#------------------------------------------------------------------------------
#$Date: 2023-09-01 02:05:04 +0300 (Fri, 01 Sep 2023) $
#$Revision: 285942 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/38/7713850.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_7713850
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            'C134 H180 Ag18 F6 Na4 O25 S8 Sb'
_chemical_formula_weight         4716.62
_space_group_crystal_system      orthorhombic
_space_group_IT_number           71
_space_group_name_Hall           '-I 2 2'
_space_group_name_H-M_alt        'I m m m'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.2729(8)
_cell_length_b                   15.4945(8)
_cell_length_c                   39.339(2)
_cell_measurement_reflns_used    9884
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.9986
_cell_measurement_theta_min      2.4328
_cell_volume                     9309.4(8)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0331
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            15445
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.020
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_min         2.140
_exptl_absorpt_coefficient_mu    2.144
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_description       bulk
_exptl_crystal_F_000             4614
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.240
_refine_diff_density_max         2.221
_refine_diff_density_min         -1.660
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4495
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0687
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0709P)²+270.6288P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1757
_refine_ls_wR_factor_ref         0.1849
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3536
_reflns_number_total             4495
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02285d2.cif
_cod_data_source_block           Ag9
_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_database_code               7713850
_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   0.616
_shelx_estimated_absorpt_t_max   0.627
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'-x, y, z'
'x, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'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 0.14113(6) 0.14064(5) 0.14176(2) 0.0375(3) Uani 1 1 d . . . A 1
Ag2 Ag 0.000000 0.000000 0.16992(5) 0.0452(5) Uani 1 4 d S T P A 1
Ag3 Ag 0.15014(10) 0.000000 0.08282(3) 0.0529(4) Uani 1 2 d S T P A 1
Ag4 Ag 0.000000 0.10748(8) 0.08241(3) 0.0535(4) Uani 1 2 d S T P A 1
S1 S 0.18305(14) 0.18094(13) 0.20066(5) 0.0241(5) Uani 1 1 d . . . A 1
C1 C 0.1913(8) 0.000000 0.1997(3) 0.026(3) Uani 1 2 d S T P A 1
C2 C 0.2109(5) 0.0768(5) 0.2175(2) 0.0218(18) Uani 1 1 d . . . A 1
C3 C 0.2506(6) 0.0757(5) 0.2486(2) 0.0267(19) Uani 1 1 d . . . A 1
H3 H 0.263611 0.129572 0.259037 0.032 Uiso 1 1 calc R U . A 1
C4 C 0.2736(8) 0.000000 0.2663(3) 0.025(3) Uani 1 2 d S T P A 1
C5 C 0.3161(10) 0.000000 0.2998(4) 0.039(3) Uani 1 2 d S T P A 1
C6 C 0.2420(15) 0.000000 0.3283(4) 0.080(7) Uani 1 2 d S T P A 1
H6A H 0.269393 0.000000 0.350845 0.121 Uiso 1 2 calc R U P A 1
H6B H 0.205535 0.051642 0.325815 0.121 Uiso 0.5 1 calc R U P A 1
H6C H 0.205535 -0.051642 0.325815 0.121 Uiso 0.5 1 calc R U P A 1
C7 C 0.3733(11) 0.0794(9) 0.3057(4) 0.081(5) Uani 1 1 d . . . A 1
H7A H 0.399963 0.076232 0.328313 0.121 Uiso 1 1 calc R U . A 1
H7B H 0.419521 0.081442 0.288400 0.121 Uiso 1 1 calc R U . A 1
