#------------------------------------------------------------------------------
#$Date: 2021-11-23 10:34:50 +0200 (Tue, 23 Nov 2021) $
#$Revision: 270822 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/81/4308195.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_4308195
loop_
_publ_author_name
'Adolf Gogoll'
'Prasad Polavarapu'
'Helena Grennberg'
_publ_contact_author_address
;Uppsala University
Dept. of Biochemistry and
Organic Chemistry
Box 576
751 23 Uppsala
Sweden
;
_publ_contact_author_email       Adolf.Gogoll@biorg.uu.se
_publ_contact_author_fax         (+46)184713818
_publ_contact_author_name        'Adolf Gogoll'
_publ_contact_author_phone       (+46)184713822
_publ_section_title
;
Enhanced Silver Ion Binding to a Rigid Bisarene Molecular Cleft with
Formation of Nonpolar Pleated Sheets through Non-Ionic Intermolecular Forces
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5271
_journal_page_last               5275
_journal_paper_doi               10.1021/ic070222z
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C52 H32 Ag4 F12 O12 S4'
_chemical_formula_weight         1636.50
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.5420(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.6087(2)
_cell_length_b                   17.43310(10)
_cell_length_c                   18.4130(2)
_cell_measurement_temperature    297(2)
_cell_volume                     5204.10(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27629
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    1.752
_exptl_absorpt_correction_T_max  0.8725
_exptl_absorpt_correction_T_min  0.7915
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.089
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3200
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.119
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         4767
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1504
_reflns_number_gt                3349
_reflns_number_total             4767
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic070222z-file003.cif
_cod_data_source_block           g
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4308195
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.3649(4) 0.7306(3) 0.3040(3) 0.0446(14) Uani 1 1 d . . .
H1A H 0.3369 0.7237 0.2518 0.038(15) Uiso 1 1 calc R . .
C2A C 0.3971(4) 0.8137(3) 0.3230(3) 0.0458(14) Uani 1 1 d . . .
H2A H 0.3833 0.8491 0.2808 0.09(3) Uiso 1 1 calc R . .
C3A C 0.4885(4) 0.8067(4) 0.3541(3) 0.0470(15) Uani 1 1 d . . .
C4A C 0.5493(5) 0.8594(5) 0.3794(4) 0.0636(19) Uani 1 1 d . . .
H4A H 0.5369 0.9113 0.3808 0.08(2) Uiso 1 1 calc R . .
C5A C 0.6302(5) 0.8335(5) 0.4032(5) 0.073(2) Uani 1 1 d . . .
H5A H 0.6717 0.8694 0.4194 0.12(4) Uiso 1 1 calc R . .
C6A C 0.6514(4) 0.7568(5) 0.4036(4) 0.069(2) Uani 1 1 d . . .
H6A H 0.7061 0.7420 0.4204 0.10(3) Uiso 1 1 calc R . .
C7A C 0.5910(4) 0.7017(4) 0.3788(3) 0.0516(16) Uani 1 1 d . . .
C8A C 0.6015(5) 0.6209(5) 0.3758(4) 0.065(2) Uani 1 1 d . . .
H8A H 0.6537 0.5996 0.3917 0.08(2) Uiso 1 1 calc R . .
C9A C 0.5348(5) 0.5743(4) 0.3496(4) 0.0623(19) Uani 1 1 d . . .
H9A H 0.5432 0.5216 0.3480 0.050(17) Uiso 1 1 calc R . .
C10A C 0.4548(4) 0.6030(4) 0.3253(4) 0.0533(16) Uani 1 1 d . . .
H10A H 0.4112 0.5697 0.3076 0.053(19) Uiso 1 1 calc R . .
C11A C 0.4410(4) 0.6809(3) 0.3278(3) 0.0430(14) Uani 1 1 d . . .
C12A C 0.5097(3) 0.7283(4) 0.3548(3) 0.0433(14) Uani 1 1 d . . .
C1B C 0.3387(4) 0.8217(3) 0.3795(3) 0.0449(14) Uani 1 1 d . . .
