#------------------------------------------------------------------------------
#$Date: 2022-03-05 00:15:21 +0200 (Sat, 05 Mar 2022) $
#$Revision: 273374 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/93/7709366.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_7709366
loop_
_publ_author_name
'Hu, Lei'
'Sheng, Ming-Ming'
'Qin, Shun-Shun'
'Shi, Hua-Tian'
'Strømme, Maria'
'Zhang, Qian-Feng'
'Xu, Chao'
_publ_section_title
;
 Molecular surface modification of silver chalcogenolate clusters.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3241
_journal_page_last               3247
_journal_paper_doi               10.1039/d2dt00016d
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety         'C54 H148 Ag12 F18 N6 O18 S6'
_chemical_formula_sum            'C54 H148 Ag12 F18 N6 O18 S6'
_chemical_formula_weight         2998.58
_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2022-01-23
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-01-24 deposited with the CCDC.	2022-01-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   16.8860(10)
_cell_length_b                   16.8860(10)
_cell_length_c                   28.799(3)
_cell_measurement_reflns_used    5220
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.567
_cell_measurement_theta_min      2.413
_cell_volume                     7111.5(10)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_unetI/netI     0.0129
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            12382
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.994
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_min         2.412
_exptl_absorpt_coefficient_mu    2.643
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6239
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1061 before and 0.0411 after correction.
The Ratio of minimum to maximum transmission is 0.8368.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.101
_exptl_crystal_description       block
_exptl_crystal_F_000             4440
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.929
_refine_diff_density_min         -1.133
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         1555
_refine_ls_number_restraints     469
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0467
_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)+(0.0592P)²+72.3842P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1321
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1341
_reflns_number_total             1555
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00016d2.cif
_cod_data_source_block           r-3m
_cod_depositor_comments
'Adding full bibliography for 7709363--7709369.cif.'
_cod_original_cell_volume        7111.4(12)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               7709366
_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_max   0.620
_shelx_estimated_absorpt_t_min   0.582
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Ag1-O1 \\sim Ag1-O1A
 with sigma of 0.02
 O1-C7 \\sim O1A-C7A
 with sigma of 0.02
 C5-C7 \\sim C5A-C7A
 with sigma of 0.04
 N1-C5 \\sim N1A-C5A
 with sigma of 0.02
 N1-C7 \\sim N1A-C7A
 with sigma of 0.02
 N1-C8 \\sim N1A-C8A
 with sigma of 0.04
 N1-C9 \\sim N1A-C9A
 with sigma of 0.02
 C7-C8 \\sim C7A-C8A
 with sigma of 0.02
 C5-C9 \\sim C5A-C9A
 with sigma of 0.04
 C7-C9 \\sim C7A-C9A
 with sigma of 0.04
 Ag1-C7 \\sim Ag1-C7A
 with sigma of 0.04
 O1-N1 \\sim O1A-N1A
 with sigma of 0.04
 O1-C8 \\sim O1A-C8A
 with sigma of 0.04
 O2-C2 \\sim O2A-C2
 with sigma of 0.02
 F1-C1 \\sim F1A-C1
 with sigma of 0.02
 Ag2-O2 \\sim Ag2-O2A
 with sigma of 0.02
 F2-C1 \\sim F2A-C1
 with sigma of 0.02
3. Restrained planarity
 O1, N1, C5, C7, C8, C9, O1A, N1A, C5A, C7A, C8A, C9A
 with sigma of 0.001
4. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(C9A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
6. Rigid body (RIGU) restrains
 O1, C8, C7, N1, C5, C9
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C5A, N1A, C7A, C9A, C8A, O1A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F1, F2, O2, C1, C2, F1A, F2A, O2A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
7. Others
 Sof(F1A)=Sof(O2A)=1-FVAR(1)
 Sof(F2A)=0.5*(1-FVAR(2))
 Sof(F2)=0.5*FVAR(2)
 Sof(F1)=Sof(O2)=FVAR(1)
 Fixed Sof: O1(0.33333) N1(0.33333) C5(0.33333) H5A(0.66667) H5B(0.66667)
 H5C(0.66667) C7(0.33333) C8(0.33333) H8A(0.66667) H8B(0.66667) H8C(0.66667)
 C9(0.33333) H9A(0.66667) H9B(0.66667) H9C(0.66667) O1A(0.16667) N1A(0.16667)
 C5A(0.16667) H5AA(0.33333) H5AB(0.33333) H5AC(0.33333) C7A(0.16667)
 C8A(0.16667) H8AA(0.33333) H8AB(0.33333) H8AC(0.16667) C9A(0.16667)
 H9AA(0.33333) H9AB(0.33333) H9AC(0.33333)
8.a Riding coordinates:
 C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C5A(H5AA,H5AB,H5AC),
 C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,H9AC)
8.b Ternary CH refined with riding coordinates:
 C3(H3)
8.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
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 0.86557(8) -0.06721(4) 0.08955(3) 0.0903(4) Uani 1 2 d DS TU P . .