H7C H 0.337310 0.131612 0.304076 0.121 Uiso 1 1 calc R U . A 1
C8 C 0.000000 0.1840(7) 0.2007(3) 0.020(2) Uani 1 2 d S T P A 1
C9 C 0.0780(5) 0.2010(5) 0.2193(2) 0.0208(18) Uani 1 1 d . . . A 1
C10 C 0.0780(6) 0.2339(5) 0.2521(2) 0.0227(18) Uani 1 1 d . . . A 1
H10 H 0.132403 0.244187 0.263072 0.027 Uiso 1 1 calc R U . A 1
C11 C 0.000000 0.2526(8) 0.2694(3) 0.018(2) Uani 1 2 d S T P A 1
C12 C 0.000000 0.2904(17) 0.3054(5) 0.076(3) Uani 1 2 d S TU P A 1
C13 C 0.0801(9) 0.2674(11) 0.3248(3) 0.076(3) Uani 1 1 d . U . A 1
H13A H 0.132081 0.283058 0.311573 0.114 Uiso 1 1 calc R U . A 1
H13B H 0.080580 0.298806 0.346454 0.114 Uiso 1 1 calc R U . A 1
H13C H 0.080584 0.205164 0.329291 0.114 Uiso 1 1 calc R U . A 1
C14 C 0.000000 0.3870(16) 0.3016(5) 0.076(3) Uani 1 2 d S TU P A 1
H14A H 0.052028 0.405026 0.288902 0.115 Uiso 0.5 1 calc R U P A 1
H14B H -0.052747 0.405147 0.289383 0.115 Uiso 0.5 1 calc R U P A 1
H14C H 0.000719 0.413848 0.324201 0.115 Uiso 1 2 calc R U P A 1
C15 C 0.1388(9) 0.1369(7) 0.0848(2) 0.048(3) Uani 1 1 d . . . A 1
C16 C 0.1665(8) 0.2090(7) 0.0854(2) 0.040(2) Uani 1 1 d . . . A 1
C17 C 0.2007(15) 0.2965(11) 0.0818(4) 0.106(4) Uani 1 1 d . U . A 1
C18 C 0.2773(11) 0.3096(11) 0.1058(4) 0.092(5) Uani 1 1 d . . . A 1
H18A H 0.299959 0.368410 0.103226 0.139 Uiso 1 1 calc R U . A 1
H18B H 0.257921 0.300698 0.129251 0.139 Uiso 1 1 calc R U . A 1
H18C H 0.323630 0.268073 0.100285 0.139 Uiso 1 1 calc R U . A 1
C19 C 0.1277(15) 0.3599(11) 0.0929(4) 0.106(4) Uani 1 1 d . U . A 1
H19A H 0.148888 0.419309 0.090774 0.159 Uiso 1 1 calc R U . A 1
H19B H 0.076179 0.351865 0.078429 0.159 Uiso 1 1 calc R U . A 1
H19C H 0.111806 0.348519 0.116663 0.159 Uiso 1 1 calc R U . A 1
C20 C 0.2190(14) 0.3153(10) 0.0453(4) 0.106(4) Uani 1 1 d . U . A 1
H20A H 0.241902 0.374091 0.043144 0.159 Uiso 1 1 calc R U . A 1
H20B H 0.262382 0.274116 0.036731 0.159 Uiso 1 1 calc R U . A 1
H20C H 0.164796 0.309922 0.032190 0.159 Uiso 1 1 calc R U . A 1
O1 O 0.1533(6) 0.000000 0.1693(2) 0.031(2) Uani 1 2 d S T P A 1
O2 O 0.000000 0.1545(6) 0.1699(2) 0.030(2) Uani 1 2 d S T P A 1
O4 O 0.000000 0.000000 0.2405(8) 0.132(9) Uani 1 4 d S TU P B 1
H4 H 0.049407 0.015514 0.233337 0.199 Uiso 0.25 1 d R U P B 1
C22 C 0.000000 0.000000 0.2762(11) 0.124(12) Uani 1 4 d S TU P B 1
H22A H -0.033497 -0.049656 0.283740 0.187 Uiso 0.25 1 d R U P B 1
H22B H -0.026879 0.053422 0.283741 0.187 Uiso 0.25 1 d R U P B 1
H22C H 0.060375 0.000000 0.283741 0.187 Uiso 0.5 2 d R U P B 1
Sb1 Sb 0.000000 0.500000 0.000000 0.0534(6) Uani 1 8 d S T P C 1
F1 F 0.1226(13) 0.500000 0.000000 0.118(8) Uani 1 4 d S T P C 1
F2 F 0.000000 0.500000 0.0476(4) 0.129(9) Uani 1 4 d S T P C 1
F3 F 0.000000 0.3785(10) 0.000000 0.103(7) Uani 1 4 d S T P C 1
Na1 Na 0.500000 0.1768(7) 0.0432(3) 0.099(3) Uani 1 2 d S TU P D 1
O5 O 0.429(4) 0.141(4) 0.0781(15) 0.125(12) Uani 0.25 1 d . U P D 1
O6 O 0.447(6) 0.248(6) 0.010(3) 0.14(4) Uani 0.125 1 d . U P D 1
O7 O 0.500000 0.298(6) 0.072(2) 0.14(3) Uani 0.25 2 d S TU P D 1
O1W O 0.000000 0.191(2) 0.000000 0.076(8) Uani 0.50(3) 4 d S TU P E 1
O1W' O 0.000000 0.107(2) 0.000000 0.076(8) Uani 0.50(3) 4 d S TU P E 2
O2W O 0.500000 0.500000 0.0769(15) 0.157(18) Uani 0.63(4) 4 d S TU P F 1
O2W' O 0.500000 0.500000 0.114(2) 0.158(18) Uani 0.37(4) 4 d S TU P F 2
O3W O 0.129(3) 0.000000 0.000000 0.110(12) Uani 0.58(3) 4 d S TU P G 1
O3W' O 0.242(4) 0.000000 0.000000 0.111(12) Uani 0.42(3) 4 d S TU P G 2
O4W O 0.349(6) 0.500000 0.000000 0.22(4) Uani 0.5 4 d S T P . .
