#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:41:08 +0100 (vie 25 de mar de 2016) $
#$Revision: 179759 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/55/7005537.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_7005537
loop_
_publ_author_name
'Barreiro, Elena'
'Casas, José S'
'Couce, María D'
'Sánchez, Agustín'
'Seoane, Rafael'
'Sordo, José'
'Varela, José M'
'Vázquez-López, Ezequiel M'
_publ_section_title
;
 Synthesis and antimicrobial activities of silver(I)
 sulfanylcarboxylates. Structural isomers with identically or unequally
 coordinated Ag centers in an Ag4S4 ring.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3074
_journal_page_last               3085
_journal_paper_doi               10.1039/b702936e
_journal_year                    2007
_chemical_formula_sum            'C30 H44 Ag2 N2 O4 S2'
_chemical_formula_weight         776.53
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           '-P 1'
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.661(5)
_cell_angle_beta                 97.236(4)
_cell_angle_gamma                100.182(4)
_cell_formula_units_Z            4
_cell_length_a                   11.658(3)
_cell_length_b                   14.597(4)
_cell_length_c                   19.874(5)
_cell_measurement_temperature    173(2)
_cell_volume                     3297.7(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997)
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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    0.0524
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12931
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    1.350
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.737695
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     801
_refine_ls_number_reflns         12931
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0271P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0684
_reflns_number_gt                9577
_reflns_number_total             12931
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b702936e.txt
_cod_data_source_block           11
_cod_database_code               7005537
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.06465(2) 0.859007(17) 0.058972(13) 0.02037(7) Uani 1 1 d . . .
S1 S -0.10451(8) 0.81352(6) -0.02716(4) 0.0207(2) Uani 1 1 d . . .
N1 N 0.1219(3) 0.0886(2) 0.59030(15) 0.0205(7) Uani 1 1 d . . .
Ag2 Ag 0.12660(2) 1.059461(17) 0.098296(13) 0.02095(7) Uani 1 1 d . . .
S2 S 0.16236(7) 0.93248(6) 0.16756(4) 0.01817(19) Uani 1 1 d . . .
N2 N 0.8311(3) 0.4407(2) 0.91249(15) 0.0209(7) Uani 1 1 d . . .
Ag3 Ag 0.04695(2) 0.348914(17) 0.537095(13) 0.01976(7) Uani 1 1 d . . .
S3 S 0.11765(7) 0.39961(6) 0.65360(4) 0.01820(19) Uani 1 1 d . . .
N3 N 0.6420(3) 0.4435(2) 0.55948(15) 0.0205(7) Uani 1 1 d . . .
Ag4 Ag 0.09305(2) 0.545116(18) 0.602071(14) 0.02324(7) Uani 1 1 d . . .
S4 S 0.01036(7) 0.68273(6) 0.58271(4) 0.01871(19) Uani 1 1 d . . .
N4 N 0.3564(3) 0.9076(2) 0.91895(15) 0.0214(7) Uani 1 1 d . . .
O11 O 0.0790(2) 0.69802(15) 0.01970(12) 0.0265(6) Uani 1 1 d . . .
C11 C 0.0196(3) 0.6658(2) -0.03572(18) 0.0215(8) Uani 1 1 d . . .
O12 O 0.0199(2) 0.58611(16) -0.06185(12) 0.0287(6) Uani 1 1 d . . .
C12 C -0.0587(3) 0.7253(2) -0.07498(17) 0.0172(7) Uani 1 1 d . . .
C13 C -0.0857(3) 0.7064(2) -0.14200(17) 0.0209(8) Uani 1 1 d . . .
H13 H -0.0531 0.6567 -0.1592 0.025 Uiso 1 1 calc R . .
C14 C -0.1573(3) 0.7500(2) -0.19319(17) 0.0207(8) Uani 1 1 d . . .
C15 C -0.1232(3) 0.7605(2) -0.25789(17) 0.0265(9) Uani 1 1 d . . .
H15 H -0.0547 0.7389 -0.2680 0.032 Uiso 1 1 calc R . .
C16 C -0.1878(3) 0.8020(2) -0.30719(18) 0.0293(9) Uani 1 1 d . . .
H16 H -0.1628 0.8090 -0.3507 0.035 Uiso 1 1 calc R . .
C17 C -0.2873(3) 0.8332(2) -0.29433(18) 0.0269(9) Uani 1 1 d . . .
H17 H -0.3303 0.8628 -0.3284 0.032 Uiso 1 1 calc R . .
C18 C -0.3243(3) 0.8214(2) -0.23193(18) 0.0260(9) Uani 1 1 d . . .
H18 H -0.3941 0.8419 -0.2230 0.031 Uiso 1 1 calc R . .
C19 C -0.2604(3) 0.7794(2) -0.18115(17) 0.0219(8) Uani 1 1 d . . .
H19 H -0.2875 0.7709 -0.1382 0.026 Uiso 1 1 calc R . .
O21 O 0.2803(2) 0.91236(18) 0.04132(12) 0.0303(6) Uani 1 1 d . . .
C21 C 0.3564(3) 0.9286(2) 0.09277(17) 0.0187(8) Uani 1 1 d . . .
O22 O 0.4652(2) 0.93927(16) 0.09104(11) 0.0244(6) Uani 1 1 d . . .
C22 C 0.3136(3) 0.9349(2) 0.16215(16) 0.0158(7) Uani 1 1 d . . .
C23 C 0.3959(3) 0.9435(2) 0.21686(16) 0.0180(7) Uani 1 1 d . . .
