#------------------------------------------------------------------------------
#$Date: 2016-03-23 04:09:31 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179278 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/98/4319857.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_4319857
loop_
_publ_author_name
'Eric Bosch'
'Charles L. Barnes'
_publ_section_title
;
 Design and Synthesis of a Sterically Hindered Pyridine and Its
 Encapsulation of Silver(I) Cation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3234
_journal_page_last               3236
_journal_paper_doi               10.1021/ic001305h
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C47 H50 Ag F3 N2 O3 S'
_chemical_formula_weight         887.82
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 96.1910(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.9744(10)
_cell_length_b                   16.1255(10)
_cell_length_c                   17.1825(11)
_cell_measurement_reflns_used    7220
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.1
_cell_measurement_theta_min      2.2
_cell_volume                     4400.3(5)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'ORTEP-III (Burnett & Johnson, 1996)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       '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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13461
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.559
_exptl_absorpt_correction_T_max  0.9208
_exptl_absorpt_correction_T_min  0.7869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Data were corrected for decay and absorption using the program SADABS 
 based on the method of R.H. Blessing (Acta Cryst. A51, 33-38, 1995).
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.272
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.134(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         6414
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0544P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0848
_reflns_number_gt                5852
_reflns_number_total             6414
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic001305h.cif
_cod_data_source_block           BDMPAG
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'multiscan'
changed to 'multi-scan' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4319857
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'
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
Ag1 Ag 0.638440(14) 0.727456(13) 0.707390(14) 0.03113(8) Uani 1 1 d . . .
S1 S 0.12985(8) 0.72003(6) 0.73866(8) 0.0449(3) Uani 1 1 d . . .
F1 F 0.2286(2) 0.6754(2) 0.6342(2) 0.0870(10) Uani 1 1 d . . .
O1 O 0.0888(4) 0.7948(3) 0.7508(3) 0.0929(17) Uani 1 1 d . . .
N1 N 0.5262(3) 0.7244(2) 0.7637(3) 0.0317(11) Uani 1 1 d . . .
C1 C 0.4636(3) 0.6676(3) 0.7444(3) 0.0328(11) Uani 1 1 d . . .
F2 F 0.2395(5) 0.7997(3) 0.6656(4) 0.161(3) Uani 1 1 d . . .
O2 O 0.1947(3) 0.6958(3) 0.7969(2) 0.0805(11) Uani 1 1 d . . .
N2 N 0.7533(3) 0.7309(2) 0.6548(3) 0.0280(10) Uani 1 1 d . . .
C2 C 0.3905(3) 0.6669(3) 0.7806(3) 0.0383(11) Uani 1 1 d . . .
H2 H 0.3470 0.6283 0.7648 0.046 Uiso 1 1 calc R . .
F3 F 0.1303(5) 0.7586(6) 0.5949(3) 0.226(4) Uani 1 1 d . . .
O3 O 0.0763(2) 0.6515(2) 0.7151(3) 0.0788(12) Uani 1 1 d . . .
C3 C 0.3811(4) 0.7240(3) 0.8411(4) 0.0423(14) Uani 1 1 d . . .
H3 H 0.3323 0.7239 0.8681 0.051 Uiso 1 1 calc R . .
C4 C 0.4459(4) 0.7806(3) 0.8600(3) 0.0411(13) Uani 1 1 d . . .
H4 H 0.4412 0.8203 0.9001 0.049 Uiso 1 1 calc R . .
C5 C 0.5158(4) 0.7797(3) 0.8214(3) 0.0324(12) Uani 1 1 d . . .
C6 C 0.4773(3) 0.6079(3) 0.6804(3) 0.0315(10) Uani 1 1 d . . .
C7 C 0.4656(3) 0.6336(3) 0.6022(3) 0.0325(10) Uani 1 1 d . . .
C8 C 0.4785(3) 0.5764(3) 0.5433(3) 0.0385(11) Uani 1 1 d . . .
H8 H 0.4707 0.5936 0.4902 0.046 Uiso 1 1 calc R . .
