#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/73/4327382.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_4327382
loop_
_publ_author_name
'Laura J. Ashfield'
'Andrew R. Cowley'
'Jonathan R. Dilworth'
'Paul S. Donnelly'
_publ_contact_author_address
;                                   
Inorganic Chemistry Laboratory 
University of Oxford
South Parks Road                        
Oxford OX1 3QR, UK                      
;
_publ_contact_author_name        'Dilworth, Jonathan R.'
_publ_section_title
;
 Functionalized Thiosemicarbazone Clusters of Copper(I) and Silver(I)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4121
_journal_page_last               4123
_journal_paper_doi               10.1021/ic035451+
_journal_volume                  43
_journal_year                    2004
_chemical_compound_source
;
synthesis as described
;
_chemical_formula_moiety         ' C48 H48 Ag6 N18 O6 S6, 6(C3 H7 N O) '
_chemical_formula_sum            'C66 H90 Ag6 N24 O12 S6'
_chemical_formula_weight         2251.18
_chemical_name_systematic
;                                                            
?                                                            
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 92.5355(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.4658(2)
_cell_length_b                   18.2708(3)
_cell_length_c                   15.7568(3)
_cell_measurement_reflns_used    47214
_cell_measurement_temperature    150
_cell_measurement_theta_max      28
_cell_measurement_theta_min      5
_cell_volume                     4448.08(13)
_computing_cell_refinement
;                                                            
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)         
;
_computing_data_collection
;                                                            
KappaCCD software 'Collect' (Nonius, 2000)                   
;
_computing_data_reduction
;                                                            
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)         
;
_computing_publication_material
;                                                            
CRYSTALS (Watkin et al, 2001)                                
;
_computing_structure_refinement
;                                                            
CRYSTALS (Watkin et al, 2001)                                
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;                                                            
Nonius KappaCCD                                              
;
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.064
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            47214
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         5.11
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.503
_exptl_absorpt_correction_T_max  0.76
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_exptl_crystal_colour            ' pale yellow '
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_description       ' block '
_exptl_crystal_F_000             2244.598
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.73
_refine_diff_density_min         -0.71
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.0612
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         6016
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.033476
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters (Carruthers & Watkin , 1979)
0.362    0.188    0.148   
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0377
_reflns_limit_h_max              20
_reflns_limit_h_min              -20
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                6016
_reflns_number_total             10112
_reflns_threshold_expression     >3.00σ(I)
_cod_data_source_file            ic0354512Bsi20031218_101248_5.cif
_cod_data_source_block           Compound_4
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        ' C66 H90 Ag6 N24 O12 S6 '
_cod_database_code               4327382
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 0.38147(2) 0.510059(19) 0.41532(2) 0.0286 1.0000 Uani . .
Ag2 0.41415(2) 0.40327(2) 0.55973(2) 0.0275 1.0000 Uani . .
Ag3 0.44706(2) 0.60497(2) 0.56114(2) 0.0269 1.0000 Uani . .
S1 0.34481(7) 0.51366(6) 0.62219(7) 0.0268 1.0000 Uani . .
C1 0.2496(3) 0.5290(3) 0.5596(3) 0.0279 1.0000 Uani . .
N1 0.2537(2) 0.5301(2) 0.4774(2) 0.0291 1.0000 Uani . .
N2 0.1737(2) 0.5445(2) 0.4346(3) 0.0333 1.0000 Uani . .
C2 0.1798(3) 0.5785(3) 0.3639(3) 0.0364 1.0000 Uani . .
C3 0.1045(3) 0.5951(3) 0.3082(3) 0.0382 1.0000 Uani . .
C4 0.0214(3) 0.5685(3) 0.3253(4) 0.0438 1.0000 Uani . .
C5 -0.0480(4) 0.5837(4) 0.2682(5) 0.0596 1.0000 Uani . .
C6 -0.0343(4) 0.6259(4) 0.1971(5) 0.0647 1.0000 Uani . .
C7 0.0460(5) 0.6529(4) 0.1808(4) 0.0659 1.0000 Uani . .
