#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:02:44 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178417 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/38/4023892.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_4023892
loop_
_publ_author_name
'Ines Vujasinović'
'Jelena Veljković'
'Krešimir Molčanov'
'Biserka Kojić-Prodić'
'Kata Mlinarić-Majerski'
_publ_section_title
;
 Thiamacrocyclic Lactones: New Ag(I)-Ionophores
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9221
_journal_page_last               9227
_journal_paper_doi               10.1021/jo801143s
_journal_volume                  73
_journal_year                    2008
_chemical_formula_moiety         'C40 H56 Ag2 F6 O12 S12'
_chemical_formula_sum            'C40 H56 Ag2 F6 O12 S12'
_chemical_formula_weight         1443.43
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2008-07-11T14:19:55-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                98.207(4)
_cell_angle_beta                 98.285(4)
_cell_angle_gamma                113.525(4)
_cell_formula_units_Z            1
_cell_length_a                   8.9070(4)
_cell_length_b                   10.5257(5)
_cell_length_c                   16.7394(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      17.6
_cell_measurement_theta_min      8.6
_cell_volume                     1388.79(12)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6158
_diffrn_reflns_theta_full        77.09
_diffrn_reflns_theta_max         77.09
_diffrn_reflns_theta_min         2.74
_diffrn_standards_decay_%        15
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.535
_exptl_absorpt_correction_T_max  0.4279
_exptl_absorpt_correction_T_min  0.3042
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.628
_refine_diff_density_min         -1.326
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         5828
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0847P)²+1.4148P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1403
_reflns_number_gt                4619
_reflns_number_total             5828
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo801143s_si_007.cif
_cod_data_source_block           ines16
_cod_database_code               4023892
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_disorder_assembly
O4 O 0.0996(6) -0.1389(6) 0.5438(3) 0.0670(15) Uani 1 d . . .
F1A F 0.215(2) -0.3356(15) 0.4248(7) 0.087(6) Uani 0.510(14) d P 1 A
F2A F 0.4280(11) -0.1947(13) 0.5094(11) 0.088(5) Uani 0.510(14) d P 1 A
F3A F 0.243(3) -0.3226(19) 0.5568(10) 0.109(9) Uani 0.510(14) d P 1 A
F1B F 0.341(2) -0.2412(15) 0.5676(8) 0.097(7) Uani 0.490(14) d P 2 A
F2B F 0.1081(12) -0.3824(8) 0.4917(8) 0.067(4) Uani 0.490(14) d P 2 A
F3B F 0.317(2) -0.2928(17) 0.4415(10) 0.086(6) Uani 0.490(14) d P 2 A
Ag1 Ag 0.19844(5) 0.14939(4) 0.48929(2) 0.03692(14) Uani 1 d . . .
S1A S -0.15478(14) 0.21525(12) 0.25773(7) 0.0233(2) Uani 1 d . . .
S2B S 0.32382(15) 0.28992(13) 0.63256(7) 0.0266(2) Uani 1 d . . .
S3A S 0.06622(15) -0.07794(12) 0.16039(7) 0.0262(2) Uani 1 d . . .
S2A S 0.15594(15) 0.14535(13) 0.33816(7) 0.0253(2) Uani 1 d . . .
S1B S 0.41283(15) 0.54913(12) 0.79751(7) 0.0264(2) Uani 1 d . . .
S3B S 0.66031(14) 0.28117(12) 0.75352(7) 0.0243(2) Uani 1 d . . .
O1B O 0.5518(4) 0.1544(3) 0.8724(2) 0.0235(6) Uani 1 d . . .
O2B O 0.3869(4) 0.3566(3) 0.8866(2) 0.0234(6) Uani 1 d . . .
O1A O 0.0818(4) 0.1472(3) 0.1052(2) 0.0287(7) Uani 1 d . . .
O2A O -0.0505(4) 0.3660(3) 0.1475(2) 0.0268(7) Uani 1 d . . .