Ag2 Ag 1.000000 0.19558(5) 0.000000 0.0724(3) Uani 1 2 d DS TU P . .
S1 S 0.91129(6) 0.08871(6) 0.06577(6) 0.0465(5) Uani 1 2 d S TU P A .
F1 F 0.7975(10) 0.3167(10) -0.0306(6) 0.133(3) Uani 0.497(8) 1 d D U P A 1
F2 F 0.7375(6) 0.2625(6) -0.0126(7) 0.127(3) Uani 0.497(8) 2 d DS TU P A 1
O1 O 0.8248(11) -0.0876(5) 0.1681(4) 0.112(3) Uani 0.6667 2 d DS TU P B 1
O2 O 0.8955(7) 0.2494(8) -0.0244(4) 0.084(2) Uani 0.497(8) 1 d D U P A 1
N1 N 0.7618(11) -0.1191(6) 0.2375(5) 0.104(3) Uani 0.6667 2 d DS TU P B 1
C1 C 0.7640(4) 0.2360(4) -0.0504(5) 0.109(2) Uani 1 2 d DS TU P . .
C2 C 0.8121(4) 0.1879(4) -0.0378(4) 0.097(2) Uani 1 2 d DS TU P A .
C3 C 0.8617(3) 0.1383(3) 0.1055(3) 0.0595(18) Uani 1 2 d S TU P . .
H3 H 0.873651 0.126349 0.137295 0.071 Uiso 1 2 calc R U P A .
C4 C 0.7615(5) 0.0920(7) 0.0995(3) 0.103(3) Uani 1 1 d . U . . .
H4A H 0.747413 0.096778 0.067671 0.155 Uiso 1 1 calc R U . . .
H4B H 0.736902 0.120360 0.119138 0.155 Uiso 1 1 calc R U . . .
H4C H 0.734963 0.028628 0.107732 0.155 Uiso 1 1 calc R U . . .
C5 C 0.8485(14) -0.0757(7) 0.2566(7) 0.123(5) Uani 0.6667 2 d DS TU P B 1
H5A H 0.891250 -0.032670 0.234678 0.184 Uiso 0.6667 1 d R U P B 1
H5B H 0.865860 -0.120200 0.264198 0.184 Uiso 0.6667 1 d R U P B 1
H5C H 0.848610 -0.043830 0.284278 0.184 Uiso 0.6667 1 d R U P B 1
C7 C 0.759(2) -0.1207(12) 0.1935(7) 0.108(3) Uani 0.6667 2 d DS TU P B 1
C8 C 0.6728(15) -0.1636(7) 0.1701(7) 0.130(5) Uani 0.6667 2 d DS TU P B 1
H8A H 0.680356 -0.146120 0.138473 0.195 Uiso 0.6667 1 d R U P B 1
H8B H 0.647616 -0.231800 0.170643 0.195 Uiso 0.6667 1 d R U P B 1
H8C H 0.632156 -0.151380 0.185823 0.195 Uiso 0.6667 1 d R U P B 1
C9 C 0.6783(14) -0.1609(7) 0.2677(7) 0.119(5) Uani 0.6667 2 d DS TU P B 1
H9A H 0.627470 -0.166780 0.250280 0.179 Uiso 0.6667 1 d R U P B 1
H9B H 0.665070 -0.221560 0.277430 0.179 Uiso 0.6667 1 d R U P B 1
H9C H 0.688580 -0.123980 0.294420 0.179 Uiso 0.6667 1 d R U P B 1
O1A O 0.7704(17) -0.1148(9) 0.1530(7) 0.113(4) Uani 0.3333 2 d DS TU P B 2
N1A N 0.7117(18) -0.1441(9) 0.2237(8) 0.110(4) Uani 0.3333 2 d DS TU P B 2
C5A C 0.626(2) -0.1870(11) 0.2026(13) 0.125(6) Uani 0.3333 2 d DS TU P B 2