H1B H 0.2972 0.8620 0.3654 0.040(15) Uiso 1 1 calc R . .
C2B C 0.3039(3) 0.7403(3) 0.3579(3) 0.0401(13) Uani 1 1 d . . .
H2B H 0.2460 0.7412 0.3314 0.060(19) Uiso 1 1 calc R . .
C3B C 0.3170(3) 0.6957(3) 0.4298(3) 0.0391(13) Uani 1 1 d . . .
C4B C 0.2968(4) 0.6226(3) 0.4475(4) 0.0452(14) Uani 1 1 d . . .
H4B H 0.2708 0.5889 0.4107 0.08(2) Uiso 1 1 calc R . .
C5B C 0.3167(4) 0.5997(4) 0.5237(4) 0.0478(15) Uani 1 1 d . . .
H5B H 0.3029 0.5504 0.5360 0.06(2) Uiso 1 1 calc R . .
C6B C 0.3552(4) 0.6476(4) 0.5795(3) 0.0481(15) Uani 1 1 d . . .
H6B H 0.3669 0.6304 0.6285 0.049(17) Uiso 1 1 calc R . .
C7B C 0.3772(3) 0.7230(3) 0.5633(3) 0.0381(12) Uani 1 1 d . . .
C8B C 0.4158(4) 0.7798(4) 0.6144(4) 0.0520(16) Uani 1 1 d . . .
H8B H 0.4304 0.7687 0.6649 0.049(17) Uiso 1 1 calc R . .
C9B C 0.4314(4) 0.8510(4) 0.5894(4) 0.0584(18) Uani 1 1 d . . .
H9B H 0.4565 0.8874 0.6239 0.058(19) Uiso 1 1 calc R . .
C10B C 0.4109(4) 0.8717(3) 0.5130(4) 0.0494(15) Uani 1 1 d . . .
H10B H 0.4230 0.9205 0.4980 0.07(2) Uiso 1 1 calc R . .
C11B C 0.3727(3) 0.8185(3) 0.4614(3) 0.0405(13) Uani 1 1 d . . .
C12B C 0.3574(3) 0.7447(3) 0.4869(3) 0.0371(12) Uani 1 1 d . . .
Ag1 Ag 0.43598(3) 0.57528(3) 0.45136(3) 0.05488(19) Uani 1 1 d . . .
S1 S 0.60556(10) 0.62247(9) 0.57586(9) 0.0502(4) Uani 1 1 d . . .
O11 O 0.6805(4) 0.5995(5) 0.5609(4) 0.127(3) Uani 1 1 d . . .
O12 O 0.5430(3) 0.5646(3) 0.5612(3) 0.0704(14) Uani 1 1 d . . .
O13 O 0.5736(5) 0.6940(3) 0.5482(3) 0.103(2) Uani 1 1 d . . .
C1 C 0.6267(6) 0.6336(5) 0.6765(5) 0.074(2) Uani 1 1 d . . .
F11 F 0.6807(6) 0.6854(5) 0.6974(4) 0.169(4) Uani 1 1 d . . .
F12 F 0.5606(5) 0.6536(6) 0.6980(3) 0.168(4) Uani 1 1 d . . .
F13 F 0.6522(6) 0.5717(4) 0.7104(3) 0.153(3) Uani 1 1 d . . .
Ag2 Ag 0.55706(4) 0.82803(3) 0.51769(3) 0.0653(2) Uani 1 1 d . . .
S2 S 0.66237(11) 0.94774(10) 0.63398(10) 0.0529(4) Uani 1 1 d . . .
O21 O 0.7332(3) 0.9950(3) 0.6376(3) 0.0748(15) Uani 1 1 d . . .
O22 O 0.6698(4) 0.8712(3) 0.6081(4) 0.0857(17) Uani 1 1 d . . .
O23 O 0.5841(3) 0.9828(3) 0.6028(3) 0.0837(17) Uani 1 1 d . . .
C2 C 0.6585(6) 0.9338(5) 0.7295(5) 0.078(2) Uani 1 1 d . . .
