
N1 C2 H2 109.3 . .
C3 C2 H2 108.0 . .
C1 C2 H2 106.6 . .
O2 C3 O1 125.8(10) . .
O2 C3 C2 118.9(9) . .
O1 C3 C2 115.3(8) . .
C1 C4 H4A 110.6 . .
C1 C4 H4B 108.9 . .
H4A C4 H4B 109.5 . .
C1 C4 H4C 108.9 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C1 C5 H5A 112.3 . .
C1 C5 H5B 108.3 . .
H5A C5 H5B 109.5 . .
C1 C5 H5C 107.8 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
S3 Ag2 S2 172.04(12) . .
S3 Ag2 Ag1 130.46(10) . 1_655
S2 Ag2 Ag1 46.60(8) . 1_655
C6 S2 Ag1 111.1(3) . 1_655
C6 S2 Ag2 107.0(3) . .
Ag1 S2 Ag2 85.24(11) 1_655 .
C7 N2 H2AN 109.5 . .
C7 N2 H2BN 109.5 . .
H2AN N2 H2BN 109.5 . .
C7 N2 H2CN 109.5 . .
H2AN N2 H2CN 109.5 . .
H2BN N2 H2CN 109.5 . .
C9 C6 C7 108.5(8) . .
C9 C6 C10 107.5(9) . .
C7 C6 C10 112.7(9) . .
C9 C6 S2 111.8(7) . .
C7 C6 S2 107.5(6) . .
C10 C6 S2 108.9(7) . .
N2 C7 C6 112.8(8) . .
N2 C7 C8 107.5(8) . .
C6 C7 C8 115.2(8) . .
N2 C7 H7 107.8 . .
C6 C7 H7 104.2 . .
C8 C7 H7 109.1 . .
O4 C8 O3 127.3(10) . .
O4 C8 C7 116.2(9) . .
O3 C8 C7 116.6(9) . .
C6 C9 H9A 109.3 . .
C6 C9 H9B 110.1 . .
H9A C9 H9B 109.5 . .
C6 C9 H9C 109.0 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C6 C10 H10A 108.4 . .
C6 C10 H10B 110.4 . .
H10A C10 H10B 109.5 . .
C6 C10 H10C 109.6 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
S4 Ag3 S3 161.78(12) . .
S4 Ag3 Ag8 88.98(9) . .
S3 Ag3 Ag8 74.46(9) . .
C11 S3 Ag2 111.4(3) . .
C11 S3 Ag3 104.6(3) . .
Ag2 S3 Ag3 91.88(12) . .
C12 N3 H3AN 109.5 . .
C12 N3 H3BN 109.5 . .
H3AN N3 H3BN 109.5 . .
C12 N3 H3CN 109.5 . .
H3AN N3 H3CN 109.5 . .
H3BN N3 H3CN 109.5 . .
C14 C11 C15 108.5(9) . .
C14 C11 C12 111.7(8) . .
C15 C11 C12 111.0(8) . .
C14 C11 S3 109.2(7) . .
C15 C11 S3 106.2(7) . .
C12 C11 S3 110.1(6) . .
N3 C12 C13 105.9(8) . .
N3 C12 C11 111.5(8) . .
C13 C12 C11 115.6(8) . .
N3 C12 H12 109.0 . .
C13 C12 H12 108.0 . .
C11 C12 H12 106.6 . .
O5 C13 O6 126.9(10) . .
O5 C13 C12 116.1(9) . .
O6 C13 C12 116.9(9) . .
C11 C14 H14A 109.0 . .
C11 C14 H14B 109.0 . .
H14A C14 H14B 109.5 . .
C11 C14 H14C 110.4 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C11 C15 H15A 109.3 . .
C11 C15 H15B 110.7 . .
H15A C15 H15B 109.5 . .
C11 C15 H15C 108.4 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
S4 Ag4 S5 172.11(12) . .
S4 Ag4 Ag1 102.54(9) . .
S5 Ag4 Ag1 84.67(8) . .
S4 Ag4 Ag7 88.07(9) . .
S5 Ag4 Ag7 98.38(9) . .
Ag1 Ag4 Ag7 60.57(4) . .
C16 S4 Ag3 114.5(3) . .
C16 S4 Ag4 108.3(3) . .
Ag3 S4 Ag4 104.30(14) . .
C17 N4 H4AN 109.5 . .
C17 N4 H4BN 109.5 . .
H4AN N4 H4BN 109.5 . .
C17 N4 H4CN 109.5 . .
H4AN N4 H4CN 109.5 . .
H4BN N4 H4CN 109.5 . .
C19 C16 C20 109.9(9) . .
C19 C16 C17 108.7(8) . .
C20 C16 C17 112.2(8) . .
C19 C16 S4 106.3(7) . .
