#------------------------------------------------------------------------------
#$Date: 2020-09-25 05:24:11 +0300 (Fri, 25 Sep 2020) $
#$Revision: 256752 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/13/7241301.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_7241301
loop_
_publ_author_name
'Ju, Huiyeong'
'Lee, Jai Young'
'Lee, Shim Sung'
_publ_section_title
;
 Influence of anion and mole-ratio on the formation of 2-D coordination
 networks of thiacalix[4]-bis-monothiacrown-5
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE01198C
_journal_year                    2020
_chemical_formula_moiety
'2(C128 H130 Ag4 F12 O32 S18), 2(C3.5 H4), 2(C0.5 H0.5 Cl1.5), 2(C0.5 H2.0 O0.5)'
_chemical_formula_sum            'C265 H273 Ag8 Cl3 F24 O65 P0 S36'
_chemical_formula_weight         7077.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-06-08 deposited with the CCDC.	2020-09-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.978(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   29.0458(15)
_cell_length_b                   26.4503(14)
_cell_length_c                   19.6654(11)
_cell_measurement_reflns_used    5626
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      17.47
_cell_measurement_theta_min      2.24
_cell_volume                     14923.2(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1127
_diffrn_reflns_av_unetI/netI     0.1426
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            74128
_diffrn_reflns_point_group_measured_fraction_full 0.803
_diffrn_reflns_point_group_measured_fraction_max 0.793
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.047
_exptl_absorpt_coefficient_mu    0.882
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5560
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_description       block
_exptl_crystal_F_000             7204
_exptl_crystal_size_max          0.168
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.125
_refine_diff_density_max         0.912
_refine_diff_density_min         -0.974
_refine_diff_density_rms         0.118
_refine_ls_abs_structure_details
; 
 Flack x determined using 3372 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1864
_refine_ls_number_reflns         23286
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1494
_refine_ls_R_factor_gt           0.0743
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1034P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1657
_refine_ls_wR_factor_ref         0.2129
_reflns_Friedel_coverage         0.591
_reflns_Friedel_fraction_full    0.608
_reflns_Friedel_fraction_max     0.590
_reflns_number_gt                12811
_reflns_number_total             23286
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01198c2.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7241301
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.866
_shelx_estimated_absorpt_t_max   0.898
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.47864(5) 0.17393(5) 0.86902(7) 0.0523(4) Uani 1 1 d . . . . .
Ag2 Ag 0.61572(6) 0.24339(5) 0.96973(9) 0.0679(5) Uani 1 1 d . . . . .
Ag3 Ag 0.53004(6) 0.34504(7) 0.83105(9) 0.0761(5) Uani 1 1 d . . . . .
Ag4 Ag 0.87581(5) -0.20320(5) 1.07435(7) 0.0514(4) Uani 1 1 d . . . . .
S1 S 0.18916(19) 0.08361(19) 1.0464(2) 0.0574(13) Uani 1 1 d . . . . .
S2 S 0.32643(18) -0.06366(18) 1.0617(2) 0.0555(13) Uani 1 1 d . . . . .
S3 S 0.31287(18) -0.0647(2) 0.7751(2) 0.0613(14) Uani 1 1 d . . . . .
S4 S 0.16330(18) 0.06892(19) 0.7609(2) 0.0557(13) Uani 1 1 d . . . . .
S5 S 0.40554(16) 0.17555(16) 0.9239(2) 0.0457(10) Uani 1 1 d . . . . .
S6 S 0.10731(16) -0.18214(16) 0.8891(2) 0.0464(11) Uani 1 1 d . . . . .
S7 S 0.65688(18) -0.07758(18) 1.0869(2) 0.0545(12) Uani 1 1 d . . . . .
S8 S 0.63554(16) -0.08158(17) 0.8007(2) 0.0476(11) Uani 1 1 d . . . . .
S9 S 0.77567(18) 0.06276(18) 0.8063(2) 0.0528(12) Uani 1 1 d . . . . .
S10 S 0.79206(16) 0.07284(17) 1.0911(2) 0.0490(11) Uani 1 1 d . . . . .
S11 S 0.56141(15) 0.16860(16) 0.9363(2) 0.0440(10) Uani 1 1 d . . . . .
S12 S 0.86858(16) -0.18363(16) 0.9489(2) 0.0447(10) Uani 1 1 d . . . . .
S13 S 0.34377(16) 0.25928(18) 0.4561(3) 0.0537(12) Uani 1 1 d . . . . .
S14 S 0.47363(17) 0.41496(16) 0.4735(3) 0.0529(12) Uani 1 1 d . . . . .
S15 S 0.61843(16) 0.27482(16) 0.4895(3) 0.0502(12) Uani 1 1 d . . . . .
S16 S 0.48845(16) 0.11863(15) 0.4837(3) 0.0499(11) Uani 1 1 d . . . . .
S17 S 0.48493(17) 0.25754(16) 0.7996(2) 0.0475(11) Uani 1 1 d . . . . .
S18 S 0.45331(16) 0.28117(17) 0.1496(2) 0.0481(11) Uani 1 1 d . . . . .
F1 F 0.4807(8) 0.0021(6) 0.7632(11) 0.151(7) Uani 1 1 d . . . . .
F2 F 0.5005(7) 0.0352(7) 0.6793(9) 0.140(7) Uani 1 1 d . . . . .
F3 F 0.4341(7) 0.0396(9) 0.6937(14) 0.218(15) Uani 1 1 d . . . . .
F4 F 0.7142(10) 0.2455(12) 1.2036(15) 0.226(13) Uani 1 1 d . . . . .
F5 F 0.7593(6) 0.2157(7) 1.1433(9) 0.134(7) Uani 1 1 d . . . . .
F6 F 0.7516(10) 0.3008(6) 1.1763(13) 0.192(11) Uani 1 1 d . . . . .
F7 F 0.3826(8) 0.4405(9) 0.7794(15) 0.194(10) Uani 1 1 d . . . . .
F8 F 0.4210(10) 0.4740(7) 0.7083(12) 0.182(10) Uani 1 1 d . . . . .
F9 F 0.4335(7) 0.4991(6) 0.8072(10) 0.145(7) Uani 1 1 d . . . . .
F10 F 0.7212(7) -0.2833(9) 1.1362(9) 0.159(9) Uani 1 1 d . . . . .
F11 F 0.7328(8) -0.2181(7) 1.1851(13) 0.179(10) Uani 1 1 d . . . . .
F12 F 0.7713(6) -0.2850(9) 1.2172(9) 0.172(10) Uani 1 1 d . . . . .
O1 O 0.2858(4) 0.0430(4) 1.0345(5) 0.044(3) Uani 1 1 d . . . . .
O2 O 0.3639(4) 0.1204(4) 1.0535(5) 0.045(3) Uani 1 1 d . . . . .
O3 O 0.3178(5) 0.1314(5) 0.8191(7) 0.071(4) Uani 1 1 d . . . . .
O4 O 0.2673(4) 0.0359(4) 0.7983(5) 0.049(3) Uani 1 1 d . . . . .
O5 O 0.1634(4) 0.0290(4) 0.9070(6) 0.046(3) Uani 1 1 d . . . . .
O6 O 0.1024(6) -0.0620(6) 0.8805(15) 0.164(13) Uani 1 1 d . . . . .
O7 O 0.2138(5) -0.1666(5) 0.8665(8) 0.076(4) Uani 1 1 d . . . . .
O8 O 0.2791(4) -0.0849(4) 0.9124(6) 0.045(3) Uani 1 1 d . . . . .
O9 O 0.7436(4) 0.0893(4) 0.9452(5) 0.038(3) Uani 1 1 d . . . . .
O10 O 0.6696(4) 0.1721(4) 0.9198(6) 0.054(3) Uani 1 1 d . . . . .
O11 O 0.5683(4) 0.0476(4) 0.9686(7) 0.056(3) Uani 1 1 d . . . . .
O12 O 0.6298(4) -0.0329(4) 0.9426(5) 0.044(3) Uani 1 1 d . . . . .
O13 O 0.7511(4) -0.0355(4) 1.0636(5) 0.041(3) Uani 1 1 d . . . . .
O14 O 0.8340(4) -0.1116(4) 1.0679(5) 0.047(3) Uani 1 1 d . . . . .
O15 O 0.7854(4) -0.1378(4) 0.8418(5) 0.046(3) Uani 1 1 d . . . . .
O16 O 0.7340(4) -0.0439(4) 0.8301(5) 0.041(3) Uani 1 1 d . . . . .
O17 O 0.4267(4) 0.2036(4) 0.5333(6) 0.043(3) Uani 1 1 d . . . . .