C8 0.1152(4) 0.6372(4) 0.2357(4) 0.0549 1.0000 Uani . .
N3 0.1778(3) 0.5415(3) 0.6020(4) 0.0478 1.0000 Uani . .
O1 0.0069(2) 0.5282(2) 0.3953(3) 0.0540 1.0000 Uani . .
S2 0.41902(6) 0.39190(6) 0.34882(7) 0.0256 1.0000 Uani . .
C9 0.3439(3) 0.3314(3) 0.3915(3) 0.0285 1.0000 Uani . .
N4 0.3401(2) 0.3255(2) 0.4745(2) 0.0294 1.0000 Uani . .
N5 0.2810(2) 0.2725(2) 0.4991(2) 0.0306 1.0000 Uani . .
C10 0.2540(3) 0.2802(3) 0.5740(3) 0.0347 1.0000 Uani . .
C11 0.1944(3) 0.2273(3) 0.6101(3) 0.0375 1.0000 Uani . .
C12 0.1740(3) 0.1605(3) 0.5706(3) 0.0371 1.0000 Uani . .
C13 0.1184(4) 0.1117(3) 0.6086(4) 0.0453 1.0000 Uani . .
C14 0.0821(4) 0.1294(3) 0.6838(4) 0.0478 1.0000 Uani . .
C15 0.1002(4) 0.1951(4) 0.7237(3) 0.0517 1.0000 Uani . .
C16 0.1570(4) 0.2431(3) 0.6868(3) 0.0471 1.0000 Uani . .
N6 0.2926(3) 0.2956(3) 0.3354(3) 0.0442 1.0000 Uani . .
O2 0.2084(3) 0.1413(2) 0.4958(3) 0.0499 1.0000 Uani . .
S3 0.45337(7) 0.61767(6) 0.34882(7) 0.0257 1.0000 Uani . .
C17 0.3903(3) 0.6874(2) 0.3932(3) 0.0257 1.0000 Uani . .
N7 0.3828(2) 0.6892(2) 0.4754(2) 0.0285 1.0000 Uani . .
N8 0.3321(2) 0.7478(2) 0.5028(2) 0.0296 1.0000 Uani . .
C18 0.2879(3) 0.7333(3) 0.5676(3) 0.0337 1.0000 Uani . .
C19 0.2351(3) 0.7886(3) 0.6073(3) 0.0373 1.0000 Uani . .
C20 0.2399(4) 0.8619(3) 0.5860(4) 0.0476 1.0000 Uani . .
C21 0.1900(5) 0.9134(4) 0.6291(5) 0.0722 1.0000 Uani . .
C22 0.1347(4) 0.8897(6) 0.6894(5) 0.0779 1.0000 Uani . .
C23 0.1277(4) 0.8177(5) 0.7090(4) 0.0703 1.0000 Uani . .
C24 0.1790(4) 0.7662(4) 0.6692(4) 0.0565 1.0000 Uani . .
N9 0.3507(3) 0.7328(3) 0.3378(3) 0.0380 1.0000 Uani . .
O3 0.2941(3) 0.8867(2) 0.5260(3) 0.0563 1.0000 Uani . .
O4 0.3812(3) 0.7391(3) 0.1582(2) 0.0637 1.0000 Uani . .
C25 0.4354(4) 0.7304(3) 0.1049(4) 0.0470 1.0000 Uani . .
N10 0.4625(3) 0.7806(3) 0.0520(3) 0.0507 1.0000 Uani . .
C26 0.5278(4) 0.7651(5) -0.0090(5) 0.0766 1.0000 Uani . .
C27 0.4286(6) 0.8543(4) 0.0526(6) 0.0908 1.0000 Uani . .
