#------------------------------------------------------------------------------
#$Date: 2023-09-01 02:05:04 +0300 (Fri, 01 Sep 2023) $
#$Revision: 285942 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/38/7713851.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_7713851
loop_
_publ_author_name
'Xie, Wen-Xuan'
'Xue, Chun-Hui'
'Liu, Meng'
'Zhou, Kun'
'Gu, Hui-Hao'
'Ji, Jiuyu'
'Chen, Baokuan'
'Liu, Na'
'Bi, Yanfeng'
_publ_section_title
;
 Thiacalix[4]arene-protected alkynyl Agn (n =9, 18) nanoclusters:
 Syntheses, structural characterizations, photocurrent responses and
 fluorescence properties
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02285D
_journal_year                    2023
_chemical_formula_sum            'C136 H176 Ag18 F6 O16 S8'
_chemical_formula_weight         4378.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-08-09 deposited with the CCDC.	2023-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.703(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   22.163(2)
_cell_length_b                   21.603(2)
_cell_length_c                   19.2809(18)
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.0149
_cell_measurement_theta_min      2.3006
_cell_volume                     8018.5(13)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'DIAMOND, Vers. 3.2h (Brandenburg, 2012)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0841
_diffrn_reflns_av_unetI/netI     0.0711
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28325
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.015
_diffrn_reflns_theta_max         25.015
_diffrn_reflns_theta_min         2.116
_exptl_absorpt_coefficient_mu    2.306
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_description       plate
_exptl_crystal_F_000             4296
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.230
_refine_diff_density_max         1.461
_refine_diff_density_min         -1.092
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         7220
_refine_ls_number_restraints     496
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0461P)²+186.4412P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1500
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4764
_reflns_number_total             7220
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02285d2.cif
_cod_data_source_block           Ag18
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_cell_volume        8018.5(14)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7713851
_shelx_shelxl_version_number     2018/3
_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   0.596
_shelx_estimated_absorpt_t_max   0.619
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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_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 0.79188(5) 0.500000 0.74522(5) 0.0235(2) Uani 1 2 d S T P A .
Ag2 Ag 0.67925(5) 0.500000 0.80687(7) 0.0358(3) Uani 1 2 d S T P A .
Ag3 Ag 0.51218(5) 0.500000 0.72507(5) 0.0340(3) Uani 1 2 d S T P A .
Ag4 Ag 0.64955(4) 0.64157(4) 0.73637(4) 0.0307(2) Uani 1 1 d . . . . .
Ag5 Ag 0.53303(18) 0.5638(2) 0.5875(3) 0.0317(7) Uani 0.5 1 d . . P A 1
Ag6 Ag 0.65129(7) 0.55290(7) 0.61087(8) 0.0308(3) Uani 0.5 1 d . . P A 1
S1 S 0.88916(15) 0.500000 0.88663(17) 0.0191(6) Uani 1 2 d S T P A .
S2 S 0.70536(11) 0.68312(10) 0.87644(12) 0.0211(5) Uani 1 1 d . . . . .
S3 S 0.51763(15) 0.500000 0.85806(17) 0.0204(6) Uani 1 2 d S T P A .
O1 O 0.7546(3) 0.4219(3) 0.8080(3) 0.0229(13) Uani 1 1 d . . . . .
O2 O 0.5973(3) 0.5787(3) 0.7950(3) 0.0251(14) Uani 1 1 d . . . . .
C1 C 0.7996(4) 0.4063(4) 0.8813(4) 0.0155(17) Uani 1 1 d . . . . .
C2 C 0.8658(4) 0.4355(4) 0.9266(5) 0.0209(18) Uani 1 1 d . . . . .
C3 C 0.9135(5) 0.4160(4) 1.0029(5) 0.026(2) Uani 1 1 d . . . . .
H3 H 0.957397 0.436068 1.029520 0.031 Uiso 1 1 calc R U . . .
C4 C 0.9005(5) 0.3683(4) 1.0426(5) 0.031(2) Uani 1 1 d . . . . .
C5 C 0.8352(4) 0.3389(4) 0.9989(5) 0.0249(19) Uani 1 1 d . . . . .
H5 H 0.824374 0.305694 1.023198 0.030 Uiso 1 1 calc R U . . .
C6 C 0.7864(4) 0.3563(4) 0.9225(5) 0.0190(18) Uani 1 1 d . . . . .
C7 C 0.955(2) 0.3526(15) 1.132(2) 0.035(5) Uani 0.5 1 d . U P B 1
C8 C 0.9746(15) 0.4080(12) 1.1843(14) 0.064(6) Uani 0.5 1 d . U P B 1
H8A H 0.991132 0.440532 1.162309 0.096 Uiso 0.5 1 calc R U P B 1
H8B H 0.934232 0.423039 1.187151 0.096 Uiso 0.5 1 calc R U P B 1
H8C H 1.011746 0.396929 1.237915 0.096 Uiso 0.5 1 calc R U P B 1
C9 C 1.0199(13) 0.3286(14) 1.1265(15) 0.057(5) Uani 0.5 1 d . U P B 1
H9A H 1.036579 0.361583 1.105349 0.085 Uiso 0.5 1 calc R U P B 1
H9B H 1.056959 0.316842 1.179902 0.085 Uiso 0.5 1 calc R U P B 1
H9C H 1.006495 0.292573 1.091066 0.085 Uiso 0.5 1 calc R U P B 1
C10 C 0.9301(11) 0.3039(11) 1.1631(11) 0.041(5) Uani 0.5 1 d . U P B 1
H10A H 0.917160 0.267713 1.127891 0.061 Uiso 0.5 1 calc R U P B 1
H10B H 0.967047 0.292407 1.216660 0.061 Uiso 0.5 1 calc R U P B 1
H10C H 0.889532 0.318517 1.165896 0.061 Uiso 0.5 1 calc R U P B 1
C11 C 0.6090(4) 0.5938(4) 0.8667(4) 0.0191(18) Uani 1 1 d . . . . .
C12 C 0.6563(4) 0.6410(4) 0.9128(5) 0.0224(19) Uani 1 1 d . . . . .
C13 C 0.6696(5) 0.6569(4) 0.9890(5) 0.032(2) Uani 1 1 d . . . . .
H13 H 0.702248 0.688665 1.017391 0.038 Uiso 1 1 calc R U . . .
C14 C 0.6354(6) 0.6263(5) 1.0252(6) 0.048(3) Uani 1 1 d . . . . .
C15 C 0.5881(5) 0.5806(5) 0.9802(5) 0.034(2) Uani 1 1 d . . . . .
H15 H 0.562999 0.559985 1.001527 0.040 Uiso 1 1 calc R U . . .
C17 C 0.6615(13) 0.6360(11) 1.1141(14) 0.034(4) Uani 0.5 1 d . U P C 1
C16 C 0.5762(4) 0.5639(4) 0.9040(5) 0.0239(19) Uani 1 1 d . . . . .
