#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:54:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179160 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/21/4312158.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_4312158
loop_
_publ_author_name
'Kunhao Li'
'Zhengtao Xu'
'James C. Fettinger'
_publ_section_title
;
 Fluorescent Coordination Networks of
 2,3,6,7,10,11-Hexakis(phenylthio)triphenylene and Silver(I) Triflate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8018
_journal_page_last               8022
_journal_paper_doi               10.1021/ic048917c
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C119 H88 Ag3 F9 O11 S15'
_chemical_formula_weight         2669.40
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.5440(10)
_cell_angle_beta                 92.0370(10)
_cell_angle_gamma                104.5550(10)
_cell_formula_units_Z            1
_cell_length_a                   12.0730(5)
_cell_length_b                   16.3911(7)
_cell_length_c                   16.4728(7)
_cell_measurement_temperature    173(2)
_cell_volume                     2986.5(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            40178
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_type   'Empirical, SADABS (multi-scan)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.566
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     726
_refine_ls_number_reflns         10502
_refine_ls_number_restraints     83
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0702
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1859P)²+1.2543P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2288
_refine_ls_wR_factor_ref         0.2481
_reflns_number_gt                8489
_reflns_number_total             10502
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048917csi20041108_095203_2.cif
_cod_data_source_block           2
_cod_database_code               4312158
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 0.34023(3) 0.65534(3) 0.84014(2) 0.0618(2) Uani 1 1 d . . .
Ag2 Ag 0.55083(8) 0.03437(5) 0.50978(5) 0.0612(3) Uani 0.50 1 d P . .
S1 S 0.18388(14) 0.50350(8) 0.75916(9) 0.0669(4) Uani 1 1 d . B .
S2 S 0.28938(8) 0.65969(6) 0.68230(7) 0.0414(3) Uani 1 1 d . B .
S3 S 0.54293(11) 0.64535(8) 0.85988(7) 0.0506(3) Uani 1 1 d . . .
S5 S 0.45445(15) 0.55511(9) 0.24733(9) 0.0687(4) Uani 1 1 d D . .
S6 S 0.40016(13) 0.02067(7) 0.37257(8) 0.0599(4) Uani 1 1 d . . .
S7 S 0.67961(16) -0.06398(8) 0.43990(9) 0.0707(4) Uani 1 1 d . A .
O4 O 0.6629(8) 0.1885(5) 0.5394(6) 0.087(3) Uani 0.50 1 d PD A 1
O5 O 0.7530(9) 0.3439(7) 0.5522(8) 0.110(4) Uani 0.50 1 d PD A 1
O6 O 0.7801(9) 0.2886(7) 0.6661(5) 0.096(3) Uani 0.50 1 d PD A 1
S8 S 0.7494(3) 0.2646(2) 0.5712(2) 0.0780(9) Uani 0.50 1 d PD A 1
C51 C 0.867(2) 0.2341(11) 0.5387(11) 0.30(3) Uani 0.50 1 d PD A 1
F4 F 0.9755(10) 0.2961(12) 0.5592(7) 0.198(9) Uani 0.50 1 d PD A 1
F5 F 0.8915(12) 0.1644(11) 0.5590(10) 0.171(5) Uani 0.50 1 d PD A 1
F6 F 0.8618(10) 0.2034(8) 0.4486(7) 0.139(4) Uani 0.50 1 d PD A 1
O1 O 0.2327(8) 0.7153(5) 0.9364(5) 0.110(3) Uani 0.69 1 d PD B 2
O2 O 0.3485(6) -0.1327(6) 0.0178(5) 0.099(2) Uani 0.69 1 d P . 2
O3 O 0.1585(8) 0.8455(5) 0.9413(5) 0.098(2) Uani 0.69 1 d PD C 2
S4 S 0.2367(2) 0.80795(16) 0.98599(16) 0.0688(6) Uani 0.69 1 d PD . 2
C52 C -0.175(2) 0.2149(12) 0.9239(9) 0.50(5) Uani 0.69 1 d PD . 2
F1 F -0.1595(13) 0.1339(7) 0.8752(9) 0.254(9) Uani 0.69 1 d PD D 2
F2 F -0.0592(8) 0.2585(8) 0.9540(8) 0.198(6) Uani 0.69 1 d PD E 2
F3 F 0.2210(11) -0.2414(13) 0.1141(7) 0.212(7) Uani 0.69 1 d P . 2
O1A O 0.3188(18) 0.7765(17) 0.9552(18) 0.187(15) Uani 0.31 1 d PD B 3
O2A O 0.1489(15) 0.8149(17) 1.019(3) 0.53(7) Uani 0.31 1 d PD B 3
O3A O 0.170(5) 0.675(2) 0.996(6) 0.77(13) Uani 0.31 1 d PD B 3
S4A S 0.2426(9) 0.7713(8) 1.0104(5) 0.133(4) Uani 0.31 1 d PD B 3
C1 C 0.2654(4) 0.3958(3) 0.6222(3) 0.0456(9) Uani 1 1 d . B .