C21 C 0.351(4) 0.000000 0.1219(10) 0.085(14) Uani 0.5 2 d DS TU P A 1
H21A H 0.414888 0.000000 0.118806 0.128 Uiso 0.5 2 calc R U P A 1
H21B H 0.333780 0.051642 0.134605 0.128 Uiso 0.25 1 calc R U P A 1
H21C H 0.333780 -0.051642 0.134605 0.128 Uiso 0.25 1 calc R U P A 1
O3 O 0.307(2) 0.000000 0.0878(10) 0.075(9) Uani 0.5 2 d DS TU P A 1
C21' C 0.346(8) 0.040(7) 0.1323(16) 0.13(2) Uani 0.25 1 d D U P A -1
H21D H 0.372903 0.094054 0.139810 0.194 Uiso 0.25 1 calc R U P A -1
H21E H 0.382135 -0.008827 0.139992 0.194 Uiso 0.25 1 calc R U P A -1
H21F H 0.287267 0.034767 0.141876 0.194 Uiso 0.25 1 calc R U P A -1
O3' O 0.341(4) 0.039(5) 0.0942(16) 0.125(17) Uani 0.25 1 d D 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'
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'
Sb Sb -0.5866 1.5461 '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'
Na Na 0.0362 0.0249 '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
C15 Ag1 O2 116.3(4) . . ?
C15 Ag1 O1 115.0(3) . . ?
O2 Ag1 O1 86.8(3) . . ?
C15 Ag1 S1 160.6(3) . . ?
O2 Ag1 S1 77.37(18) . . ?
O1 Ag1 S1 77.89(18) . . ?
C15 Ag1 C16 28.7(4) . . ?
O2 Ag1 C16 120.4(3) . . ?
O1 Ag1 C16 139.9(3) . . ?
S1 Ag1 C16 133.1(3) . . ?
C15 Ag1 Ag3 41.9(3) . . ?
O2 Ag1 Ag3 115.49(18) . . ?
O1 Ag1 Ag3 73.11(17) . . ?
S1 Ag1 Ag3 147.15(6) . . ?
C16 Ag1 Ag3 68.7(3) . . ?
C15 Ag1 Ag4 42.3(3) . . ?
O2 Ag1 Ag4 75.59(17) . . ?
O1 Ag1 Ag4 103.4(2) . . ?
S1 Ag1 Ag4 152.80(6) . . ?
C16 Ag1 Ag4 61.7(3) . . ?
Ag3 Ag1 Ag4 52.53(4) . . ?
C15 Ag1 Ag2 108.2(3) . . ?
O2 Ag1 Ag2 47.0(2) . . ?
O1 Ag1 Ag2 45.8(2) . . ?
S1 Ag1 Ag2 91.23(6) . . ?
C16 Ag1 Ag2 133.7(3) . . ?
Ag3 Ag1 Ag2 79.55(4) . . ?
Ag4 Ag1 Ag2 72.36(4) . . ?
O1 Ag2 O1 178.9(4) 2 . ?
O1 Ag2 O2 90.000(3) 2 2 ?
O1 Ag2 O2 90.000(2) . 2 ?
O1 Ag2 O2 90.000(2) 2 . ?
O1 Ag2 O2 90.000(2) . . ?
O2 Ag2 O2 180.0(4) 2 . ?
O1 Ag2 Ag1 131.14(10) 2 . ?
O1 Ag2 Ag1 48.34(9) . . ?
O2 Ag2 Ag1 131.96(10) 2 . ?
O2 Ag2 Ag1 48.04(9) . . ?
O1 Ag2 Ag1 48.34(9) 2 2 ?
O1 Ag2 Ag1 131.14(10) . 2 ?
O2 Ag2 Ag1 48.04(9) 2 2 ?
O2 Ag2 Ag1 131.96(10) . 2 ?
Ag1 Ag2 Ag1 140.25(7) . 2 ?
O1 Ag2 Ag1 131.14(10) 2 12 ?
O1 Ag2 Ag1 48.34(9) . 12 ?
O2 Ag2 Ag1 48.04(9) 2 12 ?
O2 Ag2 Ag1 131.96(10) . 12 ?
Ag1 Ag2 Ag1 83.92(3) . 12 ?
Ag1 Ag2 Ag1 82.81(4) 2 12 ?
O1 Ag2 Ag1 48.34(9) 2 11 ?
O1 Ag2 Ag1 131.14(10) . 11 ?
O2 Ag2 Ag1 131.96(10) 2 11 ?
O2 Ag2 Ag1 48.04(9) . 11 ?
Ag1 Ag2 Ag1 82.81(4) . 11 ?
Ag1 Ag2 Ag1 83.92(3) 2 11 ?
Ag1 Ag2 Ag1 140.25(7) 12 11 ?