O5 0.1372(7) 0.5989(6) 0.7621(6) 0.078(3) 0.512(12) Uiso A 1
C28 0.1348(13) 0.5729(11) 0.8340(8) 0.081(5) 0.512(12) Uiso A 1
N11 0.0856(9) 0.5975(7) 0.8945(7) 0.083(4) 0.512(12) Uiso A 1
C29 0.0364(13) 0.6646(9) 0.8831(12) 0.115(6) 0.512(12) Uiso A 1
C30 0.0867(14) 0.5616(11) 0.9765(9) 0.116(6) 0.512(12) Uiso A 1
O6 0.1688(7) 0.5629(6) 0.7835(7) 0.071(3) 0.488(12) Uiso A 2
C31 0.137(1) 0.5803(12) 0.8505(7) 0.074(5) 0.488(12) Uiso A 2
N12 0.0585(7) 0.6104(7) 0.8573(7) 0.075(4) 0.488(12) Uiso A 2
C32 0.0058(11) 0.6261(11) 0.7814(9) 0.101(6) 0.488(12) Uiso A 2
C33 0.0311(11) 0.6390(11) 0.9385(9) 0.100(6) 0.488(12) Uiso A 2
O7 0.2219(7) 0.8494(7) 0.3427(7) 0.068(3) 0.472(15) Uiso B 1
C34 0.1629(7) 0.8881(5) 0.369(1) 0.042(4) 0.472(15) Uiso B 1
N13 0.1662(6) 0.9592(5) 0.3625(7) 0.039(3) 0.472(15) Uiso B 1
C35 0.0936(8) 1.0048(6) 0.3816(8) 0.047(3) 0.472(15) Uiso B 1
C36 0.2383(9) 0.9946(8) 0.324(1) 0.074(5) 0.472(15) Uiso B 1
O8 0.1935(5) 0.8193(4) 0.3508(4) 0.034(2) 0.528(15) Uiso B 2
C37 0.1529(8) 0.8746(5) 0.366(1) 0.047(3) 0.528(15) Uiso B 2
N14 0.1833(6) 0.9406(5) 0.3504(8) 0.061(3) 0.528(15) Uiso B 2
C38 0.1312(11) 1.0055(7) 0.3650(12) 0.090(5) 0.528(15) Uiso B 2
C39 0.2662(9) 0.951(1) 0.3150(11) 0.088(5) 0.528(15) Uiso B 2
H1 0.129(4) 0.549(3) 0.573(4) 0.044(16) 1.0000 Uiso . .
H2 0.183(5) 0.539(4) 0.658(5) 0.08(3) 1.0000 Uiso . .
H3 0.056(5) 0.526(4) 0.425(4) 0.06(2) 1.0000 Uiso . .
H4 0.248(4) 0.270(4) 0.350(4) 0.055(18) 1.0000 Uiso . .
H5 0.300(4) 0.306(3) 0.282(4) 0.052(18) 1.0000 Uiso . .
H6 0.240(5) 0.179(5) 0.472(5) 0.09(3) 1.0000 Uiso . .
H7 0.316(3) 0.768(3) 0.359(3) 0.030(13) 1.0000 Uiso . .
H8 0.366(3) 0.732(3) 0.289(4) 0.038(15) 1.0000 Uiso . .
H9 0.314(4) 0.847(4) 0.499(4) 0.055(18) 1.0000 Uiso . .
H21 0.2383 0.5941 0.3463 0.0436 1.0000 Uiso . .
H51 -0.1070 0.5643 0.2786 0.0707 1.0000 Uiso . .
H61 -0.0842 0.6370 0.1567 0.0764 1.0000 Uiso . .
H71 0.0543 0.6837 0.1294 0.0783 1.0000 Uiso . .
H81 0.1739 0.6563 0.2234 0.0654 1.0000 Uiso . .
H101 0.2739 0.3233 0.6088 0.0416 1.0000 Uiso . .
H131 0.1048 0.0635 0.5810 0.0543 1.0000 Uiso . .
H141 0.0419 0.0940 0.7102 0.0573 1.0000 Uiso . .
H151 0.0730 0.2078 0.7782 0.0622 1.0000 Uiso . .
H161 0.1715 0.2904 0.7160 0.0567 1.0000 Uiso . .
H181 0.2897 0.6827 0.5916 0.0406 1.0000 Uiso . .
H211 0.1947 0.9667 0.6158 0.0854 1.0000 Uiso . .
H221 0.0990 0.9263 0.7194 0.0932 1.0000 Uiso . .