F21 F 0.7287(5) 0.9058(4) 0.7676(4) 0.140(3) Uani 1 1 d . . .
F22 F 0.5985(5) 0.8860(4) 0.7361(4) 0.141(3) Uani 1 1 d . . .
F23 F 0.6482(6) 0.9996(4) 0.7624(4) 0.152(3) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C2A C1A C2B 89.7(4) . . ?
C2A C1A C11A 104.0(5) . . ?
C2B C1A C11A 119.3(4) . . ?
C2A C1A H1A 113.6 . . ?
C2B C1A H1A 113.6 . . ?
C11A C1A H1A 113.6 . . ?
C3A C2A C1A 106.1(5) . . ?
C3A C2A C1B 118.0(5) . . ?
C1A C2A C1B 89.9(4) . . ?
C3A C2A H2A 113.4 . . ?
C1A C2A H2A 113.4 . . ?
C1B C2A H2A 113.4 . . ?
C12A C3A C4A 118.9(6) . . ?
C12A C3A C2A 108.2(5) . . ?
C4A C3A C2A 133.0(6) . . ?
C3A C4A C5A 118.6(7) . . ?
C3A C4A Ag2 93.9(4) . . ?
C5A C4A Ag2 77.5(5) . . ?
C3A C4A H4A 120.7 . . ?
C5A C4A H4A 120.7 . . ?
Ag2 C4A H4A 98.3 . . ?
C6A C5A C4A 122.8(7) . . ?
C6A C5A Ag2 96.9(5) . . ?
C4A C5A Ag2 71.6(4) . . ?
C6A C5A H5A 118.6 . . ?
C4A C5A H5A 118.6 . . ?
Ag2 C5A H5A 101.7 . . ?
C5A C6A C7A 120.1(7) . . ?
C5A C6A H6A 120.0 . . ?
C7A C6A H6A 120.0 . . ?
C6A C7A C8A 127.6(7) . . ?
C6A C7A C12A 116.7(7) . . ?
C8A C7A C12A 115.7(6) . . ?
C9A C8A C7A 120.2(6) . . ?
C9A C8A H8A 119.9 . . ?
C7A C8A H8A 119.9 . . ?
C8A C9A C10A 122.5(7) . . ?
C8A C9A H9A 118.7 . . ?
C10A C9A H9A 118.7 . . ?
C9A C10A C11A 119.6(7) . . ?
C9A C10A Ag1 86.2(4) . . ?
C11A C10A Ag1 96.1(4) . . ?
C9A C10A H10A 120.2 . . ?
C11A C10A H10A 120.2 . . ?
Ag1 C10A H10A 87.7 . . ?
C12A C11A C10A 117.5(6) . . ?
C12A C11A C1A 109.0(5) . . ?
C10A C11A C1A 133.4(6) . . ?
C3A C12A C11A 112.6(5) . . ?
C3A C12A C7A 122.9(6) . . ?
C11A C12A C7A 124.4(6) . . ?
C11B C1B C2B 105.3(5) . . ?
C11B C1B C2A 120.8(5) . . ?
C2B C1B C2A 89.9(4) . . ?
C11B C1B H1B 112.7 . . ?
C2B C1B H1B 112.7 . . ?
C2A C1B H1B 112.7 . . ?
C3B C2B C1B 105.7(5) . . ?
C3B C2B C1A 120.5(4) . . ?
C1B C2B C1A 90.3(4) . . ?
C3B C2B H2B 112.6 . . ?
C1B C2B H2B 112.6 . . ?
C1A C2B H2B 112.6 . . ?
C12B C3B C4B 119.2(5) . . ?
C12B C3B C2B 107.2(5) . . ?
C4B C3B C2B 133.6(5) . . ?
C3B C4B C5B 118.4(6) . . ?
C3B C4B Ag1 92.4(4) . . ?
C5B C4B Ag1 82.1(4) . . ?
C3B C4B H4B 120.8 . . ?
C5B C4B H4B 120.8 . . ?
Ag1 C4B H4B 95.4 . . ?