C15 Ag3 C15 169.8(7) . 12 ?
C15 Ag3 O3 94.5(4) . . ?
C15 Ag3 O3 94.5(4) 12 . ?
C15 Ag3 Ag4 49.4(4) . . ?
C15 Ag3 Ag4 121.3(4) 12 . ?
O3 Ag3 Ag4 143.79(11) . . ?
C15 Ag3 Ag4 121.3(4) . 2 ?
C15 Ag3 Ag4 49.4(4) 12 2 ?
O3 Ag3 Ag4 143.79(11) . 2 ?
Ag4 Ag3 Ag4 71.98(6) . 2 ?
C15 Ag3 Ag1 130.7(3) . 12 ?
C15 Ag3 Ag1 44.7(3) 12 12 ?
O3 Ag3 Ag1 89.1(7) . 12 ?
Ag4 Ag3 Ag1 111.79(5) . 12 ?
Ag4 Ag3 Ag1 64.35(3) 2 12 ?
C15 Ag3 Ag1 44.7(3) . . ?
C15 Ag3 Ag1 130.7(3) 12 . ?
O3 Ag3 Ag1 89.1(7) . . ?
Ag4 Ag3 Ag1 64.35(3) . . ?
Ag4 Ag3 Ag1 111.79(5) 2 . ?
Ag1 Ag3 Ag1 86.35(4) 12 . ?
C15 Ag4 C15 155.3(6) . 11 ?
C15 Ag4 Ag3 156.0(3) . 2 ?
C15 Ag4 Ag3 48.1(3) 11 2 ?
C15 Ag4 Ag3 48.1(3) . . ?
C15 Ag4 Ag3 156.0(3) 11 . ?
Ag3 Ag4 Ag3 108.02(6) 2 . ?
C15 Ag4 Ag1 126.1(3) . 11 ?
C15 Ag4 Ag1 44.1(3) 11 11 ?
Ag3 Ag4 Ag1 63.12(3) 2 11 ?
Ag3 Ag4 Ag1 129.16(5) . 11 ?
C15 Ag4 Ag1 44.1(3) . . ?
C15 Ag4 Ag1 126.1(3) 11 . ?
Ag3 Ag4 Ag1 129.16(5) 2 . ?
Ag3 Ag4 Ag1 63.12(3) . . ?
Ag1 Ag4 Ag1 84.08(4) 11 . ?
C15 Ag4 Ag4 102.1(3) . 2 ?
C15 Ag4 Ag4 102.1(3) 11 2 ?
Ag3 Ag4 Ag4 54.01(3) 2 2 ?
Ag3 Ag4 Ag4 54.01(3) . 2 ?
Ag1 Ag4 Ag4 99.18(3) 11 2 ?
Ag1 Ag4 Ag4 99.18(3) . 2 ?
C9 S1 C2 102.5(4) . . ?
C9 S1 Ag1 101.3(3) . . ?
C2 S1 Ag1 100.4(3) . . ?
O1 C1 C2 122.6(6) . 12 ?
O1 C1 C2 122.6(6) . . ?
C2 C1 C2 114.7(11) 12 . ?
C3 C2 C1 121.9(8) . . ?
C3 C2 S1 116.6(6) . . ?
C1 C2 S1 121.5(7) . . ?
C2 C3 C4 124.2(8) . . ?
C2 C3 H3 117.9 . . ?
C4 C3 H3 117.9 . . ?
C3 C4 C3 112.9(11) . 12 ?
C3 C4 C5 123.6(6) . . ?
C3 C4 C5 123.6(6) 12 . ?
C4 C5 C7 112.8(9) . 12 ?
C4 C5 C7 112.8(9) . . ?
C7 C5 C7 107.4(15) 12 . ?
C4 C5 C6 108.6(12) . . ?
C7 C5 C6 107.5(11) 12 . ?
C7 C5 C6 107.5(11) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O2 C8 C9 123.2(5) . 11 ?
O2 C8 C9 123.2(5) . . ?
C9 C8 C9 113.5(10) 11 . ?
C10 C9 C8 123.3(8) . . ?
C10 C9 S1 116.4(7) . . ?
C8 C9 S1 120.3(6) . . ?
C9 C10 C11 121.8(8) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C10 C11 C10 116.3(10) . 11 ?
C10 C11 C12 121.9(5) . . ?
C10 C11 C12 121.9(5) 11 . ?
C13 C12 C13 110.8(18) 11 . ?
C13 C12 C14 106.8(13) 11 . ?
C13 C12 C14 106.8(13) . . ?
C13 C12 C11 112.6(11) 11 . ?
C13 C12 C11 112.6(11) . . ?
C14 C12 C11 106.8(16) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 Ag3 154.6(11) . . ?
C16 C15 Ag4 122.9(10) . . ?
Ag3 C15 Ag4 82.5(4) . . ?