O18 O 0.4134(4) 0.2210(4) 0.6704(6) 0.053(3) Uani 1 1 d . . . . .
O19 O 0.5486(4) 0.3150(4) 0.6990(6) 0.053(3) Uani 1 1 d . . . . .
O20 O 0.5361(4) 0.3311(4) 0.5414(5) 0.041(3) Uani 1 1 d . . . . .
O21 O 0.5339(4) 0.2122(4) 0.4245(6) 0.039(3) Uani 1 1 d . . . . .
O22 O 0.5125(5) 0.2099(5) 0.2666(7) 0.072(4) Uani 1 1 d . . . . .
O23 O 0.4232(4) 0.3512(5) 0.2664(6) 0.057(3) Uani 1 1 d . . . . .
O24 O 0.4167(4) 0.3286(4) 0.4038(6) 0.042(3) Uani 1 1 d . . . . .
O25 O 0.4630(9) 0.0951(9) 0.8072(14) 0.154(9) Uani 1 1 d . U . . .
O26 O 0.5169(8) 0.1156(8) 0.7494(9) 0.113(6) Uani 1 1 d . . . . .
O27 O 0.6610(9) 0.2242(10) 1.0795(13) 0.139(10) Uani 1 1 d . . . . .
O28 O 0.7087(14) 0.2890(7) 1.0435(11) 0.204(17) Uani 1 1 d . . . . .
O29 O 0.4863(9) 0.4092(9) 0.7537(17) 0.169(11) Uani 1 1 d . . . . .
O30 O 0.4714(13) 0.4021(13) 0.843(2) 0.220(14) Uani 1 1 d . U . . .
O31 O 0.8303(5) -0.2301(6) 1.1505(8) 0.079(4) Uani 1 1 d . . . . .
O32 O 0.7772(7) -0.2435(6) 1.0585(9) 0.095(5) Uani 1 1 d . . . . .
C1 C 0.2096(6) 0.0195(6) 1.0518(8) 0.042(4) Uani 1 1 d . . . . .
C2 C 0.1797(6) -0.0153(8) 1.0689(8) 0.051(5) Uani 1 1 d . . . . .
H2A H 0.1487 -0.0055 1.0726 0.061 Uiso 1 1 calc R U . . .
C3 C 0.1930(8) -0.0655(7) 1.0814(8) 0.059(6) Uani 1 1 d . . . . .
H3A H 0.1722 -0.0897 1.0954 0.071 Uiso 1 1 calc R U . . .
C4 C 0.2385(7) -0.0788(7) 1.0725(8) 0.051(5) Uani 1 1 d . . . . .
H4A H 0.2484 -0.1129 1.0787 0.061 Uiso 1 1 calc R U . . .
C5 C 0.2685(6) -0.0431(7) 1.0550(7) 0.040(4) Uani 1 1 d . . . . .
C6 C 0.2549(6) 0.0063(6) 1.0462(7) 0.039(4) Uani 1 1 d . . . . .
C7 C 0.3459(6) -0.0454(6) 0.9845(9) 0.041(4) Uani 1 1 d . . . . .
C8 C 0.3877(7) -0.0218(7) 0.9860(10) 0.056(5) Uani 1 1 d . . . . .
H8A H 0.4040 -0.0121 1.0297 0.067 Uiso 1 1 calc R U . . .
C9 C 0.4073(7) -0.0113(6) 0.9310(10) 0.050(5) Uani 1 1 d . . . . .
H9A H 0.4378 0.0026 0.9358 0.060 Uiso 1 1 calc R U . . .
C10 C 0.3819(7) -0.0212(6) 0.8658(11) 0.058(5) Uani 1 1 d . . . . .
H10A H 0.3941 -0.0115 0.8257 0.070 Uiso 1 1 calc R U . . .
C11 C 0.3383(6) -0.0456(7) 0.8594(9) 0.052(5) Uani 1 1 d . . . . .
C12 C 0.3196(6) -0.0593(6) 0.9171(8) 0.038(4) Uani 1 1 d . . . . .
C13 C 0.2532(6) -0.0504(7) 0.7651(8) 0.047(4) Uani 1 1 d . . . . .
C14 C 0.2226(7) -0.0880(7) 0.7361(8) 0.050(5) Uani 1 1 d . . . . .
H14A H 0.2337 -0.1210 0.7288 0.060 Uiso 1 1 calc R U . . .
C15 C 0.1763(7) -0.0767(8) 0.7182(8) 0.055(5) Uani 1 1 d . . . . .
H15A H 0.1557 -0.1020 0.6969 0.065 Uiso 1 1 calc R U . . .
C16 C 0.1587(6) -0.0295(7) 0.7304(8) 0.047(4) Uani 1 1 d . . . . .
H16A H 0.1260 -0.0236 0.7213 0.056 Uiso 1 1 calc R U . . .
C17 C 0.1884(7) 0.0089(7) 0.7557(8) 0.048(4) Uani 1 1 d . . . . .
C18 C 0.2360(6) -0.0019(6) 0.7743(8) 0.036(4) Uani 1 1 d . . . . .
C19 C 0.1866(7) 0.0976(7) 0.8404(9) 0.053(5) Uani 1 1 d . . . . .
C20 C 0.2066(6) 0.1450(7) 0.8356(10) 0.053(5) Uani 1 1 d . . . . .
H20A H 0.2115 0.1582 0.7924 0.064 Uiso 1 1 calc R U . . .
C21 C 0.2189(6) 0.1719(7) 0.8943(11) 0.053(5) Uani 1 1 d . . . . .
H21A H 0.2299 0.2056 0.8917 0.063 Uiso 1 1 calc R U . . .
C22 C 0.2156(7) 0.1511(8) 0.9586(10) 0.061(6) Uani 1 1 d . . . . .
H22A H 0.2259 0.1705 0.9988 0.074 Uiso 1 1 calc R U . . .
C23 C 0.1985(7) 0.1045(6) 0.9652(9) 0.047(4) Uani 1 1 d . . . . .
C24 C 0.1825(6) 0.0773(6) 0.9040(9) 0.046(4) Uani 1 1 d . . . . .
C25 C 0.3107(7) 0.0640(7) 1.0960(9) 0.056(5) Uani 1 1 d . . . . .
H25A H 0.3385 0.0430 1.1114 0.067 Uiso 1 1 calc R U . . .
H25B H 0.2906 0.0628 1.1323 0.067 Uiso 1 1 calc R U . . .
C26 C 0.3255(7) 0.1164(7) 1.0882(10) 0.059(5) Uani 1 1 d . . . . .
H26A H 0.2992 0.1358 1.0626 0.071 Uiso 1 1 calc R U . . .
H26B H 0.3335 0.1319 1.1343 0.071 Uiso 1 1 calc R U . . .
C27 C 0.3802(8) 0.1699(7) 1.0541(9) 0.060(5) Uani 1 1 d . . . . .
H27A H 0.3898 0.1809 1.1023 0.072 Uiso 1 1 calc R U . . .
H27B H 0.3546 0.1923 1.0329 0.072 Uiso 1 1 calc R U . . .
C28 C 0.4208(7) 0.1749(7) 1.0154(9) 0.056(5) Uani 1 1 d . . . . .
H28A H 0.4425 0.1465 1.0286 0.067 Uiso 1 1 calc R U . . .
H28B H 0.4376 0.2066 1.0301 0.067 Uiso 1 1 calc R U . . .
C29 C 0.3829(6) 0.1107(6) 0.9091(9) 0.044(4) Uani 1 1 d . . . . .
H29A H 0.3981 0.0946 0.8729 0.053 Uiso 1 1 calc R U . . .
H29B H 0.3912 0.0909 0.9519 0.053 Uiso 1 1 calc R U . . .
C30 C 0.3322(7) 0.1089(7) 0.8880(9) 0.058(5) Uani 1 1 d . . . . .
H30A H 0.3168 0.1273 0.9222 0.070 Uiso 1 1 calc R U . . .
H30B H 0.3216 0.0732 0.8874 0.070 Uiso 1 1 calc R U . . .
C31 C 0.3219(8) 0.0950(8) 0.7667(10) 0.070(6) Uani 1 1 d . . . . .
H31A H 0.3469 0.0709 0.7849 0.084 Uiso 1 1 calc R U . . .
H31B H 0.3321 0.1129 0.7274 0.084 Uiso 1 1 calc R U . . .
C32 C 0.2800(7) 0.0662(8) 0.7410(9) 0.066(6) Uani 1 1 d . . . . .
H32A H 0.2859 0.0437 0.7030 0.079 Uiso 1 1 calc R U . . .
H32B H 0.2542 0.0894 0.7231 0.079 Uiso 1 1 calc R U . . .