H1 H 0.2429 0.3498 0.6471 0.055 Uiso 1 1 calc R . .
C2 C 0.2503(4) 0.4784(3) 0.6639(3) 0.0471(10) Uani 1 1 d . . .
C3 C 0.2891(3) 0.5485(2) 0.6282(3) 0.0396(8) Uani 1 1 d . B .
C4 C 0.3318(3) 0.5299(2) 0.5506(2) 0.0366(8) Uani 1 1 d . . .
H4 H 0.3552 0.5762 0.5262 0.044 Uiso 1 1 calc R B .
C4A C 0.3422(3) 0.4443(2) 0.5055(2) 0.0335(8) Uani 1 1 d . B .
C5A C 0.3784(3) 0.4247(2) 0.4204(2) 0.0340(8) Uani 1 1 d . . .
C5 C 0.3997(3) 0.4884(3) 0.3772(3) 0.0395(8) Uani 1 1 d . B .
H5 H 0.3965 0.5472 0.4067 0.047 Uiso 1 1 calc R . .
C6 C 0.4249(4) 0.4687(3) 0.2943(3) 0.0441(9) Uani 1 1 d . B .
C7 C 0.4281(3) 0.3813(3) 0.2496(3) 0.0408(9) Uani 1 1 d . . .
C8 C 0.4093(3) 0.3185(3) 0.2909(3) 0.0381(8) Uani 1 1 d . B .
H8 H 0.4121 0.2598 0.2605 0.046 Uiso 1 1 calc R . .
C8A C 0.3860(3) 0.3382(2) 0.3769(2) 0.0339(8) Uani 1 1 d . B .
C9 C 0.3705(3) 0.2725(2) 0.4213(2) 0.0360(8) Uani 1 1 d . . .
C10 C 0.3345(3) 0.2913(2) 0.5038(2) 0.0370(8) Uani 1 1 d . . .
C10A C 0.3128(3) 0.3778(2) 0.5447(3) 0.0376(8) Uani 1 1 d . . .
C11 C 0.3909(4) 0.1896(3) 0.3835(3) 0.0408(9) Uani 1 1 d . A .
H11 H 0.4147 0.1764 0.3277 0.049 Uiso 1 1 calc R . .
C12 C 0.3773(4) 0.1265(3) 0.4249(3) 0.0455(9) Uani 1 1 d . . .
C13 C 0.5000(4) 0.0449(3) 0.3018(3) 0.0496(10) Uani 1 1 d . . .
C14 C 0.6128(6) 0.0968(3) 0.3340(5) 0.0828(19) Uani 1 1 d . A .
H14 H 0.6372 0.1195 0.3940 0.099 Uiso 1 1 calc R . .
C15 C 0.6876(8) 0.1141(5) 0.2760(10) 0.132(5) Uani 1 1 d . . .
H15 H 0.7633 0.1516 0.2975 0.158 Uiso 1 1 calc R A .