C5A C -0.0111(5) 0.0290(4) 0.1095(3) 0.0185(8) Uani 1 d . . .
C3A C 0.3126(6) 0.0994(6) 0.3000(3) 0.0316(11) Uani 1 d . . .
H3A H 0.4208 0.181 0.3188 0.038 Uiso 1 calc R . .
3B H 0.3202 0.0233 0.3244 0.038 Uiso 1 calc R . .
C3B C 0.3130(6) 0.1586(5) 0.6935(3) 0.0227(9) Uani 1 d . . .
H3C H 0.3065 0.1927 0.7493 0.027 Uiso 1 calc R . .
H3D H 0.2133 0.0709 0.6691 0.027 Uiso 1 calc R . .
C5B C 0.6555(5) 0.2575(5) 0.8559(3) 0.0197(8) Uani 1 d . . .
C9A C -0.1559(5) 0.2600(4) 0.1600(3) 0.0186(8) Uani 1 d . . .
C4A C 0.2784(6) 0.0532(5) 0.2069(3) 0.0276(10) Uani 1 d . . .
H4B H 0.3559 0.0144 0.1931 0.033 Uiso 1 calc R . .
H4A H 0.3003 0.136 0.1832 0.033 Uiso 1 calc R . .
C4B C 0.4701(6) 0.1316(5) 0.6958(3) 0.0251(9) Uani 1 d . . .
H4D H 0.4815 0.1077 0.6395 0.03 Uiso 1 calc R . .
H4C H 0.4556 0.0504 0.7203 0.03 Uiso 1 calc R . .
C101 C 0.1954(7) -0.1402(6) 0.4980(3) 0.0346(12) Uani 1 d . . A
C2B C 0.1689(7) 0.3478(6) 0.6610(3) 0.0323(11) Uani 1 d . . .
H2C H 0.1637 0.4165 0.6291 0.039 Uiso 1 calc R . .
H2D H 0.06 0.2667 0.6454 0.039 Uiso 1 calc R . .
C1B C 0.2014(6) 0.4150(5) 0.7535(3) 0.0281(10) Uani 1 d . . .
H1C H 0.1774 0.3403 0.7842 0.034 Uiso 1 calc R . .
H1D H 0.1239 0.4571 0.7605 0.034 Uiso 1 calc R . .
C6B C 0.7945(6) 0.3785(5) 0.9207(3) 0.0227(9) Uani 1 d . . .
H6D H 0.8775 0.4369 0.8937 0.027 Uiso 1 calc R . .
H6C H 0.8493 0.3398 0.9581 0.027 Uiso 1 calc R . .
C6A C -0.1937(6) -0.0414(5) 0.0714(3) 0.0263(10) Uani 1 d . . .
H6B H -0.255 -0.0751 0.1132 0.032 Uiso 1 calc R . .
H6A H -0.2167 -0.1234 0.0286 0.032 Uiso 1 calc R . .
C9B C 0.4800(6) 0.4674(4) 0.8733(3) 0.0201(9) Uani 1 d . . .
C8B C 0.6579(6) 0.5538(5) 0.9204(3) 0.0267(10) Uani 1 d . . .
H8D H 0.6637 0.6359 0.9577 0.032 Uiso 1 calc R . .
H8C H 0.7276 0.5881 0.8817 0.032 Uiso 1 calc R . .
C8A C -0.3035(5) 0.1507(5) 0.0937(3) 0.0230(9) Uani 1 d . . .
H8B H -0.3554 0.1995 0.0628 0.028 Uiso 1 calc R . .
H8A H -0.386 0.0906 0.1202 0.028 Uiso 1 calc R . .
C11 C 0.2532(7) -0.2581(6) 0.4979(3) 0.0329(11) Uani 1 d . . .
O3 O 0.2502(9) -0.0612(6) 0.4532(4) 0.0746(16) Uani 1 d . . .
C2A C 0.1911(6) 0.3121(5) 0.3078(3) 0.0276(10) Uani 1 d . . .