H5AA H 0.581300 -0.242420 0.218578 0.187 Uiso 0.3333 1 d R U P B 2
H5AB H 0.603791 -0.146270 0.199778 0.187 Uiso 0.3333 1 d R U P B 2
H5AC H 0.636620 -0.204810 0.172328 0.187 Uiso 0.3333 1 d R U P B 2
C7A C 0.775(3) -0.1123(17) 0.1946(11) 0.110(3) Uani 0.3333 2 d DS TU P B 2
C8A C 0.869(2) -0.0656(11) 0.2077(13) 0.114(5) Uani 0.3333 2 d DS TU P B 2
H8AA H 0.878617 -0.015940 0.228392 0.172 Uiso 0.3333 1 d R U P B 2
H8AB H 0.881647 -0.106880 0.223672 0.172 Uiso 0.3333 1 d R U P B 2
H8AC H 0.908697 -0.045650 0.181382 0.172 Uiso 0.3333 2 d R U P B 2
C9A C 0.731(3) -0.1345(14) 0.2749(8) 0.116(5) Uani 0.3333 2 d DS TU P B 2
H9AA H 0.682950 -0.200110 0.287673 0.174 Uiso 0.3333 1 d R U P B 2
H9AB H 0.725560 -0.093650 0.286173 0.174 Uiso 0.3333 1 d R U P B 2
H9AC H 0.789210 -0.136430 0.283973 0.174 Uiso 0.3333 1 d R U P B 2
F1A F 0.7997(10) 0.2905(8) -0.0875(4) 0.124(3) Uani 0.503(8) 1 d D U P A 2
F2A F 0.812(2) 0.3226(16) -0.0661(14) 0.123(3) Uani 0.252(4) 1 d D U P A 2
O2A O 0.8877(8) 0.2099(11) -0.0474(5) 0.109(3) Uani 0.503(8) 1 d D U P A 2
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'
N N 0.0061 0.0033 '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
Ag2 Ag1 Ag2 62.34(2) 21_545 2_645 y
S1 Ag1 Ag2 109.04(5) . 2_645 y
S1 Ag1 Ag2 51.23(4) . 21_545 y
S1 Ag1 Ag2 109.04(5) 2_645 21_545 y
S1 Ag1 Ag2 51.23(4) 2_645 2_645 y
S1 Ag1 S1 133.85(8) . 2_645 y
O1 Ag1 Ag2 135.3(3) . 2_645 y
O1 Ag1 Ag2 135.3(3) . 21_545 y
O1 Ag1 S1 109.93(9) . 2_645 y
O1 Ag1 S1 109.94(9) . . y
O1A Ag1 S1 112.89(6) . . y
Ag1 Ag2 Ag1 119.79(4) 20_665 3_765 y
Ag1 Ag2 Ag2 58.828(10) 3_765 20_665 y
Ag1 Ag2 Ag2 58.830(10) 20_665 21_545 y
Ag1 Ag2 Ag2 90.919(19) 3_765 21_545 y
Ag1 Ag2 Ag2 90.918(19) 20_665 20_665 y
Ag2 Ag2 Ag2 120.0 21_545 20_665 y
S1 Ag2 Ag1 48.90(4) . 3_765 y
S1 Ag2 Ag1 103.78(4) 20_665 3_765 y
S1 Ag2 Ag1 48.90(4) 20_665 20_665 y
S1 Ag2 Ag1 103.78(4) . 20_665 y
S1 Ag2 Ag2 103.63(4) 20_665 21_545 y
S1 Ag2 Ag2 49.19(3) 20_665 20_665 y
S1 Ag2 Ag2 49.19(3) . 21_545 y
S1 Ag2 Ag2 103.63(4) . 20_665 y
S1 Ag2 S1 130.61(8) . 20_665 y
O2 Ag2 Ag1 86.7(3) 6_765 3_765 y
O2 Ag2 Ag1 86.7(3) . 20_665 y
O2 Ag2 Ag1 142.1(3) 6_765 20_665 y