H23 H 0.4729 0.9412 0.2068 0.022 Uiso 1 1 calc R . .
C24 C 0.3875(3) 0.9557(2) 0.28953(17) 0.0196(8) Uani 1 1 d . . .
C25 C 0.2910(3) 0.9169(2) 0.32057(17) 0.0233(8) Uani 1 1 d . . .
H25 H 0.2257 0.8785 0.2941 0.028 Uiso 1 1 calc R . .
C26 C 0.2883(3) 0.9335(2) 0.38957(17) 0.0268(9) Uani 1 1 d . . .
H26 H 0.2221 0.9059 0.4101 0.032 Uiso 1 1 calc R . .
C27 C 0.3825(3) 0.9905(2) 0.42824(18) 0.0268(9) Uani 1 1 d . . .
H27 H 0.3801 1.0029 0.4752 0.032 Uiso 1 1 calc R . .
C28 C 0.4797(3) 1.0292(2) 0.39927(17) 0.0250(8) Uani 1 1 d . . .
H28 H 0.5441 1.0684 0.4259 0.030 Uiso 1 1 calc R . .
C29 C 0.4829(3) 1.0103(2) 0.33026(17) 0.0236(8) Uani 1 1 d . . .
H29 H 0.5514 1.0350 0.3107 0.028 Uiso 1 1 calc R . .
O31 O 0.2757(2) 0.51191(16) 0.56081(12) 0.0258(6) Uani 1 1 d . . .
C31 C 0.3257(3) 0.4533(2) 0.59336(17) 0.0228(8) Uani 1 1 d . . .
O32 O 0.4164(2) 0.4268(2) 0.57932(13) 0.0411(7) Uani 1 1 d . . .
C32 C 0.2713(3) 0.4094(2) 0.65339(17) 0.0189(8) Uani 1 1 d . . .
C33 C 0.3440(3) 0.3790(2) 0.70166(16) 0.0201(8) Uani 1 1 d . . .
H33 H 0.4224 0.3852 0.6916 0.024 Uiso 1 1 calc R . .
C34 C 0.3272(3) 0.3381(2) 0.76700(17) 0.0208(8) Uani 1 1 d . . .
C35 C 0.4088(3) 0.2842(3) 0.79369(19) 0.0297(9) Uani 1 1 d . . .
H35 H 0.4712 0.2755 0.7691 0.036 Uiso 1 1 calc R . .
C36 C 0.4000(3) 0.2433(3) 0.8555(2) 0.0386(10) Uani 1 1 d . . .
H36 H 0.4552 0.2062 0.8725 0.046 Uiso 1 1 calc R . .
C37 C 0.3107(3) 0.2569(3) 0.89198(19) 0.0351(10) Uani 1 1 d . . .
H37 H 0.3051 0.2299 0.9346 0.042 Uiso 1 1 calc R . .
C38 C 0.2293(3) 0.3098(3) 0.86643(18) 0.0300(9) Uani 1 1 d . . .
H38 H 0.1673 0.3184 0.8914 0.036 Uiso 1 1 calc R . .
C39 C 0.2380(3) 0.3501(2) 0.80459(17) 0.0259(8) Uani 1 1 d . . .
H39 H 0.1819 0.3866 0.7877 0.031 Uiso 1 1 calc R . .
O41 O 0.0511(2) 0.82910(15) 0.47943(12) 0.0236(6) Uani 1 1 d . . .
C41 C 0.1226(3) 0.8497(2) 0.53239(18) 0.0198(8) Uani 1 1 d . . .
O42 O 0.1889(2) 0.92774(15) 0.54705(12) 0.0268(6) Uani 1 1 d . . .
C42 C 0.1334(3) 0.7745(2) 0.58455(16) 0.0173(7) Uani 1 1 d . . .
C43 C 0.2330(3) 0.7831(2) 0.62744(17) 0.0203(8) Uani 1 1 d . . .
H43 H 0.2887 0.8380 0.6233 0.024 Uiso 1 1 calc R . .
C44 C 0.2708(3) 0.7216(2) 0.68019(17) 0.0222(8) Uani 1 1 d . . .
C45 C 0.3869(3) 0.7091(2) 0.68994(18) 0.0284(9) Uani 1 1 d . . .
H45 H 0.4412 0.7413 0.6630 0.034 Uiso 1 1 calc R . .
C46 C 0.4250(4) 0.6510(3) 0.7378(2) 0.0354(10) Uani 1 1 d . . .
H46 H 0.5046 0.6427 0.7428 0.042 Uiso 1 1 calc R . .
C47 C 0.3490(4) 0.6049(3) 0.7785(2) 0.0399(11) Uani 1 1 d . . .
H47 H 0.3756 0.5642 0.8109 0.048 Uiso 1 1 calc R . .
C48 C 0.2343(4) 0.6181(3) 0.77185(19) 0.0368(10) Uani 1 1 d . . .
H48 H 0.1820 0.5878 0.8006 0.044 Uiso 1 1 calc R . .
C49 C 0.1949(3) 0.6758(2) 0.72293(18) 0.0294(9) Uani 1 1 d . . .
H49 H 0.1154 0.6842 0.7184 0.035 Uiso 1 1 calc R . .
C1A C 0.0018(3) -0.0165(2) 0.6581(2) 0.0330(9) Uani 1 1 d . . .
H13A H -0.0682 -0.0060 0.6287 0.050 Uiso 1 1 calc R . .
H11A H -0.0181 -0.0289 0.7039 0.050 Uiso 1 1 calc R . .