C16 C 0.6599(13) 0.0816(7) 0.1936(10) 0.145(6) Uani 1 1 d . A .
H16 H 0.7159 0.0926 0.1563 0.174 Uiso 1 1 calc R . .
C17 C 0.5517(10) 0.0325(6) 0.1610(5) 0.104(3) Uani 1 1 d . . .
H17 H 0.5312 0.0113 0.1006 0.125 Uiso 1 1 calc R A .
C18 C 0.4668(6) 0.0112(4) 0.2153(3) 0.0672(14) Uani 1 1 d . A .
H18 H 0.3907 -0.0246 0.1923 0.081 Uiso 1 1 calc R . .
C19 C 0.6217(6) -0.1251(4) 0.3308(3) 0.0668(15) Uani 1 1 d . . .
C20 C 0.6859(7) -0.1044(4) 0.2682(4) 0.0778(18) Uani 1 1 d . A .
H20 H 0.7618 -0.0655 0.2822 0.093 Uiso 1 1 calc R . .
C21 C 0.6324(10) -0.1445(6) 0.1813(5) 0.104(3) Uani 1 1 d . . .
H21 H 0.6738 -0.1305 0.1370 0.125 Uiso 1 1 calc R A .
C22 C 0.5264(11) -0.2010(6) 0.1597(5) 0.108(3) Uani 1 1 d . A .
H22 H 0.4944 -0.2269 0.1012 0.130 Uiso 1 1 calc R . .
C23 C 0.4640(9) -0.2213(5) 0.2231(6) 0.105(3) Uani 1 1 d . . .
H23 H 0.3882 -0.2604 0.2087 0.126 Uiso 1 1 calc R A .
C24 C 0.5133(7) -0.1839(4) 0.3080(4) 0.0823(18) Uani 1 1 d . A .
H24 H 0.4713 -0.1993 0.3514 0.099 Uiso 1 1 calc R . .
C25 C 0.6597(4) -0.1449(3) 0.4931(3) 0.0496(10) Uani 1 1 d . . .
C26 C 0.6793(4) -0.2269(3) 0.4551(3) 0.0466(10) Uani 1 1 d . . .
H26 H 0.7029 -0.2397 0.3993 0.056 Uiso 1 1 calc R . .
C27 C 0.1719(4) 0.4117(2) 0.7919(2) 0.099(3) Uani 1 1 d G . .
C28 C 0.2634(4) 0.3968(3) 0.8334(3) 0.148(5) Uani 1 1 d G B .
H28 H 0.3378 0.4376 0.8438 0.177 Uiso 1 1 calc R . .
C29 C 0.2461(6) 0.3220(3) 0.8599(3) 0.233(11) Uani 1 1 d G B .
H29 H 0.3086 0.3118 0.8883 0.280 Uiso 1 1 calc R . .
C30 C 0.1372(6) 0.2622(3) 0.8447(4) 0.205(9) Uani 1 1 d G B .
H30 H 0.1253 0.2112 0.8628 0.246 Uiso 1 1 calc R . .
C31 C 0.0457(5) 0.2772(3) 0.8032(4) 0.319(16) Uani 1 1 d G B .
H31 H -0.0287 0.2363 0.7928 0.383 Uiso 1 1 calc R . .
C32 C 0.0630(4) 0.3519(2) 0.7767(3) 0.164(5) Uani 1 1 d G B .
H32 H 0.0005 0.3621 0.7483 0.196 Uiso 1 1 calc R . .
C33 C 0.1386(2) 0.65368(16) 0.67354(19) 0.0534(11) Uani 1 1 d G B .
C34 C 0.0950(3) 0.69650(15) 0.74513(19) 0.0757(17) Uani 1 1 d G B .
H34 H 0.1426 0.7249 0.7985 0.091 Uiso 1 1 calc R . .
C35 C -0.0213(3) 0.6977(2) 0.7383(2) 0.113(3) Uani 1 1 d G B .
H35 H -0.0537 0.7262 0.7870 0.136 Uiso 1 1 calc R . .