O2 Ag2 Ag1 142.1(3) . 3_765 y
O2 Ag2 Ag2 154.5(3) 6_765 21_545 y
O2 Ag2 Ag2 80.0(3) 6_765 20_665 y
O2 Ag2 Ag2 154.5(3) . 20_665 y
O2 Ag2 Ag2 80.0(3) . 21_545 y
O2 Ag2 S1 114.1(3) . 20_665 y
O2 Ag2 S1 101.6(3) . . y
O2 Ag2 S1 114.1(3) 6_765 . y
O2 Ag2 S1 101.6(3) 6_765 20_665 y
O2 Ag2 O2 86.4(5) 6_765 . y
O2A Ag2 Ag1 65.5(4) . 20_665 y
O2A Ag2 Ag1 154.5(3) 6_765 20_665 y
O2A Ag2 Ag2 145.6(3) . 20_665 y
O2A Ag2 Ag2 70.2(3) 6_765 20_665 y
O2A Ag2 S1 106.1(3) . . y
O2A Ag2 S1 97.4(3) . 20_665 y
O2A Ag2 S1 106.1(3) 6_765 20_665 y
O2A Ag2 S1 97.4(3) 6_765 . y
O2A Ag2 O2 21.2(4) 6_765 6_765 y
O2A Ag2 O2 102.9(5) . 6_765 y
O2A Ag2 O2A 121.8(8) . 6_765 y
Ag1 S1 Ag1 88.38(8) . 3_765 ?
Ag1 S1 Ag2 79.87(3) . 21_545 ?
Ag1 S1 Ag2 79.87(3) 3_765 . ?
Ag1 S1 Ag2 137.32(8) . . ?
Ag1 S1 Ag2 137.32(8) 3_765 21_545 ?
Ag2 S1 Ag2 81.61(5) 21_545 . ?
C3 S1 Ag1 110.1(2) . . ?
C3 S1 Ag1 110.1(2) . 3_765 ?
C3 S1 Ag2 112.4(2) . 21_545 ?
C3 S1 Ag2 112.4(2) . . ?
F2 F1 C1 66.5(13) . . ?
F1 F2 F1 123(3) . 22_665 ?
F1 F2 C1 64.6(12) 22_665 . ?
F1 F2 C1 64.6(12) . . ?
C7 O1 Ag1 142(2) . . ?
C2 O2 Ag2 118.2(8) . . ?
C5 N1 C9 121.1(15) . . ?
C5 N1 H9AC 52.9(16) . 24_545 ?
C7 N1 C5 116(2) . . ?
C7 N1 C9 123(2) . . ?
C7 N1 H9AC 155.0(15) . 24_545 ?
C9 N1 H9AC 72.4(16) . 24_545 ?
F1 C1 F1 94.2(16) 22_665 . ?
F1 C1 F2 48.9(9) 22_665 . ?
F1 C1 F2 48.9(9) . . ?
F1 C1 C2 113.6(10) . . ?
F1 C1 C2 113.6(10) 22_665 . ?
F1 C1 F1A 79.8(9) 22_665 22_665 ?
F1 C1 F1A 130.8(14) . 22_665 ?
F1 C1 F2A 123.1(18) . 22_665 ?
F1 C1 F2A 46.2(14) 22_665 22_665 ?
F2 C1 C2 111.0(13) . . ?
F2 C1 F1A 122.0(11) . 22_665 ?
F2 C1 F2A 91.8(18) . 22_665 ?
F1A C1 C2 113.4(11) . . ?
F1A C1 C2 113.4(11) 22_665 . ?
F1A C1 F1A 69.1(13) . 22_665 ?
F1A C1 F2A 97.3(19) . 22_665 ?
F1A C1 F2A 97.3(19) 22_665 . ?
F1A C1 F2A 33.7(16) 22_665 22_665 ?
F1A C1 F2A 33.7(16) . . ?
F2A C1 C2 119.1(14) . . ?
F2A C1 C2 119.1(14) 22_665 . ?
F2A C1 F2A 115(3) 22_665 . ?
O2 C2 O2 135.5(14) . 22_665 ?
O2 C2 C1 107.9(7) . . ?
O2 C2 C1 107.9(7) 22_665 . ?
O2A C2 C1 126.1(10) . . ?
O2A C2 C1 126.1(10) 22_665 . ?
S1 C3 H3 107.4 . . ?
C4 C3 S1 110.3(4) 22_665 . ?
C4 C3 S1 110.3(4) . . ?