C33 C 0.1149(8) 0.0301(8) 0.9099(14) 0.080(7) Uani 1 1 d . . . . .
H33A H 0.0995 0.0536 0.8741 0.096 Uiso 1 1 calc R U . . .
H33B H 0.1101 0.0436 0.9553 0.096 Uiso 1 1 calc R U . . .
C34 C 0.0921(8) -0.0199(11) 0.8997(19) 0.117(11) Uani 1 1 d . . . . .
H34A H 0.0827 -0.0269 0.9451 0.140 Uiso 1 1 calc R U . . .
H34B H 0.0627 -0.0123 0.8687 0.140 Uiso 1 1 calc R U . . .
C35 C 0.1448(8) -0.0834(8) 0.8980(13) 0.079(7) Uani 1 1 d . . . . .
H35A H 0.1660 -0.0599 0.9269 0.095 Uiso 1 1 calc R U . . .
H35B H 0.1585 -0.0911 0.8561 0.095 Uiso 1 1 calc R U . . .
C36 C 0.1392(8) -0.1317(6) 0.9374(10) 0.063(6) Uani 1 1 d . . . . .
H36A H 0.1233 -0.1233 0.9769 0.076 Uiso 1 1 calc R U . . .
H36B H 0.1707 -0.1444 0.9564 0.076 Uiso 1 1 calc R U . . .
C37 C 0.1397(7) -0.1946(10) 0.8201(12) 0.080(7) Uani 1 1 d . . . . .
H37A H 0.1234 -0.2218 0.7912 0.095 Uiso 1 1 calc R U . . .
H37B H 0.1384 -0.1639 0.7911 0.095 Uiso 1 1 calc R U . . .
C38 C 0.1883(8) -0.2092(9) 0.8381(12) 0.083(7) Uani 1 1 d . . . . .
H38A H 0.1913 -0.2372 0.8720 0.099 Uiso 1 1 calc R U . . .
H38B H 0.2005 -0.2210 0.7966 0.099 Uiso 1 1 calc R U . . .
C39 C 0.2600(8) -0.1716(9) 0.8772(13) 0.084(7) Uani 1 1 d . . . . .
H39A H 0.2765 -0.1945 0.8527 0.101 Uiso 1 1 calc R U . . .
C40 C 0.2829(7) -0.1368(7) 0.9326(10) 0.058(5) Uani 1 1 d . . . . .
H40A H 0.2683 -0.1414 0.9744 0.070 Uiso 1 1 calc R U . . .
H40B H 0.3162 -0.1458 0.9443 0.070 Uiso 1 1 calc R U . . .
C41 C 0.6663(6) -0.1028(6) 1.0060(8) 0.043(4) Uani 1 1 d . . . . .
C42 C 0.6854(7) -0.1506(7) 1.0080(9) 0.049(4) Uani 1 1 d . . . . .
H42A H 0.6944 -0.1668 1.0512 0.059 Uiso 1 1 calc R U . . .
C43 C 0.6916(6) -0.1752(6) 0.9490(10) 0.049(5) Uani 1 1 d . . . . .
H43A H 0.7046 -0.2082 0.9509 0.058 Uiso 1 1 calc R U . . .
C44 C 0.6787(6) -0.1514(6) 0.8867(9) 0.044(4) Uani 1 1 d . . . . .
H44A H 0.6842 -0.1676 0.8456 0.053 Uiso 1 1 calc R U . . .
C45 C 0.6574(5) -0.1036(6) 0.8832(8) 0.035(4) Uani 1 1 d . . . . .
C46 C 0.6492(6) -0.0796(7) 0.9429(8) 0.042(4) Uani 1 1 d . . . . .
C47 C 0.6550(6) -0.0189(6) 0.7959(8) 0.040(4) Uani 1 1 d . . . . .
C48 C 0.6212(6) 0.0179(6) 0.7681(8) 0.045(4) Uani 1 1 d . . . . .
H48A H 0.5890 0.0095 0.7590 0.054 Uiso 1 1 calc R U . . .
C49 C 0.6358(7) 0.0642(8) 0.7551(9) 0.057(5) Uani 1 1 d . . . . .
H49A H 0.6134 0.0884 0.7357 0.068 Uiso 1 1 calc R U . . .
C50 C 0.6803(8) 0.0779(6) 0.7680(9) 0.054(5) Uani 1 1 d . . . . .
H50A H 0.6886 0.1117 0.7589 0.065 Uiso 1 1 calc R U . . .
C51 C 0.7158(6) 0.0427(6) 0.7953(8) 0.046(4) Uani 1 1 d . . . . .
C52 C 0.7020(6) -0.0066(5) 0.8065(8) 0.036(4) Uani 1 1 d . . . . .
C53 C 0.8012(6) 0.0445(5) 0.8909(8) 0.034(4) Uani 1 1 d . . . . .
C54 C 0.8435(7) 0.0215(6) 0.8960(9) 0.049(5) Uani 1 1 d . . . . .
H54A H 0.8552 0.0119 0.8553 0.058 Uiso 1 1 calc R U . . .
C55 C 0.8699(7) 0.0121(6) 0.9600(10) 0.054(5) Uani 1 1 d . . . . .
H55A H 0.8996 -0.0037 0.9635 0.065 Uiso 1 1 calc R U . . .
C56 C 0.8518(5) 0.0262(6) 1.0195(9) 0.041(4) Uani 1 1 d . . . . .
H56A H 0.8691 0.0193 1.0637 0.049 Uiso 1 1 calc R U . . .
C57 C 0.8094(6) 0.0500(6) 1.0140(8) 0.037(4) Uani 1 1 d . . . . .
C58 C 0.7828(6) 0.0620(6) 0.9489(8) 0.036(4) Uani 1 1 d . . . . .
C59 C 0.7340(6) 0.0504(6) 1.0914(7) 0.037(4) Uani 1 1 d . . . . .
C60 C 0.7040(7) 0.0855(7) 1.1120(8) 0.048(4) Uani 1 1 d . . . . .
H60A H 0.7138 0.1196 1.1194 0.057 Uiso 1 1 calc R U . . .
C61 C 0.6583(7) 0.0710(9) 1.1223(8) 0.063(6) Uani 1 1 d . . . . .
H61A H 0.6370 0.0947 1.1359 0.075 Uiso 1 1 calc R U . . .
C62 C 0.6465(7) 0.0210(7) 1.1116(8) 0.050(5) Uani 1 1 d . . . . .
H62A H 0.6166 0.0100 1.1194 0.060 Uiso 1 1 calc R U . . .
C63 C 0.6768(6) -0.0138(6) 1.0898(7) 0.042(4) Uani 1 1 d . . . . .
C64 C 0.7213(6) -0.0003(6) 1.0812(7) 0.039(4) Uani 1 1 d . . . . .
C65 C 0.7500(6) 0.1428(6) 0.9372(10) 0.051(5) Uani 1 1 d . . . . .
H65A H 0.7809 0.1527 0.9624 0.062 Uiso 1 1 calc R U . . .
H65B H 0.7495 0.1506 0.8879 0.062 Uiso 1 1 calc R U . . .
C66 C 0.7144(7) 0.1722(7) 0.9626(10) 0.056(5) Uani 1 1 d . . . . .
H66A H 0.7107 0.1592 1.0086 0.067 Uiso 1 1 calc R U . . .
H66B H 0.7254 0.2076 0.9685 0.067 Uiso 1 1 calc R U . . .
C67 C 0.6465(6) 0.1238(7) 0.9204(9) 0.054(5) Uani 1 1 d . . . . .
H67A H 0.6470 0.1121 0.9684 0.065 Uiso 1 1 calc R U . . .
H67B H 0.6623 0.0983 0.8954 0.065 Uiso 1 1 calc R U . . .
C68 C 0.5951(6) 0.1317(7) 0.8842(10) 0.055(5) Uani 1 1 d . . . . .
H68A H 0.5801 0.0984 0.8745 0.067 Uiso 1 1 calc R U . . .
H68B H 0.5953 0.1491 0.8397 0.067 Uiso 1 1 calc R U . . .
C69 C 0.5618(7) 0.1292(7) 1.0133(9) 0.059(5) Uani 1 1 d . . . . .
H69A H 0.5946 0.1241 1.0350 0.071 Uiso 1 1 calc R U . . .
H69B H 0.5460 0.1481 1.0466 0.071 Uiso 1 1 calc R U . . .
C70 C 0.5394(8) 0.0791(7) 1.0021(10) 0.060(5) Uani 1 1 d . . . . .
H70A H 0.5351 0.0640 1.0468 0.073 Uiso 1 1 calc R U . . .
H70B H 0.5084 0.0826 0.9733 0.073 Uiso 1 1 calc R U . . .