C6B C5B C4B 122.5(6) . . ?
C6B C5B Ag1 101.3(4) . . ?
C4B C5B Ag1 65.7(3) . . ?
C6B C5B H5B 118.7 . . ?
C4B C5B H5B 118.7 . . ?
Ag1 C5B H5B 102.9 . . ?
C5B C6B C7B 120.5(5) . . ?
C5B C6B H6B 119.7 . . ?
C7B C6B H6B 119.7 . . ?
C6B C7B C12B 116.1(5) . . ?
C6B C7B C8B 127.5(5) . . ?
C12B C7B C8B 116.4(5) . . ?
C9B C8B C7B 120.0(6) . . ?
C9B C8B H8B 120.0 . . ?
C7B C8B H8B 120.0 . . ?
C8B C9B C10B 122.8(6) . . ?
C8B C9B H9B 118.6 . . ?
C10B C9B H9B 118.6 . . ?
C11B C10B C9B 119.1(6) . . ?
C11B C10B Ag2 96.6(4) . . ?
C9B C10B Ag2 82.4(4) . . ?
C11B C10B H10B 120.5 . . ?
C9B C10B H10B 120.5 . . ?
Ag2 C10B H10B 91.0 . . ?
C10B C11B C12B 118.3(6) . . ?
C10B C11B C1B 133.4(5) . . ?
C12B C11B C1B 108.3(5) . . ?
C3B C12B C7B 123.2(5) . . ?
C3B C12B C11B 113.4(5) . . ?
C7B C12B C11B 123.3(5) . . ?
O12 Ag1 C10A 126.2(2) . . ?
O12 Ag1 C4B 125.2(2) . . ?
C10A Ag1 C4B 102.7(2) . . ?
O12 Ag1 O12 84.75(17) . 5_666 ?
C10A Ag1 O12 93.2(2) . 5_666 ?
C4B Ag1 O12 118.74(18) . 5_666 ?
O12 Ag1 C5B 95.0(2) . . ?
C10A Ag1 C5B 134.9(2) . . ?
C4B Ag1 C5B 32.2(2) . . ?
O12 Ag1 C5B 109.88(19) 5_666 . ?
O13 S1 O11 117.8(5) . . ?
O13 S1 O12 110.9(4) . . ?
O11 S1 O12 113.8(4) . . ?
O13 S1 C1 104.4(4) . . ?
O11 S1 C1 104.5(4) . . ?
O12 S1 C1 103.8(4) . . ?
S1 O12 Ag1 118.7(3) . . ?
S1 O12 Ag1 126.9(3) . 5_666 ?
Ag1 O12 Ag1 95.26(17) . 5_666 ?
S1 O13 Ag2 164.0(5) . . ?
F11 C1 F12 107.8(9) . . ?
F11 C1 F13 108.3(9) . . ?
F12 C1 F13 107.1(9) . . ?
F11 C1 S1 110.6(7) . . ?
F12 C1 S1 110.6(6) . . ?
F13 C1 S1 112.3(6) . . ?
O22 Ag2 O13 96.4(2) . . ?
O22 Ag2 C10B 122.7(2) . . ?
O13 Ag2 C10B 111.2(2) . . ?
O22 Ag2 C4A 119.6(2) . . ?
O13 Ag2 C4A 114.5(2) . . ?
C10B Ag2 C4A 93.5(2) . . ?
O22 Ag2 C5A 96.9(2) . . ?
O13 Ag2 C5A 99.9(3) . . ?
C10B Ag2 C5A 124.3(3) . . ?
C4A Ag2 C5A 30.9(2) . . ?
O23 S2 O22 113.5(4) . . ?
O23 S2 O21 116.0(3) . . ?
O22 S2 O21 115.1(3) . . ?
O23 S2 C2 103.2(4) . . ?
O22 S2 C2 103.0(4) . . ?
O21 S2 C2 103.8(4) . . ?
S2 O22 Ag2 115.0(3) . . ?
F23 C2 F21 105.3(8) . . ?
F23 C2 F22 109.2(9) . . ?