C4 C3 H3 107.4 22_665 . ?
C4 C3 H3 107.4 . . ?
C4 C3 C4 113.8(10) . 22_665 ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5A 109.5(10) . 24_545 ?
N1 C5 H5B 109.5 . . ?
N1 C5 H5B 109.50(11) . 24_545 ?
N1 C5 H5C 109.4(8) . 24_545 ?
N1 C5 H5C 109.4 . . ?
N1 C5 H8AA 93.8(19) . 24_545 ?
N1 C5 H8AB 92.8(18) . 24_545 ?
N1 C5 H9AC 68.0(17) . 24_545 ?
H5A C5 H5A 44.8 . 24_545 ?
H5A C5 H5B 109.6 . . ?
H5A C5 H5B 67.7 . 24_545 ?
H5A C5 H5B 109.6 24_545 24_545 ?
H5A C5 H5C 109.3 . . ?
H5A C5 H5C 139.2 . 24_545 ?
H5A C5 H5C 109.3 24_545 24_545 ?
H5A C5 H8AA 21.8 24_545 24_545 ?
H5A C5 H8AA 63.6 . 24_545 ?
H5A C5 H8AB 61.8 24_545 24_545 ?
H5A C5 H8AB 21.1 . 24_545 ?
H5A C5 H9AC 133.4 . 24_545 ?
H5A C5 H9AC 176.8 24_545 24_545 ?
H5B C5 H5A 67.7 . 24_545 ?
H5B C5 H5B 139.1 . 24_545 ?
H5B C5 H5C 109.5 . . ?
H5B C5 H5C 44.4 . 24_545 ?
H5B C5 H5C 109.5 24_545 24_545 ?
H5B C5 H8AA 130.6 24_545 24_545 ?
H5B C5 H8AA 57.6 . 24_545 ?
H5B C5 H8AB 60.1 24_545 24_545 ?
H5B C5 H8AB 129.2 . 24_545 ?
H5B C5 H9AC 69.9 24_545 24_545 ?
H5B C5 H9AC 114.9 . 24_545 ?
H5C C5 H5A 139.2 . 24_545 ?
H5C C5 H5B 44.4 . 24_545 ?
H5C C5 H5C 68.0 . 24_545 ?
H5C C5 H8AA 156.6 . 24_545 ?
H5C C5 H8AA 102.1 24_545 24_545 ?
H5C C5 H8AB 104.5 . 24_545 ?
H5C C5 H8AB 157.8 24_545 24_545 ?
H5C C5 H9AC 42.6 . 24_545 ?
O1 C7 N1 125(3) . . ?
O1 C7 C8 115(2) . . ?
N1 C7 C8 120(2) . . ?
C7 C8 H8A 110.7(10) . 24_545 ?
C7 C8 H8A 110.7 . . ?
C7 C8 H8B 108.3 . . ?
C7 C8 H8B 108.3(2) . 24_545 ?
C7 C8 H8C 109.4 . . ?
C7 C8 H8C 109.4(8) . 24_545 ?
C7 C8 H5AB 107.8(16) . 24_545 ?
C7 C8 H5AC 131(3) . 24_545 ?
H8A C8 H8A 28.3 . 24_545 ?
H8A C8 H8B 80.2 . 24_545 ?
H8A C8 H8B 106.6 . . ?
H8A C8 H8B 106.6 24_545 24_545 ?
H8A C8 H8C 113.6 . . ?
H8A C8 H8C 113.6 24_545 24_545 ?
H8A C8 H8C 133.6 . 24_545 ?
H8A C8 H5AB 117.3 24_545 24_545 ?
H8A C8 H5AB 136.7 . 24_545 ?
H8A C8 H5AC 92.5 . 24_545 ?
H8A C8 H5AC 109.4 24_545 24_545 ?
H8B C8 H8A 80.2 . 24_545 ?
H8B C8 H8B 137.1 . 24_545 ?
H8B C8 H8C 108.0 . . ?
H8B C8 H8C 37.5 . 24_545 ?
H8B C8 H8C 108.0 24_545 24_545 ?
H8B C8 H5AB 41.0 . 24_545 ?
H8B C8 H5AB 105.8 24_545 24_545 ?
H8B C8 H5AC 104.8 . 24_545 ?
H8C C8 H8A 133.6 . 24_545 ?