C9 C 0.5019(4) 0.4965(3) 0.5606(3) 0.0380(11) Uani 1 1 d . . .
C10 C 0.5117(3) 0.4716(3) 0.6389(3) 0.0379(11) Uani 1 1 d . . .
H10 H 0.5269 0.4158 0.6512 0.045 Uiso 1 1 calc R . .
C11 C 0.4998(3) 0.5259(3) 0.6988(3) 0.0349(10) Uani 1 1 d . . .
C12 C 0.5854(3) 0.8413(3) 0.8419(3) 0.0321(10) Uani 1 1 d . . .
C13 C 0.5759(3) 0.9238(3) 0.8162(3) 0.0369(11) Uani 1 1 d . . .
C14 C 0.6387(3) 0.9806(3) 0.8409(3) 0.0426(11) Uani 1 1 d . . .
H14 H 0.6334 1.0364 0.8232 0.051 Uiso 1 1 calc R . .
C15 C 0.7088(3) 0.9578(3) 0.8907(3) 0.0356(11) Uani 1 1 d . . .
C16 C 0.7175(3) 0.8754(3) 0.9140(3) 0.0380(11) Uani 1 1 d . . .
H16 H 0.7662 0.8591 0.9472 0.046 Uiso 1 1 calc R . .
C17 C 0.6569(3) 0.8164(3) 0.8902(3) 0.0344(10) Uani 1 1 d . . .
C18 C 0.4376(4) 0.7214(3) 0.5804(3) 0.0448(11) Uani 1 1 d . . .
H18A H 0.4851 0.7595 0.5921 0.067 Uiso 1 1 calc R . .
H18B H 0.3917 0.7375 0.6107 0.067 Uiso 1 1 calc R . .
H18C H 0.4181 0.7239 0.5244 0.067 Uiso 1 1 calc R . .
C19 C 0.5194(4) 0.4356(4) 0.4969(3) 0.0510(14) Uani 1 1 d . . .
H19A H 0.5742 0.4482 0.4790 0.076 Uiso 1 1 calc R . .
H19B H 0.4753 0.4404 0.4529 0.076 Uiso 1 1 calc R . .
H19C H 0.5201 0.3791 0.5178 0.076 Uiso 1 1 calc R . .
C20 C 0.5125(4) 0.4970(3) 0.7824(3) 0.0494(12) Uani 1 1 d . . .
H20A H 0.5500 0.5355 0.8134 0.074 Uiso 1 1 calc R . .
H20B H 0.5376 0.4415 0.7846 0.074 Uiso 1 1 calc R . .
H20C H 0.4580 0.4950 0.8036 0.074 Uiso 1 1 calc R . .
C21 C 0.4994(3) 0.9506(3) 0.7626(3) 0.0542(13) Uani 1 1 d . . .
H21A H 0.5114 1.0030 0.7371 0.081 Uiso 1 1 calc R . .
H21B H 0.4516 0.9582 0.7932 0.081 Uiso 1 1 calc R . .
H21C H 0.4855 0.9080 0.7226 0.081 Uiso 1 1 calc R . .
C22 C 0.7753(4) 1.0216(4) 0.9187(4) 0.0543(15) Uani 1 1 d . . .
H22A H 0.7600 1.0755 0.8947 0.081 Uiso 1 1 calc R . .
H22B H 0.8300 1.0041 0.9035 0.081 Uiso 1 1 calc R . .
H22C H 0.7787 1.0265 0.9758 0.081 Uiso 1 1 calc R . .
C23 C 0.6678(4) 0.7277(2) 0.9190(3) 0.0437(11) Uani 1 1 d . . .
H23A H 0.7199 0.7232 0.9545 0.065 Uiso 1 1 calc R . .
H23B H 0.6708 0.6906 0.8742 0.065 Uiso 1 1 calc R . .
H23C H 0.6198 0.7121 0.9468 0.065 Uiso 1 1 calc R . .
C24 C 0.7653(4) 0.7904(3) 0.6021(3) 0.0346(11) Uani 1 1 d . . .