C20 C16 S4 108.8(7) . .
C17 C16 S4 110.7(6) . .
N4 C17 C16 110.8(8) . .
N4 C17 C18 109.0(8) . .
C16 C17 C18 113.9(8) . .
N4 C17 H17 109.9 . .
C16 C17 H17 106.5 . .
C18 C17 H17 106.5 . .
O8 C18 O7 126.5(10) . .
O8 C18 C17 116.0(9) . .
O7 C18 C17 117.4(9) . .
C16 C19 H19A 108.6 . .
C16 C19 H19B 111.4 . .
H19A C19 H19B 109.5 . .
C16 C19 H19C 108.4 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C16 C20 H20A 109.9 . .
C16 C20 H20B 108.4 . .
H20A C20 H20B 109.5 . .
C16 C20 H20C 110.1 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
S5 Ag5 S6 175.25(12) . 1_455
S5 Ag5 Ag7 106.04(9) . .
S6 Ag5 Ag7 69.60(8) 1_455 .
S5 Ag5 Ag6 132.74(9) . 1_455
S6 Ag5 Ag6 49.70(8) 1_455 1_455
Ag7 Ag5 Ag6 83.37(4) . 1_455
C21 S5 Ag5 108.9(3) . .
C21 S5 Ag4 107.7(3) . .
Ag5 S5 Ag4 90.94(12) . .
C22 N5 H5AN 109.5 . .
C22 N5 H5BN 109.5 . .
H5AN N5 H5BN 109.5 . .
C22 N5 H5CN 109.5 . .
H5AN N5 H5CN 109.5 . .
H5BN N5 H5CN 109.5 . .
C24 C21 C22 111.5(8) . .
C24 C21 C25 109.8(9) . .
C22 C21 C25 109.8(8) . .
C24 C21 S5 109.2(6) . .
C22 C21 S5 105.4(6) . .
C25 C21 S5 111.0(7) . .
N5 C22 C23 106.5(8) . .
N5 C22 C21 111.7(8) . .
C23 C22 C21 114.6(9) . .
N5 C22 H22 110.0 . .
C23 C22 H22 108.7 . .
C21 C22 H22 105.3 . .
O10 C23 O9 127.5(10) . .
O10 C23 C22 115.5(9) . .
O9 C23 C22 117.1(9) . .
C21 C24 H24A 110.3 . .
C21 C24 H24B 110.1 . .
H24A C24 H24B 109.5 . .
C21 C24 H24C 108.0 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C21 C25 H25A 110.4 . .
C21 C25 H25B 108.7 . .
H25A C25 H25B 109.5 . .
C21 C25 H25C 109.2 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
S7 Ag6 S6 167.50(11) . .
S7 Ag6 O13 92.0(2) . .
S6 Ag6 O13 99.8(2) . .
S7 Ag6 Ag5 120.99(9) . 1_655
S6 Ag6 Ag5 48.13(8) . 1_655
O13 Ag6 Ag5 146.36(18) . 1_655
C26 S6 Ag5 109.8(3) . 1_655
C26 S6 Ag6 107.9(3) . .
Ag5 S6 Ag6 82.17(11) 1_655 .
C27 N6 H6AN 109.5 . .
C27 N6 H6BN 109.5 . .
H6AN N6 H6BN 109.5 . .
C27 N6 H6CN 109.5 . .
H6AN N6 H6CN 109.5 . .
H6BN N6 H6CN 109.5 . .
C29 C26 C30 108.6(9) . .
C29 C26 C27 112.2(8) . .
C30 C26 C27 109.6(8) . .
C29 C26 S6 109.9(7) . .
C30 C26 S6 109.4(7) . .
C27 C26 S6 107.1(6) . .
N6 C27 C28 108.4(8) . .
N6 C27 C26 111.4(8) . .
C28 C27 C26 112.4(8) . .
N6 C27 H27 107.5 . .
C28 C27 H27 110.4 . .
C26 C27 H27 106.5 . .
O11 C28 O12 126.0(10) . .
O11 C28 C27 118.6(9) . .
O12 C28 C27 115.4(9) . .
C26 C29 H29A 111.7 . .
C26 C29 H29B 109.7 . .
H29A C29 H29B 109.5 . .
C26 C29 H29C 107.0 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C26 C30 H30A 109.5 . .
C26 C30 H30B 109.9 . .
H30A C30 H30B 109.5 . .
C26 C30 H30C 109.0 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
S8 Ag7 S1 172.53(11) . .
S8 Ag7 Ag5 96.73(9) . .
S1 Ag7 Ag5 90.47(8) . .
S8 Ag7 Ag4 78.10(9) . .
S1 Ag7 Ag4 103.44(9) . .
Ag5 Ag7 Ag4 64.17(4) . .