H12A H 0.0300 -0.0702 0.6397 0.050 Uiso 1 1 calc R . .
C2A C 0.0971(3) 0.0691(3) 0.66145(18) 0.0275(9) Uani 1 1 d . . .
H2A H 0.172(3) 0.057(2) 0.6916(15) 0.015(8) Uiso 1 1 d . . .
C3A C 0.0624(4) 0.1526(3) 0.69466(19) 0.0391(10) Uani 1 1 d . . .
H33A H 0.1294 0.2045 0.7006 0.059 Uiso 1 1 calc R . .
H31A H 0.0388 0.1366 0.7391 0.059 Uiso 1 1 calc R . .
H32A H -0.0036 0.1709 0.6659 0.059 Uiso 1 1 calc R . .
C4A C 0.3356(3) 0.1506(3) 0.6203(2) 0.0341(10) Uani 1 1 d . . .
H41A H 0.3532 0.0909 0.6048 0.051 Uiso 1 1 calc R . .
H42A H 0.3283 0.1498 0.6689 0.051 Uiso 1 1 calc R . .
H43A H 0.3994 0.2011 0.6126 0.051 Uiso 1 1 calc R . .
C5A C 0.2211(3) 0.1663(2) 0.58096(19) 0.0226(8) Uani 1 1 d . . .
H5A H 0.203(2) 0.223(2) 0.5990(14) 0.008(8) Uiso 1 1 d . . .
C6A C 0.2284(3) 0.1710(3) 0.50564(19) 0.0316(9) Uani 1 1 d . . .
H61A H 0.2457 0.1122 0.4882 0.047 Uiso 1 1 calc R . .
H63A H 0.2911 0.2224 0.4980 0.047 Uiso 1 1 calc R . .
H62A H 0.1532 0.1815 0.4820 0.047 Uiso 1 1 calc R . .
C1B C 0.7460(3) 0.5068(3) 1.0047(2) 0.0396(10) Uani 1 1 d . . .
H12B H 0.7944 0.4719 1.0344 0.059 Uiso 1 1 calc R . .
H11B H 0.6728 0.5093 1.0235 0.059 Uiso 1 1 calc R . .
H13B H 0.7891 0.5702 1.0017 0.059 Uiso 1 1 calc R . .
C2B C 0.7176(3) 0.4584(3) 0.93424(19) 0.0283(9) Uani 1 1 d . . .
H2B H 0.672(3) 0.395(2) 0.9371(15) 0.011(8) Uiso 1 1 d . . .
C3B C 0.6537(3) 0.5149(3) 0.8838(2) 0.0399(11) Uani 1 1 d . . .
H31B H 0.7063 0.5730 0.8768 0.060 Uiso 1 1 calc R . .
H32B H 0.5840 0.5294 0.9018 0.060 Uiso 1 1 calc R . .
H33B H 0.6295 0.4787 0.8405 0.060 Uiso 1 1 calc R . .
C4B C 0.9520(3) 0.3991(3) 0.8282(2) 0.0389(10) Uani 1 1 d . . .
H41B H 1.0039 0.4595 0.8396 0.058 Uiso 1 1 calc R . .
H43B H 0.9523 0.3810 0.7804 0.058 Uiso 1 1 calc R . .
H42B H 0.9801 0.3519 0.8569 0.058 Uiso 1 1 calc R . .
C5B C 0.8289(3) 0.4063(3) 0.84014(18) 0.0269(9) Uani 1 1 d . . .
H5B H 0.796(3) 0.452(2) 0.8105(16) 0.019(9) Uiso 1 1 d . . .
C6B C 0.7452(3) 0.3132(2) 0.8258(2) 0.0358(10) Uani 1 1 d . . .
H61B H 0.7693 0.2683 0.8579 0.054 Uiso 1 1 calc R . .
H62B H 0.7473 0.2898 0.7793 0.054 Uiso 1 1 calc R . .
H63B H 0.6650 0.3214 0.8309 0.054 Uiso 1 1 calc R . .
C1C C 0.6603(5) 0.6078(3) 0.5872(2) 0.0564(14) Uani 1 1 d . . .
H11C H 0.6715 0.6182 0.5398 0.085 Uiso 1 1 calc R . .
H12C H 0.7033 0.6615 0.6162 0.085 Uiso 1 1 calc R . .
H13C H 0.5763 0.5999 0.5916 0.085 Uiso 1 1 calc R . .
C2C C 0.7059(4) 0.5212(3) 0.6088(2) 0.0335(10) Uani 1 1 d . . .
H2C H 0.791(3) 0.529(2) 0.6041(17) 0.032(11) Uiso 1 1 d . . .
C3C C 0.6887(4) 0.5012(3) 0.68115(18) 0.0420(11) Uani 1 1 d . . .
H32C H 0.6045 0.4889 0.6851 0.063 Uiso 1 1 calc R . .
H31C H 0.7277 0.5552 0.7111 0.063 Uiso 1 1 calc R . .
H33C H 0.7227 0.4466 0.6943 0.063 Uiso 1 1 calc R . .
C4C C 0.7898(3) 0.3408(3) 0.5803(2) 0.0463(12) Uani 1 1 d . . .
H42C H 0.8209 0.3594 0.5382 0.069 Uiso 1 1 calc R . .
H43C H 0.8000 0.2768 0.5890 0.069 Uiso 1 1 calc R . .
H41C H 0.8323 0.3828 0.6182 0.069 Uiso 1 1 calc R . .
C5C C 0.6608(3) 0.3460(2) 0.5734(2) 0.0253(9) Uani 1 1 d . . .