C36 C -0.0860(2) 0.6572(2) 0.6606(3) 0.133(4) Uani 1 1 d G B .
H36 H -0.1639 0.6590 0.6551 0.160 Uiso 1 1 calc R . .
C37 C -0.0417(3) 0.6137(2) 0.5897(2) 0.134(4) Uani 1 1 d G B .
H37 H -0.0896 0.5838 0.5366 0.161 Uiso 1 1 calc R . .
C38 C 0.0743(3) 0.6134(2) 0.59603(18) 0.085(2) Uani 1 1 d G B .
H38 H 0.1069 0.5856 0.5471 0.102 Uiso 1 1 calc R . .
C39 C 0.3337(10) 0.5198(12) 0.1665(7) 0.084(5) Uani 0.60 1 d PGDU F 1
C40 C 0.2238(13) 0.4743(13) 0.1761(7) 0.135(8) Uani 0.60 1 d PGU F 1
C41 C 0.1325(10) 0.4542(14) 0.1130(9) 0.186(9) Uani 0.60 1 d PGU F 1
C42 C 0.1513(13) 0.4796(14) 0.0402(7) 0.206(14) Uani 0.60 1 d PGU F 1
C43 C 0.2613(17) 0.5251(13) 0.0306(7) 0.213(15) Uani 0.60 1 d PGU F 1
C44 C 0.3525(12) 0.5452(13) 0.0937(8) 0.165(10) Uani 0.60 1 d PGU F 1
C39A C 0.3162(10) 0.529(2) 0.1878(10) 0.075(7) Uani 0.40 1 d PGDU F 2
C40A C 0.2126(17) 0.483(2) 0.2066(10) 0.105(8) Uani 0.40 1 d PGU F 2
C41A C 0.1123(12) 0.460(2) 0.1509(13) 0.186(9) Uani 0.40 1 d PGU F 2
C42A C 0.1155(14) 0.4831(19) 0.0765(11) 0.174(13) Uani 0.40 1 d PGU F 2
C43A C 0.219(2) 0.5298(18) 0.0578(10) 0.179(14) Uani 0.40 1 d PGU F 2
C44A C 0.3194(17) 0.553(2) 0.1134(12) 0.178(15) Uani 0.40 1 d PGU F 2
C45 C 0.6396(3) 0.75371(18) 0.90631(19) 0.0566(12) Uani 1 1 d G . .
C46 C 0.6014(3) 0.8297(2) 0.9224(2) 0.0667(14) Uani 1 1 d G B .
H46 H 0.5228 0.8245 0.9071 0.080 Uiso 1 1 calc R . .
C47 C 0.6782(4) 0.91314(19) 0.9610(2) 0.0849(19) Uani 1 1 d G B .
H47 H 0.6521 0.9650 0.9721 0.102 Uiso 1 1 calc R . .
C48 C 0.7933(3) 0.9206(2) 0.9835(2) 0.102(2) Uani 1 1 d G B .
H48 H 0.8458 0.9777 1.0099 0.123 Uiso 1 1 calc R . .
C49 C 0.8315(3) 0.8447(3) 0.9674(2) 0.126(3) Uani 1 1 d G B .
H49 H 0.9102 0.8498 0.9828 0.152 Uiso 1 1 calc R . .
C50 C 0.7547(3) 0.7612(2) 0.9288(2) 0.092(2) Uani 1 1 d G B .
H50 H 0.7809 0.7093 0.9178 0.110 Uiso 1 1 calc R . .
OS1 O 1.0436(6) 1.0087(5) 0.7912(5) 0.146(5) Uiso 0.50 1 d PRD . .
CS1 C 0.9816(5) 0.9610(4) 0.8185(4) 0.301(12) Uiso 1 1 d RD . .
CS2 C 0.8708(5) 0.9049(4) 0.7575(3) 0.174(5) Uiso 1 1 d RD . .
CS3 C 0.9154(7) 0.9006(6) 0.6798(4) 0.41(2) Uiso 1 1 d RD . .