C16 C15 Ag1 87.0(7) . . ?
Ag3 C15 Ag1 93.5(4) . . ?
Ag4 C15 Ag1 93.6(4) . . ?
C15 C16 C17 173.1(12) . . ?
C15 C16 Ag1 64.3(6) . . ?
C17 C16 Ag1 122.6(9) . . ?
C16 C17 C20 110.0(13) . . ?
C16 C17 C18 109.8(14) . . ?
C20 C17 C18 115.3(18) . . ?
C16 C17 C19 107.7(16) . . ?
C20 C17 C19 106.5(16) . . ?
C18 C17 C19 107.2(15) . . ?
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 . . ?
C1 O1 Ag2 115.3(7) . . ?
C1 O1 Ag1 115.7(2) . 12 ?
Ag2 O1 Ag1 85.9(2) . 12 ?
C1 O1 Ag1 115.7(2) . . ?
Ag2 O1 Ag1 85.9(2) . . ?
Ag1 O1 Ag1 126.4(3) 12 . ?
C8 O2 Ag2 110.6(7) . . ?
C8 O2 Ag1 117.21(18) . . ?
Ag2 O2 Ag1 84.9(2) . . ?
C8 O2 Ag1 117.21(18) . 11 ?
Ag2 O2 Ag1 84.9(2) . 11 ?
Ag1 O2 Ag1 124.7(3) . 11 ?
C22 O4 H4 109.5 . . ?
C22 O4 H4 109.471(4) . 2 ?
H4 O4 H4 141.1 . 2 ?
C22 O4 H4 109.471(2) . 11 ?
H4 O4 H4 127.9 . 11 ?
H4 O4 H4 33.3 2 11 ?
C22 O4 H4 109.471(2) . 12 ?
H4 O4 H4 33.3 . 12 ?
H4 O4 H4 127.9 2 12 ?
H4 O4 H4 141.1 11 12 ?
O4 C22 H22A 107.8 . . ?
O4 C22 H22B 107.8 . . ?
H22A C22 H22B 111.0 . . ?
O4 C22 H22C 107.9 . . ?
H22A C22 H22C 114.0 . . ?
H22B C22 H22C 108.0 . . ?
O4 C22 H22A 107.842(4) . 2 ?
H22A C22 H22A 144.3 . 2 ?
H22B C22 H22A 56.8 . 2 ?
H22C C22 H22A 53.4 . 2 ?
O4 C22 H22A 107.842(1) . 11 ?
H22A C22 H22A 63.6 . 11 ?
H22B C22 H22A 143.6 . 11 ?
H22C C22 H22A 53.4 . 11 ?
H22A C22 H22A 104.9 2 11 ?
O4 C22 H22A 107.842(2) . 12 ?
H22A C22 H22A 104.9 . 12 ?
H22B C22 H22A 6.9 . 12 ?
H22C C22 H22A 114.0 . 12 ?
H22A C22 H22A 63.6 2 12 ?
H22A C22 H22A 144.3 11 12 ?
O4 C22 H22B 107.841(2) . 2 ?
H22A C22 H22B 56.8 . 2 ?
H22B C22 H22B 144.3 . 2 ?
H22C C22 H22B 60.2 . 2 ?
H22A C22 H22B 111.1 2 2 ?
H22A C22 H22B 6.9 11 2 ?
H22A C22 H22B 143.6 12 2 ?
O4 C22 H22B 107.841(4) . 11 ?
H22A C22 H22B 143.6 . 11 ?
H22B C22 H22B 50.0 . 11 ?
H22C C22 H22B 60.2 . 11 ?
H22A C22 H22B 6.9 2 11 ?
H22A C22 H22B 111.1 11 11 ?
H22A C22 H22B 56.8 12 11 ?
H22B C22 H22B 117.0 2 11 ?
O4 C22 H22B 107.841(4) . 12 ?
H22A C22 H22B 6.9 . 12 ?
H22B C22 H22B 117.0 . 12 ?
H22C C22 H22B 108.0 . 12 ?
H22A C22 H22B 143.6 2 12 ?
H22A C22 H22B 56.8 11 12 ?
H22A C22 H22B 111.1 12 12 ?
H22B C22 H22B 50.0 2 12 ?
H22B C22 H22B 144.3 11 12 ?
O4 C22 H22C 107.873(3) . 2 ?
H22A C22 H22C 53.4 . 2 ?
H22B C22 H22C 60.2 . 2 ?
H22C C22 H22C 144.2 . 2 ?
H22A C22 H22C 114.1 2 2 ?
H22A C22 H22C 114.1 11 2 ?
H22A C22 H22C 53.4 12 2 ?
H22B C22 H22C 108.0 2 2 ?
H22B C22 H22C 108.0 11 2 ?
H22B C22 H22C 60.2 12 2 ?