H231 0.0858 0.8015 0.7518 0.0846 1.0000 Uiso . .
H241 0.1756 0.7133 0.6851 0.0679 1.0000 Uiso . .
H251 0.4617 0.6806 0.1010 0.0563 1.0000 Uiso . .
H261 0.5462 0.7127 -0.0034 0.0922 1.0000 Uiso . .
H262 0.5790 0.7976 0.0024 0.0922 1.0000 Uiso . .
H263 0.5032 0.7741 -0.0678 0.0922 1.0000 Uiso . .
H271 0.3844 0.8583 0.0968 0.1085 1.0000 Uiso . .
H272 0.4768 0.8895 0.0658 0.1085 1.0000 Uiso . .
H273 0.4010 0.8659 -0.0044 0.1085 1.0000 Uiso . .
H281 0.1730 0.5300 0.8479 0.0976 0.512 Uiso A 1
H291 0.0417 0.6829 0.8238 0.1379 0.512 Uiso A 1
H292 0.0594 0.7023 0.9242 0.1379 0.512 Uiso A 1
H293 -0.0259 0.6549 0.8936 0.1379 0.512 Uiso A 1
H301 0.1230 0.5164 0.9747 0.1395 0.512 Uiso A 1
H302 0.1115 0.5956 1.0209 0.1395 0.512 Uiso A 1
H303 0.0263 0.5481 0.9903 0.1395 0.512 Uiso A 1
H311 0.1717 0.5710 0.9043 0.0893 0.488 Uiso A 2
H321 0.0324 0.6031 0.7313 0.1216 0.488 Uiso A 2
H322 0.0021 0.6803 0.7730 0.1216 0.488 Uiso A 2
H323 -0.0537 0.6058 0.7876 0.1216 0.488 Uiso A 2
H331 0.0736 0.6239 0.9848 0.1203 0.488 Uiso A 2
H332 0.0283 0.6937 0.9358 0.1203 0.488 Uiso A 2
H333 -0.0274 0.6191 0.9504 0.1203 0.488 Uiso A 2
H341 0.1120 0.8645 0.3945 0.0506 0.472 Uiso B 1
H351 0.0480 0.9743 0.4076 0.0564 0.472 Uiso B 1
H352 0.1130 1.0440 0.4224 0.0564 0.472 Uiso B 1
H353 0.0693 1.0277 0.3280 0.0564 0.472 Uiso B 1
H361 0.2844 0.9576 0.3143 0.0882 0.472 Uiso B 1
H362 0.2622 1.0335 0.3636 0.0882 0.472 Uiso B 1
H363 0.2185 1.0172 0.2692 0.0882 0.472 Uiso B 1
H371 0.0948 0.8699 0.3907 0.0560 0.528 Uiso B 2
H381 0.0754 0.9907 0.3898 0.1074 0.528 Uiso B 2
H382 0.1635 1.0390 0.4054 0.1074 0.528 Uiso B 2
H383 0.1189 1.0315 0.3099 0.1074 0.528 Uiso B 2
H391 0.2948 0.9022 0.3083 0.1057 0.528 Uiso B 2
H392 0.3030 0.9824 0.3537 0.1057 0.528 Uiso B 2
H393 0.2585 0.9749 0.2582 0.1057 0.528 Uiso B 2
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
'C   ' 0.0020 0.0020 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 International_Tables_Vol_IV_Table_2.2B
'H   ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7997
0.0030 International_Tables_Vol_IV_Table_2.2B
'Ag  ' -1.0850 1.1010 19.2808 0.6446 16.6885 7.4726 4.8045 24.6605 1.0463
99.8156 5.1790 International_Tables_Vol_IV_Table_2.2B
'N   ' 0.0040 0.0030 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 International_Tables_Vol_IV_Table_2.2B