CS4 C 1.0255(6) 0.9391(6) 0.7092(5) 0.77(6) Uiso 1 1 d RD . .
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'
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'
F F 0.0171 0.0103 '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
O1 Ag1 O1A 30.1(4) . . ?
O1 Ag1 S3 130.1(3) . . ?
O1A Ag1 S3 108.0(7) . . ?
O1 Ag1 S1 98.0(2) . . ?
O1A Ag1 S1 128.0(4) . . ?
S3 Ag1 S1 115.69(5) . . ?
O1 Ag1 S2 113.9(2) . . ?
O1A Ag1 S2 116.0(8) . . ?
S3 Ag1 S2 110.31(3) . . ?
S1 Ag1 S2 73.81(4) . . ?
Ag2 Ag2 O4 154.1(2) 2_656 . ?
Ag2 Ag2 S6 86.40(7) 2_656 2_656 ?
O4 Ag2 S6 109.8(2) . 2_656 ?
Ag2 Ag2 S7 95.74(7) 2_656 . ?
O4 Ag2 S7 107.0(2) . . ?
S6 Ag2 S7 78.41(4) 2_656 . ?
Ag2 Ag2 S6 63.48(6) 2_656 . ?
O4 Ag2 S6 98.6(2) . . ?
S6 Ag2 S6 149.88(4) 2_656 . ?
S7 Ag2 S6 103.32(5) . . ?
C27 S1 C2 103.72(19) . . ?
C27 S1 Ag1 120.70(18) . . ?
C2 S1 Ag1 96.13(15) . . ?
C3 S2 C33 102.41(16) . . ?
C3 S2 Ag1 95.83(14) . . ?
C33 S2 Ag1 105.17(10) . . ?
C45 S3 C7 101.62(18) . 2_666 ?
C45 S3 Ag1 110.33(12) . . ?
C7 S3 Ag1 99.33(13) 2_666 . ?
C6 S5 C39 102.2(6) . . ?
C6 S5 C39A 98.8(10) . . ?
C39 S5 C39A 13.7(9) . . ?
C13 S6 C12 102.6(2) . . ?
C13 S6 Ag2 121.68(16) . 2_656 ?
C12 S6 Ag2 105.15(14) . 2_656 ?
C13 S6 Ag2 99.62(17) . . ?
C12 S6 Ag2 92.52(15) . . ?
Ag2 S6 Ag2 30.12(4) 2_656 . ?
C25 S7 C19 105.0(2) . . ?
C25 S7 Ag2 103.74(16) . . ?
C19 S7 Ag2 109.8(2) . . ?
S8 O4 Ag2 160.2(7) . . ?
O4 S8 O5 123.9(6) . . ?
O4 S8 O6 112.1(5) . . ?
O5 S8 O6 108.1(6) . . ?
O4 S8 C51 103.8(7) . . ?
O5 S8 C51 107.1(8) . . ?
O6 S8 C51 98.5(7) . . ?
F5 C51 F6 101.0(16) . . ?
F5 C51 F4 101.3(19) . . ?
F6 C51 F4 100.2(19) . . ?
F5 C51 S8 118.6(17) . . ?
F6 C51 S8 112.1(14) . . ?
F4 C51 S8 120.6(14) . . ?
S4 O1 Ag1 133.4(6) . . ?
O2 S4 O1 116.0(5) 1_566 . ?
O2 S4 O3 113.6(5) 1_566 . ?
O1 S4 O3 112.2(5) . . ?
O2 S4 C52 106.4(7) 1_566 2_567 ?
O1 S4 C52 97.1(8) . 2_567 ?
O3 S4 C52 109.8(11) . 2_567 ?
F3 C52 F2 118.7(19) 2_556 . ?
F3 C52 F1 111.2(16) 2_556 . ?
F2 C52 F1 97(2) . . ?
F3 C52 S4 118(2) 2_556 2_567 ?
F2 C52 S4 104.8(12) . 2_567 ?
F1 C52 S4 103.8(13) . 2_567 ?