S8 Ag7 Ag1 136.98(10) . .
S1 Ag7 Ag1 45.44(8) . .
Ag5 Ag7 Ag1 64.36(4) . .
Ag4 Ag7 Ag1 58.93(3) . .
C31 S7 Ag8 104.9(3) . .
C31 S7 Ag6 111.8(3) . .
Ag8 S7 Ag6 102.09(13) . .
C33 O13 Ag6 107.4(7) . .
C32 N7 H7AN 109.5 . .
C32 N7 H7BN 109.5 . .
H7AN N7 H7BN 109.5 . .
C32 N7 H7CN 109.5 . .
H7AN N7 H7CN 109.5 . .
H7BN N7 H7CN 109.5 . .
C34 C31 C35 109.2(9) . .
C34 C31 C32 109.6(8) . .
C35 C31 C32 113.6(8) . .
C34 C31 S7 106.4(7) . .
C35 C31 S7 107.0(7) . .
C32 C31 S7 110.8(6) . .
N7 C32 C31 109.0(8) . .
N7 C32 C33 107.2(8) . .
C31 C32 C33 116.6(8) . .
N7 C32 H32 109.5 . .
C31 C32 H32 106.6 . .
C33 C32 H32 107.8 . .
O14 C33 O13 125.1(10) . .
O14 C33 C32 116.6(9) . .
O13 C33 C32 118.0(9) . .
C31 C34 H34A 111.9 . .
C31 C34 H34B 108.8 . .
H34A C34 H34B 109.5 . .
C31 C34 H34C 107.7 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C31 C35 H35A 107.8 . .
C31 C35 H35B 109.8 . .
H35A C35 H35B 109.5 . .
C31 C35 H35C 110.7 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
S7 Ag8 S8 173.45(13) . .
S7 Ag8 Ag3 83.13(9) . .
S8 Ag8 Ag3 91.56(9) . .
C36 S8 Ag8 109.5(3) . .
C36 S8 Ag7 112.1(3) . .
Ag8 S8 Ag7 110.11(14) . .
C37 N8 H8AN 109.5 . .
C37 N8 H8BN 109.5 . .
H8AN N8 H8BN 109.5 . .
C37 N8 H8CN 109.5 . .
H8AN N8 H8CN 109.5 . .
H8BN N8 H8CN 109.5 . .
C39 C36 C37 112.6(8) . .
C39 C36 C40 109.2(9) . .
C37 C36 C40 109.2(8) . .
C39 C36 S8 108.8(7) . .
C37 C36 S8 110.9(7) . .
C40 C36 S8 105.9(7) . .
N8 C37 C36 113.7(8) . .
N8 C37 C38 107.5(8) . .
C36 C37 C38 112.6(8) . .
N8 C37 H37 111.3 . .
C36 C37 H37 104.4 . .
C38 C37 H37 107.2 . .
O15 C38 O16 128.9(10) . .
O15 C38 C37 114.3(9) . .
O16 C38 C37 116.8(9) . .
C36 C39 H39A 109.7 . .
C36 C39 H39B 107.5 . .
H39A C39 H39B 109.5 . .
C36 C39 H39C 111.2 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C36 C40 H40A 109.2 . .
C36 C40 H40B 110.7 . .
H40A C40 H40B 109.5 . .
C36 C40 H40C 108.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
H117 O17 H217 107.20 . .
H118 O18 H218 107.20 . .
H119 O19 H219 107.20 . .
H120 O20 H220 107.19 . .
H121 O21 H221 107.20 . .
H122 O22 H222 107.20 . .
H123 O23 H223 107.20 . .
H124 O24 H224 107.19 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 S2 2.356(4) 1_455
Ag1 S1 2.360(3) .
Ag1 Ag2 3.2316(17) 1_455
Ag1 Ag4 3.2549(17) .
Ag1 Ag7 3.3100(17) .
S1 C1 1.860(9) .
S1 Ag7 2.415(3) .
O1 C3 1.258(10) .
O2 C3 1.244(10) .
N1 C2 1.503(11) .
N1 H1AN 0.9100 .
N1 H1BN 0.9100 .
N1 H1CN 0.9100 .
C1 C5 1.521(11) .
C1 C4 1.537(11) .
C1 C2 1.544(11) .
C2 C3 1.527(11) .
C2 H2 0.9600 .
C4 H4A 0.9600 .
C4 H4B 0.9601 .
C4 H4C 0.9601 .
C5 H5A 0.9600 .
C5 H5B 0.9599 .
C5 H5C 0.9600 .
Ag2 S3 2.401(3) .
Ag2 S2 2.416(3) .
Ag2 Ag1 3.2316(17) 1_655
S2 C6 1.842(10) .