C18 C 0.6598(16) 0.7024(13) 1.1305(16) 0.061(6) Uani 0.5 1 d . U P C 1
H18A H 0.677244 0.726548 1.101116 0.091 Uiso 0.5 1 calc R U P C 1
H18B H 0.611884 0.714816 1.113468 0.091 Uiso 0.5 1 calc R U P C 1
H18C H 0.689023 0.710074 1.187888 0.091 Uiso 0.5 1 calc R U P C 1
C19 C 0.7435(13) 0.6361(14) 1.1696(15) 0.058(5) Uani 0.5 1 d . U P C 1
H19A H 0.761656 0.594468 1.170867 0.087 Uiso 0.5 1 calc R U P C 1
H19B H 0.764128 0.665397 1.148462 0.087 Uiso 0.5 1 calc R U P C 1
H19C H 0.755479 0.648437 1.223869 0.087 Uiso 0.5 1 calc R U P C 1
C20 C 0.6379(13) 0.5867(11) 1.1506(12) 0.051(5) Uani 0.5 1 d . U P C 1
H20A H 0.643315 0.545892 1.132098 0.076 Uiso 0.5 1 calc R U P C 1
H20B H 0.666127 0.588686 1.208898 0.076 Uiso 0.5 1 calc R U P C 1
H20C H 0.588988 0.593427 1.134477 0.076 Uiso 0.5 1 calc R U P C 1
C21 C 0.7288(7) 0.500000 0.6127(7) 0.037(3) Uani 1 2 d S T P A .
C22 C 0.7799(10) 0.4785(10) 0.6111(10) 0.047(5) Uani 0.5 1 d . . P A .
C23 C 0.8396(12) 0.4539(13) 0.5976(14) 0.055(4) Uani 0.5 1 d . . P A -1
C24 C 0.8495(15) 0.3846(14) 0.6123(18) 0.078(6) Uani 0.5 1 d . . P A -1
H24A H 0.806803 0.362960 0.574601 0.118 Uiso 0.5 1 calc R U P A -1
H24B H 0.887916 0.370540 0.604727 0.118 Uiso 0.5 1 calc R U P A -1
H24C H 0.860254 0.375483 0.667047 0.118 Uiso 0.5 1 calc R U P A -1
C25 C 0.9040(10) 0.4864(19) 0.6545(13) 0.072(7) Uani 0.5 1 d . . P A -1
H25A H 0.915280 0.476499 0.709229 0.109 Uiso 0.5 1 calc R U P A -1
H25B H 0.942161 0.472970 0.646097 0.109 Uiso 0.5 1 calc R U P A -1
H25C H 0.897334 0.531120 0.645880 0.109 Uiso 0.5 1 calc R U P A -1
C26 C 0.8171(12) 0.4656(14) 0.5114(13) 0.066(5) Uani 0.5 1 d . U P A -1
H26A H 0.774260 0.442679 0.477511 0.099 Uiso 0.5 1 calc R U P A -1
H26B H 0.808830 0.509997 0.500161 0.099 Uiso 0.5 1 calc R U P A -1
H26C H 0.853657 0.451846 0.500378 0.099 Uiso 0.5 1 calc R U P A -1
C27 C 0.599(2) 0.625(2) 0.599(3) 0.054(6) Uani 0.5 1 d . U P A 1
C28 C 0.6023(14) 0.6893(14) 0.6044(16) 0.053(3) Uani 0.5 1 d . U P A 1
C29 C 0.6028(18) 0.7581(13) 0.5907(16) 0.072(4) Uani 0.5 1 d . U P A 1
C30 C 0.5608(17) 0.7696(13) 0.5013(15) 0.076(5) Uani 0.5 1 d . U P A 1
H30A H 0.512444 0.757173 0.481502 0.113 Uiso 0.5 1 calc R U P A 1
H30B H 0.562470 0.813715 0.490476 0.113 Uiso 0.5 1 calc R U P A 1
H30C H 0.580334 0.745347 0.474137 0.113 Uiso 0.5 1 calc R U P A 1
C31 C 0.6753(18) 0.7762(15) 0.6221(19) 0.077(5) Uani 0.5 1 d . U P A 1
H31A H 0.694282 0.754792 0.592272 0.115 Uiso 0.5 1 calc R U P A 1
H31B H 0.678030 0.821036 0.616432 0.115 Uiso 0.5 1 calc R U P A 1
H31C H 0.702314 0.764894 0.678681 0.115 Uiso 0.5 1 calc R U P A 1
C32 C 0.5755(19) 0.7913(13) 0.6371(16) 0.078(5) Uani 0.5 1 d . U P A 1
H32A H 0.526820 0.779699 0.616879 0.117 Uiso 0.5 1 calc R U P A 1
H32B H 0.602943 0.779887 0.693593 0.117 Uiso 0.5 1 calc R U P A 1
H32C H 0.578659 0.836030 0.631344 0.117 Uiso 0.5 1 calc R U P A 1
C33 C 0.4504(7) 0.500000 0.5881(7) 0.042(4) Uani 1 2 d S T P A .
C34 C 0.4230(10) 0.4555(10) 0.6095(11) 0.038(4) Uani 0.5 1 d . U P A 1
C35 C 0.3799(11) 0.4088(11) 0.6239(12) 0.040(4) Uani 0.5 1 d . U P A 1
C36 C 0.4296(11) 0.3575(11) 0.6802(11) 0.042(4) Uani 0.5 1 d . U P A 1
H36A H 0.455550 0.339327 0.656287 0.063 Uiso 0.5 1 calc R U P A 1
H36B H 0.402303 0.325212 0.687707 0.063 Uiso 0.5 1 calc R U P A 1
H36C H 0.462204 0.375763 0.732037 0.063 Uiso 0.5 1 calc R U P A 1
C37 C 0.3430(11) 0.4424(11) 0.6623(12) 0.050(5) Uani 0.5 1 d . U P A 1
H37A H 0.376873 0.453025 0.717602 0.074 Uiso 0.5 1 calc R U P A 1
H37B H 0.307194 0.415362 0.661528 0.074 Uiso 0.5 1 calc R U P A 1
H37C H 0.321405 0.480287 0.632259 0.074 Uiso 0.5 1 calc R U P A 1
C38 C 0.3273(15) 0.3789(17) 0.5421(15) 0.045(6) Uani 0.5 1 d . U P A 1
H38A H 0.298675 0.411419 0.504798 0.067 Uiso 0.5 1 calc R U P A 1
H38B H 0.297360 0.349718 0.549963 0.067 Uiso 0.5 1 calc R U P A 1
H38C H 0.352803 0.356902 0.520220 0.067 Uiso 0.5 1 calc R U P A 1
O3 O 0.6532(12) 0.6157(15) 0.4358(14) 0.070(5) Uani 0.5 1 d . U P A 2
O4 O 0.5446(8) 0.6497(9) 0.3784(10) 0.058(4) Uani 0.5 1 d . U P A 2
C39 C 0.6018(14) 0.6470(15) 0.3857(16) 0.066(4) Uani 0.5 1 d . U P A 2
C40 C 0.6164(17) 0.6817(19) 0.3257(19) 0.082(4) Uani 0.5 1 d . U P A 2
F1 F 0.6727(9) 0.6665(10) 0.3267(10) 0.099(5) Uani 0.5 1 d . U P A 2
F2 F 0.6054(11) 0.7425(10) 0.3344(12) 0.110(5) Uani 0.5 1 d . U P A 2