S4A O1A Ag1 125.5(15) . . ?
O1A S4A O2A 124(2) . . ?
O1A S4A O3A 113(2) . . ?
O2A S4A O3A 99(2) . . ?
C2 C1 C10A 122.2(4) . . ?
C2 C1 H1 118.9 . . ?
C10A C1 H1 118.9 . . ?
C1 C2 C3 118.7(4) . . ?
C1 C2 S1 124.2(3) . . ?
C3 C2 S1 117.2(3) . . ?
C4 C3 C2 118.9(4) . . ?
C4 C3 S2 118.6(3) . . ?
C2 C3 S2 122.4(3) . . ?
C3 C4 C4A 122.6(3) . . ?
C3 C4 H4 118.7 . . ?
C4A C4 H4 118.7 . . ?
C10A C4A C4 117.9(3) . . ?
C10A C4A C5A 120.9(3) . . ?
C4 C4A C5A 121.2(3) . . ?
C5 C5A C8A 118.5(3) . . ?
C5 C5A C4A 121.8(3) . . ?
C8A C5A C4A 119.6(3) . . ?
C6 C5 C5A 122.4(4) . . ?
C6 C5 H5 118.8 . . ?
C5A C5 H5 118.8 . . ?
C5 C6 C7 119.2(4) . . ?
C5 C6 S5 118.5(3) . . ?
C7 C6 S5 122.3(3) . . ?
C8 C7 C6 119.4(4) . . ?
C8 C7 S3 121.4(3) . 2_666 ?
C6 C7 S3 119.2(3) . 2_666 ?
C7 C8 C8A 122.1(4) . . ?
C7 C8 H8 118.9 . . ?
C8A C8 H8 118.9 . . ?
C8 C8A C5A 118.3(3) . . ?
C8 C8A C9 121.9(3) . . ?
C5A C8A C9 119.7(3) . . ?
C11 C9 C10 118.7(3) . . ?
C11 C9 C8A 121.0(3) . . ?
C10 C9 C8A 120.3(3) . . ?
C26 C10 C9 118.9(4) 2_656 . ?
C26 C10 C10A 121.5(4) 2_656 . ?
C9 C10 C10A 119.6(3) . . ?
C1 C10A C4A 119.5(4) . . ?
C1 C10A C10 121.5(3) . . ?
C4A C10A C10 119.0(3) . . ?
C12 C11 C9 121.9(4) . . ?
C12 C11 H11 119.1 . . ?
C9 C11 H11 119.1 . . ?
C11 C12 C25 119.5(4) . 2_656 ?
C11 C12 S6 120.1(3) . . ?
C25 C12 S6 120.3(3) 2_656 . ?
C18 C13 C14 120.4(6) . . ?
C18 C13 S6 119.5(4) . . ?
C14 C13 S6 120.1(5) . . ?
C15 C14 C13 117.9(8) . . ?
C15 C14 H14 121.1 . . ?
C13 C14 H14 121.1 . . ?
C16 C15 C14 123.4(10) . . ?
C16 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
C15 C16 C17 119.9(9) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C18 121.4(9) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C13 C18 C17 117.0(7) . . ?
C13 C18 H18 121.5 . . ?
C17 C18 H18 121.5 . . ?
C20 C19 C24 120.0(6) . . ?
C20 C19 S7 117.0(6) . . ?
C24 C19 S7 122.6(4) . . ?
C19 C20 C21 116.8(8) . . ?
C19 C20 H20 121.6 . . ?
C21 C20 H20 121.6 . . ?
C22 C21 C20 122.8(7) . . ?
C22 C21 H21 118.6 . . ?
C20 C21 H21 118.6 . . ?
C21 C22 C23 119.6(8) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C24 C23 C22 119.2(9) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C19 C24 C23 121.5(7) . . ?
C19 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C26 C25 C12 119.0(4) . 2_656 ?
C26 C25 S7 121.0(3) . . ?
C12 C25 S7 120.0(3) 2_656 . ?