F21 C2 F22 108.3(7) . . ?
F23 C2 S2 111.5(6) . . ?
F21 C2 S2 110.9(7) . . ?
F22 C2 S2 111.3(7) . . ?
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
C1A C2A 1.559(9) . ?
C1A C2B 1.573(8) . ?
C1A C11A 1.518(8) . ?
C1A H1A 0.9800 . ?
C2A C3A 1.506(9) . ?
C2A C1B 1.576(8) . ?
C2A H2A 0.9800 . ?
C3A C12A 1.410(9) . ?
C3A C4A 1.371(10) . ?
C4A C5A 1.395(11) . ?
C4A Ag2 2.580(7) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.383(12) . ?
C5A Ag2 2.654(8) . ?
C5A H5A 0.9300 . ?
C6A C7A 1.394(10) . ?
C6A H6A 0.9300 . ?
C7A C8A 1.420(10) . ?
C7A C12A 1.406(8) . ?
C8A C9A 1.375(11) . ?
C8A H8A 0.9300 . ?
C9A C10A 1.399(10) . ?
C9A H9A 0.9300 . ?
C10A C11A 1.379(9) . ?
C10A Ag1 2.456(6) . ?
C10A H10A 0.9300 . ?
C11A C12A 1.408(8) . ?
C1B C11B 1.492(9) . ?
C1B C2B 1.550(8) . ?
C1B H1B 0.9800 . ?
C2B C3B 1.510(8) . ?
C2B H2B 0.9800 . ?
C3B C12B 1.405(8) . ?
C3B C4B 1.375(8) . ?
C4B C5B 1.427(9) . ?
C4B Ag1 2.441(6) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.369(9) . ?
C5B Ag1 2.652(6) . ?
C5B H5B 0.9300 . ?
C6B C7B 1.415(8) . ?
C6B H6B 0.9300 . ?
C7B C12B 1.425(8) . ?
C7B C8B 1.419(8) . ?
C8B C9B 1.367(10) . ?
C8B H8B 0.9300 . ?
C9B C10B 1.420(10) . ?
C9B H9B 0.9300 . ?
C10B C11B 1.380(8) . ?
C10B Ag2 2.528(6) . ?
C10B H10B 0.9300 . ?
C11B C12B 1.411(8) . ?
Ag1 O12 2.393(5) . ?
Ag1 O12 2.481(5) 5_666 ?
S1 O13 1.406(6) . ?
S1 O11 1.391(6) . ?
S1 O12 1.431(5) . ?
S1 C1 1.820(8) . ?
O12 Ag1 2.481(5) 5_666 ?
O13 Ag2 2.405(5) . ?
C1 F11 1.272(10) . ?
C1 F12 1.294(11) . ?
C1 F13 1.271(10) . ?
Ag2 O22 2.343(6) . ?
S2 O23 1.438(5) . ?
S2 O22 1.432(5) . ?
S2 O21 1.426(5) . ?
S2 C2 1.791(9) . ?
C2 F23 1.327(10) . ?
C2 F21 1.317(10) . ?
C2 F22 1.325(10) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1B H1B O21 0.98 2.54 3.402(8) 146.5 5_676
C5A H5A O11 0.93 2.46 3.283(10) 147.1 7_666
C5B H5B O21 0.93 2.59 3.302(8) 133.7 3_445
C10B H10B O23 0.93 2.49 3.327(8) 149.6 5_676
C4B H4B F21 0.93 2.58 3.297(9) 134.7 8_465
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
C2B C1A C2A C3A 121.6(5) . . . . ?
C11A C1A C2A C3A 1.4(6) . . . . ?
C2B C1A C2A C1B 2.4(4) . . . . ?
C11A C1A C2A C1B -117.9(5) . . . . ?
C1A C2A C3A C12A -0.5(6) . . . . ?
C1B C2A C3A C12A 98.2(6) . . . . ?
C1A C2A C3A C4A 179.2(6) . . . . ?
C1B C2A C3A C4A -82.0(8) . . . . ?
C12A C3A C4A C5A 1.6(10) . . . . ?