F3 F 0.5648(10) 0.6684(12) 0.2517(10) 0.114(5) Uani 0.5 1 d . U P A 2
C27A C 0.5951(15) 0.6368(10) 0.6031(16) 0.015(5) Uani 0.5 1 d . U P A 2
C28A C 0.6289(14) 0.6819(14) 0.6127(16) 0.053(3) Uani 0.5 1 d . U P A 2
C29A C 0.671(2) 0.7399(17) 0.6214(19) 0.087(6) Uani 0.5 1 d . . P A 2
C30A C 0.662(2) 0.7608(17) 0.5375(18) 0.110(7) Uani 0.5 1 d . . P A 2
H30D H 0.689889 0.798273 0.544884 0.166 Uiso 0.5 1 calc R U P A 2
H30E H 0.678616 0.727622 0.516194 0.166 Uiso 0.5 1 calc R U P A 2
H30F H 0.613305 0.769481 0.499910 0.166 Uiso 0.5 1 calc R U P A 2
C31A C 0.7502(18) 0.7300(18) 0.6737(18) 0.107(8) Uani 0.5 1 d . . P A 2
H31D H 0.774472 0.768810 0.677184 0.160 Uiso 0.5 1 calc R U P A 2
H31E H 0.761152 0.716982 0.727391 0.160 Uiso 0.5 1 calc R U P A 2
H31F H 0.765318 0.697925 0.649664 0.160 Uiso 0.5 1 calc R U P A 2
C32A C 0.646(2) 0.7975(14) 0.6533(19) 0.095(7) Uani 0.5 1 d . . P A 2
H32D H 0.673882 0.833922 0.658130 0.143 Uiso 0.5 1 calc R U P A 2
H32E H 0.596750 0.806315 0.615534 0.143 Uiso 0.5 1 calc R U P A 2
H32F H 0.651101 0.787402 0.705611 0.143 Uiso 0.5 1 calc R U P A 2
Ag5A Ag 0.51197(17) 0.5718(2) 0.5892(3) 0.0286(7) Uani 0.5 1 d . . P A 2
Ag6A Ag 0.63570(8) 0.56534(8) 0.53136(9) 0.0397(4) Uani 0.5 1 d . . P A 2
C7A C 0.955(2) 0.3415(16) 1.123(2) 0.041(5) Uani 0.5 1 d . U P B 2
C8A C 0.9350(18) 0.3658(18) 1.1862(18) 0.090(7) Uani 0.5 1 d . U P B 2
H8AA H 0.933230 0.411152 1.184708 0.134 Uiso 0.5 1 calc R U P B 2
H8AB H 0.889389 0.349431 1.173548 0.134 Uiso 0.5 1 calc R U P B 2
H8AC H 0.969956 0.352055 1.239686 0.134 Uiso 0.5 1 calc R U P B 2
C9A C 1.0263(12) 0.3680(12) 1.1535(14) 0.051(5) Uani 0.5 1 d . U P B 2
H9AA H 1.023334 0.413182 1.148576 0.077 Uiso 0.5 1 calc R U P B 2
H9AB H 1.055955 0.356633 1.209744 0.077 Uiso 0.5 1 calc R U P B 2
H9AC H 1.046268 0.351389 1.122001 0.077 Uiso 0.5 1 calc R U P B 2
C10A C 0.9561(15) 0.2759(12) 1.1292(17) 0.077(6) Uani 0.5 1 d . U P B 2
H10D H 0.908727 0.260378 1.108994 0.116 Uiso 0.5 1 calc R U P B 2
H10E H 0.975375 0.258452 1.097389 0.116 Uiso 0.5 1 calc R U P B 2
H10F H 0.985062 0.263696 1.185132 0.116 Uiso 0.5 1 calc R U P B 2
C17A C 0.6382(13) 0.6536(12) 1.1013(14) 0.040(4) Uani 0.5 1 d . U P C 2
C18A C 0.6242(16) 0.7181(13) 1.1021(17) 0.065(6) Uani 0.5 1 d . U P C 2
H18D H 0.654914 0.742133 1.089259 0.098 Uiso 0.5 1 calc R U P C 2
H18E H 0.575697 0.726578 1.062304 0.098 Uiso 0.5 1 calc R U P C 2
H18F H 0.632439 0.729836 1.155172 0.098 Uiso 0.5 1 calc R U P C 2
C19A C 0.7093(16) 0.6217(16) 1.1640(18) 0.068(6) Uani 0.5 1 d . U P C 2
H19D H 0.707305 0.577383 1.152092 0.101 Uiso 0.5 1 calc R U P C 2
H19E H 0.747760 0.640722 1.160264 0.101 Uiso 0.5 1 calc R U P C 2
H19F H 0.716667 0.627290 1.218045 0.101 Uiso 0.5 1 calc R U P C 2
C20A C 0.5871(14) 0.6249(13) 1.1219(15) 0.061(6) Uani 0.5 1 d . U P C 2
H20D H 0.591841 0.579761 1.123224 0.091 Uiso 0.5 1 calc R U P C 2
H20E H 0.596534 0.639762 1.174348 0.091 Uiso 0.5 1 calc R U P C 2
H20F H 0.539791 0.636504 1.081480 0.091 Uiso 0.5 1 calc R U P C 2
O5 O 0.7350(14) 0.500000 0.9600(10) 0.060 Uiso 0.5 2 d DS U P A 1
H5A H 0.758676 0.494943 0.937250 0.090 Uiso 0.25 1 d R U P A 1
C41 C 0.7826(16) 0.500000 1.0474(10) 0.060 Uiso 0.5 2 d DS U P A 1
H41A H 0.755368 0.500000 1.074820 0.090 Uiso 0.5 2 calc R U P A 1
H41B H 0.811944 0.462961 1.062589 0.090 Uiso 0.25 1 calc R U P A 1
H41C H 0.811944 0.537039 1.062589 0.090 Uiso 0.25 1 calc R U P A 1
O5A O 0.7466(14) 0.505(2) 0.9842(12) 0.060 Uiso 0.25 1 d D U P A -1
H5AA H 0.714326 0.515096 0.938638 0.090 Uiso 0.25 1 d R U P A -1
C41A C 0.7361(19) 0.5372(19) 1.0453(16) 0.060 Uiso 0.25 1 d D U P A -1
H41D H 0.772400 0.524543 1.098673 0.090 Uiso 0.25 1 calc R U P A -1
H41E H 0.738356 0.582116 1.039626 0.090 Uiso 0.25 1 calc R U P A -1
H41F H 0.690445 0.526149 1.038195 0.090 Uiso 0.25 1 calc R U P A -1
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'
F F 0.0171 0.0103 '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
C21 Ag1 O1 113.2(3) . 6_565 ?
C21 Ag1 O1 113.2(3) . . ?
O1 Ag1 O1 87.2(3) 6_565 . ?
C21 Ag1 S1 164.7(4) . . ?
O1 Ag1 S1 77.31(13) 6_565 . ?
O1 Ag1 S1 77.31(14) . . ?
C21 Ag1 C22 29.6(5) . . ?
O1 Ag1 C22 138.5(5) 6_565 . ?
O1 Ag1 C22 119.5(5) . . ?
S1 Ag1 C22 135.9(5) . . ?
C21 Ag1 C22 29.6(5) . 6_565 ?
O1 Ag1 C22 119.5(5) 6_565 6_565 ?