F1 Sb1 F1 180.0 9_565 . ?
F1 Sb1 F2 90.0 9_565 9_565 ?
F1 Sb1 F2 90.0 . 9_565 ?
F1 Sb1 F2 90.0 9_565 . ?
F1 Sb1 F2 90.0 . . ?
F2 Sb1 F2 180.0 9_565 . ?
F1 Sb1 F3 90.000(1) 9_565 9_565 ?
F1 Sb1 F3 90.000(1) . 9_565 ?
F2 Sb1 F3 90.0 9_565 9_565 ?
F2 Sb1 F3 90.0 . 9_565 ?
F1 Sb1 F3 90.000(1) 9_565 . ?
F1 Sb1 F3 90.000(1) . . ?
F2 Sb1 F3 90.0 9_565 . ?
F2 Sb1 F3 90.0 . . ?
F3 Sb1 F3 180.0 9_565 . ?
O5 Na1 O5 72(4) 11_655 . ?
O5 Na1 O6 116(4) 11_655 11_655 ?
O5 Na1 O6 161(4) . 11_655 ?
O5 Na1 O6 161(4) 11_655 . ?
O5 Na1 O6 116(4) . . ?
O6 Na1 O6 51(7) 11_655 . ?
O5 Na1 O7 83(3) 11_655 . ?
O5 Na1 O7 83(3) . . ?
O6 Na1 O7 81(4) 11_655 . ?
O6 Na1 O7 81(4) . . ?
O5 Na1 O6 162(3) 11_655 10 ?
O5 Na1 O6 125(3) . 10 ?
O6 Na1 O6 46(5) 11_655 10 ?
O6 Na1 O6 14(3) . 10 ?
O7 Na1 O6 93(3) . 10 ?
O5 Na1 O6 125(3) 11_655 4_655 ?
O5 Na1 O6 162(3) . 4_655 ?
O6 Na1 O6 14(3) 11_655 4_655 ?
O6 Na1 O6 46(5) . 4_655 ?
O7 Na1 O6 93(3) . 4_655 ?
O6 Na1 O6 38(5) 10 4_655 ?
O5 Na1 Na1 138.5(19) 11_655 10 ?
O5 Na1 Na1 138.5(19) . 10 ?
O6 Na1 Na1 47(3) 11_655 10 ?
O6 Na1 Na1 47(3) . 10 ?
O7 Na1 Na1 121(2) . 10 ?
O6 Na1 Na1 33.2(18) 10 10 ?
O6 Na1 Na1 33.2(18) 4_655 10 ?
O6 O6 O6 90.005(14) 10 11_655 ?
O6 O6 O6 64(6) 10 4_655 ?
O6 O6 O6 26(6) 11_655 4_655 ?
O6 O6 Na1 133(3) 10 . ?
O6 O6 Na1 64(3) 11_655 . ?
O6 O6 Na1 85(6) 4_655 . ?
O6 O6 Na1 33.2(18) 10 10 ?
O6 O6 Na1 71(2) 11_655 10 ?
O6 O6 Na1 49(4) 4_655 10 ?
Na1 O6 Na1 100(3) . 10 ?
C21' C21 O3' 94(7) . . ?
C21' C21 O3 116(9) . . ?
O3' C21 O3 34(3) . . ?
C21' C21 H21A 99.8 . . ?
O3' C21 H21A 91.0 . . ?
O3 C21 H21A 109.5 . . ?
C21' C21 H21B 10.0 . . ?
O3' C21 H21B 90.9 . . ?
O3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C21' C21 H21C 111.8 . . ?
O3' C21 H21C 143.1 . . ?
O3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O3' O3 C21 57(6) . . ?
O3' O3 Ag3 130(6) . . ?
C21 O3 Ag3 121(3) . . ?
C21 C21' O3' 57(6) . . ?
C21 C21' H21D 146.7 . . ?
O3' C21' H21D 109.5 . . ?
C21 C21' H21E 58.3 . . ?
O3' C21' H21E 109.5 . . ?
H21D C21' H21E 109.5 . . ?
C21 C21' H21F 103.8 . . ?
O3' C21' H21F 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
C21 C21' H21B 39(6) . 12 ?
O3' C21' H21B 93(6) . 12 ?
H21D C21' H21B 152.2 . 12 ?
H21E C21' H21B 45.1 . 12 ?
H21F C21' H21B 77.0 . 12 ?
C21 C21' H21C 143(10) . 12 ?
O3' C21' H21C 107(10) . 12 ?
H21D C21' H21C 67.7 . 12 ?
H21E C21' H21C 141.5 . 12 ?
H21F C21' H21C 45.6 . 12 ?
H21B C21' H21C 122.5 12 12 ?
O3 O3' C21 90(6) . . ?
O3 O3' C21' 110(9) . . ?
C21 O3' C21' 30(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 C15 2.243(10) . ?