C2A C3A C4A C5A -178.1(6) . . . . ?
C12A C3A C4A Ag2 -76.3(5) . . . . ?
C2A C3A C4A Ag2 104.0(7) . . . . ?
C3A C4A C5A C6A -1.3(11) . . . . ?
Ag2 C4A C5A C6A 86.4(7) . . . . ?
C3A C4A C5A Ag2 -87.7(6) . . . . ?
C4A C5A C6A C7A 0.8(12) . . . . ?
Ag2 C5A C6A C7A 73.3(7) . . . . ?
C5A C6A C7A C8A -179.5(7) . . . . ?
C5A C6A C7A C12A -0.6(10) . . . . ?
C6A C7A C8A C9A 180.0(7) . . . . ?
C12A C7A C8A C9A 1.1(9) . . . . ?
C7A C8A C9A C10A -0.3(10) . . . . ?
C8A C9A C10A C11A -0.5(10) . . . . ?
C8A C9A C10A Ag1 -95.3(7) . . . . ?
C9A C10A C11A C12A 0.4(8) . . . . ?
Ag1 C10A C11A C12A 89.5(5) . . . . ?
C9A C10A C11A C1A 177.5(6) . . . . ?
Ag1 C10A C11A C1A -93.4(6) . . . . ?
C2A C1A C11A C12A -1.8(6) . . . . ?
C2B C1A C11A C12A -99.5(6) . . . . ?
C2A C1A C11A C10A -179.0(6) . . . . ?
C2B C1A C11A C10A 83.2(8) . . . . ?
C4A C3A C12A C11A 179.6(5) . . . . ?
C2A C3A C12A C11A -0.6(7) . . . . ?
C4A C3A C12A C7A -1.6(9) . . . . ?
C2A C3A C12A C7A 178.2(5) . . . . ?
C10A C11A C12A C3A 179.3(5) . . . . ?
C1A C11A C12A C3A 1.6(6) . . . . ?
C10A C11A C12A C7A 0.5(8) . . . . ?
C1A C11A C12A C7A -177.3(5) . . . . ?
C6A C7A C12A C3A 1.0(9) . . . . ?
C8A C7A C12A C3A -179.9(5) . . . . ?
C6A C7A C12A C11A 179.7(5) . . . . ?
C8A C7A C12A C11A -1.2(8) . . . . ?
C3A C2A C1B C11B -2.9(8) . . . . ?
C1A C2A C1B C11B 105.4(6) . . . . ?
C3A C2A C1B C2B -110.7(6) . . . . ?
C1A C2A C1B C2B -2.4(4) . . . . ?
C11B C1B C2B C3B 2.2(6) . . . . ?
C2A C1B C2B C3B 124.3(4) . . . . ?
C11B C1B C2B C1A -119.7(4) . . . . ?
C2A C1B C2B C1A 2.4(4) . . . . ?
C2A C1A C2B C3B -110.9(6) . . . . ?
C11A C1A C2B C3B -5.0(8) . . . . ?
C2A C1A C2B C1B -2.4(4) . . . . ?
C11A C1A C2B C1B 103.6(6) . . . . ?
C1B C2B C3B C12B -1.7(6) . . . . ?
C1A C2B C3B C12B 98.3(6) . . . . ?
C1B C2B C3B C4B 177.1(6) . . . . ?
C1A C2B C3B C4B -83.0(8) . . . . ?
C12B C3B C4B C5B 0.9(8) . . . . ?
C2B C3B C4B C5B -177.7(6) . . . . ?
C12B C3B C4B Ag1 -81.3(5) . . . . ?
C2B C3B C4B Ag1 100.1(6) . . . . ?
C3B C4B C5B C6B -0.2(9) . . . . ?
Ag1 C4B C5B C6B 88.2(6) . . . . ?
C3B C4B C5B Ag1 -88.4(5) . . . . ?
C4B C5B C6B C7B -0.1(9) . . . . ?
Ag1 C5B C6B C7B 68.2(6) . . . . ?
C5B C6B C7B C12B -0.3(8) . . . . ?