O1 Ag1 C22 138.5(5) . 6_565 ?
S1 Ag1 C22 135.9(5) . 6_565 ?
C22 Ag1 C22 21.4(10) . 6_565 ?
C21 Ag1 Ag6 41.0(3) . 6_565 ?
O1 Ag1 Ag6 102.75(14) 6_565 6_565 ?
O1 Ag1 Ag6 73.45(13) . 6_565 ?
S1 Ag1 Ag6 150.71(6) . 6_565 ?
C22 Ag1 Ag6 61.6(5) . 6_565 ?
C22 Ag1 Ag6 70.1(5) 6_565 6_565 ?
C21 Ag1 Ag6 41.0(3) . . ?
O1 Ag1 Ag6 73.45(13) 6_565 . ?
O1 Ag1 Ag6 102.75(14) . . ?
S1 Ag1 Ag6 150.71(6) . . ?
C22 Ag1 Ag6 70.1(5) . . ?
C22 Ag1 Ag6 61.6(5) 6_565 . ?
Ag6 Ag1 Ag6 42.99(6) 6_565 . ?
C21 Ag1 Ag2 105.1(4) . . ?
O1 Ag1 Ag2 46.46(14) 6_565 . ?
O1 Ag1 Ag2 46.46(14) . . ?
S1 Ag1 Ag2 90.27(7) . . ?
C22 Ag1 Ag2 131.9(5) . . ?
C22 Ag1 Ag2 131.9(4) 6_565 . ?
Ag6 Ag1 Ag2 70.84(4) 6_565 . ?
Ag6 Ag1 Ag2 70.84(4) . . ?
O1 Ag2 O1 91.0(3) 6_565 . ?
O1 Ag2 O2 175.71(19) 6_565 6_565 ?
O1 Ag2 O2 89.61(19) . 6_565 ?
O1 Ag2 O2 89.61(19) 6_565 . ?
O1 Ag2 O2 175.71(19) . . ?
O2 Ag2 O2 89.5(3) 6_565 . ?
O1 Ag2 O5 93.1(5) 6_565 . ?
O1 Ag2 O5 93.1(5) . . ?
O2 Ag2 O5 91.2(5) 6_565 . ?
O2 Ag2 O5 91.2(5) . . ?
O1 Ag2 O5A 90.7(8) 6_565 . ?
O1 Ag2 O5A 93.8(7) . . ?
O2 Ag2 O5A 93.5(8) 6_565 . ?
O2 Ag2 O5A 90.4(7) . . ?
O5 Ag2 O5A 2.5(10) . . ?
O1 Ag2 Ag3 129.66(13) 6_565 . ?
O1 Ag2 Ag3 129.66(14) . . ?
O2 Ag2 Ag3 47.65(14) 6_565 . ?
O2 Ag2 Ag3 47.65(14) . . ?
O5 Ag2 Ag3 110.1(7) . . ?
O5A Ag2 Ag3 111.2(6) . . ?
O1 Ag2 Ag1 48.53(13) 6_565 . ?
O1 Ag2 Ag1 48.53(13) . . ?
O2 Ag2 Ag1 129.99(13) 6_565 . ?
O2 Ag2 Ag1 130.00(13) . . ?
O5 Ag2 Ag1 113.5(7) . . ?
O5A Ag2 Ag1 112.4(6) . . ?
Ag3 Ag2 Ag1 136.37(4) . . ?
O1 Ag2 Ag4 48.28(13) 6_565 . ?
O1 Ag2 Ag4 131.68(14) . . ?
O2 Ag2 Ag4 129.08(14) 6_565 . ?
O2 Ag2 Ag4 46.91(13) . . ?
O5 Ag2 Ag4 111.05(3) . . ?
O5A Ag2 Ag4 108.9(9) . . ?
Ag3 Ag2 Ag4 81.45(2) . . ?
Ag1 Ag2 Ag4 83.18(2) . . ?
O1 Ag2 Ag4 131.67(14) 6_565 6_565 ?
O1 Ag2 Ag4 48.28(13) . 6_565 ?
O2 Ag2 Ag4 46.91(13) 6_565 6_565 ?
O2 Ag2 Ag4 129.08(14) . 6_565 ?
O5 Ag2 Ag4 111.05(3) . 6_565 ?
O5A Ag2 Ag4 113.3(9) . 6_565 ?
Ag3 Ag2 Ag4 81.45(2) . 6_565 ?
Ag1 Ag2 Ag4 83.18(2) . 6_565 ?
Ag4 Ag2 Ag4 137.78(5) . 6_565 ?
O1 Ag2 H5A 82.3 6_565 . ?
O1 Ag2 H5A 78.3 . . ?
O2 Ag2 H5A 102.0 6_565 . ?
O2 Ag2 H5A 106.0 . . ?
O5 Ag2 H5A 18.5 . . ?
O5A Ag2 H5A 17.9 . . ?
Ag3 Ag2 H5A 128.3 . . ?
Ag1 Ag2 H5A 95.2 . . ?
Ag4 Ag2 H5A 113.2 . . ?
Ag4 Ag2 H5A 107.7 6_565 . ?
O1 Ag2 H5A 78.3(6) 6_565 6_565 ?
O1 Ag2 H5A 82.3(6) . 6_565 ?
O2 Ag2 H5A 106.0(6) 6_565 6_565 ?
O2 Ag2 H5A 102.0(6) . 6_565 ?
O5 Ag2 H5A 18.51(17) . 6_565 ?
O5A Ag2 H5A 17.1(13) . 6_565 ?
Ag3 Ag2 H5A 128.3(8) . 6_565 ?
Ag1 Ag2 H5A 95.2(8) . 6_565 ?
Ag4 Ag2 H5A 107.68(9) . 6_565 ?
Ag4 Ag2 H5A 113.23(9) 6_565 6_565 ?
H5A Ag2 H5A 5.6 . 6_565 ?
C33 Ag3 C34 32.9(5) . 6_565 ?
C33 Ag3 C34 32.9(5) . . ?
C34 Ag3 C34 48.7(11) 6_565 . ?
C33 Ag3 O2 120.1(2) . . ?
C34 Ag3 O2 107.7(6) 6_565 . ?
C34 Ag3 O2 152.7(5) . . ?
C33 Ag3 O2 120.1(2) . 6_565 ?
C34 Ag3 O2 152.7(5) 6_565 6_565 ?
C34 Ag3 O2 107.7(6) . 6_565 ?
O2 Ag3 O2 90.4(3) . 6_565 ?
C33 Ag3 S3 151.2(4) . . ?
C34 Ag3 S3 124.5(5) 6_565 . ?
C34 Ag3 S3 124.5(5) . . ?
O2 Ag3 S3 78.40(14) . . ?
O2 Ag3 S3 78.40(14) 6_565 . ?
C33 Ag3 Ag5A 42.6(2) . 6_565 ?
C34 Ag3 Ag5A 75.4(5) 6_565 6_565 ?
C34 Ag3 Ag5A 47.8(5) . 6_565 ?
O2 Ag3 Ag5A 120.73(15) . 6_565 ?
O2 Ag3 Ag5A 77.74(15) 6_565 6_565 ?
S3 Ag3 Ag5A 149.27(8) . 6_565 ?
C33 Ag3 Ag5A 42.6(2) . . ?