S2 Ag1 2.356(4) 1_655
O3 C8 1.258(11) .
O4 C8 1.240(10) .
N2 C7 1.510(10) .
N2 H2AN 0.9100 .
N2 H2BN 0.9100 .
N2 H2CN 0.9100 .
C6 C9 1.528(11) .
C6 C7 1.534(11) .
C6 C10 1.541(11) .
C7 C8 1.537(11) .
C7 H7 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9599 .
C9 H9C 0.9601 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
Ag3 S4 2.382(3) .
Ag3 S3 2.411(4) .
Ag3 Ag8 2.9539(19) .
S3 C11 1.850(9) .
O5 C13 1.244(10) .
O6 C13 1.265(11) .
N3 C12 1.508(11) .
N3 H3AN 0.9100 .
N3 H3BN 0.9100 .
N3 H3CN 0.9100 .
C11 C14 1.534(11) .
C11 C15 1.537(11) .
C11 C12 1.542(11) .
C12 C13 1.535(11) .
C12 H12 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9601 .
C15 H15A 0.9599 .
C15 H15B 0.9602 .
C15 H15C 0.9600 .
Ag4 S4 2.394(3) .
Ag4 S5 2.417(3) .
Ag4 Ag7 3.308(2) .
S4 C16 1.856(9) .
O7 C18 1.261(10) .
O8 C18 1.254(10) .
N4 C17 1.516(11) .
N4 H4AN 0.9100 .
N4 H4BN 0.9100 .
N4 H4CN 0.9100 .
C16 C19 1.523(11) .
C16 C20 1.527(11) .
C16 C17 1.542(11) .
C17 C18 1.548(11) .
C17 H17 0.9600 .
C19 H19A 0.9601 .
C19 H19B 0.9600 .
C19 H19C 0.9599 .
C20 H20A 0.9601 .
C20 H20B 0.9600 .
C20 H20C 0.9599 .
Ag5 S5 2.356(3) .
Ag5 S6 2.369(3) 1_455
Ag5 Ag7 3.0886(17) .
Ag5 Ag6 3.1516(16) 1_455
S5 C21 1.854(9) .
O9 C23 1.250(11) .
O10 C23 1.245(11) .
N5 C22 1.506(10) .
N5 H5AN 0.9100 .
N5 H5BN 0.9100 .
N5 H5CN 0.9100 .
C21 C24 1.520(11) .
C21 C22 1.543(11) .
C21 C25 1.546(11) .
C22 C23 1.536(11) .
C22 H22 0.9600 .
C24 H24A 0.9601 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 H25A 0.9599 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
Ag6 S7 2.394(3) .
Ag6 S6 2.426(3) .
Ag6 O13 2.582(9) .
Ag6 Ag5 3.1516(16) 1_655
S6 C26 1.861(9) .
S6 Ag5 2.369(3) 1_655
O11 C28 1.244(11) .
O12 C28 1.270(10) .
N6 C27 1.487(10) .
N6 H6AN 0.9100 .
N6 H6BN 0.9100 .
N6 H6CN 0.9100 .
C26 C29 1.520(11) .
C26 C30 1.533(11) .
C26 C27 1.547(11) .
C27 C28 1.532(11) .
C27 H27 0.9600 .
C29 H29A 0.9600 .
C29 H29B 0.9601 .
C29 H29C 0.9600 .
C30 H30A 0.9600 .
C30 H30B 0.9599 .
C30 H30C 0.9601 .
Ag7 S8 2.387(3) .
S7 C31 1.862(9) .
S7 Ag8 2.376(3) .
O13 C33 1.265(11) .
O14 C33 1.258(11) .
N7 C32 1.509(10) .
N7 H7AN 0.9100 .
N7 H7BN 0.9100 .
N7 H7CN 0.9100 .
C31 C34 1.524(11) .
C31 C35 1.529(11) .
C31 C32 1.547(11) .
C32 C33 1.548(11) .
C32 H32 0.9600 .
C34 H34A 0.9598 .
C34 H34B 0.9602 .
C34 H34C 0.9601 .
C35 H35A 0.9598 .
C35 H35B 0.9600 .
C35 H35C 0.9601 .
Ag8 S8 2.376(3) .
S8 C36 1.853(9) .
O15 C38 1.237(10) .
O16 C38 1.251(10) .
N8 C37 1.488(11) .
N8 H8AN 0.9100 .
N8 H8BN 0.9100 .
N8 H8CN 0.9100 .
C36 C39 1.535(11) .
C36 C37 1.536(11) .
C36 C40 1.537(11) .
C37 C38 1.545(11) .
C37 H37 0.9600 .
C39 H39A 0.9601 .
C39 H39B 0.9600 .
C39 H39C 0.9599 .
C40 H40A 0.9601 .
C40 H40B 0.9601 .