'O   ' 0.0080 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 International_Tables_Vol_IV_Table_2.2B
'S   ' 0.1100 0.1240 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 International_Tables_Vol_IV_Table_2.2B
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Ag1 S2 . 123.1(1) yes
N1 . Ag1 S3 . 117.6(1) yes
S2 . Ag1 S3 . 112.89(4) yes
S1 . Ag2 N4 . 122.1(1) yes
S1 . Ag2 S3 2_666 104.64(4) yes
N4 . Ag2 S3 2_666 129.68(11) yes
S1 . Ag3 S2 2_666 108.79(4) yes
S1 . Ag3 N7 . 114.5(1) yes
S2 2_666 Ag3 N7 . 132.0(1) yes
Ag2 . S1 Ag3 . 95.53(4) yes
Ag2 . S1 C1 . 105.69(16) yes
Ag3 . S1 C1 . 101.81(15) yes
S1 . C1 N1 . 119.0(3) yes
S1 . C1 N3 . 116.1(4) yes
N1 . C1 N3 . 124.8(4) yes
Ag1 . N1 C1 . 120.5(3) yes
Ag1 . N1 N2 . 125.9(3) yes
C1 . N1 N2 . 113.6(4) yes
N1 . N2 C2 . 114.3(4) yes
N2 . C2 C3 . 122.4(4) yes
N2 . C2 H21 . 118.8 no
C3 . C2 H21 . 118.8 no
C2 . C3 C4 . 121.5(5) yes
C2 . C3 C8 . 119.2(5) yes
C4 . C3 C8 . 119.2(5) yes
C3 . C4 C5 . 119.2(6) yes
C3 . C4 O1 . 121.9(5) yes
C5 . C4 O1 . 118.9(5) yes
C4 . C5 C6 . 119.5(6) yes
C4 . C5 H51 . 120.3 no
C6 . C5 H51 . 120.3 no
C5 . C6 C7 . 121.6(5) yes
C5 . C6 H61 . 119.2 no
C7 . C6 H61 . 119.2 no
C6 . C7 C8 . 119.6(7) yes
C6 . C7 H71 . 120.2 no
C8 . C7 H71 . 120.2 no
C3 . C8 C7 . 120.9(6) yes
C3 . C8 H81 . 119.6 no
C7 . C8 H81 . 119.6 no
C1 . N3 H1 . 119.(4) yes
C1 . N3 H2 . 117.(5) yes
H1 . N3 H2 . 125.(6) yes
C4 . O1 H3 . 106.(4) yes
Ag1 . S2 Ag3 2_666 86.73(4) yes
Ag1 . S2 C9 . 102.41(15) yes
Ag3 2_666 S2 C9 . 110.36(15) yes
S2 . C9 N4 . 119.3(3) yes
S2 . C9 N6 . 116.1(4) yes
N4 . C9 N6 . 124.6(4) yes
Ag2 . N4 C9 . 120.1(3) yes
Ag2 . N4 N5 . 126.7(3) yes
C9 . N4 N5 . 112.9(4) yes
N4 . N5 C10 . 115.1(4) yes
N5 . C10 C11 . 121.5(4) yes
N5 . C10 H101 . 119.3 no
C11 . C10 H101 . 119.3 no
C10 . C11 C12 . 122.3(5) yes
C10 . C11 C16 . 119.4(5) yes
C12 . C11 C16 . 118.3(5) yes
C11 . C12 C13 . 119.8(5) yes
C11 . C12 O2 . 121.4(4) yes
C13 . C12 O2 . 118.8(5) yes
C12 . C13 C14 . 120.3(5) yes
C12 . C13 H131 . 119.8 no
C14 . C13 H131 . 119.8 no
C13 . C14 C15 . 121.1(5) yes
C13 . C14 H141 . 119.4 no
C15 . C14 H141 . 119.4 no
C14 . C15 C16 . 118.6(5) yes
C14 . C15 H151 . 120.7 no
C16 . C15 H151 . 120.7 no
C11 . C16 C15 . 121.8(6) yes
C11 . C16 H161 . 119.1 no