C25 C 0.8414(4) 0.7953(4) 0.5695(4) 0.0503(14) Uani 1 1 d . . .
H25 H 0.8497 0.8373 0.5323 0.060 Uiso 1 1 calc R . .
C26 C 0.9049(5) 0.7386(4) 0.5916(4) 0.0545(17) Uani 1 1 d . . .
H26 H 0.9572 0.7410 0.5700 0.065 Uiso 1 1 calc R . .
C27 C 0.8903(4) 0.6791(4) 0.6451(3) 0.0523(15) Uani 1 1 d . . .
H27 H 0.9330 0.6397 0.6608 0.063 Uiso 1 1 calc R . .
C28 C 0.8151(3) 0.6754(3) 0.6765(3) 0.0334(11) Uani 1 1 d . . .
C29 C 0.7976(3) 0.6117(3) 0.7356(3) 0.0337(11) Uani 1 1 d . . .
C30 C 0.7545(3) 0.5396(3) 0.7110(3) 0.0410(11) Uani 1 1 d . . .
C31 C 0.7369(4) 0.4809(3) 0.7669(3) 0.0498(13) Uani 1 1 d . . .
H31 H 0.7054 0.4328 0.7507 0.060 Uiso 1 1 calc R . .
C32 C 0.7645(4) 0.4915(3) 0.8453(3) 0.0483(15) Uani 1 1 d . . .
C33 C 0.8087(4) 0.5639(4) 0.8685(3) 0.0528(15) Uani 1 1 d . . .
H33 H 0.8264 0.5720 0.9225 0.063 Uiso 1 1 calc R . .
C34 C 0.8278(4) 0.6242(3) 0.8155(3) 0.0442(13) Uani 1 1 d . . .
C35 C 0.6950(3) 0.8507(3) 0.5821(3) 0.0299(10) Uani 1 1 d . . .
C36 C 0.6327(3) 0.8326(3) 0.5211(3) 0.0342(10) Uani 1 1 d . . .
C37 C 0.5694(4) 0.8916(3) 0.5009(3) 0.0418(12) Uani 1 1 d . . .
H37 H 0.5260 0.8797 0.4602 0.050 Uiso 1 1 calc R . .
C38 C 0.5696(4) 0.9669(3) 0.5399(3) 0.0451(13) Uani 1 1 d . . .
C39 C 0.6317(4) 0.9829(3) 0.5993(3) 0.0464(12) Uani 1 1 d . . .
H39 H 0.6310 1.0344 0.6261 0.056 Uiso 1 1 calc R . .
C40 C 0.6964(3) 0.9261(3) 0.6221(3) 0.0391(11) Uani 1 1 d . . .
C41 C 0.7257(4) 0.5244(3) 0.6249(3) 0.0595(14) Uani 1 1 d . . .
H41A H 0.7731 0.5331 0.5940 0.089 Uiso 1 1 calc R . .
H41B H 0.6802 0.5630 0.6073 0.089 Uiso 1 1 calc R . .
H41C H 0.7053 0.4673 0.6179 0.089 Uiso 1 1 calc R . .
C42 C 0.7453(5) 0.4266(4) 0.9056(4) 0.073(2) Uani 1 1 d . . .
H42A H 0.7248 0.3758 0.8786 0.109 Uiso 1 1 calc R . .
H42B H 0.7021 0.4479 0.9367 0.109 Uiso 1 1 calc R . .
H42C H 0.7967 0.4143 0.9402 0.109 Uiso 1 1 calc R . .
C43 C 0.8753(4) 0.7018(4) 0.8414(3) 0.0609(15) Uani 1 1 d . . .
H43A H 0.9278 0.7043 0.8166 0.091 Uiso 1 1 calc R . .
H43B H 0.8885 0.7011 0.8984 0.091 Uiso 1 1 calc R . .
H43C H 0.8407 0.7504 0.8259 0.091 Uiso 1 1 calc R . .
C44 C 0.6323(4) 0.7510(3) 0.4767(3) 0.0472(11) Uani 1 1 d . . .