C40 H40C 0.9600 .
O17 H117 0.8200 .
O17 H217 0.8200 .
O18 H118 0.8200 .
O18 H218 0.8200 .
O19 H119 0.8200 .
O19 H219 0.8200 .
O20 H120 0.8200 .
O20 H220 0.8200 .
O21 H121 0.8200 .
O21 H221 0.8200 .
O22 H122 0.8200 .
O22 H222 0.8200 .
O23 H123 0.8200 .
O23 H223 0.8200 .
O24 H124 0.8200 .
O24 H224 0.8200 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1AN O23 0.91 2.06 2.771(13) 133.6 1_465
N1 H1BN O24 0.91 1.80 2.688(14) 163.3 1_465
N1 H1CN O12 0.91 2.05 2.753(12) 133.1 1_565
N2 H2AN O18 0.91 2.01 2.856(13) 153.4 1_666
N2 H2BN O8 0.91 2.03 2.837(12) 146.3 1_655
N2 H2CN O24 0.91 2.02 2.828(15) 146.5 1_566
N3 H3AN O19 0.91 1.94 2.796(13) 156.5 1_556
N3 H3BN O14 0.91 1.93 2.827(12) 168.6 1_556
N3 H3CN O20 0.91 2.31 2.937(13) 125.7 1_556
N4 H4AN S4 0.91 2.74 3.207(10) 112.7 .
N4 H4BN O10 0.91 2.30 2.763(13) 111.4 .
N4 H4CN O6 0.91 2.64 3.090(12) 111.7 .
N5 H5AN O21 0.91 2.12 2.902(12) 144.1 1_456
N5 H5BN O17 0.91 2.55 3.093(14) 118.5 1_556
N5 H5CN O3 0.91 2.01 2.718(13) 134.1 1_445
N6 H6AN O20 0.91 2.15 2.927(13) 142.9 .
N6 H6AN S6 0.91 2.43 2.913(10) 113.3 .
N6 H6BN O7 0.91 2.09 2.873(13) 143.0 1_544
N6 H6CN O16 0.91 1.94 2.819(12) 161.7 1_655
N7 H7AN O2 0.91 2.29 2.866(12) 120.7 .
N7 H7AN O11 0.91 2.45 2.960(13) 116.1 1_565
N7 H7BN O9 0.91 1.94 2.808(13) 159.1 1_554
N7 H7BN O10 0.91 2.65 3.409(13) 142.0 1_554
N7 H7CN O22 0.91 1.98 2.870(12) 165.6 1_565
N8 H8AN O21 0.91 2.08 2.942(13) 157.7 1_455
N8 H8BN O17 0.91 2.03 2.819(12) 143.5 .
N8 H8CN O1 0.91 2.12 2.665(12) 117.4 .
O17 H117 O13 0.82 2.01 2.810(11) 167 .
O17 H217 O18 0.82 2.03 2.777(13) 151 .
O18 H118 O15 0.82 1.96 2.768(11) 167 .
O18 H218 O12 0.82 1.92 2.691(12) 156) .
O19 H119 O3 0.82 2.10 2.854(11) 152 1_444
O19 H219 O8 0.82 2.15 2.715(12) 126 1_544
O20 H120 O13 0.82 2.25 2.945(12) 143 .
O20 H220 O1 0.82 2.04 2.845(12) 166 1_655
O21 H121 O4 0.82 2.03 2.687(12) 137 1_544
O21 H221 O7 0.82 2.14 2.921(11) 159 1_544
O22 H122 O14 0.82 2.07 2.817(11) 151 1_545
O22 H222 N7 0.82 2.23 2.870(12) 135 1_545
O22 H222 O11 0.82 2.58 3.232(13) 137 .
O23 H123 O6 0.82 2.23 2.924(13) 143 1_544
O23 H223 O15 0.82 2.10 2.824(13) 147 1_655
O24 H124 O10 0.82 2.09 2.809(14) 146 1_644
O24 H124 S5 0.82 3.06 3.476(11) 114 1_644
O24 H224 O5 0.82 2.15 2.806(12) 137 1_544
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_4
Ag2 Ag1 S1 C1 168.1(3) 1_455 .
Ag4 Ag1 S1 C1 -91.9(4) . .
Ag7 Ag1 S1 C1 -103.7(4) . .
Ag2 Ag1 S1 Ag7 -88.22(11) 1_455 .
Ag4 Ag1 S1 Ag7 11.83(10) . .
Ag1 S1 C1 C5 53.7(8) . .
Ag7 S1 C1 C5 -38.6(8) . .
Ag1 S1 C1 C4 -66.0(7) . .
Ag7 S1 C1 C4 -158.2(6) . .
Ag1 S1 C1 C2 176.5(5) . .