C15 . C16 H161 . 119.1 no
C9 . N6 H4 . 123.(4) yes
C9 . N6 H5 . 116.(4) yes
H4 . N6 H5 . 120.(6) yes
C12 . O2 H6 . 113.(5) yes
Ag1 . S3 Ag2 2_666 90.37(4) yes
Ag1 . S3 C17 . 97.86(14) yes
Ag2 2_666 S3 C17 . 109.71(15) yes
S3 . C17 N7 . 119.1(3) yes
S3 . C17 N9 . 115.8(4) yes
N7 . C17 N9 . 125.1(4) yes
Ag3 . N7 C17 . 121.4(3) yes
Ag3 . N7 N8 . 125.1(3) yes
C17 . N7 N8 . 113.5(4) yes
N7 . N8 C18 . 114.3(4) yes
N8 . C18 C19 . 121.9(5) yes
N8 . C18 H181 . 119.1 no
C19 . C18 H181 . 119.1 no
C18 . C19 C20 . 122.0(5) yes
C18 . C19 C24 . 118.3(5) yes
C20 . C19 C24 . 119.7(5) yes
C19 . C20 C21 . 119.5(6) yes
C19 . C20 O3 . 122.0(5) yes
C21 . C20 O3 . 118.5(6) yes
C20 . C21 C22 . 119.5(7) yes
C20 . C21 H211 . 120.2 no
C22 . C21 H211 . 120.2 no
C21 . C22 C23 . 121.4(6) yes
C21 . C22 H221 . 119.3 no
C23 . C22 H221 . 119.3 no
C22 . C23 C24 . 119.9(7) yes
C22 . C23 H231 . 120.1 no
C24 . C23 H231 . 120.1 no
C19 . C24 C23 . 119.9(7) yes
C19 . C24 H241 . 120.0 no
C23 . C24 H241 . 120.0 no
C17 . N9 H7 . 117.(3) yes
C17 . N9 H8 . 118.(4) yes
H7 . N9 H8 . 124.(5) yes
C20 . O3 H9 . 107.(4) yes
O4 . C25 N10 . 126.1(6) yes
O4 . C25 H251 . 116.9 no
N10 . C25 H251 . 116.9 no
C25 . N10 C26 . 122.1(6) yes
C25 . N10 C27 . 121.1(6) yes
C26 . N10 C27 . 116.8(6) yes
N10 . C26 H261 . 109.5 no
N10 . C26 H262 . 109.5 no
H261 . C26 H262 . 109.5 no
N10 . C26 H263 . 109.5 no
H261 . C26 H263 . 109.5 no
H262 . C26 H263 . 109.5 no
N10 . C27 H271 . 109.5 no
N10 . C27 H272 . 109.5 no
H271 . C27 H272 . 109.5 no
N10 . C27 H273 . 109.5 no
H271 . C27 H273 . 109.5 no
H272 . C27 H273 . 109.5 no
O5 . C28 N11 . 125.0(8) yes
O5 . C28 H281 . 117.5 no
N11 . C28 H281 . 117.5 no
C28 . N11 C29 . 120.9(7) yes
C28 . N11 C30 . 120.3(7) yes
C29 . N11 C30 . 118.6(7) yes
N11 . C29 H291 . 109.5 no
N11 . C29 H292 . 109.5 no
H291 . C29 H292 . 109.5 no
N11 . C29 H293 . 109.5 no
H291 . C29 H293 . 109.5 no
H292 . C29 H293 . 109.5 no
N11 . C30 H301 . 109.5 no
N11 . C30 H302 . 109.5 no
H301 . C30 H302 . 109.5 no
N11 . C30 H303 . 109.5 no
H301 . C30 H303 . 109.5 no
H302 . C30 H303 . 109.5 no
O6 . C31 N12 . 125.2(8) yes
O6 . C31 H311 . 117.4 no
N12 . C31 H311 . 117.4 no
C31 . N12 C32 . 119.7(7) yes
C31 . N12 C33 . 121.0(7) yes
C32 . N12 C33 . 118.6(7) yes
N12 . C32 H321 . 109.5 no
N12 . C32 H322 . 109.5 no