H8C C8 H8B 37.5 . 24_545 ?
H8C C8 H8C 72.6 . 24_545 ?
H8C C8 H5AB 69.9 . 24_545 ?
H8C C8 H5AB 3.7 24_545 24_545 ?
H8C C8 H5AC 24.4 . 24_545 ?
N1 C9 H9A 109.3(10) . 24_545 ?
N1 C9 H9A 109.3 . . ?
N1 C9 H9B 109.19(13) . 24_545 ?
N1 C9 H9B 109.2 . . ?
N1 C9 H9C 109.9 . . ?
N1 C9 H9C 109.9(8) . 24_545 ?
N1 C9 H9AA 108(3) . 24_545 ?
N1 C9 H9AB 77.1(18) . 24_545 ?
H9A C9 H9A 40.3 . 24_545 ?
H9A C9 H9B 71.0 . 24_545 ?
H9A C9 H9B 108.7 24_545 24_545 ?
H9A C9 H9B 108.7 . . ?
H9A C9 H9C 138.0 . 24_545 ?
H9A C9 H9C 110.8 . . ?
H9A C9 H9C 110.8 24_545 24_545 ?
H9A C9 H9AA 97.2 . 24_545 ?
H9A C9 H9AB 119.6 24_545 24_545 ?
H9A C9 H9AB 159.8 . 24_545 ?
H9B C9 H9A 71.0 . 24_545 ?
H9B C9 H9B 139.0 . 24_545 ?
H9B C9 H9C 43.1 . 24_545 ?
H9B C9 H9C 109.0 . . ?
H9B C9 H9C 109.0 24_545 24_545 ?
H9B C9 H9AA 123.7 . 24_545 ?
H9B C9 H9AB 126.1 24_545 24_545 ?
H9B C9 H9AB 51.8 . 24_545 ?
H9C C9 H9A 138.0 . 24_545 ?
H9C C9 H9B 43.1 . 24_545 ?
H9C C9 H9C 68.6 . 24_545 ?
H9C C9 H9AA 16.4 . 24_545 ?
H9C C9 H9AB 83.6 . 24_545 ?
H9C C9 H9AB 33.1 24_545 24_545 ?
H9AA C9 H9AB 99.0 24_545 24_545 ?
Ag1 O1A H8A 109.3(15) . 24_545 ?
C7A O1A Ag1 139(3) . . ?
C5A N1A C9A 127(2) . . ?
C7A N1A C5A 112(3) . . ?
C7A N1A C9A 121(3) . . ?
H8B C5A H8C 92.3 24_545 24_545 ?
H8B C5A H5AB 132.0 24_545 24_545 ?
H8C C5A H5AB 44.7 24_545 24_545 ?
H9A C5A H8B 145.1 24_545 24_545 ?
H9A C5A H8C 117.6 24_545 24_545 ?
H9A C5A H5AB 82.7 24_545 24_545 ?
H9A C5A H5AC 165.3 24_545 24_545 ?
N1A C5A H5AA 113.5 . . ?
N1A C5A H5AB 110.5 . . ?
N1A C5A H5AC 104.3 . . ?
H5AA C5A H5AB 110.2 . . ?
H5AA C5A H5AC 107.5 . . ?
H5AB C5A H5AC 110.6 . . ?
O1A C7A N1A 128(4) . . ?
O1A C7A C8A 109(3) . . ?
N1A C7A C8A 123(3) . . ?
H5A C8A H8AA 28.4 24_545 24_545 ?
H5A C8A H8AB 81.9 24_545 24_545 ?
C7A C8A H8AA 107.8 . . ?
C7A C8A H8AB 108.7 . . ?
C7A C8A H8AC 112.0 . . ?
H8AA C8A H8AB 109.6 . . ?
H8AA C8A H8AC 113.3 . . ?
H8AB C8A H8AC 105.3 . . ?
H9B C9A H9C 83.4 24_545 24_545 ?
H9B C9A H9AB 122.0 24_545 24_545 ?
H9B C9A H9AC 103.6 24_545 24_545 ?
H9C C9A H9AB 38.7 24_545 24_545 ?
N1A C9A H9AA 102.5 . . ?
N1A C9A H9AB 112.2(3) . 24_545 ?
N1A C9A H9AB 112.2 . . ?
N1A C9A H9AC 113.9 . . ?