Ag7 S1 C1 C2 84.3(6) . .
C5 C1 C2 N1 -74.6(11) . .
C4 C1 C2 N1 47.5(10) . .
S1 C1 C2 N1 163.8(7) . .
C5 C1 C2 C3 47.9(12) . .
C4 C1 C2 C3 170.1(8) . .
S1 C1 C2 C3 -73.6(9) . .
N1 C2 C3 O2 18.1(14) . .
C1 C2 C3 O2 -104.9(11) . .
N1 C2 C3 O1 -159.3(10) . .
C1 C2 C3 O1 77.7(12) . .
Ag1 Ag2 S2 C6 110.7(4) 1_655 .
Ag1 S2 C6 C9 54.9(8) 1_655 .
Ag2 S2 C6 C9 -36.6(8) . .
Ag1 S2 C6 C7 173.8(6) 1_655 .
Ag2 S2 C6 C7 82.4(7) . .
Ag1 S2 C6 C10 -63.8(7) 1_655 .
Ag2 S2 C6 C10 -155.2(6) . .
C9 C6 C7 N2 173.6(9) . .
C10 C6 C7 N2 -67.5(11) . .
S2 C6 C7 N2 52.5(10) . .
C9 C6 C7 C8 -62.6(11) . .
C10 C6 C7 C8 56.4(11) . .
S2 C6 C7 C8 176.4(7) . .
N2 C7 C8 O4 -135.9(11) . .
C6 C7 C8 O4 97.4(12) . .
N2 C7 C8 O3 45.6(13) . .
C6 C7 C8 O3 -81.0(12) . .
Ag1 Ag2 S3 C11 152.2(3) 1_655 .
Ag1 Ag2 S3 Ag3 -101.31(11) 1_655 .
S4 Ag3 S3 C11 -110.8(5) . .
Ag8 Ag3 S3 C11 -136.2(3) . .
S4 Ag3 S3 Ag2 136.5(4) . .
Ag8 Ag3 S3 Ag2 111.18(10) . .
Ag2 S3 C11 C14 -57.2(7) . .
Ag3 S3 C11 C14 -155.2(6) . .
Ag2 S3 C11 C15 -174.0(6) . .
Ag3 S3 C11 C15 88.0(7) . .
Ag2 S3 C11 C12 65.8(7) . .
Ag3 S3 C11 C12 -32.2(7) . .
C14 C11 C12 N3 -47.7(11) . .
C15 C11 C12 N3 73.5(10) . .
S3 C11 C12 N3 -169.2(7) . .
C14 C11 C12 C13 73.3(11) . .
C15 C11 C12 C13 -165.5(9) . .
S3 C11 C12 C13 -48.2(10) . .
N3 C12 C13 O5 55.0(13) . .
C11 C12 C13 O5 -69.0(13) . .
N3 C12 C13 O6 -125.9(11) . .
C11 C12 C13 O6 110.1(12) . .
S2 Ag1 Ag4 S4 -108.78(12) 1_455 .
S1 Ag1 Ag4 S4 70.60(12) . .
Ag2 Ag1 Ag4 S4 -155.54(9) 1_455 .
Ag7 Ag1 Ag4 S4 80.49(9) . .
S2 Ag1 Ag4 S5 67.98(12) 1_455 .
S1 Ag1 Ag4 S5 -112.64(12) . .
Ag2 Ag1 Ag4 S5 21.22(9) 1_455 .
Ag7 Ag1 Ag4 S5 -102.74(9) . .
S2 Ag1 Ag4 Ag7 170.72(9) 1_455 .
S1 Ag1 Ag4 Ag7 -9.89(8) . .
Ag2 Ag1 Ag4 Ag7 123.96(5) 1_455 .
S3 Ag3 S4 C16 -175.6(4) . .
Ag8 Ag3 S4 C16 -151.2(4) . .
S3 Ag3 S4 Ag4 66.2(4) . .
Ag8 Ag3 S4 Ag4 90.58(11) . .
Ag1 Ag4 S4 C16 82.1(3) . .
Ag7 Ag4 S4 C16 141.4(3) . .
Ag1 Ag4 S4 Ag3 -155.48(10) . .
Ag7 Ag4 S4 Ag3 -96.22(11) . .
Ag3 S4 C16 C19 160.0(6) . .
Ag4 S4 C16 C19 -84.1(7) . .
Ag3 S4 C16 C20 41.6(8) . .
Ag4 S4 C16 C20 157.5(7) . .
Ag3 S4 C16 C17 -82.2(7) . .
Ag4 S4 C16 C17 33.8(7) . .
C19 C16 C17 N4 179.5(9) . .
C20 C16 C17 N4 -58.7(11) . .
S4 C16 C17 N4 63.1(9) . .