H44A H 0.6334 0.7048 0.5138 0.071 Uiso 1 1 calc R . .
H44B H 0.6821 0.7482 0.4480 0.071 Uiso 1 1 calc R . .
H44C H 0.5813 0.7476 0.4396 0.071 Uiso 1 1 calc R . .
C45 C 0.5006(5) 1.0299(4) 0.5145(4) 0.0657(19) Uani 1 1 d . . .
H45A H 0.5258 1.0850 0.5105 0.099 Uiso 1 1 calc R . .
H45B H 0.4599 1.0314 0.5532 0.099 Uiso 1 1 calc R . .
H45C H 0.4719 1.0138 0.4634 0.099 Uiso 1 1 calc R . .
C46 C 0.7657(4) 0.9477(4) 0.6860(3) 0.0597(15) Uani 1 1 d . . .
H46A H 0.8170 0.9620 0.6625 0.090 Uiso 1 1 calc R . .
H46B H 0.7768 0.8999 0.7209 0.090 Uiso 1 1 calc R . .
H46C H 0.7481 0.9951 0.7161 0.090 Uiso 1 1 calc R . .
C47 C 0.1864(6) 0.7414(5) 0.6544(4) 0.082(2) 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'
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'
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
N1 Ag1 N2 178.1(2) . . ?
O1 S1 O2 116.8(3) . . ?
O1 S1 O3 115.7(3) . . ?
O2 S1 O3 110.9(3) . . ?
O1 S1 C47 103.7(3) . . ?
O2 S1 C47 103.1(3) . . ?
O3 S1 C47 104.7(3) . . ?
C5 N1 C1 118.2(5) . . ?
C5 N1 Ag1 119.5(4) . . ?
C1 N1 Ag1 122.3(3) . . ?
N1 C1 C2 121.9(5) . . ?
N1 C1 C6 116.5(5) . . ?
C2 C1 C6 121.6(4) . . ?
C24 N2 C28 120.2(5) . . ?
C24 N2 Ag1 119.7(4) . . ?
C28 N2 Ag1 120.1(3) . . ?
C1 C2 C3 119.3(5) . . ?
C4 C3 C2 117.7(6) . . ?
C5 C4 C3 120.6(5) . . ?
N1 C5 C4 122.3(5) . . ?
N1 C5 C12 117.4(5) . . ?
C4 C5 C12 120.3(4) . . ?
C11 C6 C7 120.2(4) . . ?
C11 C6 C1 119.8(4) . . ?
C7 C6 C1 120.0(4) . . ?
C6 C7 C8 118.9(4) . . ?
C6 C7 C18 121.2(4) . . ?
C8 C7 C18 119.9(4) . . ?
C9 C8 C7 121.5(5) . . ?
C8 C9 C10 118.7(5) . . ?
C8 C9 C19 121.3(5) . . ?
C10 C9 C19 119.9(5) . . ?
C11 C10 C9 121.7(4) . . ?
C10 C11 C6 118.9(4) . . ?
C10 C11 C20 120.0(4) . . ?
C6 C11 C20 121.1(4) . . ?
C17 C12 C13 120.9(5) . . ?
C17 C12 C5 119.1(4) . . ?
C13 C12 C5 119.9(5) . . ?
C14 C13 C12 118.5(4) . . ?
C14 C13 C21 120.5(4) . . ?
C12 C13 C21 121.0(5) . . ?
C15 C14 C13 121.5(4) . . ?
C14 C15 C16 118.8(5) . . ?
C14 C15 C22 120.4(5) . . ?
C16 C15 C22 120.7(5) . . ?
C17 C16 C15 121.7(5) . . ?
C16 C17 C12 118.6(4) . . ?
C16 C17 C23 119.9(5) . . ?
C12 C17 C23 121.5(4) . . ?
N2 C24 C25 120.3(5) . . ?
N2 C24 C35 117.3(5) . . ?
C25 C24 C35 122.4(5) . . ?
C26 C25 C24 119.7(5) . . ?
C27 C26 C25 118.2(6) . . ?
C26 C27 C28 121.2(5) . . ?