H9AA C9A H9AB 113.3 24_545 24_545 ?
H9AA C9A H9AB 113.3 . . ?
H9AA C9A H9AB 36.0 . 24_545 ?
H9AA C9A H9AC 97.0 . . ?
H9AB C9A H9AB 130.9 . 24_545 ?
H9AB C9A H9AC 116.2 . . ?
H9AC C9A H9AB 61.2 . 24_545 ?
H9AC C9A H9AB 116.2 24_545 24_545 ?
C1 F1A F1A 55.4(7) . 22_665 ?
F2A F1A C1 73(2) . . ?
F2A F1A F1A 119(3) . 22_665 ?
F1A F2A C1 73(2) . . ?
C2 O2A Ag2 127.8(10) . . ?
C2 O2A O2A 45.2(10) . 22_665 ?
O2A O2A Ag2 109.8(3) 22_665 . ?
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 Ag2 3.1902(9) 2_645 y
Ag1 Ag2 3.1902(9) 21_545 y
Ag1 S1 2.4423(14) . y
Ag1 S1 2.4423(14) 2_645 y
Ag1 O1 2.340(11) . y
Ag1 O1A 2.298(16) . y
Ag2 Ag2 3.3026(8) 20_665 y
Ag2 Ag2 3.3026(8) 21_545 y
Ag2 S1 2.5268(14) 20_665 y
Ag2 S1 2.5268(14) . y
Ag2 O2 2.457(9) . y
Ag2 O2 2.457(9) 6_765 y
Ag2 O2A 2.446(10) . y
Ag2 O2A 2.446(10) 6_765 y
S1 C3 1.847(8) . ?
F1 F2 1.098(18) . ?
F1 C1 1.316(13) . ?
F2 C1 1.337(19) . ?
O1 C7 1.21(2) . ?
O2 C2 1.323(11) . ?
N1 C5 1.38(2) . ?
N1 C7 1.27(2) . ?
N1 C9 1.499(18) . ?
N1 H9AC 1.49(3) 24_545 ?
C1 C2 1.452(18) . ?
C1 F1A 1.342(13) 22_665 ?
C1 F1A 1.342(13) . ?
C1 F2A 1.35(2) 22_665 ?
C1 F2A 1.35(2) . ?
C2 O2A 1.169(12) . ?
C2 O2A 1.169(12) 22_665 ?
C3 H3 0.9800 . ?
C3 C4 1.478(9) 22_665 ?
C3 C4 1.478(9) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9608 24_545 ?
C5 H5A 0.9608 . ?
C5 H5B 0.9576 . ?
C5 H5B 0.9576 24_545 ?
C5 H5C 0.9618 . ?
C5 H5C 0.9617 24_545 ?
C5 H8AA 1.19(3) 24_545 ?
C5 H9AC 1.28(3) 24_545 ?
C7 C8 1.43(4) . ?
C8 H8A 0.9457 24_545 ?
C8 H8A 0.9457 . ?
C8 H8B 1.0088 24_545 ?
C8 H8B 1.0089 . ?
C8 H8C 0.9279 24_545 ?
C8 H8C 0.9279 . ?
C8 H5AC 0.66(3) 24_545 ?
C9 H9A 0.9543 . ?
C9 H9A 0.9543 24_545 ?
C9 H9B 0.9751 . ?
C9 H9B 0.9751 24_545 ?
C9 H9C 0.9506 . ?
C9 H9C 0.9506 24_545 ?
C9 H9AA 0.91(2) 24_545 ?
C9 H9AB 1.14(3) 24_545 ?
O1A C7A 1.20(3) . ?
N1A C5A 1.39(3) . ?
N1A C7A 1.25(3) . ?
N1A C9A 1.50(2) . ?
C5A H5AA 0.9739 24_545 ?
C5A H5AA 0.9739 . ?
C5A H5AB 0.9370 . ?
C5A H5AB 0.9369 24_545 ?
C5A H5AC 0.9691 . ?
C5A H5AC 0.9692 24_545 ?
C7A C8A 1.42(5) . ?
C8A H8AA 0.9725 . ?
C8A H8AA 0.9725 24_545 ?
C8A H8AB 0.9461 24_545 ?
C8A H8AB 0.9460 . ?
C8A H8AC 0.9567 . ?
C9A H9AA 1.0606 . ?
C9A H9AA 1.0606 24_545 ?