C25 C26 C10 122.0(4) . 2_656 ?
C25 C26 H26 119.0 . . ?
C10 C26 H26 119.0 2_656 . ?
C28 C27 C32 120.0 . . ?
C28 C27 S1 123.45(12) . . ?
C32 C27 S1 116.53(12) . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C31 120.0 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C27 120.0 . . ?
C31 C32 H32 120.0 . . ?
C27 C32 H32 120.0 . . ?
C38 C33 C34 122.4 . . ?
C38 C33 S2 119.26(16) . . ?
C34 C33 S2 118.17(17) . . ?
C33 C34 C35 119.1 . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C36 C35 C34 118.6 . . ?
C36 C35 H35 120.7 . . ?
C34 C35 H35 120.7 . . ?
C35 C36 C37 121.7 . . ?
C35 C36 H36 119.2 . . ?
C37 C36 H36 119.2 . . ?
C36 C37 C38 119.9 . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C33 C38 C37 118.3 . . ?
C33 C38 H38 120.8 . . ?
C37 C38 H38 120.8 . . ?
C40 C39 C44 120.0 . . ?
C40 C39 S5 123.2(9) . . ?
C44 C39 S5 116.7(9) . . ?
C41 C40 C39 120.0 . . ?
C42 C41 C40 120.0 . . ?
C43 C42 C41 120.0 . . ?
C42 C43 C44 120.0 . . ?
C43 C44 C39 120.0 . . ?
C40A C39A C44A 120.0 . . ?
C40A C39A S5 125.3(15) . . ?
C44A C39A S5 114.4(15) . . ?
C41A C40A C39A 120.0 . . ?
C40A C41A C42A 120.0 . . ?
C43A C42A C41A 120.0 . . ?
C42A C43A C44A 120.0 . . ?
C43A C44A C39A 120.0 . . ?
C46 C45 C50 120.0 . . ?
C46 C45 S3 121.3(2) . . ?
C50 C45 S3 118.6(2) . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C48 C47 C46 120.0 . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C48 C49 120.0 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C50 C49 C48 120.0 . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C49 C50 C45 120.0 . . ?
C49 C50 H50 120.0 . . ?
C45 C50 H50 120.0 . . ?
CS1 OS1 CS4 90.2 . . ?
OS1 CS1 CS2 113.8 . . ?
OS1 CS1 CS4 51.5 . . ?
CS2 CS1 CS4 74.6 . . ?
CS3 CS2 CS1 98.4 . . ?
CS4 CS3 CS2 99.2 . . ?
CS3 CS4 OS1 113.3 . . ?
CS3 CS4 CS1 87.4 . . ?
OS1 CS4 CS1 38.3 . . ?
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
Ag1 O1 2.239(6) . ?
Ag1 O1A 2.37(2) . ?
Ag1 S3 2.5096(13) . ?
Ag1 S1 2.6447(15) . ?
Ag1 S2 2.6763(11) . ?
Ag2 Ag2 1.3919(18) 2_656 ?
Ag2 O4 2.438(7) . ?
Ag2 S6 2.4820(13) 2_656 ?
Ag2 S7 2.5709(16) . ?
Ag2 S6 2.7683(16) . ?
S1 C27 1.721(3) . ?
S1 C2 1.773(4) . ?
S2 C3 1.770(4) . ?
S2 C33 1.796(2) . ?
S3 C45 1.783(3) . ?
S3 C7 1.792(4) 2_666 ?
S5 C6 1.777(4) . ?
S5 C39 1.791(6) . ?
S5 C39A 1.791(6) . ?
S6 C13 1.763(5) . ?
S6 C12 1.784(4) . ?
S6 Ag2 2.4820(13) 2_656 ?
S7 C25 1.772(4) . ?
S7 C19 1.788(6) . ?
O4 S8 1.354(8) . ?
O5 S8 1.418(9) . ?
O6 S8 1.500(9) . ?
S8 C51 1.68(3) . ?
C51 F5 1.375(17) . ?