C71 C 0.5546(7) -0.0026(6) 0.9633(10) 0.055(5) Uani 1 1 d . . . . .
H71A H 0.5210 -0.0041 0.9447 0.066 Uiso 1 1 calc R U . . .
H71B H 0.5590 -0.0176 1.0100 0.066 Uiso 1 1 calc R U . . .
C72 C 0.5795(6) -0.0320(7) 0.9206(11) 0.057(5) Uani 1 1 d . . . . .
H72A H 0.5731 -0.0184 0.8731 0.069 Uiso 1 1 calc R U . . .
H72B H 0.5677 -0.0671 0.9193 0.069 Uiso 1 1 calc R U . . .
C73 C 0.7804(6) -0.0585(7) 1.1229(9) 0.053(5) Uani 1 1 d . . . . .
H73A H 0.7624 -0.0608 1.1617 0.064 Uiso 1 1 calc R U . . .
H73B H 0.8077 -0.0365 1.1376 0.064 Uiso 1 1 calc R U . . .
C74 C 0.7968(7) -0.1096(7) 1.1076(8) 0.052(5) Uani 1 1 d . . . . .
H74A H 0.8070 -0.1273 1.1518 0.062 Uiso 1 1 calc R U . . .
H74B H 0.7700 -0.1287 1.0827 0.062 Uiso 1 1 calc R U . . .
C75 C 0.8187(6) -0.1023(6) 0.9953(7) 0.036(4) Uani 1 1 d . . . . .
H75A H 0.8102 -0.0662 0.9880 0.043 Uiso 1 1 calc R U . . .
H75B H 0.7908 -0.1230 0.9788 0.043 Uiso 1 1 calc R U . . .
C76 C 0.8570(6) -0.1154(6) 0.9557(8) 0.043(4) Uani 1 1 d . . . . .
H76A H 0.8860 -0.0987 0.9779 0.052 Uiso 1 1 calc R U . . .
H76B H 0.8492 -0.1014 0.9087 0.052 Uiso 1 1 calc R U . . .
C77 C 0.8134(7) -0.2098(6) 0.9084(9) 0.052(5) Uani 1 1 d . . . . .
H77A H 0.8167 -0.2470 0.9064 0.063 Uiso 1 1 calc R U . . .
H77B H 0.7897 -0.2025 0.9383 0.063 Uiso 1 1 calc R U . . .
C78 C 0.7949(7) -0.1910(7) 0.8367(8) 0.054(5) Uani 1 1 d . . . . .
H78A H 0.8183 -0.1966 0.8058 0.065 Uiso 1 1 calc R U . . .
H78B H 0.7661 -0.2094 0.8177 0.065 Uiso 1 1 calc R U . . .
C79 C 0.7660(6) -0.1166(6) 0.7772(7) 0.042(4) Uani 1 1 d . . . . .
H79A H 0.7338 -0.1292 0.7631 0.050 Uiso 1 1 calc R U . . .
H79B H 0.7848 -0.1264 0.7414 0.050 Uiso 1 1 calc R U . . .
C80 C 0.7658(6) -0.0593(6) 0.7851(8) 0.042(4) Uani 1 1 d . . . . .
H80A H 0.7976 -0.0475 0.8039 0.051 Uiso 1 1 calc R U . . .
H80B H 0.7567 -0.0434 0.7393 0.051 Uiso 1 1 calc R U . . .
C81 C 0.3798(6) 0.3046(7) 0.5012(9) 0.050(5) Uani 1 1 d . . . . .
C82 C 0.3709(7) 0.3150(6) 0.5652(11) 0.051(5) Uani 1 1 d . . . . .
H82A H 0.3488 0.2955 0.5847 0.061 Uiso 1 1 calc R U . . .
C83 C 0.3940(7) 0.3539(8) 0.6018(10) 0.063(6) Uani 1 1 d . . . . .
H83A H 0.3874 0.3617 0.6464 0.076 Uiso 1 1 calc R U . . .
C84 C 0.4276(7) 0.3824(7) 0.5738(11) 0.060(5) Uani 1 1 d . . . . .
H84A H 0.4444 0.4085 0.6003 0.072 Uiso 1 1 calc R U . . .
C85 C 0.4362(6) 0.3726(6) 0.5086(9) 0.044(4) Uani 1 1 d . . . . .
C86 C 0.4086(6) 0.3350(6) 0.4707(9) 0.044(4) Uani 1 1 d . . . . .
C87 C 0.5123(6) 0.3771(6) 0.4352(9) 0.046(4) Uani 1 1 d . . . . .
C88 C 0.5207(6) 0.3878(6) 0.3702(9) 0.041(4) Uani 1 1 d . . . . .
H88A H 0.5012 0.4117 0.3436 0.049 Uiso 1 1 calc R U . . .
C89 C 0.5554(6) 0.3660(7) 0.3418(9) 0.047(4) Uani 1 1 d . . . . .
H89A H 0.5594 0.3745 0.2961 0.057 Uiso 1 1 calc R U . . .
C90 C 0.5852(6) 0.3311(6) 0.3793(9) 0.044(4) Uani 1 1 d . . . . .
H90A H 0.6101 0.3165 0.3600 0.053 Uiso 1 1 calc R U . . .
C91 C 0.5779(6) 0.3180(6) 0.4454(9) 0.041(4) Uani 1 1 d . . . . .
C92 C 0.5436(6) 0.3420(6) 0.4759(8) 0.041(4) Uani 1 1 d . . . . .
C93 C 0.5860(6) 0.2298(6) 0.5285(9) 0.045(4) Uani 1 1 d . . . . .
C94 C 0.6018(6) 0.2172(6) 0.5968(8) 0.042(4) Uani 1 1 d . . . . .
H94A H 0.6263 0.2364 0.6222 0.051 Uiso 1 1 calc R U . . .
C95 C 0.5832(6) 0.1781(6) 0.6283(9) 0.046(4) Uani 1 1 d . . . . .
H95A H 0.5963 0.1695 0.6742 0.055 Uiso 1 1 calc R U . . .
C96 C 0.5453(6) 0.1501(6) 0.5950(10) 0.049(5) Uani 1 1 d . . . . .
H96A H 0.5316 0.1241 0.6185 0.059 Uiso 1 1 calc R U . . .
C97 C 0.5282(6) 0.1615(6) 0.5264(9) 0.044(4) Uani 1 1 d . . . . .
C98 C 0.5496(5) 0.2003(6) 0.4931(8) 0.037(4) Uani 1 1 d . . . . .
C99 C 0.4430(6) 0.1541(6) 0.4343(9) 0.045(4) Uani 1 1 d . . . . .
C100 C 0.4298(7) 0.1424(6) 0.3651(11) 0.054(5) Uani 1 1 d . . . . .
H10B H 0.4467 0.1174 0.3446 0.065 Uiso 1 1 calc R U . . .
C101 C 0.3943(7) 0.1652(7) 0.3270(10) 0.051(5) Uani 1 1 d . . . . .
H10C H 0.3850 0.1547 0.2807 0.061 Uiso 1 1 calc R U . . .
C102 C 0.3710(6) 0.2031(7) 0.3526(11) 0.056(5) Uani 1 1 d . . . . .
H10D H 0.3467 0.2202 0.3234 0.067 Uiso 1 1 calc R U . . .
C103 C 0.3820(6) 0.2174(6) 0.4210(10) 0.047(4) Uani 1 1 d . . . . .
C104 C 0.4183(6) 0.1905(6) 0.4640(9) 0.043(4) Uani 1 1 d . . . . .
C105 C 0.4186(6) 0.1626(7) 0.5801(9) 0.048(4) Uani 1 1 d . . . . .
H10E H 0.4487 0.1500 0.6048 0.057 Uiso 1 1 calc R U . . .
H10F H 0.4024 0.1342 0.5537 0.057 Uiso 1 1 calc R U . . .
C106 C 0.3900(7) 0.1821(8) 0.6296(9) 0.060(5) Uani 1 1 d . . . . .
H10G H 0.3602 0.1953 0.6044 0.072 Uiso 1 1 calc R U . . .
H10H H 0.3826 0.1542 0.6597 0.072 Uiso 1 1 calc R U . . .
C107 C 0.3956(6) 0.2321(7) 0.7305(9) 0.048(4) Uani 1 1 d . . . . .
H10I H 0.3972 0.2021 0.7608 0.058 Uiso 1 1 calc R U . . .
H10J H 0.3627 0.2432 0.7196 0.058 Uiso 1 1 calc R U . . .
C108 C 0.4261(6) 0.2745(7) 0.7653(10) 0.058(5) Uani 1 1 d . . . . .