H2B H 0.295 0.3871 0.3419 0.033 Uiso 1 calc R . .
H2A H 0.2009 0.3039 0.2506 0.033 Uiso 1 calc R . .
C7B C 0.7296(6) 0.4717(5) 0.9708(3) 0.0256(9) Uani 1 d . . .
H7D H 0.8211 0.5394 1.0156 0.031 Uiso 1 calc R . .
H7C H 0.6429 0.4119 0.9954 0.031 Uiso 1 calc R . .
C1A C 0.0452(6) 0.3488(5) 0.3182(3) 0.0259(10) Uani 1 d . . .
H1A H 0.0657 0.4383 0.3024 0.031 Uiso 1 calc R . .
H1B H 0.0404 0.3614 0.3762 0.031 Uiso 1 calc R . .
C7A C -0.2581(6) 0.0572(5) 0.0333(3) 0.0264(10) Uani 1 d . . .
H7B H -0.1725 0.1177 0.0084 0.032 Uiso 1 calc R . .
H7A H -0.3566 -0.0008 -0.0106 0.032 Uiso 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.018 0.009 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.131 4.282 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.073 0.053 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.049 0.032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.333 0.557 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
2 2 2
0 2 -5
2 0 -2
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
C101 O4 Ag1 130.3(4) . 2_556 ?
O3 Ag1 S2B 116.26(14) . . ?
O3 Ag1 S2A 85.74(13) . . ?
S2B Ag1 S2A 148.08(5) . . ?
O3 Ag1 O4 121.9(2) . 2_556 ?
S2B Ag1 O4 105.24(11) . 2_556 ?
S2A Ag1 O4 78.32(12) . 2_556 ?
C9A S1A C1A 102.0(2) . . ?
C2B S2B C3B 103.2(2) . . ?
C2B S2B Ag1 104.73(16) . . ?
C3B S2B Ag1 104.16(15) . . ?
C5A S3A C4A 99.4(2) . . ?
C3A S2A C2A 103.1(2) . . ?
C3A S2A Ag1 107.37(16) . . ?
C2A S2A Ag1 117.31(16) . . ?
C9B S1B C1B 100.4(2) . . ?
C5B S3B C4B 101.3(2) . . ?
O1A C5A C6A 124.1(4) . . ?
O1A C5A S3A 121.3(3) . . ?
C6A C5A S3A 114.6(3) . . ?
C4A C3A S2A 114.8(3) . . ?
C4A C3A H3A 108.6 . . ?
S2A C3A H3A 108.6 . . ?
C4A C3A 3B 108.6 . . ?
S2A C3A 3B 108.6 . . ?
H3A C3A 3B 107.5 . . ?
C4B C3B S2B 109.0(3) . . ?
C4B C3B H3C 109.9 . . ?
S2B C3B H3C 109.9 . . ?
C4B C3B H3D 109.9 . . ?
S2B C3B H3D 109.9 . . ?
H3C C3B H3D 108.3 . . ?
O1B C5B C6B 123.3(4) . . ?
O1B C5B S3B 123.3(4) . . ?
C6B C5B S3B 113.4(3) . . ?
O2A C9A C8A 123.8(4) . . ?
O2A C9A S1A 123.7(4) . . ?
C8A C9A S1A 112.5(3) . . ?
C3A C4A S3A 113.9(4) . . ?
C3A C4A H4B 108.8 . . ?
S3A C4A H4B 108.8 . . ?
C3A C4A H4A 108.8 . . ?
S3A C4A H4A 108.8 . . ?
H4B C4A H4A 107.7 . . ?
C3B C4B S3B 113.5(3) . . ?
C3B C4B H4D 108.9 . . ?
S3B C4B H4D 108.9 . . ?
C3B C4B H4C 108.9 . . ?
S3B C4B H4C 108.9 . . ?
H4D C4B H4C 107.7 . . ?
O3 C101 O4 129.1(6) . . ?