N2 C28 C27 120.4(5) . . ?
N2 C28 C29 117.2(5) . . ?
C27 C28 C29 122.4(5) . . ?
C30 C29 C34 121.2(5) . . ?
C30 C29 C28 119.4(5) . . ?
C34 C29 C28 119.4(5) . . ?
C29 C30 C31 119.1(5) . . ?
C29 C30 C41 121.2(4) . . ?
C31 C30 C41 119.8(5) . . ?
C32 C31 C30 121.2(5) . . ?
C31 C32 C33 118.6(5) . . ?
C31 C32 C42 120.6(6) . . ?
C33 C32 C42 120.8(6) . . ?
C34 C33 C32 122.5(5) . . ?
C33 C34 C29 117.3(5) . . ?
C33 C34 C43 121.9(5) . . ?
C29 C34 C43 120.8(5) . . ?
C40 C35 C36 121.6(4) . . ?
C40 C35 C24 118.7(5) . . ?
C36 C35 C24 119.6(4) . . ?
C35 C36 C37 118.7(4) . . ?
C35 C36 C44 121.4(4) . . ?
C37 C36 C44 119.9(5) . . ?
C38 C37 C36 120.7(5) . . ?
C39 C38 C37 119.2(5) . . ?
C39 C38 C45 122.0(5) . . ?
C37 C38 C45 118.7(5) . . ?
C38 C39 C40 122.5(5) . . ?
C35 C40 C39 117.3(5) . . ?
C35 C40 C46 122.0(5) . . ?
C39 C40 C46 120.7(4) . . ?
F2 C47 F3 110.5(8) . . ?
F2 C47 F1 106.6(7) . . ?
F3 C47 F1 106.8(7) . . ?
F2 C47 S1 113.6(5) . . ?
F3 C47 S1 107.7(7) . . ?
F1 C47 S1 111.4(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
Ag1 N1 2.128(5) . ?
Ag1 N2 2.132(5) . ?
S1 O1 1.399(5) . ?
S1 O2 1.416(4) . ?
S1 O3 1.429(4) . ?
S1 C47 1.820(8) . ?
F1 C47 1.326(7) . ?
N1 C5 1.357(6) . ?
N1 C1 1.370(7) . ?
C1 C2 1.379(7) . ?
C1 C6 1.497(6) . ?
F2 C47 1.267(12) . ?
N2 C24 1.346(6) . ?
N2 C28 1.355(6) . ?
C2 C3 1.410(7) . ?
F3 C47 1.314(10) . ?
C3 C4 1.391(8) . ?
C4 C5 1.360(9) . ?
C5 C12 1.504(7) . ?
C6 C11 1.397(7) . ?
C6 C7 1.399(6) . ?
C7 C8 1.400(6) . ?
C7 C18 1.519(6) . ?
C8 C9 1.366(7) . ?
C9 C10 1.395(6) . ?
C9 C19 1.518(7) . ?
C10 C11 1.381(6) . ?
C11 C20 1.502(6) . ?
C12 C17 1.396(7) . ?
C12 C13 1.405(7) . ?
C13 C14 1.391(7) . ?
C13 C21 1.512(7) . ?
C14 C15 1.383(7) . ?
C15 C16 1.390(7) . ?
C15 C22 1.520(8) . ?
C16 C17 1.387(7) . ?
C17 C23 1.517(6) . ?
C24 C25 1.394(8) . ?
C24 C35 1.497(7) . ?
C25 C26 1.389(9) . ?
C26 C27 1.366(8) . ?
C27 C28 1.370(8) . ?
C28 C29 1.492(6) . ?
C29 C30 1.393(7) . ?
C29 C34 1.419(7) . ?
C30 C31 1.399(7) . ?
C30 C41 1.521(7) . ?
C31 C32 1.383(8) . ?
C32 C33 1.399(9) . ?
C32 C42 1.528(8) . ?
C33 C34 1.389(7) . ?
C34 C43 1.505(8) . ?
C35 C40 1.395(6) . ?
C35 C36 1.397(7) . ?