H5C H 0.628(3) 0.330(2) 0.6148(16) 0.021(9) Uiso 1 1 d . . .
C6C C 0.5905(3) 0.2813(3) 0.5155(2) 0.0358(10) Uani 1 1 d . . .
H63C H 0.5085 0.2900 0.5101 0.054 Uiso 1 1 calc R . .
H62C H 0.5939 0.2165 0.5258 0.054 Uiso 1 1 calc R . .
H61C H 0.6238 0.2956 0.4734 0.054 Uiso 1 1 calc R . .
C1D C 0.2022(4) 1.0014(3) 0.8981(2) 0.0589(14) Uani 1 1 d . . .
H11D H 0.1946 0.9982 0.9466 0.088 Uiso 1 1 calc R . .
H13D H 0.1256 1.0045 0.8724 0.088 Uiso 1 1 calc R . .
H12D H 0.2590 1.0571 0.8910 0.088 Uiso 1 1 calc R . .
C2D C 0.2446(4) 0.9156(3) 0.8740(2) 0.0362(11) Uani 1 1 d . . .
H2D H 0.194(4) 0.873(3) 0.879(2) 0.052(15) Uiso 1 1 d . . .
C3D C 0.2640(4) 0.9211(3) 0.8005(2) 0.0554(14) Uani 1 1 d . . .
H31D H 0.3155 0.9801 0.7943 0.083 Uiso 1 1 calc R . .
H32D H 0.1883 0.9177 0.7719 0.083 Uiso 1 1 calc R . .
H33D H 0.3008 0.8690 0.7875 0.083 Uiso 1 1 calc R . .
C4D C 0.5285(4) 0.8331(3) 0.9447(2) 0.0428(11) Uani 1 1 d . . .
H42D H 0.5309 0.8528 0.9925 0.064 Uiso 1 1 calc R . .
H43D H 0.5777 0.8813 0.9224 0.064 Uiso 1 1 calc R . .
H41D H 0.5583 0.7746 0.9419 0.064 Uiso 1 1 calc R . .
C5D C 0.4035(3) 0.8188(3) 0.90993(19) 0.0292(9) Uani 1 1 d . . .
H5D H 0.400(3) 0.805(2) 0.8624(17) 0.020(9) Uiso 1 1 d . . .
C6D C 0.3255(4) 0.7388(3) 0.9375(2) 0.0579(14) Uani 1 1 d . . .
H61D H 0.3244 0.7515 0.9861 0.087 Uiso 1 1 calc R . .
H62D H 0.3561 0.6813 0.9309 0.087 Uiso 1 1 calc R . .
H63D H 0.2455 0.7317 0.9134 0.087 Uiso 1 1 calc R . .
H1N1 H 0.141(3) 0.039(3) 0.5694(18) 0.033(11) Uiso 1 1 d . . .
H2N1 H 0.059(3) 0.103(2) 0.5663(17) 0.023(10) Uiso 1 1 d . . .
H1N2 H 0.886(3) 0.485(2) 0.9198(17) 0.020(11) Uiso 1 1 d . . .
H2N2 H 0.861(3) 0.390(3) 0.9414(19) 0.049(12) Uiso 1 1 d . . .
H1N3 H 0.662(4) 0.456(3) 0.511(2) 0.075(16) Uiso 1 1 d . . .
H2N3 H 0.563(3) 0.446(2) 0.5591(16) 0.023(10) Uiso 1 1 d . . .
H1N4 H 0.414(3) 0.958(2) 0.9100(16) 0.020(9) Uiso 1 1 d . . .
H2N4 H 0.336(4) 0.912(3) 0.968(2) 0.065(14) Uiso 1 1 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'
Ag Ag -0.8971 1.1015 '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'
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
S1 Ag1 S2 153.25(3) . . ?
S1 Ag1 O11 75.87(6) . . ?
S2 Ag1 O11 123.32(6) . . ?
S1 Ag1 O21 127.84(6) . . ?
S2 Ag1 O21 74.81(6) . . ?
O11 Ag1 O21 88.80(8) . . ?
S1 Ag1 Ag2 115.64(2) . . ?
S2 Ag1 Ag2 52.06(2) . . ?
O11 Ag1 Ag2 161.75(6) . . ?
O21 Ag1 Ag2 72.95(6) . . ?
S1 Ag1 Ag2 34.82(2) . 2_575 ?
S2 Ag1 Ag2 134.69(3) . 2_575 ?
O11 Ag1 Ag2 101.91(5) . 2_575 ?
O21 Ag1 Ag2 106.22(6) . 2_575 ?
Ag2 Ag1 Ag2 84.205(15) . 2_575 ?
C12 S1 Ag2 108.57(11) . 2_575 ?
C12 S1 Ag1 101.24(11) . . ?
Ag2 S1 Ag1 109.85(4) 2_575 . ?
C2A N1 C5A 118.1(3) . . ?
S1 Ag2 S2 175.99(3) 2_575 . ?
S1 Ag2 Ag1 127.20(3) 2_575 . ?
S2 Ag2 Ag1 52.94(3) . . ?
C22 S2 Ag2 100.68(11) . . ?
C22 S2 Ag1 103.53(11) . . ?
Ag2 S2 Ag1 75.00(3) . . ?
C2B N2 C5B 117.7(3) . . ?
S4 Ag3 S3 172.68(3) 2_566 . ?
S4 Ag3 O41 73.57(5) 2_566 2_566 ?