C5B C6B C7B C8B 178.8(6) . . . . ?
C6B C7B C8B C9B -178.6(6) . . . . ?
C12B C7B C8B C9B 0.5(8) . . . . ?
C7B C8B C9B C10B -0.2(10) . . . . ?
C8B C9B C10B C11B 0.7(10) . . . . ?
C8B C9B C10B Ag2 -92.6(6) . . . . ?
C9B C10B C11B C12B -1.5(8) . . . . ?
Ag2 C10B C11B C12B 83.5(5) . . . . ?
C9B C10B C11B C1B 175.8(6) . . . . ?
Ag2 C10B C11B C1B -99.3(6) . . . . ?
C2B C1B C11B C10B -179.5(6) . . . . ?
C2A C1B C11B C10B 81.3(8) . . . . ?
C2B C1B C11B C12B -2.0(6) . . . . ?
C2A C1B C11B C12B -101.3(6) . . . . ?
C4B C3B C12B C7B -1.4(8) . . . . ?
C2B C3B C12B C7B 177.5(5) . . . . ?
C4B C3B C12B C11B -178.5(5) . . . . ?
C2B C3B C12B C11B 0.4(6) . . . . ?
C6B C7B C12B C3B 1.1(8) . . . . ?
C8B C7B C12B C3B -178.1(5) . . . . ?
C6B C7B C12B C11B 177.9(5) . . . . ?
C8B C7B C12B C11B -1.3(8) . . . . ?
C10B C11B C12B C3B 178.9(5) . . . . ?
C1B C11B C12B C3B 1.1(6) . . . . ?
C10B C11B C12B C7B 1.8(8) . . . . ?
C1B C11B C12B C7B -176.1(5) . . . . ?
C9A C10A Ag1 O12 23.4(5) . . . . ?
C11A C10A Ag1 O12 -96.0(4) . . . . ?
C9A C10A Ag1 C4B 177.1(4) . . . . ?
C11A C10A Ag1 C4B 57.7(5) . . . . ?
C9A C10A Ag1 O12 -62.5(5) . . . 5_666 ?
C11A C10A Ag1 O12 178.1(4) . . . 5_666 ?
C9A C10A Ag1 C5B 175.1(4) . . . . ?
C11A C10A Ag1 C5B 55.7(6) . . . . ?
C3B C4B Ag1 O12 95.2(4) . . . . ?
C5B C4B Ag1 O12 -23.2(4) . . . . ?
C3B C4B Ag1 C10A -58.9(4) . . . . ?
C5B C4B Ag1 C10A -177.3(4) . . . . ?
C3B C4B Ag1 O12 -159.8(3) . . . 5_666 ?
C5B C4B Ag1 O12 81.8(4) . . . 5_666 ?
C3B C4B Ag1 C5B 118.4(6) . . . . ?
C6B C5B Ag1 O12 40.4(4) . . . . ?
C4B C5B Ag1 O12 161.1(4) . . . . ?
C6B C5B Ag1 C10A -117.0(4) . . . . ?
C4B C5B Ag1 C10A 3.7(5) . . . . ?
C6B C5B Ag1 C4B -120.7(6) . . . . ?
C6B C5B Ag1 O12 126.6(4) . . . 5_666 ?
C4B C5B Ag1 O12 -112.7(4) . . . 5_666 ?
O13 S1 O12 Ag1 31.6(5) . . . . ?
O11 S1 O12 Ag1 -104.0(5) . . . . ?
C1 S1 O12 Ag1 143.1(4) . . . . ?
O13 S1 O12 Ag1 154.3(4) . . . 5_666 ?
O11 S1 O12 Ag1 18.7(6) . . . 5_666 ?
C1 S1 O12 Ag1 -94.2(5) . . . 5_666 ?
C10A Ag1 O12 S1 47.4(5) . . . . ?
C4B Ag1 O12 S1 -100.8(4) . . . . ?
O12 Ag1 O12 S1 137.5(5) 5_666 . . . ?
C5B Ag1 O12 S1 -113.0(4) . . . . ?