Ag1 O2 2.433(4) . ?
Ag1 O1 2.441(4) . ?
Ag1 S1 2.484(2) . ?
Ag1 C16 2.486(9) . ?
Ag1 Ag3 3.1848(12) . ?
Ag1 Ag4 3.2188(13) . ?
Ag1 Ag2 3.2591(10) . ?
Ag2 O1 2.342(10) 2 ?
Ag2 O1 2.342(10) . ?
Ag2 O2 2.395(9) 2 ?
Ag2 O2 2.395(9) . ?
Ag3 C15 2.129(11) . ?
Ag3 C15 2.129(11) 12 ?
Ag3 O3 2.41(3) . ?
Ag3 Ag4 2.8341(15) . ?
Ag3 Ag4 2.8341(15) 2 ?
Ag4 C15 2.171(13) . ?
Ag4 C15 2.171(13) 11 ?
Ag4 Ag4 3.331(3) 2 ?
S1 C9 1.792(8) . ?
S1 C2 1.796(8) . ?
C1 O1 1.328(16) . ?
C1 C2 1.413(11) 12 ?
C1 C2 1.413(11) . ?
C2 C3 1.366(13) . ?
C3 C4 1.408(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.470(19) . ?
C5 C7 1.527(15) 12 ?
C5 C7 1.528(15) . ?
C5 C6 1.59(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 O2 1.293(14) . ?
C8 C9 1.424(10) 11 ?
C8 C9 1.424(10) . ?
C9 C10 1.384(12) . ?
C10 C11 1.403(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.53(2) . ?
C12 C13 1.486(18) 11 ?
C12 C13 1.487(18) . ?
C12 C14 1.51(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.196(15) . ?
C16 C17 1.460(19) . ?
C17 C20 1.49(2) . ?
C17 C18 1.52(2) . ?
C17 C19 1.55(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 . ?
O4 C22 1.41(5) . ?
O4 H4 0.8400 . ?
O4 H4 0.8400 2 ?
O4 H4 0.8400 11 ?
O4 H4 0.8400 12 ?
C22 H22A 0.9707 . ?
C22 H22B 0.9707 . ?
C22 H22C 0.9689 . ?
C22 H22A 0.9706 2 ?
C22 H22A 0.9706 11 ?
C22 H22A 0.9706 12 ?
C22 H22B 0.9706 2 ?
C22 H22B 0.9706 11 ?
C22 H22B 0.9706 12 ?
C22 H22C 0.9689 2 ?
Sb1 F1 1.87(2) 9_565 ?
Sb1 F1 1.87(2) . ?
Sb1 F2 1.873(18) 9_565 ?
Sb1 F2 1.873(18) . ?
Sb1 F3 1.883(15) 9_565 ?
Sb1 F3 1.883(15) . ?
Na1 O5 1.83(6) 11_655 ?
Na1 O5 1.83(6) . ?
Na1 O6 1.89(8) 11_655 ?
Na1 O6 1.89(8) . ?
Na1 O7 2.19(9) . ?
Na1 O6 2.51(10) 10 ?
Na1 O6 2.51(10) 4_655 ?
Na1 Na1 3.40(2) 10 ?
O6 O6 0.8(2) 10 ?
O6 O6 1.6(2) 11_655 ?
O6 O6 1.8(2) 4_655 ?
C21 C21' 0.74(9) . ?
C21 O3' 1.26(8) . ?
C21 O3 1.501(10) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
O3 O3' 0.83(6) . ?
C21' O3' 1.500(10) . ?
C21' H21D 0.9800 . ?
C21' H21E 0.9800 . ?
C21' H21F 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -179.4(10) . . . . ?
C2 C1 C2 C3 4.0(16) 12 . . . ?
O1 C1 C2 S1 1.5(15) . . . . ?
C2 C1 C2 S1 -175.1(5) 12 . . . ?
C9 S1 C2 C3 -85.8(7) . . . . ?
Ag1 S1 C2 C3 170.1(6) . . . . ?
C9 S1 C2 C1 93.3(9) . . . . ?
Ag1 S1 C2 C1 -10.8(8) . . . . ?
C1 C2 C3 C4 -1.8(15) . . . . ?
S1 C2 C3 C4 177.3(8) . . . . ?
C2 C3 C4 C3 -0.5(17) . . . 12 ?
C2 C3 C4 C5 -179.7(11) . . . . ?
C3 C4 C5 C7 -151.4(12) . . . 12 ?
C3 C4 C5 C7 29.5(18) 12 . . 12 ?
C3 C4 C5 C7 -29.5(18) . . . . ?
C3 C4 C5 C7 151.4(12) 12 . . . ?
C3 C4 C5 C6 89.6(11) . . . . ?
C3 C4 C5 C6 -89.6(11) 12 . . . ?