H321 . C32 H322 . 109.5 no
N12 . C32 H323 . 109.5 no
H321 . C32 H323 . 109.5 no
H322 . C32 H323 . 109.5 no
N12 . C33 H331 . 109.5 no
N12 . C33 H332 . 109.5 no
N12 . C33 H333 . 109.5 no
H331 . C33 H332 . 109.5 no
H331 . C33 H333 . 109.5 no
H332 . C33 H333 . 109.5 no
O7 . C34 N13 . 120.8(7) yes
O7 . C34 H341 . 119.6 no
N13 . C34 H341 . 119.6 no
C34 . N13 C35 . 121.8(6) yes
C34 . N13 C36 . 120.7(6) yes
C35 . N13 C36 . 116.9(7) yes
N13 . C35 H351 . 109.5 no
N13 . C35 H352 . 109.5 no
H351 . C35 H352 . 109.5 no
N13 . C35 H353 . 109.5 no
H351 . C35 H353 . 109.5 no
H352 . C35 H353 . 109.5 no
N13 . C36 H361 . 109.5 no
N13 . C36 H362 . 109.5 no
H361 . C36 H362 . 109.5 no
N13 . C36 H363 . 109.5 no
H361 . C36 H363 . 109.5 no
H362 . C36 H363 . 109.5 no
O8 . C37 N14 . 122.1(9) yes
O8 . C37 H371 . 119.0 no
N14 . C37 H371 . 119.0 no
C37 . N14 C38 . 120.7(7) yes
C37 . N14 C39 . 121.5(7) yes
C38 . N14 C39 . 117.8(7) yes
N14 . C38 H381 . 109.5 no
N14 . C38 H382 . 109.5 no
N14 . C38 H383 . 109.5 no
H381 . C38 H382 . 109.5 no
H381 . C38 H383 . 109.5 no
H382 . C38 H383 . 109.5 no
N14 . C39 H391 . 109.5 no
N14 . C39 H392 . 109.5 no
H391 . C39 H392 . 109.5 no
N14 . C39 H393 . 109.5 no
H391 . C39 H393 . 109.5 no
H392 . C39 H393 . 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ag1 N1 . 2.274(4) yes
Ag1 S2 . 2.4799(12) yes
Ag1 S3 . 2.5107(11) yes
Ag2 S1 . 2.5059(12) yes
Ag2 N4 . 2.236(4) yes
Ag2 S3 2_666 2.4818(11) yes
Ag3 S1 . 2.5189(11) yes
Ag3 S2 2_666 2.4588(11) yes
Ag3 N7 . 2.250(4) yes
S1 C1 . 1.757(5) yes
C1 N1 . 1.300(6) yes
C1 N3 . 1.341(6) yes
N1 N2 . 1.407(5) yes
N2 C2 . 1.282(6) yes
C2 C3 . 1.459(6) yes
C2 H21 . 1.000 no
C3 C4 . 1.411(7) yes
C3 C8 . 1.393(8) yes
C4 C5 . 1.397(8) yes
C4 O1 . 1.353(7) yes
C5 C6 . 1.38(1) yes
C5 H51 . 1.000 no
C6 C7 . 1.37(1) yes
C6 H61 . 1.000 no
C7 C8 . 1.375(8) yes
C7 H71 . 1.000 no
C8 H81 . 1.000 no
N3 H1 . 0.87(6) yes
N3 H2 . 0.88(8) yes
O1 H3 . 0.87(7) yes
S2 C9 . 1.759(5) yes
C9 N4 . 1.316(6) yes
C9 N6 . 1.333(6) yes
N4 N5 . 1.398(5) yes
N5 C10 . 1.277(6) yes
C10 C11 . 1.469(7) yes
C10 H101 . 1.000 no
C11 C12 . 1.400(7) yes
C11 C16 . 1.392(7) yes
C12 C13 . 1.393(7) yes
C12 O2 . 1.359(6) yes
C13 C14 . 1.372(8) yes
C13 H131 . 1.000 no
C14 C15 . 1.377(9) yes
C14 H141 . 1.000 no
C15 C16 . 1.388(8) yes
C15 H151 . 1.000 no