C19 C16 C17 C18 -57.1(11) . .
C20 C16 C17 C18 64.7(11) . .
S4 C16 C17 C18 -173.5(7) . .
N4 C17 C18 O8 -148.3(11) . .
C16 C17 C18 O8 87.3(12) . .
N4 C17 C18 O7 30.8(14) . .
C16 C17 C18 O7 -93.6(12) . .
Ag7 Ag5 S5 C21 -103.1(3) . .
Ag6 Ag5 S5 C21 161.1(3) 1_455 .
Ag7 Ag5 S5 Ag4 6.04(11) . .
Ag6 Ag5 S5 Ag4 -89.81(12) 1_455 .
Ag1 Ag4 S5 C21 163.9(3) . .
Ag7 Ag4 S5 C21 104.7(3) . .
Ag1 Ag4 S5 Ag5 53.69(8) . .
Ag7 Ag4 S5 Ag5 -5.48(10) . .
Ag5 S5 C21 C24 -51.4(8) . .
Ag4 S5 C21 C24 -148.8(6) . .
Ag5 S5 C21 C22 -171.3(5) . .
Ag4 S5 C21 C22 91.4(6) . .
Ag5 S5 C21 C25 69.8(7) . .
Ag4 S5 C21 C25 -27.5(8) . .
C24 C21 C22 N5 43.5(11) . .
C25 C21 C22 N5 -78.5(10) . .
S5 C21 C22 N5 161.9(7) . .
C24 C21 C22 C23 164.7(9) . .
C25 C21 C22 C23 42.8(12) . .
S5 C21 C22 C23 -76.9(9) . .
N5 C22 C23 O10 -163.3(11) . .
C21 C22 C23 O10 72.7(14) . .
N5 C22 C23 O9 14.9(15) . .
C21 C22 C23 O9 -109.1(12) . .
S7 Ag6 S6 C26 76.3(6) . .
O13 Ag6 S6 C26 -83.1(4) . .
Ag5 Ag6 S6 C26 108.3(4) 1_655 .
S7 Ag6 S6 Ag5 -32.0(5) . 1_655
O13 Ag6 S6 Ag5 168.6(2) . 1_655
Ag5 S6 C26 C29 -56.5(8) 1_655 .
Ag6 S6 C26 C29 -144.4(7) . .
Ag5 S6 C26 C30 62.7(8) 1_655 .
Ag6 S6 C26 C30 -25.3(8) . .
Ag5 S6 C26 C27 -178.6(5) 1_655 .
Ag6 S6 C26 C27 93.4(6) . .
C29 C26 C27 N6 -77.0(10) . .
C30 C26 C27 N6 162.3(9) . .
S6 C26 C27 N6 43.7(10) . .
C29 C26 C27 C28 45.0(11) . .
C30 C26 C27 C28 -75.7(10) . .
S6 C26 C27 C28 165.7(7) . .
N6 C27 C28 O11 16.6(15) . .
C26 C27 C28 O11 -107.1(12) . .
N6 C27 C28 O12 -163.1(10) . .
C26 C27 C28 O12 73.3(12) . .
C1 S1 Ag7 Ag5 160.5(3) . .
Ag1 S1 Ag7 Ag5 52.03(8) . .
C1 S1 Ag7 Ag4 97.0(3) . .
Ag1 S1 Ag7 Ag4 -11.48(9) . .
C1 S1 Ag7 Ag1 108.5(3) . .
S5 Ag5 Ag7 S8 68.37(13) . .
S6 Ag5 Ag7 S8 -109.64(12) 1_455 .
Ag6 Ag5 Ag7 S8 -158.98(9) 1_455 .
S5 Ag5 Ag7 S1 -109.63(12) . .
S6 Ag5 Ag7 S1 72.36(12) 1_455 .
Ag6 Ag5 Ag7 S1 23.02(9) 1_455 .
S5 Ag5 Ag7 Ag4 -4.90(9) . .
S6 Ag5 Ag7 Ag4 177.09(9) 1_455 .
Ag6 Ag5 Ag7 Ag4 127.75(4) 1_455 .
S5 Ag5 Ag7 Ag1 -71.09(9) . .
S6 Ag5 Ag7 Ag1 110.91(9) 1_455 .
Ag6 Ag5 Ag7 Ag1 61.56(4) 1_455 .
S4 Ag4 Ag7 S8 76.46(11) . .
S5 Ag4 Ag7 S8 -98.96(12) . .
Ag1 Ag4 Ag7 S8 -177.96(9) . .
S4 Ag4 Ag7 S1 -96.04(11) . .
S5 Ag4 Ag7 S1 88.53(11) . .
Ag1 Ag4 Ag7 S1 9.53(8) . .
S4 Ag4 Ag7 Ag5 -179.94(9) . .