O2 C8 C9 C10 178.8(9) . . . . ?
C9 C8 C9 C10 -2.3(15) 11 . . . ?
O2 C8 C9 S1 -0.6(14) . . . . ?
C9 C8 C9 S1 178.4(4) 11 . . . ?
C2 S1 C9 C10 82.9(7) . . . . ?
Ag1 S1 C9 C10 -173.7(5) . . . . ?
C2 S1 C9 C8 -97.7(8) . . . . ?
Ag1 S1 C9 C8 5.7(7) . . . . ?
C8 C9 C10 C11 0.4(13) . . . . ?
S1 C9 C10 C11 179.8(7) . . . . ?
C9 C10 C11 C10 1.6(16) . . . 11 ?
C9 C10 C11 C12 -179.1(14) . . . . ?
C10 C11 C12 C13 -152.8(13) . . . 11 ?
C10 C11 C12 C13 27(2) 11 . . 11 ?
C10 C11 C12 C13 -27(2) . . . . ?
C10 C11 C12 C13 152.8(13) 11 . . . ?
C10 C11 C12 C14 90.4(11) . . . . ?
C10 C11 C12 C14 -90.3(11) 11 . . . ?
Ag3 C15 C16 Ag1 -92(2) . . . . ?
Ag4 C15 C16 Ag1 92.4(7) . . . . ?
Ag1 C16 C17 C20 173.0(13) . . . . ?
Ag1 C16 C17 C18 45(2) . . . . ?
Ag1 C16 C17 C19 -71.3(16) . . . . ?
C2 C1 O1 Ag2 88.2(10) 12 . . . ?
C2 C1 O1 Ag2 -88.2(10) . . . . ?
C2 C1 O1 Ag1 -9.8(14) 12 . . 12 ?
C2 C1 O1 Ag1 173.8(8) . . . 12 ?
C2 C1 O1 Ag1 -173.8(8) 12 . . . ?
C2 C1 O1 Ag1 9.8(14) . . . . ?
C9 C8 O2 Ag2 -89.4(10) 11 . . . ?
C9 C8 O2 Ag2 89.4(10) . . . . ?
C9 C8 O2 Ag1 175.6(7) 11 . . . ?
C9 C8 O2 Ag1 -5.6(14) . . . . ?
C9 C8 O2 Ag1 5.6(14) 11 . . 11 ?
C9 C8 O2 Ag1 -175.6(7) . . . 11 ?
O5 Na1 O6 O6 115(10) 11_655 . . 10 ?
O5 Na1 O6 O6 -133(3) . . . 10 ?
O6 Na1 O6 O6 63(4) 11_655 . . 10 ?
O7 Na1 O6 O6 149(4) . . . 10 ?
O6 Na1 O6 O6 46(4) 4_655 . . 10 ?
Na1 Na1 O6 O6 0.00(3) 10 . . 10 ?
O5 Na1 O6 O6 52(10) 11_655 . . 11_655 ?
O5 Na1 O6 O6 163(4) . . . 11_655 ?
O7 Na1 O6 O6 85.9(19) . . . 11_655 ?
O6 Na1 O6 O6 -63(4) 10 . . 11_655 ?
O6 Na1 O6 O6 -17(5) 4_655 . . 11_655 ?
Na1 Na1 O6 O6 -63(4) 10 . . 11_655 ?
O5 Na1 O6 O6 69(12) 11_655 . . 4_655 ?
O5 Na1 O6 O6 -180(3) . . . 4_655 ?
O6 Na1 O6 O6 17(5) 11_655 . . 4_655 ?
O7 Na1 O6 O6 103(4) . . . 4_655 ?
O6 Na1 O6 O6 -46(4) 10 . . 4_655 ?
Na1 Na1 O6 O6 -46(4) 10 . . 4_655 ?
O5 Na1 O6 Na1 115(10) 11_655 . . 10 ?
O5 Na1 O6 Na1 -133(3) . . . 10 ?
O6 Na1 O6 Na1 63(4) 11_655 . . 10 ?
O7 Na1 O6 Na1 149(4) . . . 10 ?
O6 Na1 O6 Na1 0.00(3) 10 . . 10 ?
O6 Na1 O6 Na1 46(4) 4_655 . . 10 ?
C21' C21 O3 O3' 52(14) . . . . ?
C21' C21 O3 Ag3 -68(14) . . . . ?
O3' C21 O3 Ag3 -120(7) . . . . ?
O3 C21 C21' O3' -26(6) . . . . ?
Ag3 O3 O3' C21 105(7) . . . . ?
C21 O3 O3' C21' -22(6) . . . . ?
Ag3 O3 O3' C21' 83(8) . . . . ?
C21' C21 O3' O3 -135(14) . . . . ?
O3 C21 O3' C21' 135(14) . . . . ?
C21 C21' O3' O3 49(14) . . . . ?