C36 C37 1.404(7) . ?
C36 C44 1.520(7) . ?
C37 C38 1.387(7) . ?
C38 C39 1.369(8) . ?
C38 C45 1.528(8) . ?
C39 C40 1.406(7) . ?
C40 C46 1.513(8) . ?
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
N2 Ag1 N1 C5 46(3) . . . . ?
N2 Ag1 N1 C1 -134(3) . . . . ?
C5 N1 C1 C2 1.6(7) . . . . ?
Ag1 N1 C1 C2 -179.1(4) . . . . ?
C5 N1 C1 C6 179.8(4) . . . . ?
Ag1 N1 C1 C6 -0.8(6) . . . . ?
N1 Ag1 N2 C24 -122(3) . . . . ?
N1 Ag1 N2 C28 56(3) . . . . ?
N1 C1 C2 C3 -2.4(8) . . . . ?
C6 C1 C2 C3 179.4(5) . . . . ?
C1 C2 C3 C4 1.9(8) . . . . ?
C2 C3 C4 C5 -0.7(9) . . . . ?
C1 N1 C5 C4 -0.2(8) . . . . ?
Ag1 N1 C5 C4 -179.6(4) . . . . ?
C1 N1 C5 C12 179.8(4) . . . . ?
Ag1 N1 C5 C12 0.4(6) . . . . ?
C3 C4 C5 N1 -0.2(9) . . . . ?
C3 C4 C5 C12 179.8(5) . . . . ?
N1 C1 C6 C11 104.2(5) . . . . ?
C2 C1 C6 C11 -77.5(7) . . . . ?
N1 C1 C6 C7 -77.2(6) . . . . ?
C2 C1 C6 C7 101.0(6) . . . . ?
C11 C6 C7 C8 -1.2(7) . . . . ?
C1 C6 C7 C8 -179.7(5) . . . . ?
C11 C6 C7 C18 177.5(5) . . . . ?
C1 C6 C7 C18 -1.0(7) . . . . ?
C6 C7 C8 C9 0.1(8) . . . . ?
C18 C7 C8 C9 -178.6(5) . . . . ?
C7 C8 C9 C10 1.1(8) . . . . ?
C7 C8 C9 C19 -177.4(5) . . . . ?
C8 C9 C10 C11 -1.3(8) . . . . ?
C19 C9 C10 C11 177.2(5) . . . . ?
C9 C10 C11 C6 0.2(8) . . . . ?
C9 C10 C11 C20 -178.9(5) . . . . ?
C7 C6 C11 C10 1.1(7) . . . . ?
C1 C6 C11 C10 179.6(5) . . . . ?
C7 C6 C11 C20 -179.8(5) . . . . ?
C1 C6 C11 C20 -1.3(7) . . . . ?
N1 C5 C12 C17 -80.0(6) . . . . ?
C4 C5 C12 C17 100.0(6) . . . . ?
N1 C5 C12 C13 103.6(6) . . . . ?
C4 C5 C12 C13 -76.4(7) . . . . ?
C17 C12 C13 C14 -1.0(7) . . . . ?
C5 C12 C13 C14 175.3(4) . . . . ?
C17 C12 C13 C21 178.8(4) . . . . ?
C5 C12 C13 C21 -4.9(7) . . . . ?
C12 C13 C14 C15 -1.0(7) . . . . ?
C21 C13 C14 C15 179.2(5) . . . . ?
C13 C14 C15 C16 2.3(7) . . . . ?
C13 C14 C15 C22 -178.2(5) . . . . ?
C14 C15 C16 C17 -1.6(8) . . . . ?
C22 C15 C16 C17 179.0(5) . . . . ?
C15 C16 C17 C12 -0.4(7) . . . . ?
C15 C16 C17 C23 -178.2(5) . . . . ?
C13 C12 C17 C16 1.7(7) . . . . ?
C5 C12 C17 C16 -174.7(5) . . . . ?
C13 C12 C17 C23 179.5(4) . . . . ?
C5 C12 C17 C23 3.1(7) . . . . ?