C10A Ag1 O12 Ag1 -90.1(3) . . . 5_666 ?
C4B Ag1 O12 Ag1 121.7(2) . . . 5_666 ?
O12 Ag1 O12 Ag1 0.002(1) 5_666 . . 5_666 ?
C5B Ag1 O12 Ag1 109.6(2) . . . 5_666 ?
O11 S1 O13 Ag2 -51.0(15) . . . . ?
O12 S1 O13 Ag2 175.4(14) . . . . ?
C1 S1 O13 Ag2 64.2(15) . . . . ?
O13 S1 C1 F11 -62.3(9) . . . . ?
O11 S1 C1 F11 62.0(9) . . . . ?
O12 S1 C1 F11 -178.5(8) . . . . ?
O13 S1 C1 F12 56.9(8) . . . . ?
O11 S1 C1 F12 -178.7(8) . . . . ?
O12 S1 C1 F12 -59.2(8) . . . . ?
O13 S1 C1 F13 176.5(8) . . . . ?
O11 S1 C1 F13 -59.1(9) . . . . ?
O12 S1 C1 F13 60.4(8) . . . . ?
S1 O13 Ag2 O22 -18.3(15) . . . . ?
S1 O13 Ag2 C10B -147.2(14) . . . . ?
S1 O13 Ag2 C4A 108.5(14) . . . . ?
S1 O13 Ag2 C5A 79.9(15) . . . . ?
C11B C10B Ag2 O22 -168.8(4) . . . . ?
C9B C10B Ag2 O22 -50.2(5) . . . . ?
C11B C10B Ag2 O13 -55.7(4) . . . . ?
C9B C10B Ag2 O13 62.8(4) . . . . ?
C11B C10B Ag2 C4A 62.3(4) . . . . ?
C9B C10B Ag2 C4A -179.1(4) . . . . ?
C11B C10B Ag2 C5A 63.5(5) . . . . ?
C9B C10B Ag2 C5A -178.0(4) . . . . ?
C3A C4A Ag2 O22 165.4(4) . . . . ?
C5A C4A Ag2 O22 47.0(5) . . . . ?
C3A C4A Ag2 O13 51.7(5) . . . . ?
C5A C4A Ag2 O13 -66.7(5) . . . . ?
C3A C4A Ag2 C10B -63.4(5) . . . . ?
C5A C4A Ag2 C10B 178.1(5) . . . . ?
C3A C4A Ag2 C5A 118.4(7) . . . . ?
C6A C5A Ag2 O22 97.5(5) . . . . ?
C4A C5A Ag2 O22 -140.2(5) . . . . ?
C6A C5A Ag2 O13 -0.3(6) . . . . ?
C4A C5A Ag2 O13 122.0(5) . . . . ?
C6A C5A Ag2 C10B -124.6(5) . . . . ?
C4A C5A Ag2 C10B -2.3(6) . . . . ?
C6A C5A Ag2 C4A -122.3(7) . . . . ?
O23 S2 O22 Ag2 3.7(5) . . . . ?
O21 S2 O22 Ag2 -133.3(3) . . . . ?
C2 S2 O22 Ag2 114.5(4) . . . . ?
O13 Ag2 O22 S2 -151.9(4) . . . . ?
C10B Ag2 O22 S2 -31.6(5) . . . . ?
C4A Ag2 O22 S2 85.1(4) . . . . ?
C5A Ag2 O22 S2 107.3(4) . . . . ?
O23 S2 C2 F23 -59.2(8) . . . . ?
O22 S2 C2 F23 -177.5(7) . . . . ?
O21 S2 C2 F23 62.1(8) . . . . ?
O23 S2 C2 F21 -176.3(6) . . . . ?
O22 S2 C2 F21 65.4(7) . . . . ?
O21 S2 C2 F21 -54.9(7) . . . . ?
O23 S2 C2 F22 63.0(7) . . . . ?
O22 S2 C2 F22 -55.3(7) . . . . ?
O21 S2 C2 F22 -175.7(6) . . . . ?