O2 Ag3 Ag5A 77.74(15) . . ?
O2 Ag3 Ag5A 120.73(15) 6_565 . ?
S3 Ag3 Ag5A 149.27(8) . . ?
Ag5A Ag3 Ag5A 61.31(16) 6_565 . ?
C33 Ag3 Ag5 45.5(3) . 6_565 ?
C34 Ag3 Ag5 77.8(5) 6_565 6_565 ?
C34 Ag3 Ag5 55.7(5) . 6_565 ?
O2 Ag3 Ag5 111.91(15) . 6_565 ?
O2 Ag3 Ag5 76.43(15) 6_565 6_565 ?
S3 Ag3 Ag5 152.74(9) . 6_565 ?
C33 Ag3 Ag5 45.5(3) . . ?
C34 Ag3 Ag5 55.7(5) 6_565 . ?
C34 Ag3 Ag5 77.8(5) . . ?
O2 Ag3 Ag5 76.43(15) . . ?
O2 Ag3 Ag5 111.90(15) 6_565 . ?
S3 Ag3 Ag5 152.74(9) . . ?
Ag5 Ag3 Ag5 50.73(16) 6_565 . ?
C33 Ag3 Ag2 116.6(4) . . ?
C34 Ag3 Ag2 133.8(5) 6_565 . ?
C34 Ag3 Ag2 133.8(5) . . ?
O2 Ag3 Ag2 48.13(15) . . ?
O2 Ag3 Ag2 48.13(15) 6_565 . ?
S3 Ag3 Ag2 92.18(7) . . ?
Ag5A Ag3 Ag2 86.14(7) 6_565 . ?
Ag5A Ag3 Ag2 86.14(7) . . ?
Ag5 Ag3 Ag2 78.71(7) 6_565 . ?
Ag5 Ag3 Ag2 78.71(7) . . ?
C27A Ag4 C28A 29.8(10) . . ?
C27A Ag4 O2 113.8(8) . . ?
C27 Ag4 O2 112.3(12) . . ?
C28A Ag4 O2 141.9(7) . . ?
C27 Ag4 C28 33.5(12) . . ?
O2 Ag4 C28 132.1(7) . . ?
C27 Ag4 O1 109.9(11) . 6_565 ?
O2 Ag4 O1 87.9(2) . 6_565 ?
C28 Ag4 O1 128.2(7) . 6_565 ?
C27A Ag4 S2 161.7(6) . . ?
C27 Ag4 S2 167.4(11) . . ?
C28A Ag4 S2 134.4(8) . . ?
O2 Ag4 S2 77.97(14) . . ?
C28 Ag4 S2 134.1(7) . . ?
O1 Ag4 S2 76.70(13) 6_565 . ?
C27 Ag4 Ag6 37.4(10) . . ?
O2 Ag4 Ag6 102.32(15) . . ?
C28 Ag4 Ag6 67.2(7) . . ?
O1 Ag4 Ag6 73.69(13) 6_565 . ?
S2 Ag4 Ag6 150.35(6) . . ?
C27 Ag4 Ag5 36.0(12) . . ?
O2 Ag4 Ag5 76.33(15) . . ?
C28 Ag4 Ag5 63.4(7) . . ?
O1 Ag4 Ag5 109.20(15) 6_565 . ?
S2 Ag4 Ag5 153.34(8) . . ?
Ag6 Ag4 Ag5 45.37(5) . . ?
C27A Ag4 Ag2 108.5(6) . . ?
C27 Ag4 Ag2 102.5(10) . . ?
C28A Ag4 Ag2 131.4(7) . . ?
O2 Ag4 Ag2 47.28(15) . . ?
C28 Ag4 Ag2 135.9(7) . . ?
O1 Ag4 Ag2 46.06(14) 6_565 . ?
S2 Ag4 Ag2 89.82(5) . . ?
Ag6 Ag4 Ag2 70.72(4) . . ?
Ag5 Ag4 Ag2 77.93(8) . . ?
C27A Ag4 Ag5A 41.7(7) . . ?
C28A Ag4 Ag5A 70.6(7) . . ?
O2 Ag4 Ag5A 72.12(15) . . ?
O1 Ag4 Ag5A 116.16(15) 6_565 . ?
S2 Ag4 Ag5A 146.53(8) . . ?
Ag2 Ag4 Ag5A 80.91(8) . . ?
C27 Ag5 C33 170.4(14) . . ?
C27 Ag5 Ag6 49.6(13) . . ?
C33 Ag5 Ag6 136.6(3) . . ?
C27 Ag5 C34 142.2(14) . 6_565 ?
C33 Ag5 C34 28.8(5) . 6_565 ?
Ag6 Ag5 C34 157.6(5) . 6_565 ?
C27 Ag5 Ag5 134.0(13) . 6_565 ?
C33 Ag5 Ag5 53.1(2) . 6_565 ?
Ag6 Ag5 Ag5 84.44(12) . 6_565 ?
C34 Ag5 Ag5 81.1(5) 6_565 6_565 ?
C27 Ag5 Ag5 92.9(14) . 2_656 ?
C33 Ag5 Ag5 93.5(3) . 2_656 ?
Ag6 Ag5 Ag5 95.18(14) . 2_656 ?
C34 Ag5 Ag5 101.8(4) 6_565 2_656 ?
Ag5 Ag5 Ag5 89.999(1) 6_565 2_656 ?
C27 Ag5 Ag3 128.2(14) . . ?
C33 Ag5 Ag3 45.4(3) . . ?
Ag6 Ag5 Ag3 112.69(15) . . ?
C34 Ag5 Ag3 45.3(4) 6_565 . ?
Ag5 Ag5 Ag3 64.63(8) 6_565 . ?
Ag5 Ag5 Ag3 138.84(15) 2_656 . ?
C27 Ag5 Ag4 45.8(14) . . ?
C33 Ag5 Ag4 126.7(3) . . ?
Ag6 Ag5 Ag4 64.71(10) . . ?
C34 Ag5 Ag4 109.1(4) 6_565 . ?
Ag5 Ag5 Ag4 121.41(8) 6_565 . ?
Ag5 Ag5 Ag4 138.27(12) 2_656 . ?
Ag3 Ag5 Ag4 82.43(10) . . ?
C27 Ag6 C21 156.9(15) . . ?
C27 Ag6 Ag6 146.1(14) . 6_565 ?
C21 Ag6 Ag6 56.1(2) . 6_565 ?
C27 Ag6 Ag5 50.5(15) . . ?
C21 Ag6 Ag5 150.6(3) . . ?
Ag6 Ag6 Ag5 95.56(12) 6_565 . ?
C27 Ag6 Ag4 48.7(14) . . ?
C21 Ag6 Ag4 131.7(3) . . ?
Ag6 Ag6 Ag4 128.15(3) 6_565 . ?
Ag5 Ag6 Ag4 69.93(11) . . ?
C27 Ag6 Ag1 134.6(13) . . ?
C21 Ag6 Ag1 45.4(3) . . ?
Ag6 Ag6 Ag1 68.50(3) 6_565 . ?
Ag5 Ag6 Ag1 136.74(12) . . ?
Ag4 Ag6 Ag1 88.39(4) . . ?
C2 S1 C2 102.3(5) 6_565 . ?