H10K H 0.4111 0.2882 0.8032 0.070 Uiso 1 1 calc R U . . .
H10L H 0.4270 0.3021 0.7314 0.070 Uiso 1 1 calc R U . . .
C109 C 0.5121(7) 0.2375(7) 0.7235(9) 0.053(5) Uani 1 1 d . . . . .
H10M H 0.5445 0.2265 0.7396 0.063 Uiso 1 1 calc R U . . .
H10N H 0.4947 0.2083 0.7011 0.063 Uiso 1 1 calc R U . . .
C110 C 0.5502(7) 0.3598(7) 0.6590(10) 0.061(5) Uani 1 1 d . . . . .
H11A H 0.5686 0.3857 0.6878 0.073 Uiso 1 1 calc R U . . .
H11B H 0.5181 0.3730 0.6465 0.073 Uiso 1 1 calc R U . . .
C111 C 0.5702(6) 0.3533(7) 0.5964(9) 0.055(5) Uani 1 1 d . . . . .
H11C H 0.5978 0.3311 0.6057 0.066 Uiso 1 1 calc R U . . .
H11D H 0.5805 0.3866 0.5811 0.066 Uiso 1 1 calc R U . . .
C112 C 0.5539(7) 0.1824(7) 0.3788(10) 0.060(5) Uani 1 1 d . . . . .
H11E H 0.5367 0.1500 0.3724 0.072 Uiso 1 1 calc R U . . .
H11F H 0.5864 0.1746 0.3995 0.072 Uiso 1 1 calc R U . . .
C113 C 0.5541(7) 0.2064(8) 0.3089(10) 0.064(6) Uani 1 1 d . . . . .
H11G H 0.5821 0.2185 0.2952 0.077 Uiso 1 1 calc R U . . .
C114 C 0.4794(6) 0.2460(6) 0.2862(8) 0.043(4) Uani 1 1 d . . . . .
H11H H 0.4940 0.2797 0.2947 0.052 Uiso 1 1 calc R U . . .
H11I H 0.4680 0.2347 0.3286 0.052 Uiso 1 1 calc R U . . .
C115 C 0.4403(6) 0.2482(6) 0.2274(9) 0.046(4) Uani 1 1 d . . . . .
H11J H 0.4135 0.2652 0.2431 0.055 Uiso 1 1 calc R U . . .
H11K H 0.4305 0.2131 0.2144 0.055 Uiso 1 1 calc R U . . .
C116 C 0.4697(7) 0.3442(6) 0.1781(10) 0.052(5) Uani 1 1 d . . . . .
H11L H 0.4974 0.3419 0.2145 0.063 Uiso 1 1 calc R U . . .
H11M H 0.4794 0.3628 0.1390 0.063 Uiso 1 1 calc R U . . .
C117 C 0.4337(6) 0.3746(6) 0.2053(9) 0.049(4) Uani 1 1 d . . . . .
H11N H 0.4454 0.4094 0.2157 0.059 Uiso 1 1 calc R U . . .
H11O H 0.4053 0.3767 0.1704 0.059 Uiso 1 1 calc R U . . .
C118 C 0.3920(6) 0.3768(7) 0.3009(9) 0.054(5) Uani 1 1 d . . . . .
H11P H 0.3649 0.3883 0.2676 0.064 Uiso 1 1 calc R U . . .
H11Q H 0.4073 0.4069 0.3242 0.064 Uiso 1 1 calc R U . . .
C119 C 0.3760(6) 0.3431(8) 0.3523(9) 0.056(5) Uani 1 1 d . . . . .
H11R H 0.3613 0.3125 0.3294 0.067 Uiso 1 1 calc R U . . .
H11S H 0.3526 0.3607 0.3753 0.067 Uiso 1 1 calc R U . . .
C120 C 0.4745(10) 0.0427(10) 0.7262(12) 0.078(7) Uani 1 1 d . . . . .
C121 C 0.4825(8) 0.0931(15) 0.7637(12) 0.116(13) Uani 1 1 d . . . . .
C122 C 0.7349(14) 0.2594(13) 1.1419(15) 0.127(13) Uani 1 1 d . . . . .
C123 C 0.6893(15) 0.2569(15) 1.0832(16) 0.116(12) Uani 1 1 d . . . . .
C124 C 0.4250(11) 0.4571(10) 0.7708(15) 0.089(8) Uani 1 1 d . . . . .
C125 C 0.4614(12) 0.4184(9) 0.7875(11) 0.090(9) Uani 1 1 d . . . . .
C126 C 0.7559(9) -0.2563(9) 1.1661(12) 0.073(6) Uani 1 1 d . . . . .
C127 C 0.7900(9) -0.2417(6) 1.1228(14) 0.067(6) Uani 1 1 d . . . . .
C129 C 0.5125(6) 0.2788(7) 0.6717(8) 0.046(4) Uani 1 1 d . . . . .
H12A H 0.5191 0.2647 0.6276 0.055 Uiso 1 1 calc R U . . .
H12B H 0.4817 0.2958 0.6632 0.055 Uiso 1 1 calc R U . . .
C128 C 0.0127(14) -0.0006(14) 0.638(2) 0.060(11) Uani 0.5 1 d . . P . .
H12C H 0.0022 -0.0345 0.6523 0.072 Uiso 0.5 1 calc R U P . .
Cl1 Cl -0.0367(3) 0.0319(3) 0.5919(5) 0.058(3) Uani 0.5 1 d . . P . .
Cl2 Cl 0.0548(4) -0.0095(4) 0.5898(6) 0.069(3) Uani 0.5 1 d . . P . .
Cl3 Cl 0.0324(4) 0.0340(5) 0.7131(6) 0.087(4) Uani 0.5 1 d . . P . .
C130 C 0.6041(14) 0.3106(15) 0.1715(19) 0.066(11) Uani 0.5 1 d D U P . .
H13A H 0.6157 0.3437 0.1887 0.099 Uiso 0.5 1 calc R U P . .
H13B H 0.5874 0.2945 0.2054 0.099 Uiso 0.5 1 calc R U P . .
H13C H 0.6304 0.2892 0.1641 0.099 Uiso 0.5 1 calc R U P . .
C131 C 0.5690(15) 0.3177(14) 0.099(2) 0.073(12) Uani 0.5 1 d D U P . .
C132 C 0.5582(14) 0.3675(14) 0.069(2) 0.065(11) Uani 0.5 1 d D U P . .
H132 H 0.5745 0.3957 0.0905 0.078 Uiso 0.5 1 calc R U P . .
C133 C 0.5249(15) 0.3765(16) 0.010(2) 0.077(13) Uani 0.5 1 d D U P . .
H133 H 0.5189 0.4094 -0.0093 0.093 Uiso 0.5 1 calc R U P . .
C134 C 0.5031(13) 0.3359(12) -0.0178(19) 0.057(10) Uani 0.5 1 d D U P . .
H134 H 0.4786 0.3411 -0.0553 0.068 Uiso 0.5 1 calc R U P . .
C135 C 0.5120(14) 0.2889(14) 0.002(2) 0.066(11) Uani 0.5 1 d D U P . .
H135 H 0.4958 0.2615 -0.0223 0.079 Uiso 0.5 1 calc R U P . .
C136 C 0.5450(14) 0.2804(15) 0.058(2) 0.069(11) Uani 0.5 1 d D U P . .
H136 H 0.5523 0.2462 0.0695 0.083 Uiso 0.5 1 calc R U P . .
O33 O 0.5059(8) 0.1489(8) 1.1468(10) 0.042(5) Uani 0.5 1 d . U P . .
H33 H 0.5164 0.1699 1.1774 0.063 Uiso 0.5 1 calc R U P . .
C137 C 0.4924(16) 0.1024(14) 1.179(2) 0.069(11) Uani 0.5 1 d . U P . .
H13D H 0.5144 0.0958 1.2213 0.103 Uiso 0.5 1 calc R U P . .
H13E H 0.4928 0.0740 1.1472 0.103 Uiso 0.5 1 calc R U P . .
H13F H 0.4609 0.1063 1.1907 0.103 Uiso 0.5 1 calc R U P . .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 '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
O25 Ag1 S5 97.2(7) . . ?
O25 Ag1 S11 107.4(6) . . ?
S5 Ag1 S11 124.32(15) . . ?
O25 Ag1 S17 119.2(7) . . ?
S5 Ag1 S17 109.85(15) . . ?
S11 Ag1 S17 100.35(15) . . ?
O27 Ag2 S6 135.9(7) . 3 ?
O27 Ag2 S11 107.3(7) . . ?
S6 Ag2 S11 116.69(16) 3 . ?
O27 Ag2 O10 85.0(6) . . ?