C9A H9AB 0.8087 24_545 ?
C9A H9AB 0.8088 . ?
C9A H9AC 1.0326 . ?
C9A H9AC 1.0326 24_545 ?
F1A F1A 1.52(3) 22_665 ?
F1A F2A 0.78(4) . ?
O2A O2A 1.65(3) 22_665 ?
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
Ag1 S1 C3 C4 -68.8(7) . . . . ?
Ag1 S1 C3 C4 164.7(6) . . . 22_665 ?
Ag1 S1 C3 C4 -164.7(6) 3_765 . . . ?
Ag1 S1 C3 C4 68.8(7) 3_765 . . 22_665 ?
Ag1 O1 C7 N1 180.000(7) . . . . ?
Ag1 O1 C7 C8 0.000(6) . . . . ?
Ag1 O1A C7A N1A 180.000(13) . . . . ?
Ag1 O1A C7A C8A 0.000(8) . . . . ?
Ag2 S1 C3 C4 -18.2(7) . . . 22_665 ?
Ag2 S1 C3 C4 18.2(7) 21_545 . . . ?
Ag2 S1 C3 C4 108.2(6) . . . . ?
Ag2 S1 C3 C4 -108.2(6) 21_545 . . 22_665 ?
Ag2 O2 C2 O2 38(2) . . . 22_665 ?
Ag2 O2 C2 C1 179.9(8) . . . . ?
F1 F2 C1 F1 -153(3) . . . 22_665 ?
F1 F2 C1 F1 153(3) 22_665 . . . ?
F1 F2 C1 C2 -103.5(13) 22_665 . . . ?
F1 F2 C1 C2 103.5(13) . . . . ?
F1 C1 C2 O2 -23.4(16) . . . . ?
F1 C1 C2 O2 129.6(13) . . . 22_665 ?
F1 C1 C2 O2 23.4(16) 22_665 . . 22_665 ?
F1 C1 C2 O2 -129.6(13) 22_665 . . . ?
F2 F1 C1 F1 20.1(19) . . . 22_665 ?
F2 F1 C1 C2 -97.9(16) . . . . ?
F2 C1 C2 O2 76.5(9) . . . 22_665 ?
F2 C1 C2 O2 -76.5(9) . . . . ?
C1 F1 F2 F1 -29(2) . . . 22_665 ?
C1 C2 O2A Ag2 143.2(11) . . . . ?
C1 C2 O2A O2A -136(2) . . . 22_665 ?
C2 C1 F1A F1A 107.4(10) . . . 22_665 ?
C2 C1 F1A F2A -108(3) . . . . ?
C2 C1 F2A F1A 89(3) . . . . ?
C5 N1 C7 O1 0.000(6) . . . . ?
C5 N1 C7 C8 180.000(7) . . . . ?
C9 N1 C7 O1 180.000(8) . . . . ?
C9 N1 C7 C8 0.000(8) . . . . ?
C5A N1A C7A O1A 0.00(2) . . . . ?
C5A N1A C7A C8A 180.000(3) . . . . ?
C9A N1A C7A O1A 180.000(16) . . . . ?
C9A N1A C7A C8A 0.000(4) . . . . ?
F1A C1 C2 O2A 22.5(18) . . . . ?
F1A C1 C2 O2A 98.9(15) 22_665 . . . ?
F1A C1 C2 O2A -98.9(15) . . . 22_665 ?
F1A C1 C2 O2A -22.5(18) 22_665 . . 22_665 ?
F1A C1 F1A F2A 145(3) 22_665 . . . ?
F1A C1 F2A F1A -33(3) 22_665 . . . ?
F1A F1A F2A C1 32.8(19) 22_665 . . . ?
F2A C1 C2 O2A -136(3) . . . 22_665 ?
F2A C1 C2 O2A 136(3) 22_665 . . . ?
F2A C1 C2 O2A -15(3) . . . . ?
F2A C1 C2 O2A 15(3) 22_665 . . 22_665 ?
F2A C1 F1A F1A -18.8(16) 22_665 . . 22_665 ?
F2A C1 F1A F1A -145(3) . . . 22_665 ?
F2A C1 F1A F2A 126(4) 22_665 . . . ?
F2A C1 F2A F1A -63(4) 22_665 . . . ?
O2A C2 O2A Ag2 -80.4(17) 22_665 . . . ?