S5 Ag4 Ag7 Ag5 4.64(8) . .
Ag1 Ag4 Ag7 Ag5 -74.36(4) . .
S4 Ag4 Ag7 Ag1 -105.57(9) . .
S5 Ag4 Ag7 Ag1 79.00(9) . .
S2 Ag1 Ag7 S8 -8.51(18) 1_455 .
S1 Ag1 Ag7 S8 169.86(16) . .
Ag2 Ag1 Ag7 S8 -65.03(14) 1_455 .
Ag4 Ag1 Ag7 S8 2.93(13) . .
S2 Ag1 Ag7 S1 -178.37(15) 1_455 .
Ag2 Ag1 Ag7 S1 125.11(11) 1_455 .
Ag4 Ag1 Ag7 S1 -166.93(11) . .
S2 Ag1 Ag7 Ag5 62.60(12) 1_455 .
S1 Ag1 Ag7 Ag5 -119.03(11) . .
Ag2 Ag1 Ag7 Ag5 6.08(4) 1_455 .
Ag4 Ag1 Ag7 Ag5 74.04(4) . .
S2 Ag1 Ag7 Ag4 -11.44(11) 1_455 .
S1 Ag1 Ag7 Ag4 166.93(11) . .
Ag2 Ag1 Ag7 Ag4 -67.96(5) 1_455 .
S6 Ag6 S7 C31 175.8(5) . .
O13 Ag6 S7 C31 -24.4(4) . .
Ag5 Ag6 S7 C31 148.4(3) 1_655 .
S6 Ag6 S7 Ag8 -72.5(5) . .
O13 Ag6 S7 Ag8 87.2(2) . .
Ag5 Ag6 S7 Ag8 -99.91(11) 1_655 .
S7 Ag6 O13 C33 36.6(7) . .
S6 Ag6 O13 C33 -147.8(7) . .
Ag5 Ag6 O13 C33 -132.3(6) 1_655 .
Ag8 S7 C31 C34 52.3(7) . .
Ag6 S7 C31 C34 162.2(6) . .
Ag8 S7 C31 C35 168.9(6) . .
Ag6 S7 C31 C35 -81.2(7) . .
Ag8 S7 C31 C32 -66.8(6) . .
Ag6 S7 C31 C32 43.1(7) . .
C34 C31 C32 N7 50.3(10) . .
C35 C31 C32 N7 -72.1(10) . .
S7 C31 C32 N7 167.4(6) . .
C34 C31 C32 C33 171.8(9) . .
C35 C31 C32 C33 49.4(12) . .
S7 C31 C32 C33 -71.1(10) . .
Ag6 O13 C33 O14 116.9(11) . .
Ag6 O13 C33 C32 -69.6(10) . .
N7 C32 C33 O14 34.0(13) . .
C31 C32 C33 O14 -88.4(12) . .
N7 C32 C33 O13 -140.0(10) . .
C31 C32 C33 O13 97.5(12) . .
C31 S7 Ag8 Ag3 -123.8(3) . .
Ag6 S7 Ag8 Ag3 119.42(11) . .
S4 Ag3 Ag8 S7 107.57(12) . .
S3 Ag3 Ag8 S7 -80.13(12) . .
S4 Ag3 Ag8 S8 -68.59(11) . .
S3 Ag3 Ag8 S8 103.71(12) . .
Ag3 Ag8 S8 C36 -139.1(3) . .
Ag3 Ag8 S8 Ag7 97.23(13) . .
Ag5 Ag7 S8 C36 82.3(4) . .
Ag4 Ag7 S8 C36 144.1(4) . .
Ag1 Ag7 S8 C36 141.5(4) . .
Ag5 Ag7 S8 Ag8 -155.57(11) . .
Ag4 Ag7 S8 Ag8 -93.81(12) . .
Ag1 Ag7 S8 Ag8 -96.37(16) . .
Ag8 S8 C36 C39 28.3(8) . .
Ag7 S8 C36 C39 150.8(6) . .
Ag8 S8 C36 C37 -96.0(6) . .
Ag7 S8 C36 C37 26.4(7) . .
Ag8 S8 C36 C40 145.6(6) . .
Ag7 S8 C36 C40 -91.9(7) . .
C39 C36 C37 N8 -59.3(11) . .
C40 C36 C37 N8 179.3(9) . .
S8 C36 C37 N8 62.9(10) . .
C39 C36 C37 C38 63.3(11) . .
C40 C36 C37 C38 -58.2(11) . .
S8 C36 C37 C38 -174.5(7) . .
N8 C37 C38 O15 42.7(13) . .
C36 C37 C38 O15 -83.2(12) . .
N8 C37 C38 O16 -138.7(11) . .
C36 C37 C38 O16 95.4(12) . .