C28 N2 C24 C25 0.1(8) . . . . ?
Ag1 N2 C24 C25 177.5(4) . . . . ?
C28 N2 C24 C35 -178.8(4) . . . . ?
Ag1 N2 C24 C35 -1.3(6) . . . . ?
N2 C24 C25 C26 -0.1(10) . . . . ?
C35 C24 C25 C26 178.7(6) . . . . ?
C24 C25 C26 C27 0.1(11) . . . . ?
C25 C26 C27 C28 -0.1(10) . . . . ?
C24 N2 C28 C27 -0.1(7) . . . . ?
Ag1 N2 C28 C27 -177.5(4) . . . . ?
C24 N2 C28 C29 179.5(5) . . . . ?
Ag1 N2 C28 C29 2.0(6) . . . . ?
C26 C27 C28 N2 0.1(9) . . . . ?
C26 C27 C28 C29 -179.4(6) . . . . ?
N2 C28 C29 C30 84.2(6) . . . . ?
C27 C28 C29 C30 -96.2(7) . . . . ?
N2 C28 C29 C34 -98.1(6) . . . . ?
C27 C28 C29 C34 81.4(6) . . . . ?
C34 C29 C30 C31 3.5(8) . . . . ?
C28 C29 C30 C31 -178.8(5) . . . . ?
C34 C29 C30 C41 -177.1(5) . . . . ?
C28 C29 C30 C41 0.5(8) . . . . ?
C29 C30 C31 C32 -2.7(8) . . . . ?
C41 C30 C31 C32 177.9(5) . . . . ?
C30 C31 C32 C33 1.8(9) . . . . ?
C30 C31 C32 C42 -179.6(6) . . . . ?
C31 C32 C33 C34 -1.7(9) . . . . ?
C42 C32 C33 C34 179.7(6) . . . . ?
C32 C33 C34 C29 2.5(8) . . . . ?
C32 C33 C34 C43 179.9(6) . . . . ?
C30 C29 C34 C33 -3.4(7) . . . . ?
C28 C29 C34 C33 179.0(5) . . . . ?
C30 C29 C34 C43 179.2(5) . . . . ?
C28 C29 C34 C43 1.5(8) . . . . ?
N2 C24 C35 C40 94.8(6) . . . . ?
C25 C24 C35 C40 -84.0(7) . . . . ?
N2 C24 C35 C36 -89.1(6) . . . . ?
C25 C24 C35 C36 92.1(7) . . . . ?
C40 C35 C36 C37 -1.3(7) . . . . ?
C24 C35 C36 C37 -177.2(5) . . . . ?
C40 C35 C36 C44 178.8(5) . . . . ?
C24 C35 C36 C44 2.9(7) . . . . ?
C35 C36 C37 C38 1.2(8) . . . . ?
C44 C36 C37 C38 -178.9(5) . . . . ?
C36 C37 C38 C39 -1.0(8) . . . . ?
C36 C37 C38 C45 178.4(5) . . . . ?
C37 C38 C39 C40 0.8(8) . . . . ?
C45 C38 C39 C40 -178.7(6) . . . . ?
C36 C35 C40 C39 1.0(7) . . . . ?
C24 C35 C40 C39 177.0(5) . . . . ?
C36 C35 C40 C46 -177.4(5) . . . . ?
C24 C35 C40 C46 -1.4(7) . . . . ?
C38 C39 C40 C35 -0.7(8) . . . . ?
C38 C39 C40 C46 177.7(5) . . . . ?
O1 S1 C47 F2 60.3(7) . . . . ?
O2 S1 C47 F2 -61.9(6) . . . . ?
O3 S1 C47 F2 -178.0(6) . . . . ?
O1 S1 C47 F3 -62.5(9) . . . . ?
O2 S1 C47 F3 175.3(7) . . . . ?
O3 S1 C47 F3 59.3(8) . . . . ?
O1 S1 C47 F1 -179.3(6) . . . . ?
O2 S1 C47 F1 58.5(7) . . . . ?
O3 S1 C47 F1 -57.5(7) . . . . ?