O3 C101 C11 115.4(5) . . ?
O4 C101 C11 115.5(6) . . ?
C1B C2B S2B 115.3(3) . . ?
C1B C2B H2C 108.5 . . ?
S2B C2B H2C 108.5 . . ?
C1B C2B H2D 108.5 . . ?
S2B C2B H2D 108.5 . . ?
H2C C2B H2D 107.5 . . ?
C2B C1B S1B 114.4(4) . . ?
C2B C1B H1C 108.7 . . ?
S1B C1B H1C 108.7 . . ?
C2B C1B H1D 108.7 . . ?
S1B C1B H1D 108.7 . . ?
H1C C1B H1D 107.6 . . ?
C5B C6B C7B 112.5(4) . . ?
C5B C6B H6D 109.1 . . ?
C7B C6B H6D 109.1 . . ?
C5B C6B H6C 109.1 . . ?
C7B C6B H6C 109.1 . . ?
H6D C6B H6C 107.8 . . ?
C5A C6A C7A 113.2(4) . . ?
C5A C6A H6B 108.9 . . ?
C7A C6A H6B 108.9 . . ?
C5A C6A H6A 108.9 . . ?
C7A C6A H6A 108.9 . . ?
H6B C6A H6A 107.8 . . ?
O2B C9B C8B 124.2(4) . . ?
O2B C9B S1B 122.3(4) . . ?
C8B C9B S1B 113.4(3) . . ?
C9B C8B C7B 113.8(4) . . ?
C9B C8B H8D 108.8 . . ?
C7B C8B H8D 108.8 . . ?
C9B C8B H8C 108.8 . . ?
C7B C8B H8C 108.8 . . ?
H8D C8B H8C 107.7 . . ?
C9A C8A C7A 114.3(4) . . ?
C9A C8A H8B 108.7 . . ?
C7A C8A H8B 108.7 . . ?
C9A C8A H8A 108.7 . . ?
C7A C8A H8A 108.7 . . ?
H8B C8A H8A 107.6 . . ?
F1B C11 F3B 110.7(12) . . ?
F1B C11 F3A 42.7(9) . . ?
F3B C11 F3A 117.3(9) . . ?
F1B C11 F1A 138.2(9) . . ?
F3B C11 F1A 37.7(8) . . ?
F3A C11 F1A 116.0(11) . . ?
F1B C11 F2A 61.4(10) . . ?
F3B C11 F2A 61.6(9) . . ?
F3A C11 F2A 98.3(10) . . ?
F1A C11 F2A 99.3(9) . . ?
F1B C11 F2B 103.6(10) . . ?
F3B C11 F2B 103.2(9) . . ?
F3A C11 F2B 60.9(10) . . ?
F1A C11 F2B 71.8(9) . . ?
F2A C11 F2B 147.0(7) . . ?
F1B C11 C101 109.9(7) . . ?
F3B C11 C101 121.9(8) . . ?
F3A C11 C101 120.7(6) . . ?
F1A C11 C101 111.4(7) . . ?
F2A C11 C101 107.1(6) . . ?
F2B C11 C101 105.6(6) . . ?
C101 O3 Ag1 109.0(4) . . ?
C1A C2A S2A 109.6(4) . . ?
C1A C2A H2B 109.8 . . ?
S2A C2A H2B 109.8 . . ?
C1A C2A H2A 109.8 . . ?
S2A C2A H2A 109.8 . . ?
H2B C2A H2A 108.2 . . ?
C6B C7B C8B 114.6(4) . . ?
C6B C7B H7D 108.6 . . ?
C8B C7B H7D 108.6 . . ?
C6B C7B H7C 108.6 . . ?
C8B C7B H7C 108.6 . . ?
H7D C7B H7C 107.6 . . ?
C2A C1A S1A 113.4(3) . . ?
C2A C1A H1A 108.9 . . ?
S1A C1A H1A 108.9 . . ?