S6 Ag2 O10 108.6(3) 3 . ?
S11 Ag2 O10 74.8(3) . . ?
O30 Ag3 S6 141.1(10) . 3 ?
O30 Ag3 O29 45.7(11) . . ?
S6 Ag3 O29 145.4(7) 3 . ?
O30 Ag3 S17 104.1(9) . . ?
S6 Ag3 S17 103.42(15) 3 . ?
O29 Ag3 S17 105.2(7) . . ?
O30 Ag3 O19 121.2(10) . . ?
S6 Ag3 O19 93.0(3) 3 . ?
O29 Ag3 O19 77.6(7) . . ?
S17 Ag3 O19 72.8(3) . . ?
O31 Ag4 S12 138.7(4) . . ?
O31 Ag4 S18 96.9(4) . 3_546 ?
S12 Ag4 S18 122.84(16) . 3_546 ?
O31 Ag4 O13 80.5(4) . . ?
S12 Ag4 O13 81.22(14) . . ?
S18 Ag4 O13 130.58(15) 3_546 . ?
C23 S1 C1 104.8(7) . . ?
C5 S2 C7 106.4(7) . . ?
C13 S3 C11 107.6(8) . . ?
C17 S4 C19 109.5(8) . . ?
C28 S5 C29 100.2(8) . . ?
C28 S5 Ag1 109.7(7) . . ?
C29 S5 Ag1 102.7(5) . . ?
C37 S6 C36 104.3(10) . . ?
C37 S6 Ag3 104.5(8) . 3_445 ?
C36 S6 Ag3 112.6(7) . 3_445 ?
C37 S6 Ag2 108.7(9) . 3_445 ?
C36 S6 Ag2 104.7(6) . 3_445 ?
Ag3 S6 Ag2 120.83(19) 3_445 3_445 ?
C63 S7 C41 106.7(7) . . ?
C45 S8 C47 106.9(7) . . ?
C53 S9 C51 106.6(7) . . ?
C57 S10 C59 106.5(7) . . ?
C68 S11 C69 103.1(9) . . ?
C68 S11 Ag2 101.3(6) . . ?
C69 S11 Ag2 107.7(7) . . ?
C68 S11 Ag1 106.5(6) . . ?
C69 S11 Ag1 110.0(7) . . ?
Ag2 S11 Ag1 125.68(17) . . ?
C77 S12 C76 104.3(8) . . ?
C77 S12 Ag4 106.7(6) . . ?
C76 S12 Ag4 96.9(5) . . ?
C81 S13 C103 105.3(8) . . ?
C87 S14 C85 106.2(7) . . ?
C93 S15 C91 106.8(8) . . ?
C97 S16 C99 107.4(8) . . ?
C108 S17 C109 105.4(9) . . ?
C108 S17 Ag1 105.5(7) . . ?
C109 S17 Ag1 104.5(6) . . ?
C108 S17 Ag3 105.8(7) . . ?
C109 S17 Ag3 100.2(6) . . ?
Ag1 S17 Ag3 132.75(18) . . ?
C116 S18 C115 105.0(8) . . ?
C116 S18 Ag4 101.5(6) . 3_454 ?
C115 S18 Ag4 106.4(6) . 3_454 ?
C6 O1 C25 113.2(12) . . ?
C27 O2 C26 111.2(14) . . ?
C31 O3 C30 110.3(15) . . ?
C18 O4 C32 111.2(12) . . ?
C24 O5 C33 112.6(13) . . ?
C34 O6 C35 124(2) . . ?
C39 O7 C38 115.9(18) . . ?
C12 O8 C40 115.8(12) . . ?
C58 O9 C65 114.3(12) . . ?
C66 O10 C67 112.1(13) . . ?
C66 O10 Ag2 107.9(10) . . ?
C67 O10 Ag2 108.3(10) . . ?
C71 O11 C70 114.4(14) . . ?
C46 O12 C72 114.3(12) . . ?
C64 O13 C73 113.5(12) . . ?
C64 O13 Ag4 162.4(8) . . ?
C73 O13 Ag4 50.3(8) . . ?
C74 O14 C75 112.9(12) . . ?
C79 O15 C78 112.1(11) . . ?
C52 O16 C80 117.3(11) . . ?
C104 O17 C105 114.3(12) . . ?
C107 O18 C106 115.3(13) . . ?
C110 O19 C129 115.2(12) . . ?
C110 O19 Ag3 107.4(10) . . ?
C129 O19 Ag3 106.9(9) . . ?
C92 O20 C111 114.8(12) . . ?
C112 O21 C98 112.9(12) . . ?
C113 O22 C114 116.5(14) . . ?
C118 O23 C117 116.3(13) . . ?
C86 O24 C119 112.6(12) . . ?
C121 O25 Ag1 111(3) . . ?
C123 O27 Ag2 100(3) . . ?
C125 O29 Ag3 96(2) . . ?
C125 O30 Ag3 103(3) . . ?
C127 O31 Ag4 113.1(15) . . ?
C2 C1 C6 120.4(16) . . ?
C2 C1 S1 116.1(14) . . ?
C6 C1 S1 123.1(14) . . ?
C1 C2 C3 121.6(18) . . ?
C2 C3 C4 117.2(18) . . ?
C5 C4 C3 120.5(17) . . ?
C6 C5 C4 120.6(16) . . ?
C6 C5 S2 124.1(15) . . ?
C4 C5 S2 114.2(13) . . ?
C5 C6 O1 121.0(15) . . ?
C5 C6 C1 119.5(16) . . ?
O1 C6 C1 119.5(15) . . ?
C8 C7 C12 118.1(16) . . ?
C8 C7 S2 120.6(14) . . ?
C12 C7 S2 121.0(13) . . ?
C9 C8 C7 124.9(18) . . ?
C8 C9 C10 118.3(19) . . ?
C9 C10 C11 120.3(18) . . ?
C12 C11 C10 120.7(17) . . ?
C12 C11 S3 122.1(15) . . ?
C10 C11 S3 116.7(14) . . ?
O8 C12 C11 121.8(15) . . ?
O8 C12 C7 120.9(14) . . ?
C11 C12 C7 117.3(16) . . ?
C18 C13 C14 119.1(16) . . ?
C18 C13 S3 123.5(13) . . ?
C14 C13 S3 116.6(14) . . ?
C15 C14 C13 119.2(18) . . ?
C14 C15 C16 121.8(18) . . ?
C17 C16 C15 120.0(18) . . ?
C16 C17 C18 118.8(16) . . ?
C16 C17 S4 116.5(14) . . ?
C18 C17 S4 124.7(14) . . ?
O4 C18 C13 118.4(15) . . ?
O4 C18 C17 120.7(14) . . ?
C13 C18 C17 120.8(15) . . ?
C24 C19 C20 120.6(17) . . ?
C24 C19 S4 123.7(15) . . ?
C20 C19 S4 115.6(14) . . ?
C21 C20 C19 118.2(17) . . ?
C20 C21 C22 121.2(18) . . ?
C23 C22 C21 121.9(18) . . ?
C22 C23 C24 117.5(17) . . ?
C22 C23 S1 119.4(14) . . ?
C24 C23 S1 122.5(14) . . ?
C19 C24 O5 119.1(16) . . ?
C19 C24 C23 120.4(17) . . ?
O5 C24 C23 120.5(15) . . ?
O1 C25 C26 113.6(15) . . ?
O2 C26 C25 113.1(16) . . ?
O2 C27 C28 111.8(15) . . ?
C27 C28 S5 114.8(14) . . ?
C30 C29 S5 113.2(12) . . ?
C29 C30 O3 111.8(15) . . ?
O3 C31 C32 116.3(18) . . ?
C31 C32 O4 108.3(15) . . ?
O5 C33 C34 113.6(17) . . ?
O6 C34 C33 137(2) . . ?
O6 C35 C36 109(2) . . ?
C35 C36 S6 116.1(14) . . ?
C38 C37 S6 117.9(17) . . ?
O7 C38 C37 108(2) . . ?
O7 C39 C40 112(2) . . ?
O8 C40 C39 112.5(16) . . ?
C42 C41 C46 120.8(15) . . ?
C42 C41 S7 115.7(13) . . ?
C46 C41 S7 122.8(14) . . ?
C43 C42 C41 121.2(16) . . ?
C42 C43 C44 119.0(16) . . ?
C43 C44 C45 120.8(16) . . ?
C46 C45 C44 120.2(15) . . ?
C46 C45 S8 123.1(12) . . ?
C44 C45 S8 116.1(12) . . ?
O12 C46 C45 122.6(14) . . ?
O12 C46 C41 119.4(15) . . ?
C45 C46 C41 117.6(16) . . ?