C16 H161 . 1.000 no
N6 H4 . 0.87(7) yes
N6 H5 . 0.87(6) yes
O2 H6 . 0.92(8) yes
S3 C17 . 1.767(4) yes
C17 N7 . 1.306(6) yes
C17 N9 . 1.334(6) yes
N7 N8 . 1.405(5) yes
N8 C18 . 1.281(6) yes
C18 C19 . 1.457(6) yes
C18 H181 . 1.000 no
C19 C20 . 1.383(8) yes
C19 C24 . 1.395(8) yes
C20 C21 . 1.411(8) yes
C20 O3 . 1.367(8) yes
C21 C22 . 1.376(12) yes
C21 H211 . 1.000 no
C22 C23 . 1.356(12) yes
C22 H221 . 1.000 no
C23 C24 . 1.398(9) yes
C23 H231 . 1.000 no
C24 H241 . 1.000 no
N9 H7 . 0.91(5) yes
N9 H8 . 0.82(6) yes
O3 H9 . 0.90(7) yes
O4 C25 . 1.223(7) yes
C25 N10 . 1.321(8) yes
C25 H251 . 1.000 no
N10 C26 . 1.452(8) yes
N10 C27 . 1.44(1) yes
C26 H261 . 1.00 no
C26 H262 . 1.000 no
C26 H263 . 1.000 no
C27 H271 . 1.00 no
C27 H272 . 1.000 no
C27 H273 . 1.00 no
O5 C28 . 1.231(9) yes
C28 N11 . 1.323(9) yes
C28 H281 . 1.000 no
N11 C29 . 1.451(9) yes
N11 C30 . 1.447(9) yes
C29 H291 . 1.000 no
C29 H292 . 1.00 no
C29 H293 . 1.00 no
C30 H301 . 1.000 no
C30 H302 . 1.00 no
C30 H303 . 1.00 no
O6 C31 . 1.228(9) yes
C31 N12 . 1.337(9) yes
C31 H311 . 1.000 no
N12 C32 . 1.446(9) yes
N12 C33 . 1.462(9) yes
C32 H321 . 1.000 no
C32 H322 . 1.00 no
C32 H323 . 1.000 no
C33 H331 . 1.000 no
C33 H332 . 1.00 no
C33 H333 . 1.000 no
O7 C34 . 1.237(8) yes
C34 N13 . 1.304(8) yes
C34 H341 . 1.000 no
N13 C35 . 1.441(9) yes
N13 C36 . 1.443(9) yes
C35 H351 . 1.000 no
C35 H352 . 1.000 no
C35 H353 . 1.000 no
C36 H361 . 1.000 no
C36 H362 . 1.000 no
C36 H363 . 1.000 no
O8 C37 . 1.219(8) yes
C37 N14 . 1.320(9) yes
C37 H371 . 1.00 no
N14 C38 . 1.458(9) yes
N14 C39 . 1.433(9) yes
C38 H381 . 1.000 no
C38 H382 . 1.000 no
C38 H383 . 1.000 no
C39 H391 . 1.000 no
C39 H392 . 1.000 no
C39 H393 . 1.000 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N3 H2 O5 . 0.88(8) 2.12(8) 2.828(11) 137.(7) yes
N3 H2 O6 . 0.88(8) 2.05(9) 2.897(12) 161.(8) yes
O1 H3 N2 . 0.87(7) 1.85(7) 2.644(5) 150.(6) yes
N6 H4 O4 3_545 0.87(7) 2.07(7) 2.884(6) 155.(6) yes
N6 H5 O7 3_545 0.87(6) 2.13(7) 2.973(12) 161.(6) yes
N6 H5 O8 3_545 0.87(6) 2.12(7) 2.983(8) 172.(6) yes
O2 H6 N5 . 0.92(8) 1.87(8) 2.646(6) 140.(7) yes
N9 H7 O7 . 0.91(5) 2.09(5) 2.920(10) 151.(4) yes
N9 H7 O8 . 0.91(5) 2.11(5) 2.914(8) 147.(4) yes
N9 H8 O4 . 0.82(6) 2.08(6) 2.892(6) 169.(5) yes
O3 H9 N8 . 0.90(7) 1.83(7) 2.634(6) 146.(6) yes