C2A C1A H1B 108.9 . . ?
S1A C1A H1B 108.9 . . ?
H1A C1A H1B 107.7 . . ?
C8A C7A C6A 115.0(4) . . ?
C8A C7A H7B 108.5 . . ?
C6A C7A H7B 108.5 . . ?
C8A C7A H7A 108.5 . . ?
C6A C7A H7A 108.5 . . ?
H7B C7A H7A 107.5 . . ?
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
O4 C101 1.229(7) . ?
O4 Ag1 2.587(4) 2_556 ?
F1A C11 1.285(11) . ?
F2A C11 1.397(11) . ?
F3A C11 1.268(11) . ?
F1B C11 1.252(10) . ?
F2B C11 1.402(10) . ?
F3B C11 1.254(11) . ?
Ag1 O3 2.450(5) . ?
Ag1 S2B 2.4664(12) . ?
Ag1 S2A 2.4952(11) . ?
Ag1 O4 2.587(4) 2_556 ?
S1A C9A 1.766(4) . ?
S1A C1A 1.803(5) . ?
S2B C2B 1.810(5) . ?
S2B C3B 1.812(5) . ?
S3A C5A 1.786(4) . ?
S3A C4A 1.808(5) . ?
S2A C3A 1.815(5) . ?
S2A C2A 1.816(5) . ?
S1B C9B 1.792(4) . ?
S1B C1B 1.806(5) . ?
S3B C5B 1.770(5) . ?
S3B C4B 1.802(5) . ?
O1B C5B 1.211(5) . ?
O2B C9B 1.205(5) . ?
O1A C5A 1.208(5) . ?
O2A C9A 1.207(5) . ?
C5A C6A 1.485(6) . ?
C3A C4A 1.512(7) . ?
C3A H3A 0.97 . ?
C3A 3B 0.97 . ?
C3B C4B 1.532(6) . ?
C3B H3C 0.97 . ?
C3B H3D 0.97 . ?
C5B C6B 1.514(6) . ?
C9A C8A 1.514(6) . ?
C4A H4B 0.97 . ?
C4A H4A 0.97 . ?
C4B H4D 0.97 . ?
C4B H4C 0.97 . ?
C101 O3 1.205(8) . ?
C101 C11 1.521(7) . ?
C2B C1B 1.542(7) . ?
C2B H2C 0.97 . ?
C2B H2D 0.97 . ?
C1B H1C 0.97 . ?
C1B H1D 0.97 . ?
C6B C7B 1.536(6) . ?
C6B H6D 0.97 . ?
C6B H6C 0.97 . ?
C6A C7A 1.540(7) . ?
C6A H6B 0.97 . ?
C6A H6A 0.97 . ?
C9B C8B 1.498(6) . ?
C8B C7B 1.536(6) . ?
C8B H8D 0.97 . ?
C8B H8C 0.97 . ?
C8A C7A 1.517(6) . ?
C8A H8B 0.97 . ?
C8A H8A 0.97 . ?
C2A C1A 1.521(6) . ?
C2A H2B 0.97 . ?
C2A H2A 0.97 . ?
C7B H7D 0.97 . ?
C7B H7C 0.97 . ?
C1A H1A 0.97 . ?
C1A H1B 0.97 . ?
C7A H7B 0.97 . ?
C7A H7A 0.97 . ?
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
O3 Ag1 S2B C2B -142.6(3) . . . . ?
S2A Ag1 S2B C2B 87.9(2) . . . . ?
O4 Ag1 S2B C2B -4.4(3) 2_556 . . . ?
O3 Ag1 S2B C3B -34.6(2) . . . . ?
S2A Ag1 S2B C3B -164.04(16) . . . . ?
O4 Ag1 S2B C3B 103.6(2) 2_556 . . . ?
O3 Ag1 S2A C3A -39.9(3) . . . . ?
S2B Ag1 S2A C3A 96.1(2) . . . . ?
O4 Ag1 S2A C3A -163.8(2) 2_556 . . . ?