S3 Ag3 O41 113.64(6) . 2_566 ?
S4 Ag3 Ag4 122.27(2) 2_566 . ?
S3 Ag3 Ag4 51.47(2) . . ?
O41 Ag3 Ag4 155.91(5) 2_566 . ?
C32 S3 Ag3 100.62(11) . . ?
C32 S3 Ag4 98.50(11) . . ?
Ag3 S3 Ag4 77.78(3) . . ?
C2C N3 C5C 117.9(3) . . ?
S4 Ag4 S3 156.52(3) . . ?
S4 Ag4 O31 125.86(6) . . ?
S3 Ag4 O31 77.20(6) . . ?
S4 Ag4 Ag3 135.28(3) . . ?
S3 Ag4 Ag3 50.75(3) . . ?
O31 Ag4 Ag3 70.42(5) . . ?
C42 S4 Ag4 104.96(11) . . ?
C42 S4 Ag3 101.68(11) . 2_566 ?
Ag4 S4 Ag3 96.02(3) . 2_566 ?
C5D N4 C2D 116.5(3) . . ?
C11 O11 Ag1 117.5(2) . . ?
O11 C11 O12 124.0(3) . . ?
O11 C11 C12 119.2(3) . . ?
O12 C11 C12 116.8(3) . . ?
C13 C12 C11 117.2(3) . . ?
C13 C12 S1 126.2(3) . . ?
C11 C12 S1 116.7(2) . . ?
C12 C13 C14 130.5(3) . . ?
C19 C14 C15 117.8(3) . . ?
C19 C14 C13 123.0(3) . . ?
C15 C14 C13 119.1(3) . . ?
C16 C15 C14 120.7(3) . . ?
C17 C16 C15 121.0(3) . . ?
C16 C17 C18 119.3(3) . . ?
C17 C18 C19 120.7(3) . . ?
C14 C19 C18 120.3(3) . . ?
C21 O21 Ag1 118.2(2) . . ?
O21 C21 O22 124.2(3) . . ?
O21 C21 C22 117.8(3) . . ?
O22 C21 C22 118.0(3) . . ?
C23 C22 C21 116.7(3) . . ?
C23 C22 S2 123.2(3) . . ?
C21 C22 S2 120.2(2) . . ?
C22 C23 C24 131.2(3) . . ?
C25 C24 C29 117.8(3) . . ?
C25 C24 C23 124.5(3) . . ?
C29 C24 C23 117.7(3) . . ?
C26 C25 C24 121.3(3) . . ?
C27 C26 C25 119.7(3) . . ?
C28 C27 C26 120.5(3) . . ?
C27 C28 C29 119.4(3) . . ?
C24 C29 C28 121.3(3) . . ?
C31 O31 Ag4 115.7(2) . . ?
O32 C31 O31 124.7(3) . . ?
O32 C31 C32 116.6(3) . . ?
O31 C31 C32 118.7(3) . . ?
C33 C32 C31 116.8(3) . . ?
C33 C32 S3 124.7(3) . . ?
C31 C32 S3 118.4(2) . . ?
C32 C33 C34 133.0(3) . . ?
C39 C34 C35 118.0(3) . . ?
C39 C34 C33 124.8(3) . . ?
C35 C34 C33 117.2(3) . . ?
C36 C35 C34 121.1(4) . . ?
C37 C36 C35 119.7(4) . . ?
C36 C37 C38 120.0(4) . . ?
C37 C38 C39 120.2(3) . . ?
C38 C39 C34 121.1(3) . . ?
O41 C41 O42 125.4(3) . . ?
O41 C41 C42 118.5(3) . . ?
O42 C41 C42 116.1(3) . . ?
C43 C42 C41 118.2(3) . . ?
C43 C42 S4 125.1(3) . . ?
C41 C42 S4 116.7(2) . . ?
C42 C43 C44 130.7(3) . . ?
C45 C44 C49 117.4(3) . . ?
C45 C44 C43 119.7(3) . . ?
C49 C44 C43 122.9(3) . . ?
C46 C45 C44 121.3(4) . . ?
C47 C46 C45 120.6(4) . . ?
C48 C47 C46 119.6(4) . . ?
C47 C48 C49 120.0(4) . . ?
C48 C49 C44 121.0(4) . . ?
N1 C2A C3A 110.5(3) . . ?
N1 C2A C1A 108.2(3) . . ?
C3A C2A C1A 111.9(3) . . ?
N1 C5A C6A 107.7(3) . . ?
N1 C5A C4A 110.7(3) . . ?
C6A C5A C4A 111.8(3) . . ?
N2 C2B C1B 107.7(3) . . ?
N2 C2B C3B 112.2(3) . . ?
C1B C2B C3B 111.9(3) . . ?
N2 C5B C4B 108.9(3) . . ?
N2 C5B C6B 110.1(3) . . ?
C4B C5B C6B 111.7(3) . . ?
N3 C2C C3C 112.3(3) . . ?
N3 C2C C1C 106.5(3) . . ?
C3C C2C C1C 111.5(4) . . ?
N3 C5C C4C 110.8(3) . . ?
N3 C5C C6C 107.7(3) . . ?
C4C C5C C6C 111.6(3) . . ?
C3D C2D N4 111.3(4) . . ?
C3D C2D C1D 110.7(4) . . ?
N4 C2D C1D 108.2(3) . . ?
N4 C5D C6D 110.0(3) . . ?
N4 C5D C4D 108.8(3) . . ?
C6D C5D C4D 112.1(4) . . ?
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 S1 2.4250(10) . ?