C2 S1 Ag1 101.1(3) 6_565 . ?
C2 S1 Ag1 101.1(3) . . ?
C6 S2 C12 102.7(4) 6_565 . ?
C6 S2 Ag4 101.7(3) 6_565 . ?
C12 S2 Ag4 99.6(3) . . ?
C16 S3 C16 100.2(6) 6_565 . ?
C16 S3 Ag3 99.3(3) 6_565 . ?
C16 S3 Ag3 99.3(3) . . ?
C1 O1 Ag2 110.5(5) . . ?
C1 O1 Ag1 116.7(5) . . ?
Ag2 O1 Ag1 85.00(19) . . ?
C1 O1 Ag4 117.9(5) . 6_565 ?
Ag2 O1 Ag4 85.66(18) . 6_565 ?
Ag1 O1 Ag4 124.4(2) . 6_565 ?
C11 O2 Ag3 117.3(5) . . ?
C11 O2 Ag4 117.7(5) . . ?
Ag3 O2 Ag4 124.4(2) . . ?
C11 O2 Ag2 109.1(5) . . ?
Ag3 O2 Ag2 84.22(19) . . ?
Ag4 O2 Ag2 85.81(19) . . ?
O1 C1 C2 123.3(7) . . ?
O1 C1 C6 122.0(7) . . ?
C2 C1 C6 114.6(7) . . ?
C3 C2 C1 121.9(8) . . ?
C3 C2 S1 117.5(7) . . ?
C1 C2 S1 120.6(6) . . ?
C2 C3 C4 123.3(9) . . ?
C2 C3 H3 118.3 . . ?
C4 C3 H3 118.3 . . ?
C3 C4 C5 115.7(8) . . ?
C3 C4 C7A 124.4(18) . . ?
C5 C4 C7A 119.4(17) . . ?
C3 C4 C7 120.4(16) . . ?
C5 C4 C7 123.8(16) . . ?
C6 C5 C4 122.8(8) . . ?
C6 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
C5 C6 C1 121.6(8) . . ?
C5 C6 S2 117.7(7) . 6_565 ?
C1 C6 S2 120.7(6) . 6_565 ?
C10 C7 C8 110(3) . . ?
C10 C7 C4 112(3) . . ?
C8 C7 C4 112(2) . . ?
C10 C7 C9 109(2) . . ?
C8 C7 C9 109(3) . . ?
C4 C7 C9 103(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2 C11 C16 122.7(8) . . ?
O2 C11 C12 122.5(7) . . ?
C16 C11 C12 114.8(7) . . ?
C13 C12 C11 123.0(8) . . ?
C13 C12 S2 115.6(7) . . ?
C11 C12 S2 121.4(6) . . ?
C12 C13 C14 121.2(8) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C15 C14 C13 116.4(8) . . ?
C15 C14 C17 123.2(12) . . ?
C13 C14 C17 119.3(12) . . ?
C15 C14 C17A 121.7(12) . . ?
C13 C14 C17A 120.4(12) . . ?
C14 C15 C16 121.9(9) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C18 C17 C20 122(2) . . ?
C18 C17 C14 109.8(19) . . ?
C20 C17 C14 113.6(17) . . ?
C18 C17 C19 90(2) . . ?
C20 C17 C19 103(2) . . ?
C14 C17 C19 115.4(18) . . ?
C15 C16 C11 122.7(8) . . ?
C15 C16 S3 115.3(7) . . ?
C11 C16 S3 122.0(6) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C22 44(2) . 6_565 ?
C22 C21 Ag6 124.0(10) . 6_565 ?
C22 C21 Ag6 168.0(11) 6_565 6_565 ?
C22 C21 Ag6 168.0(11) . . ?
C22 C21 Ag6 124.0(10) 6_565 . ?
Ag6 C21 Ag6 67.8(4) 6_565 . ?
C22 C21 Ag1 88.0(11) . . ?
C22 C21 Ag1 88.0(11) 6_565 . ?
Ag6 C21 Ag1 93.7(4) 6_565 . ?
Ag6 C21 Ag1 93.7(4) . . ?
C22 C21 Ag6A 105.6(10) . 6_565 ?
C22 C21 Ag6A 136.2(12) 6_565 6_565 ?
Ag6 C21 Ag6A 36.94(19) 6_565 6_565 ?
Ag6 C21 Ag6A 82.7(5) . 6_565 ?
Ag1 C21 Ag6A 127.8(4) . 6_565 ?
C22 C21 Ag6A 136.2(12) . . ?
C22 C21 Ag6A 105.6(10) 6_565 . ?
Ag1 C21 Ag6A 127.8(4) . . ?
Ag6A C21 Ag6A 74.0(4) 6_565 . ?
C22 C22 C21 67.9(11) 6_565 . ?
C22 C22 C23 109.8(13) 6_565 . ?
C21 C22 C23 172.6(18) . . ?
C22 C22 Ag1 79.3(5) 6_565 . ?
C21 C22 Ag1 62.4(9) . . ?
C23 C22 Ag1 124.7(13) . . ?
C25 C23 C26 114(2) . . ?
C25 C23 C24 109(2) . . ?
C26 C23 C24 108(2) . . ?
C25 C23 C22 108(2) . . ?
C26 C23 C22 106.5(18) . . ?
C24 C23 C22 111(2) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 Ag6 145(3) . . ?
C28 C27 Ag5 135(3) . . ?
Ag6 C27 Ag5 79.9(17) . . ?
C28 C27 Ag4 78(2) . . ?
Ag6 C27 Ag4 93.9(18) . . ?
Ag5 C27 Ag4 98(2) . . ?
C27 C28 C29 167(3) . . ?
C27 C28 Ag4 69(2) . . ?
C29 C28 Ag4 124.0(19) . . ?
C31 C29 C32 108(3) . . ?
C31 C29 C28 107(3) . . ?
C32 C29 C28 109(2) . . ?
C31 C29 C30 111(2) . . ?
C32 C29 C30 114(3) . . ?
C28 C29 C30 108(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C34 94(2) . 6_565 ?
C34 C33 Ag5A 81.6(10) . 6_565 ?
C34 C33 Ag5A 163.6(12) 6_565 6_565 ?
Ag5A C33 Ag5A 97.8(6) 6_565 . ?
C34 C33 Ag3 75.1(10) . . ?
C34 C33 Ag3 75.1(10) 6_565 . ?
Ag5A C33 Ag3 88.5(4) 6_565 . ?
Ag5A C33 Ag3 88.5(4) . . ?
C34 C33 Ag5 93.3(11) . 6_565 ?
C34 C33 Ag5 159.9(12) 6_565 6_565 ?
Ag3 C33 Ag5 89.1(4) . 6_565 ?
C34 C33 Ag5 159.9(12) . . ?
C34 C33 Ag5 93.3(11) 6_565 . ?
Ag3 C33 Ag5 89.1(4) . . ?
Ag5 C33 Ag5 73.8(5) 6_565 . ?
C34 C33 Ag6A 67.9(9) . 5_666 ?
C34 C33 Ag6A 115.6(12) 6_565 5_666 ?
Ag3 C33 Ag6A 141.9(3) . 5_666 ?
Ag5 C33 Ag6A 84.6(3) 6_565 5_666 ?