C52 C47 C48 119.9(15) . . ?
C52 C47 S8 122.1(13) . . ?
C48 C47 S8 117.0(13) . . ?
C49 C48 C47 118.6(18) . . ?
C50 C49 C48 122.9(18) . . ?
C49 C50 C51 121.1(17) . . ?
C52 C51 C50 117.5(16) . . ?
C52 C51 S9 123.6(14) . . ?
C50 C51 S9 118.7(14) . . ?
O16 C52 C47 118.4(13) . . ?
O16 C52 C51 121.7(15) . . ?
C47 C52 C51 119.8(16) . . ?
C54 C53 C58 122.6(15) . . ?
C54 C53 S9 115.4(12) . . ?
C58 C53 S9 120.9(13) . . ?
C53 C54 C55 120.6(16) . . ?
C54 C55 C56 118.8(17) . . ?
C57 C56 C55 120.3(17) . . ?
C56 C57 C58 121.7(15) . . ?
C56 C57 S10 117.4(13) . . ?
C58 C57 S10 120.4(12) . . ?
O9 C58 C53 123.9(14) . . ?
O9 C58 C57 120.3(13) . . ?
C53 C58 C57 115.8(15) . . ?
C60 C59 C64 121.7(16) . . ?
C60 C59 S10 114.6(13) . . ?
C64 C59 S10 123.1(13) . . ?
C59 C60 C61 120.3(18) . . ?
C62 C61 C60 117.0(19) . . ?
C61 C62 C63 122.0(19) . . ?
C64 C63 C62 121.3(16) . . ?
C64 C63 S7 123.2(13) . . ?
C62 C63 S7 114.8(14) . . ?
O13 C64 C63 120.3(15) . . ?
O13 C64 C59 122.2(15) . . ?
C63 C64 C59 117.6(15) . . ?
C66 C65 O9 112.4(16) . . ?
O10 C66 C65 115.5(15) . . ?
O10 C67 C68 106.8(14) . . ?
C67 C68 S11 112.1(13) . . ?
C70 C69 S11 116.1(14) . . ?
O11 C70 C69 108.5(16) . . ?
O11 C71 C72 113.6(16) . . ?
C71 C72 O12 114.3(16) . . ?
O13 C73 C74 112.5(14) . . ?
O14 C74 C73 116.1(15) . . ?
O14 C75 C76 109.5(12) . . ?
C75 C76 S12 115.1(11) . . ?
C78 C77 S12 116.4(14) . . ?
O15 C78 C77 107.5(13) . . ?
O15 C79 C80 107.9(12) . . ?
O16 C80 C79 110.9(13) . . ?
C82 C81 C86 120.6(18) . . ?
C82 C81 S13 115.2(15) . . ?
C86 C81 S13 123.0(14) . . ?
C81 C82 C83 119.5(19) . . ?
C82 C83 C84 120.6(19) . . ?
C85 C84 C83 120.1(19) . . ?
C84 C85 C86 117.1(17) . . ?
C84 C85 S14 117.2(15) . . ?
C86 C85 S14 124.9(13) . . ?
C81 C86 O24 123.6(16) . . ?
C81 C86 C85 121.3(17) . . ?
O24 C86 C85 114.8(16) . . ?
C88 C87 C92 117.5(16) . . ?
C88 C87 S14 120.0(13) . . ?
C92 C87 S14 121.0(14) . . ?
C89 C88 C87 123.4(16) . . ?
C88 C89 C90 120.2(16) . . ?
C91 C90 C89 119.0(17) . . ?
C92 C91 C90 120.8(15) . . ?
C92 C91 S15 123.3(13) . . ?
C90 C91 S15 115.5(14) . . ?
O20 C92 C91 122.5(14) . . ?
O20 C92 C87 118.5(16) . . ?
C91 C92 C87 118.8(15) . . ?
C94 C93 C98 116.9(16) . . ?
C94 C93 S15 117.6(13) . . ?
C98 C93 S15 124.7(13) . . ?
C95 C94 C93 121.9(16) . . ?
C94 C95 C96 121.8(16) . . ?
C97 C96 C95 118.2(16) . . ?
C96 C97 C98 119.3(16) . . ?
C96 C97 S16 115.7(13) . . ?
C98 C97 S16 123.9(14) . . ?
O21 C98 C93 117.5(14) . . ?
O21 C98 C97 120.8(14) . . ?
C93 C98 C97 121.7(15) . . ?
C104 C99 C100 119.0(17) . . ?
C104 C99 S16 121.8(14) . . ?
C100 C99 S16 119.0(14) . . ?
C101 C100 C99 121.8(18) . . ?
C100 C101 C102 121.3(19) . . ?
C101 C102 C103 120.7(18) . . ?
C102 C103 C104 118.3(17) . . ?
C102 C103 S13 118.8(14) . . ?
C104 C103 S13 121.7(14) . . ?
C99 C104 O17 124.3(16) . . ?
C99 C104 C103 118.7(16) . . ?
O17 C104 C103 117.0(14) . . ?
O17 C105 C106 108.6(14) . . ?
O18 C106 C105 111.2(16) . . ?
O18 C107 C108 105.6(15) . . ?
C107 C108 S17 115.9(13) . . ?
C129 C109 S17 112.7(12) . . ?
O19 C110 C111 114.9(17) . . ?
C110 C111 O20 111.1(15) . . ?
O21 C112 C113 114.2(14) . . ?
O22 C113 C112 117.0(18) . . ?
O22 C114 C115 106.0(13) . . ?
C114 C115 S18 115.5(12) . . ?
C117 C116 S18 116.5(13) . . ?
O23 C117 C116 109.0(13) . . ?
O23 C118 C119 109.8(15) . . ?
C118 C119 O24 108.8(14) . . ?
F3 C120 F1 106(3) . . ?
F3 C120 F2 104(2) . . ?
F1 C120 F2 103(2) . . ?
F3 C120 C121 111(2) . . ?
F1 C120 C121 117(2) . . ?
F2 C120 C121 114(2) . . ?
O25 C121 O26 134(3) . . ?
O25 C121 C120 111(3) . . ?
O26 C121 C120 112(3) . . ?
F6 C122 F5 123(3) . . ?
F6 C122 F4 87(2) . . ?
F5 C122 F4 93(2) . . ?
F6 C122 C123 126(3) . . ?
F5 C122 C123 110(2) . . ?
F4 C122 C123 100(3) . . ?
O27 C123 O28 141(4) . . ?
O27 C123 C122 124(4) . . ?
O28 C123 C122 91(3) . . ?
F8 C124 F9 102(2) . . ?
F8 C124 F7 107(3) . . ?
F9 C124 F7 108(2) . . ?
F8 C124 C125 114(2) . . ?
F9 C124 C125 113(3) . . ?
F7 C124 C125 113(3) . . ?
O29 C125 O30 113(4) . . ?
O29 C125 C124 123(3) . . ?
O30 C125 C124 122(3) . . ?
F12 C126 F10 100(2) . . ?
F12 C126 F11 111(2) . . ?
F10 C126 F11 99(2) . . ?
F12 C126 C127 116(2) . . ?
F10 C126 C127 116(2) . . ?
F11 C126 C127 113.1(19) . . ?
O31 C127 O32 124(2) . . ?
O31 C127 C126 119(2) . . ?
O32 C127 C126 117(2) . . ?
O19 C129 C109 108.1(14) . . ?
Cl2 C128 Cl3 112(2) . . ?
Cl2 C128 Cl1 112(2) . . ?
Cl3 C128 Cl1 108(2) . . ?
C136 C131 C132 110(3) . . ?
C136 C131 C130 128(3) . . ?
C132 C131 C130 122(3) . . ?
C133 C132 C131 124(4) . . ?
C134 C133 C132 115(4) . . ?
C133 C134 C135 126(4) . . ?
C134 C135 C136 118(4) . . ?
C135 C136 C131 126(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 O25 2.42(2) . ?
Ag1 S5 2.527(5) . ?
Ag1 S11 2.561(5) . ?
Ag1 S17 2.620(5) . ?
Ag2 O27 2.40(3) . ?
Ag2 S6 2.517(5) 3 ?
Ag2 S11 2.551(5) . ?
Ag2 O10 2.729(13) . ?
Ag3 O30 2.31(4) . ?
Ag3 S6 2.461(5) 3 ?
Ag3 O29 2.49(3) . ?
Ag3 S17 2.684(5) . ?
Ag3 O19 2.846(12) . ?
Ag4 O31 2.262(16) . ?
Ag4 S12 2.497(5) . ?
Ag4 S18 2.528(5) 3_546 ?
Ag4 O13 5.709(11) . ?
S1 C23 1.752(18) . ?