Ag1 S2 2.4330(10) . ?
Ag1 O11 2.495(2) . ?
Ag1 O21 2.568(2) . ?
Ag1 Ag2 2.9449(8) . ?
Ag1 Ag2 3.9440(8) 2_575 ?
S1 C12 1.774(3) . ?
S1 Ag2 2.3941(10) 2_575 ?
N1 C2A 1.504(4) . ?
N1 C5A 1.504(4) . ?
Ag2 S1 2.3941(10) 2_575 ?
Ag2 S2 2.4044(10) . ?
S2 C22 1.775(3) . ?
N2 C2B 1.504(5) . ?
N2 C5B 1.505(4) . ?
Ag3 S4 2.3990(11) 2_566 ?
Ag3 S3 2.4067(10) . ?
Ag3 O41 2.641(2) 2_566 ?
Ag3 Ag4 3.0373(8) . ?
S3 C32 1.772(3) . ?
S3 Ag4 2.4310(10) . ?
N3 C2C 1.502(5) . ?
N3 C5C 1.506(4) . ?
Ag4 S4 2.3976(10) . ?
Ag4 O31 2.494(2) . ?
S4 C42 1.777(3) . ?
S4 Ag3 2.3990(11) 2_566 ?
N4 C5D 1.508(4) . ?
N4 C2D 1.509(5) . ?
O11 C11 1.256(4) . ?
C11 O12 1.261(4) . ?
C11 C12 1.528(4) . ?
C12 C13 1.339(4) . ?
C13 C14 1.465(4) . ?
C14 C19 1.391(4) . ?
C14 C15 1.398(5) . ?
C15 C16 1.380(5) . ?
C16 C17 1.369(5) . ?
C17 C18 1.369(5) . ?
C18 C19 1.399(5) . ?
O21 C21 1.254(4) . ?
C21 O22 1.255(4) . ?
C21 C22 1.530(4) . ?
C22 C23 1.344(4) . ?
C23 C24 1.468(4) . ?
C24 C25 1.392(5) . ?
C24 C29 1.396(5) . ?
C25 C26 1.391(5) . ?
C26 C27 1.384(5) . ?
C27 C28 1.375(5) . ?
C28 C29 1.398(5) . ?
O31 C31 1.266(4) . ?
C31 O32 1.249(4) . ?
C31 C32 1.526(5) . ?
C32 C33 1.337(4) . ?
C33 C34 1.466(4) . ?
C34 C39 1.387(5) . ?
C34 C35 1.403(5) . ?
C35 C36 1.388(5) . ?
C36 C37 1.380(5) . ?
C37 C38 1.384(5) . ?
C38 C39 1.385(5) . ?
O41 C41 1.251(4) . ?
C41 O42 1.262(4) . ?
C41 C42 1.542(4) . ?
C42 C43 1.335(4) . ?
C43 C44 1.476(5) . ?
C44 C45 1.387(5) . ?
C44 C49 1.402(5) . ?
C45 C46 1.377(5) . ?
C46 C47 1.375(6) . ?
C47 C48 1.375(5) . ?
C48 C49 1.392(5) . ?
C1A C2A 1.512(5) . ?
C2A C3A 1.510(5) . ?
C4A C5A 1.518(5) . ?
C5A C6A 1.513(5) . ?
C1B C2B 1.521(5) . ?
C2B C3B 1.522(5) . ?
C4B C5B 1.506(5) . ?
C5B C6B 1.524(5) . ?
C1C C2C 1.508(5) . ?
C2C C3C 1.506(5) . ?
C4C C5C 1.508(5) . ?
C5C C6C 1.521(5) . ?
C1D C2D 1.512(6) . ?
C2D C3D 1.508(6) . ?
C4D C5D 1.509(5) . ?
C5D C6D 1.509(5) . ?
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 H1N1 O42 0.89(4) 1.87(4) 2.750(4) 166(3) 1_545
N2 H1N2 O12 0.82(3) 1.94(3) 2.759(4) 177(3) 1_656
N1 H2N1 O41 0.88(3) 1.91(4) 2.772(4) 163(3) 2_566
N2 H2N2 O11 1.04(4) 1.72(4) 2.751(4) 172(3) 2_666
N2 H2N2 O12 1.04(4) 2.59(4) 3.315(4) 127(3) 2_666
N3 H1N3 O31 1.02(5) 1.73(5) 2.740(4) 168(4) 2_666
N3 H2N3 O32 0.93(3) 1.78(3) 2.678(4) 162(3) .
N4 H1N4 O22 0.95(3) 1.87(3) 2.802(4) 170(3) 2_676
N4 H2N4 O21 1.03(4) 1.67(4) 2.695(4) 171(4) 1_556
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
S2 Ag1 S1 C12 -162.02(12) . . . . ?
O11 Ag1 S1 C12 -22.65(12) . . . . ?
O21 Ag1 S1 C12 54.48(14) . . . . ?
Ag2 Ag1 S1 C12 142.24(11) . . . . ?
Ag2 Ag1 S1 C12 114.64(12) 2_575 . . . ?
S2 Ag1 S1 Ag2 83.34(8) . . . 2_575 ?
O11 Ag1 S1 Ag2 -137.29(7) . . . 2_575 ?
O21 Ag1 S1 Ag2 -60.17(8) . . . 2_575 ?
Ag2 Ag1 S1 Ag2 27.60(4) . . . 2_575 ?
S1 Ag1 Ag2 S1 -33.17(5) . . . 2_575 ?
S2 Ag1 Ag2 S1 174.98(4) . . . 2_575 ?