Ag5 C33 Ag6A 124.5(6) . 5_666 ?
C34 C33 Ag6A 115.6(12) . 2_656 ?
C34 C33 Ag6A 67.9(9) 6_565 2_656 ?
Ag3 C33 Ag6A 141.9(3) . 2_656 ?
Ag5 C33 Ag6A 124.5(6) 6_565 2_656 ?
Ag5 C33 Ag6A 84.6(3) . 2_656 ?
C33 C34 C35 170.5(19) . . ?
C33 C34 C34 42.8(11) . 6_565 ?
C35 C34 C34 132.1(13) . 6_565 ?
C33 C34 Ag3 72.0(10) . . ?
C35 C34 Ag3 114.5(12) . . ?
C34 C34 Ag3 65.7(5) 6_565 . ?
C33 C34 Ag5 57.9(9) . 6_565 ?
C35 C34 Ag5 128.8(16) . 6_565 ?
C34 C34 Ag5 98.9(5) 6_565 6_565 ?
Ag3 C34 Ag5 79.1(6) . 6_565 ?
C34 C35 C37 108.0(19) . . ?
C34 C35 C36 108.1(17) . . ?
C37 C35 C36 111.3(16) . . ?
C34 C35 C38 108.3(18) . . ?
C37 C35 C38 112(2) . . ?
C36 C35 C38 109(2) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C39 O3 Ag6A 114.5(17) . . ?
O4 C39 O3 128(2) . . ?
O4 C39 C40 119(3) . . ?
O3 C39 C40 113(2) . . ?
F1 C40 F3 106(3) . . ?
F1 C40 F2 119(3) . . ?
F3 C40 F2 103(3) . . ?
F1 C40 C39 115(3) . . ?
F3 C40 C39 108(3) . . ?
F2 C40 C39 105(3) . . ?
C28A C27A Ag5A 163(2) . . ?
C28A C27A Ag4 81.0(18) . . ?
Ag5A C27A Ag4 96.4(11) . . ?
C28A C27A Ag6A 103(2) . . ?
Ag5A C27A Ag6A 92.7(8) . . ?
Ag4 C27A Ag6A 121.6(11) . . ?
C27A C28A C29A 178(3) . . ?
C27A C28A Ag4 69.2(18) . . ?
C29A C28A Ag4 113.0(19) . . ?
C28A C29A C31A 113(3) . . ?
C28A C29A C30A 111(3) . . ?
C31A C29A C30A 103(3) . . ?
C28A C29A C32A 112(3) . . ?
C31A C29A C32A 111(3) . . ?
C30A C29A C32A 106(3) . . ?
C29A C30A H30D 109.5 . . ?
C29A C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
C29A C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C29A C31A H31D 109.5 . . ?
C29A C31A H31E 109.5 . . ?
H31D C31A H31E 109.5 . . ?
C29A C31A H31F 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C29A C32A H32D 109.5 . . ?
C29A C32A H32E 109.5 . . ?
H32D C32A H32E 109.5 . . ?
C29A C32A H32F 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C33 Ag5A C27A 169.0(7) . . ?
C33 Ag5A O4 95.9(5) . 2_656 ?
C33 Ag5A Ag6A 58.8(3) . 2_656 ?
C33 Ag5A Ag3 48.9(4) . . ?
C27A Ag5A Ag3 124.8(7) . . ?
O4 Ag5A Ag3 84.8(4) 2_656 . ?
Ag6A Ag5A Ag3 100.54(11) 2_656 . ?
C33 Ag5A Ag5A 41.1(3) . 6_565 ?
Ag3 Ag5A Ag5A 59.35(8) . 6_565 ?
C33 Ag5A Ag5A 103.4(4) . 2_656 ?
Ag3 Ag5A Ag5A 148.38(10) . 2_656 ?
C33 Ag5A Ag4 132.3(4) . . ?
C27A Ag5A Ag4 41.9(7) . . ?
O4 Ag5A Ag4 80.4(4) 2_656 . ?
Ag6A Ag5A Ag4 152.88(14) 2_656 . ?
Ag3 Ag5A Ag4 83.49(10) . . ?
Ag5A Ag5A Ag4 116.96(7) 6_565 . ?
Ag5A Ag5A Ag4 120.65(12) 2_656 . ?
O3 Ag6A C21 112.0(7) . . ?
O3 Ag6A C27A 113.1(10) . . ?
C21 Ag6A C27A 115.9(6) . . ?
C21 Ag6A C33 106.6(3) . 5_666 ?
C21 Ag6A Ag6A 53.0(2) . 6_565 ?
C33 Ag6A Ag6A 56.63(16) 5_666 6_565 ?
C21 Ag6A Ag5A 145.6(2) . 2_656 ?
C33 Ag6A Ag5A 43.4(3) 5_666 2_656 ?
C10A C7A C9A 112(3) . . ?
C10A C7A C4 116(3) . . ?
C9A C7A C4 113(3) . . ?
C10A C7A C8A 106(3) . . ?
C9A C7A C8A 103(3) . . ?
C4 C7A C8A 106(3) . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7A C9A H9AA 109.5 . . ?
C7A C9A H9AB 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
C7A C9A H9AC 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C7A C10A H10D 109.5 . . ?
C7A C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
C7A C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C18A C17A C20A 102(2) . . ?
C18A C17A C14 118(2) . . ?
C20A C17A C14 114.1(19) . . ?
C18A C17A C19A 124(2) . . ?
C20A C17A C19A 102(2) . . ?
C14 C17A C19A 96.5(19) . . ?
C17A C18A H18D 109.5 . . ?
C17A C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C17A C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17A C19A H19D 109.5 . . ?
C17A C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C17A C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C17A C20A H20D 109.5 . . ?
C17A C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C17A C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C41 O5 C41A 44.6(16) . . ?
C41 O5 Ag2 166(2) . . ?
C41A O5 Ag2 145.1(15) . . ?
C41 O5 H5A 108.5 . . ?
C41A O5 H5A 142.8 . . ?
Ag2 O5 H5A 58.1 . . ?
C41 O5 H5A 108.5(19) . 6_565 ?
C41A O5 H5A 133.0(16) . 6_565 ?
Ag2 O5 H5A 58.1(7) . 6_565 ?
H5A O5 H5A 14.9 . 6_565 ?
O5A C41 C41A 77(2) . . ?
O5A C41 O5 6(2) . . ?
C41A C41 O5 82(2) . . ?
O5A C41 H41A 107.5 . . ?
C41A C41 H41A 47.3 . . ?
O5 C41 H41A 109.5 . . ?
O5A C41 H41B 115.7 . . ?
C41A C41 H41B 156.7 . . ?
O5 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O5A C41 H41C 105.0 . . ?
C41A C41 H41C 84.4 . . ?
O5 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C41 O5A C41A 58(2) . . ?
C41 O5A Ag2 163(3) . . ?
C41A O5A Ag2 138(2) . . ?
C41 O5A H5AA 167.3 . . ?
C41A O5A H5AA 109.1 . . ?
Ag2 O5A H5AA 29.1 . . ?
C41 O5A H5A 127(4) . 6_565 ?
C41A O5A H5A 152(5) . 6_565 ?
Ag2 O5A H5A 38.5(19) . 6_565 ?