C51 F6 1.409(18) . ?
C51 F4 1.39(2) . ?
O1 S4 1.479(7) . ?
O2 S4 1.423(8) 1_544 ?
O3 S4 1.526(8) . ?
S4 O2 1.423(8) 1_566 ?
S4 C52 1.781(15) 2_567 ?
C52 F3 1.07(3) 2_556 ?
C52 F2 1.39(2) . ?
C52 F1 1.39(2) . ?
C52 S4 1.781(15) 2_567 ?
F3 C52 1.07(3) 2_556 ?
O1A S4A 1.322(14) . ?
O2A S4A 1.47(2) . ?
O3A S4A 1.549(18) . ?
C1 C2 1.381(6) . ?
C1 C10A 1.398(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.430(6) . ?
C3 C4 1.372(6) . ?
C4 C4A 1.415(5) . ?
C4 H4 0.9500 . ?
C4A C10A 1.407(5) . ?
C4A C5A 1.450(5) . ?
C5A C5 1.410(5) . ?
C5A C8A 1.410(5) . ?
C5 C6 1.369(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.411(6) . ?
C7 C8 1.375(6) . ?
C7 S3 1.792(4) 2_666 ?
C8 C8A 1.410(6) . ?
C8 H8 0.9500 . ?
C8A C9 1.455(5) . ?
C9 C11 1.402(5) . ?
C9 C10 1.409(5) . ?
C10 C26 1.398(6) 2_656 ?
C10 C10A 1.468(5) . ?
C11 C12 1.382(6) . ?
C11 H11 0.9500 . ?
C12 C25 1.407(6) 2_656 ?
C13 C18 1.368(7) . ?
C13 C14 1.398(8) . ?
C14 C15 1.381(13) . ?
C14 H14 0.9500 . ?
C15 C16 1.296(18) . ?
C15 H15 0.9500 . ?
C16 C17 1.343(16) . ?
C16 H16 0.9500 . ?
C17 C18 1.430(10) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.383(8) . ?
C19 C24 1.377(10) . ?
C20 C21 1.433(11) . ?
C20 H20 0.9500 . ?
C21 C22 1.339(13) . ?
C21 H21 0.9500 . ?
C22 C23 1.381(13) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(11) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.385(6) . ?
C25 C12 1.407(6) 2_656 ?
C26 C10 1.398(6) 2_656 ?
C26 H26 0.9500 . ?
C27 C28 1.3900 . ?
C27 C32 1.3900 . ?
C28 C29 1.3900 . ?
C28 H28 0.9500 . ?
C29 C30 1.3900 . ?
C29 H29 0.9500 . ?
C30 C31 1.3900 . ?
C30 H30 0.9500 . ?
C31 C32 1.3900 . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.3538 . ?
C33 C34 1.3752 . ?
C34 C35 1.4101 . ?
C34 H34 0.9500 . ?
C35 C36 1.3586 . ?
C35 H35 0.9500 . ?
C36 C37 1.3759 . ?
C36 H36 0.9500 . ?
C37 C38 1.4019 . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.3900 . ?
C39 C44 1.3900 . ?
C40 C41 1.3900 . ?
C41 C42 1.3900 . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C39A C40A 1.3900 . ?
C39A C44A 1.3900 . ?
C40A C41A 1.3900 . ?
C41A C42A 1.3900 . ?
C42A C43A 1.3900 . ?
C43A C44A 1.3900 . ?
C45 C46 1.3900 . ?
C45 C50 1.3900 . ?
C46 C47 1.3900 . ?
C46 H46 0.9500 . ?
C47 C48 1.3900 . ?
C47 H47 0.9500 . ?
C48 C49 1.3900 . ?
C48 H48 0.9500 . ?
C49 C50 1.3900 . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
OS1 CS1 1.1477 . ?
OS1 CS4 1.4485 . ?
CS1 CS2 1.5404 . ?
CS1 CS4 1.8510 . ?
CS2 CS3 1.3948 . ?
CS3 CS4 1.3218 . ?