O11 Ag1 Ag2 S1 93.03(17) . . . 2_575 ?
O21 Ag1 Ag2 S1 91.20(6) . . . 2_575 ?
Ag2 Ag1 Ag2 S1 -17.75(3) 2_575 . . 2_575 ?
S1 Ag1 Ag2 S2 151.85(4) . . . . ?
O11 Ag1 Ag2 S2 -81.95(17) . . . . ?
O21 Ag1 Ag2 S2 -83.77(6) . . . . ?
Ag2 Ag1 Ag2 S2 167.27(3) 2_575 . . . ?
S1 Ag2 S2 C22 7.7(5) 2_575 . . . ?
Ag1 Ag2 S2 C22 101.30(11) . . . . ?
S1 Ag2 S2 Ag1 -93.6(4) 2_575 . . . ?
S1 Ag1 S2 C22 -168.50(12) . . . . ?
O11 Ag1 S2 C22 60.58(13) . . . . ?
O21 Ag1 S2 C22 -17.62(12) . . . . ?
Ag2 Ag1 S2 C22 -97.63(11) . . . . ?
Ag2 Ag1 S2 C22 -115.59(11) 2_575 . . . ?
S1 Ag1 S2 Ag2 -70.87(7) . . . . ?
O11 Ag1 S2 Ag2 158.21(7) . . . . ?
O21 Ag1 S2 Ag2 80.01(6) . . . . ?
Ag2 Ag1 S2 Ag2 -17.96(4) 2_575 . . . ?
S4 Ag3 S3 C32 -64.0(3) 2_566 . . . ?
O41 Ag3 S3 C32 105.77(12) 2_566 . . . ?
Ag4 Ag3 S3 C32 -96.51(11) . . . . ?
S4 Ag3 S3 Ag4 32.5(2) 2_566 . . . ?
O41 Ag3 S3 Ag4 -157.72(6) 2_566 . . . ?
C32 S3 Ag4 S4 -145.91(12) . . . . ?
Ag3 S3 Ag4 S4 114.98(7) . . . . ?
C32 S3 Ag4 O31 24.07(12) . . . . ?
Ag3 S3 Ag4 O31 -75.03(6) . . . . ?
C32 S3 Ag4 Ag3 99.10(11) . . . . ?
S4 Ag3 Ag4 S4 35.53(5) 2_566 . . . ?
S3 Ag3 Ag4 S4 -149.12(4) . . . . ?
O41 Ag3 Ag4 S4 -90.81(13) 2_566 . . . ?
S4 Ag3 Ag4 S3 -175.35(4) 2_566 . . . ?
O41 Ag3 Ag4 S3 58.31(13) 2_566 . . . ?
S4 Ag3 Ag4 O31 -86.09(6) 2_566 . . . ?
S3 Ag3 Ag4 O31 89.26(6) . . . . ?
O41 Ag3 Ag4 O31 147.57(13) 2_566 . . . ?
S3 Ag4 S4 C42 132.66(13) . . . . ?
O31 Ag4 S4 C42 -35.26(14) . . . . ?
Ag3 Ag4 S4 C42 -133.43(11) . . . . ?
S3 Ag4 S4 Ag3 -123.52(7) . . . 2_566 ?
O31 Ag4 S4 Ag3 68.56(8) . . . 2_566 ?
Ag3 Ag4 S4 Ag3 -29.61(5) . . . 2_566 ?
S1 Ag1 O11 C11 16.8(2) . . . . ?
S2 Ag1 O11 C11 176.3(2) . . . . ?
O21 Ag1 O11 C11 -112.8(2) . . . . ?
Ag2 Ag1 O11 C11 -114.6(2) . . . . ?
Ag2 Ag1 O11 C11 -6.5(2) 2_575 . . . ?
Ag1 O11 C11 O12 179.0(3) . . . . ?
Ag1 O11 C11 C12 -0.9(4) . . . . ?
O11 C11 C12 C13 156.1(3) . . . . ?
O12 C11 C12 C13 -23.9(5) . . . . ?
O11 C11 C12 S1 -23.6(4) . . . . ?
O12 C11 C12 S1 156.5(3) . . . . ?
Ag2 S1 C12 C13 -30.7(3) 2_575 . . . ?
Ag1 S1 C12 C13 -146.3(3) . . . . ?
Ag2 S1 C12 C11 148.9(2) 2_575 . . . ?
Ag1 S1 C12 C11 33.3(2) . . . . ?
C11 C12 C13 C14 -179.9(3) . . . . ?
S1 C12 C13 C14 -0.2(6) . . . . ?
C12 C13 C14 C19 -38.8(6) . . . . ?
C12 C13 C14 C15 143.0(4) . . . . ?
C19 C14 C15 C16 2.3(5) . . . . ?
C13 C14 C15 C16 -179.4(3) . . . . ?
C14 C15 C16 C17 -0.5(5) . . . . ?
C15 C16 C17 C18 -1.3(5) . . . . ?
C16 C17 C18 C19 1.1(5) . . . . ?
C15 C14 C19 C18 -2.4(5) . . . . ?
C13 C14 C19 C18 179.4(3) . . . . ?
C17 C18 C19 C14 0.7(5) . . . . ?
S1 Ag1 O21 C21 -176.5(2) . . . . ?
S2 Ag1 O21 C21 19.6(2) . . . . ?
O11 Ag1 O21 C21 -105.5(2) . . . . ?
Ag2 Ag1 O21 C21 73.9(2) . . . . ?