S1 C1 1.795(17) . ?
S2 C5 1.754(17) . ?
S2 C7 1.769(18) . ?
S3 C13 1.754(19) . ?
S3 C11 1.779(19) . ?
S4 C17 1.758(18) . ?
S4 C19 1.774(19) . ?
S5 C28 1.786(18) . ?
S5 C29 1.843(17) . ?
S6 C37 1.80(2) . ?
S6 C36 1.809(17) . ?
S6 Ag3 2.461(5) 3_445 ?
S6 Ag2 2.517(5) 3_445 ?
S7 C63 1.782(17) . ?
S7 C41 1.785(17) . ?
S8 C45 1.748(16) . ?
S8 C47 1.759(17) . ?
S9 C53 1.779(16) . ?
S9 C51 1.800(18) . ?
S10 C57 1.775(16) . ?
S10 C59 1.789(17) . ?
S11 C68 1.809(19) . ?
S11 C69 1.837(17) . ?
S12 C77 1.813(18) . ?
S12 C76 1.844(17) . ?
S13 C81 1.74(2) . ?
S13 C103 1.782(19) . ?
S14 C87 1.760(19) . ?
S14 C85 1.774(19) . ?
S15 C93 1.765(19) . ?
S15 C91 1.768(17) . ?
S16 C97 1.739(18) . ?
S16 C99 1.779(19) . ?
S17 C108 1.793(18) . ?
S17 C109 1.874(17) . ?
S18 C116 1.801(18) . ?
S18 C115 1.850(18) . ?
S18 Ag4 2.528(5) 3_454 ?
F1 C120 1.29(3) . ?
F2 C120 1.30(3) . ?
F3 C120 1.25(3) . ?
F4 C122 1.48(4) . ?
F5 C122 1.35(3) . ?
F6 C122 1.34(4) . ?
F7 C124 1.34(3) . ?
F8 C124 1.29(3) . ?
F9 C124 1.32(3) . ?
F10 C126 1.30(3) . ?
F11 C126 1.30(3) . ?
F12 C126 1.28(2) . ?
O1 C6 1.367(19) . ?
O1 C25 1.42(2) . ?
O2 C27 1.39(2) . ?
O2 C26 1.40(2) . ?
O3 C31 1.43(2) . ?
O3 C30 1.48(2) . ?
O4 C18 1.385(19) . ?
O4 C32 1.48(2) . ?
O5 C24 1.40(2) . ?
O5 C33 1.42(2) . ?
O6 C34 1.23(3) . ?
O6 C35 1.35(3) . ?
O7 C39 1.33(3) . ?
O7 C38 1.41(2) . ?
O8 C12 1.348(19) . ?
O8 C40 1.43(2) . ?
O9 C58 1.342(19) . ?
O9 C65 1.441(18) . ?
O10 C66 1.44(2) . ?
O10 C67 1.44(2) . ?
O11 C71 1.386(19) . ?
O11 C70 1.42(2) . ?
O12 C46 1.36(2) . ?
O12 C72 1.46(2) . ?
O13 C64 1.353(19) . ?
O13 C73 1.464(19) . ?
O14 C74 1.43(2) . ?
O14 C75 1.450(17) . ?
O15 C79 1.423(17) . ?
O15 C78 1.442(19) . ?
O16 C52 1.385(18) . ?
O16 C80 1.435(19) . ?
O17 C104 1.391(19) . ?
O17 C105 1.464(19) . ?
O18 C107 1.39(2) . ?
O18 C106 1.41(2) . ?
O19 C110 1.43(2) . ?
O19 C129 1.46(2) . ?
O20 C92 1.369(19) . ?
O20 C111 1.469(19) . ?
O21 C112 1.39(2) . ?
O21 C98 1.392(18) . ?
O22 C113 1.36(2) . ?
O22 C114 1.449(19) . ?
O23 C118 1.39(2) . ?
O23 C117 1.428(19) . ?
O24 C86 1.38(2) . ?
O24 C119 1.48(2) . ?
O25 C121 1.10(3) . ?
O26 C121 1.23(3) . ?
O27 C123 1.19(4) . ?
O28 C123 1.34(5) . ?
O29 C125 1.08(3) . ?
O30 C125 1.16(4) . ?
O31 C127 1.25(3) . ?
O32 C127 1.26(3) . ?
C1 C2 1.35(2) . ?
C1 C6 1.38(2) . ?
C2 C3 1.39(3) . ?
C3 C4 1.40(3) . ?
C4 C5 1.37(2) . ?
C5 C6 1.37(2) . ?
C7 C8 1.36(3) . ?
C7 C12 1.47(2) . ?
C8 C9 1.33(3) . ?
C9 C10 1.40(3) . ?
C10 C11 1.41(3) . ?
C11 C12 1.38(2) . ?
C13 C18 1.40(2) . ?
C13 C14 1.40(2) . ?
C14 C15 1.37(3) . ?
C15 C16 1.38(3) . ?
C16 C17 1.37(2) . ?
C17 C18 1.40(2) . ?
C19 C24 1.38(2) . ?
C19 C20 1.39(3) . ?
C20 C21 1.36(3) . ?
C21 C22 1.39(3) . ?
C22 C23 1.34(3) . ?
C23 C24 1.42(2) . ?
C25 C26 1.47(2) . ?
C27 C28 1.51(3) . ?
C29 C30 1.47(2) . ?
C31 C32 1.46(3) . ?
C33 C34 1.48(3) . ?
C35 C36 1.52(3) . ?
C37 C38 1.45(3) . ?
C39 C40 1.50(3) . ?
C41 C42 1.38(2) . ?
C41 C46 1.40(2) . ?
C42 C43 1.37(2) . ?
C43 C44 1.38(2) . ?
C44 C45 1.40(2) . ?
C45 C46 1.39(2) . ?
C47 C52 1.39(2) . ?
C47 C48 1.43(2) . ?
C48 C49 1.33(3) . ?
C49 C50 1.33(3) . ?
C50 C51 1.43(2) . ?
C51 C52 1.39(2) . ?
C53 C54 1.36(2) . ?
C53 C58 1.41(2) . ?
C54 C55 1.39(3) . ?
C55 C56 1.40(2) . ?
C56 C57 1.37(2) . ?
C57 C58 1.42(2) . ?
C59 C60 1.38(2) . ?
C59 C64 1.40(2) . ?
C60 C61 1.43(3) . ?
C61 C62 1.37(3) . ?
C62 C63 1.39(2) . ?
C63 C64 1.38(2) . ?
C65 C66 1.44(2) . ?
C67 C68 1.57(2) . ?
C69 C70 1.48(3) . ?
C71 C72 1.42(3) . ?
C73 C74 1.48(2) . ?
C75 C76 1.49(2) . ?
C77 C78 1.51(2) . ?
C79 C80 1.53(2) . ?
C81 C82 1.35(3) . ?
C81 C86 1.36(2) . ?
C82 C83 1.37(3) . ?
C83 C84 1.41(3) . ?
C84 C85 1.37(3) . ?
C85 C86 1.42(2) . ?
C87 C88 1.37(2) . ?
C87 C92 1.45(2) . ?
C88 C89 1.35(2) . ?
C89 C90 1.40(2) . ?
C90 C91 1.39(2) . ?
C91 C92 1.39(2) . ?
C93 C94 1.39(2) . ?
C93 C98 1.41(2) . ?
C94 C95 1.36(2) . ?
C95 C96 1.40(2) . ?
C96 C97 1.40(2) . ?
C97 C98 1.41(2) . ?
C99 C104 1.38(2) . ?
C99 C100 1.39(2) . ?
C100 C101 1.32(3) . ?
C101 C102 1.35(3) . ?
C102 C103 1.39(3) . ?
C103 C104 1.43(2) . ?
C105 C106 1.47(3) . ?
C107 C108 1.52(2) . ?
C109 C129 1.49(2) . ?
C110 C111 1.45(3) . ?
C112 C113 1.52(3) . ?
C114 C115 1.49(2) . ?
C116 C117 1.48(2) . ?
C118 C119 1.48(3) . ?
C120 C121 1.53(4) . ?
C122 C123 1.62(5) . ?
C124 C125 1.47(4) . ?
C126 C127 1.45(3) . ?
C128 Cl2 1.68(4) . ?
C128 Cl3 1.75(4) . ?
C128 Cl1 1.80(4) . ?
C130 C131 1.63(4) . ?
C131 C136 1.40(4) . ?
C131 C132 1.46(4) . ?
C132 C133 1.41(4) . ?
C133 C134 1.32(4) . ?
C134 C135 1.32(3) . ?
C135 C136 1.36(4) . ?
O33 C137 1.47(4) . ?