O3 Ag1 S2A C2A -155.4(2) . . . . ?
S2B Ag1 S2A C2A -19.3(2) . . . . ?
O4 Ag1 S2A C2A 80.8(2) 2_556 . . . ?
C4A S3A C5A O1A 9.1(4) . . . . ?
C4A S3A C5A C6A -173.1(3) . . . . ?
C2A S2A C3A C4A -71.2(4) . . . . ?
Ag1 S2A C3A C4A 164.2(4) . . . . ?
C2B S2B C3B C4B -163.6(3) . . . . ?
Ag1 S2B C3B C4B 87.3(3) . . . . ?
C4B S3B C5B O1B 6.1(4) . . . . ?
C4B S3B C5B C6B -174.2(3) . . . . ?
C1A S1A C9A O2A -7.4(4) . . . . ?
C1A S1A C9A C8A 172.5(3) . . . . ?
S2A C3A C4A S3A -48.1(5) . . . . ?
C5A S3A C4A C3A 109.5(3) . . . . ?
S2B C3B C4B S3B 68.1(4) . . . . ?
C5B S3B C4B C3B 83.6(4) . . . . ?
Ag1 O4 C101 O3 56.8(9) 2_556 . . . ?
Ag1 O4 C101 C11 -123.2(5) 2_556 . . . ?
C3B S2B C2B C1B 60.4(4) . . . . ?
Ag1 S2B C2B C1B 169.1(4) . . . . ?
S2B C2B C1B S1B 48.4(5) . . . . ?
C9B S1B C1B C2B -117.2(3) . . . . ?
O1B C5B C6B C7B -72.6(5) . . . . ?
S3B C5B C6B C7B 107.7(4) . . . . ?
O1A C5A C6A C7A -6.2(6) . . . . ?
S3A C5A C6A C7A 176.1(3) . . . . ?
C1B S1B C9B O2B -4.4(4) . . . . ?
C1B S1B C9B C8B 178.5(3) . . . . ?
O2B C9B C8B C7B 16.2(6) . . . . ?
S1B C9B C8B C7B -166.8(3) . . . . ?
O2A C9A C8A C7A 74.1(5) . . . . ?
S1A C9A C8A C7A -105.8(4) . . . . ?
O3 C101 C11 F1B 114.8(12) . . . . ?
O4 C101 C11 F1B -65.1(12) . . . . ?
O3 C101 C11 F3B -17.1(13) . . . . ?
O4 C101 C11 F3B 163.0(12) . . . . ?
O3 C101 C11 F3A 160.9(13) . . . . ?
O4 C101 C11 F3A -19.1(14) . . . . ?
O3 C101 C11 F1A -57.9(11) . . . . ?
O4 C101 C11 F1A 122.2(10) . . . . ?
O3 C101 C11 F2A 49.8(10) . . . . ?
O4 C101 C11 F2A -130.2(9) . . . . ?
O3 C101 C11 F2B -134.0(8) . . . . ?
O4 C101 C11 F2B 46.0(8) . . . . ?
O4 C101 O3 Ag1 13.9(8) . . . . ?
C11 C101 O3 Ag1 -166.0(3) . . . . ?
S2B Ag1 O3 C101 59.4(5) . . . . ?
S2A Ag1 O3 C101 -144.8(5) . . . . ?
O4 Ag1 O3 C101 -71.4(5) 2_556 . . . ?
C3A S2A C2A C1A 167.5(3) . . . . ?
Ag1 S2A C2A C1A -74.7(3) . . . . ?
C5B C6B C7B C8B -65.5(5) . . . . ?
C9B C8B C7B C6B 81.9(5) . . . . ?
S2A C2A C1A S1A -59.1(4) . . . . ?
C9A S1A C1A C2A -83.0(4) . . . . ?
C9A C8A C7A C6A 65.4(5) . . . . ?
C5A C6A C7A C8A -84.6(5) . . . . ?