Ag2 Ag1 O21 C21 152.4(2) 2_575 . . . ?
Ag1 O21 C21 O22 167.2(2) . . . . ?
Ag1 O21 C21 C22 -12.2(4) . . . . ?
O21 C21 C22 C23 173.8(3) . . . . ?
O22 C21 C22 C23 -5.5(4) . . . . ?
O21 C21 C22 S2 -7.1(4) . . . . ?
O22 C21 C22 S2 173.5(2) . . . . ?
Ag2 S2 C22 C23 123.6(3) . . . . ?
Ag1 S2 C22 C23 -159.4(3) . . . . ?
Ag2 S2 C22 C21 -55.3(2) . . . . ?
Ag1 S2 C22 C21 21.6(3) . . . . ?
C21 C22 C23 C24 176.6(3) . . . . ?
S2 C22 C23 C24 -2.4(5) . . . . ?
C22 C23 C24 C25 33.9(6) . . . . ?
C22 C23 C24 C29 -145.9(4) . . . . ?
C29 C24 C25 C26 1.3(5) . . . . ?
C23 C24 C25 C26 -178.4(3) . . . . ?
C24 C25 C26 C27 0.8(5) . . . . ?
C25 C26 C27 C28 -1.3(5) . . . . ?
C26 C27 C28 C29 -0.3(5) . . . . ?
C25 C24 C29 C28 -3.0(5) . . . . ?
C23 C24 C29 C28 176.8(3) . . . . ?
C27 C28 C29 C24 2.5(5) . . . . ?
S4 Ag4 O31 C31 157.7(2) . . . . ?
S3 Ag4 O31 C31 -17.4(2) . . . . ?
Ag3 Ag4 O31 C31 -70.0(2) . . . . ?
Ag4 O31 C31 O32 178.6(3) . . . . ?
Ag4 O31 C31 C32 0.0(4) . . . . ?
O32 C31 C32 C33 27.0(5) . . . . ?
O31 C31 C32 C33 -154.2(3) . . . . ?
O32 C31 C32 S3 -151.5(3) . . . . ?
O31 C31 C32 S3 27.2(4) . . . . ?
Ag3 S3 C32 C33 -136.0(3) . . . . ?
Ag4 S3 C32 C33 144.9(3) . . . . ?
Ag3 S3 C32 C31 42.4(3) . . . . ?
Ag4 S3 C32 C31 -36.6(3) . . . . ?
C31 C32 C33 C34 176.5(3) . . . . ?
S3 C32 C33 C34 -5.0(6) . . . . ?
C32 C33 C34 C39 -23.5(6) . . . . ?
C32 C33 C34 C35 157.7(4) . . . . ?
C39 C34 C35 C36 0.7(5) . . . . ?
C33 C34 C35 C36 179.6(3) . . . . ?
C34 C35 C36 C37 -1.0(6) . . . . ?
C35 C36 C37 C38 1.1(6) . . . . ?
C36 C37 C38 C39 -0.8(6) . . . . ?
C37 C38 C39 C34 0.4(6) . . . . ?
C35 C34 C39 C38 -0.3(5) . . . . ?
C33 C34 C39 C38 -179.2(3) . . . . ?
O41 C41 C42 C43 157.0(3) . . . . ?
O42 C41 C42 C43 -22.3(4) . . . . ?
O41 C41 C42 S4 -23.3(4) . . . . ?
O42 C41 C42 S4 157.4(2) . . . . ?
Ag4 S4 C42 C43 -39.6(3) . . . . ?
Ag3 S4 C42 C43 -139.1(3) 2_566 . . . ?
Ag4 S4 C42 C41 140.7(2) . . . . ?
Ag3 S4 C42 C41 41.1(2) 2_566 . . . ?
C41 C42 C43 C44 -177.2(3) . . . . ?
S4 C42 C43 C44 3.1(5) . . . . ?
C42 C43 C44 C45 141.3(4) . . . . ?
C42 C43 C44 C49 -40.2(6) . . . . ?
C49 C44 C45 C46 2.6(5) . . . . ?
C43 C44 C45 C46 -178.9(3) . . . . ?
C44 C45 C46 C47 -1.3(6) . . . . ?
C45 C46 C47 C48 -0.9(6) . . . . ?
C46 C47 C48 C49 1.8(6) . . . . ?
C47 C48 C49 C44 -0.4(6) . . . . ?
C45 C44 C49 C48 -1.8(5) . . . . ?
C43 C44 C49 C48 179.8(3) . . . . ?
C5A N1 C2A C3A 62.1(4) . . . . ?
C5A N1 C2A C1A -175.1(3) . . . . ?
C2A N1 C5A C6A 179.5(3) . . . . ?
C2A N1 C5A C4A 56.9(4) . . . . ?
C5B N2 C2B C1B -171.1(3) . . . . ?
C5B N2 C2B C3B -47.5(4) . . . . ?
C2B N2 C5B C4B 176.6(3) . . . . ?
C2B N2 C5B C6B -60.6(4) . . . . ?
C5C N3 C2C C3C -51.1(5) . . . . ?
C5C N3 C2C C1C -173.5(3) . . . . ?
C2C N3 C5C C4C -55.8(4) . . . . ?
C2C N3 C5C C6C -178.1(3) . . . . ?
C5D N4 C2D C3D -66.8(4) . . . . ?
C5D N4 C2D C1D 171.3(3) . . . . ?
C2D N4 C5D C6D -71.4(4) . . . . ?
C2D N4 C5D C4D 165.5(3) . . . . ?