H5AA O5A H5A 63.5 . 6_565 ?
C41 C41A O5A 45.3(13) . . ?
C41 C41A O5 53.5(13) . . ?
O5A C41A O5 8.7(16) . . ?
C41 C41A H41D 64.3 . . ?
O5A C41A H41D 109.5 . . ?
O5 C41A H41D 117.4 . . ?
C41 C41A H41E 122.3 . . ?
O5A C41A H41E 109.5 . . ?
O5 C41A H41E 108.3 . . ?
H41D C41A H41E 109.5 . . ?
C41 C41A H41F 127.2 . . ?
O5A C41A H41F 109.5 . . ?
O5 C41A H41F 102.4 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C41 C41A H41B 39.2(14) . 6_565 ?
O5A C41A H41B 65.5(18) . 6_565 ?
O5 C41A H41B 73.6(17) . 6_565 ?
H41D C41A H41B 62.1 . 6_565 ?
H41E C41A H41B 85.1 . 6_565 ?
H41F C41A H41B 165.3 . 6_565 ?
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 C21 2.224(12) . ?
Ag1 O1 2.447(5) 6_565 ?
Ag1 O1 2.447(5) . ?
Ag1 S1 2.501(3) . ?
Ag1 C22 2.508(18) . ?
Ag1 C22 2.508(18) 6_565 ?
Ag1 Ag6 3.1187(17) 6_565 ?
Ag1 Ag6 3.1187(17) . ?
Ag1 Ag2 3.2534(14) . ?
Ag2 O1 2.367(6) 6_565 ?
Ag2 O1 2.367(6) . ?
Ag2 O2 2.415(6) 6_565 ?
Ag2 O2 2.415(6) . ?
Ag2 O5 2.574(18) . ?
Ag2 O5A 2.979(19) . ?
Ag2 Ag3 3.2266(15) . ?
Ag2 Ag4 3.2784(9) . ?
Ag2 Ag4 3.2785(9) 6_565 ?
Ag2 H5A 2.2460 . ?
Ag2 H5A 2.246(17) 6_565 ?
Ag3 C33 2.294(12) . ?
Ag3 C34 2.330(18) 6_565 ?
Ag3 C34 2.330(18) . ?
Ag3 O2 2.397(6) . ?
Ag3 O2 2.397(6) 6_565 ?
Ag3 S3 2.506(3) . ?
Ag3 Ag5A 3.043(4) 6_565 ?
Ag3 Ag5A 3.043(4) . ?
Ag3 Ag5 3.219(4) 6_565 ?
Ag3 Ag5 3.219(4) . ?
Ag4 C27A 2.24(3) . ?
Ag4 C27 2.33(4) . ?
Ag4 C28A 2.36(3) . ?
Ag4 O2 2.400(6) . ?
Ag4 C28 2.45(3) . ?
Ag4 O1 2.454(6) 6_565 ?
Ag4 S2 2.514(2) . ?
Ag4 Ag6 3.1013(16) . ?
Ag4 Ag5 3.222(5) . ?
Ag4 Ag5A 3.323(4) . ?
Ag5 C27 1.91(5) . ?
Ag5 C33 2.297(12) . ?
Ag5 Ag6 2.441(3) . ?
Ag5 C34 2.71(2) 6_565 ?
Ag5 Ag5 2.758(10) 6_565 ?
Ag5 Ag5 2.938(9) 2_656 ?
Ag6 C27 1.89(4) . ?
Ag6 C21 2.048(12) . ?
Ag6 Ag6 2.286(3) 6_565 ?
S1 C2 1.789(9) 6_565 ?
S1 C2 1.789(9) . ?
S2 C6 1.778(8) 6_565 ?
S2 C12 1.805(9) . ?
S3 C16 1.799(9) 6_565 ?
S3 C16 1.799(9) . ?
O1 C1 1.306(9) . ?
O2 C11 1.316(9) . ?
C1 C2 1.429(11) . ?
C1 C6 1.452(11) . ?
C2 C3 1.385(11) . ?
C3 C4 1.397(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.414(12) . ?
C4 C7A 1.53(4) . ?
C4 C7 1.57(4) . ?
C5 C6 1.379(11) . ?
C5 H5 0.9500 . ?
C7 C10 1.45(4) . ?
C7 C8 1.49(4) . ?
C7 C9 1.59(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C16 1.407(12) . ?
C11 C12 1.414(12) . ?
C12 C13 1.391(12) . ?
C13 C14 1.423(13) . ?
C13 H13 0.9500 . ?
C14 C15 1.388(13) . ?
C14 C17 1.53(2) . ?
C14 C17A 1.55(3) . ?
C15 C16 1.405(12) . ?
C15 H15 0.9500 . ?
C17 C18 1.47(3) . ?
C17 C20 1.51(3) . ?
C17 C19 1.59(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.24(2) . ?
C21 C22 1.24(2) 6_565 ?
C21 Ag6A 2.345(11) 6_565 ?
C21 Ag6A 2.345(11) . ?
C22 C22 0.93(4) 6_565 ?
C22 C23 1.56(3) . ?
C23 C25 1.48(3) . ?
C23 C26 1.50(3) . ?
C23 C24 1.52(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.38(5) . ?
C28 C29 1.51(4) . ?
C29 C31 1.46(5) . ?
C29 C32 1.49(4) . ?
C29 C30 1.52(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.31(2) . ?
C33 C34 1.31(2) 6_565 ?
C33 Ag5A 2.059(10) 6_565 ?
C33 Ag5A 2.059(10) . ?
C33 Ag6A 2.566(11) 5_666 ?
C33 Ag6A 2.566(11) 2_656 ?
C34 C35 1.51(3) . ?
C34 C34 1.92(4) 6_565 ?
C35 C37 1.53(3) . ?
C35 C36 1.56(3) . ?
C35 C38 1.56(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
O3 C39 1.26(3) . ?
O3 Ag6A 2.33(2) . ?
O4 C39 1.21(3) . ?
O4 Ag5A 2.361(17) 2_656 ?
C39 C40 1.54(4) . ?
C40 F1 1.28(3) . ?
C40 F3 1.34(4) . ?
C40 F2 1.36(4) . ?
C27A C28A 1.19(4) . ?
C27A Ag5A 2.22(3) . ?
C27A Ag6A 2.52(2) . ?
C28A C29A 1.52(4) . ?
C29A C31A 1.55(5) . ?
C29A C30A 1.60(4) . ?
C29A C32A 1.60(5) . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
Ag5A Ag6A 2.932(4) 2_656 ?
Ag5A Ag5A 3.103(9) 6_565 ?
Ag5A Ag5A 3.209(8) 2_656 ?
Ag6A Ag6A 2.823(4) 6_565 ?
C7A C10A 1.42(4) . ?
C7A C9A 1.51(5) . ?
C7A C8A 1.57(5) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C17A C18A 1.43(4) . ?
C17A C20A 1.50(3) . ?
C17A C19A 1.59(4) . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
O5 C41 1.4799(11) . ?
O5 C41A 1.82(4) . ?
O5 H5A 0.8400 . ?
O5 H5A 0.8400 6_565 ?
C41 O5A 1.08(3) . ?
C41 C41A 1.29(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
O5A C41A 1.4800(11) . ?
O5A H5AA 0.8400 . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
