#------------------------------------------------------------------------------
#$Date: 2016-04-11 17:50:06 +0300 (Mon, 11 Apr 2016) $
#$Revision: 182014 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/07/4300789.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_4300789
loop_
_publ_author_name
'Oh, Moonhyun'
'Stern, Charlotte L.'
'Mirkin, Chad A.'
_publ_contact_author_address
;
 Department of Chemistry and the Center for Nanofabrication
 and Molecular Self-Assembly,
 Northwestern University,
 Evanston, Illinois 60208-3113, USA
;
_publ_contact_author_email       chadnano@northwestern.edu
_publ_contact_author_fax         847-467-5123
_publ_contact_author_name        'Chad A. Mirkin'
_publ_contact_author_phone       847-467-7302
_publ_section_title
;
 Coordination Polymers from Silver(I) and Bifunctional Pyridyl Ligands
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2647
_journal_page_last               2653
_journal_paper_doi               10.1021/ic0482990
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C26 H22 Ag F3 N2 O5 S'
_chemical_formula_weight         639.39
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.7450(10)
_cell_angle_beta                 102.7020(10)
_cell_angle_gamma                91.0730(10)
_cell_formula_units_Z            4
_cell_length_a                   8.7805(6)
_cell_length_b                   17.4841(12)
_cell_length_c                   18.6170(12)
_cell_measurement_temperature    153(2)
_cell_volume                     2533.6(3)
_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      153(2)
_diffrn_measured_fraction_theta_full 0.885
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_device_type  '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  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23679
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    0.941
_exptl_absorpt_correction_T_max  0.9524
_exptl_absorpt_correction_T_min  0.8086
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.052
_refine_diff_density_max         1.789
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         11899
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0370
_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)+(0.0547P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0984
_reflns_number_gt                9154
_reflns_number_total             11899
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0482990si20041203_074918.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               4300789
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.50489(2) 0.362081(13) 0.073961(12) 0.03256(7) Uani 1 1 d . . .
Ag2 Ag 1.12949(2) 0.093449(13) 0.786639(12) 0.03313(7) Uani 1 1 d . . .
S1 S 0.35481(8) 0.14354(4) 0.00592(4) 0.03025(14) Uani 1 1 d . . .
S2 S 1.26598(7) 0.31523(4) 0.84108(4) 0.02867(14) Uani 1 1 d . . .
F1 F 0.0943(2) 0.09275(11) 0.02900(12) 0.0546(5) Uani 1 1 d . . .
F2 F 0.2987(2) 0.05343(13) 0.08286(12) 0.0633(5) Uani 1 1 d . . .
F3 F 0.2047(2) -0.00697(11) -0.04519(12) 0.0642(6) Uani 1 1 d . . .
F4 F 1.2705(3) 0.33703(17) 0.71026(14) 0.0881(8) Uani 1 1 d . . .
F5 F 1.4985(2) 0.35478(13) 0.78963(13) 0.0582(5) Uani 1 1 d . . .
F6 F 1.3428(3) 0.44774(13) 0.81868(19) 0.0930(9) Uani 1 1 d . . .
O1 O 0.4061(2) 0.40940(12) 0.32081(11) 0.0341(4) Uani 1 1 d . . .
O2 O 0.8335(2) 0.36487(11) 0.21102(11) 0.0375(4) Uani 1 1 d . . .
O3 O 0.7123(2) 0.18459(12) 0.64952(11) 0.0369(4) Uani 1 1 d . . .
O4 O 1.2908(2) 0.01554(12) 0.55296(11) 0.0370(4) Uani 1 1 d . . .
O5 O 0.4986(3) 0.10899(15) 0.00064(19) 0.0707(8) Uani 1 1 d . . .
O6 O 0.2637(3) 0.14609(16) -0.06632(13) 0.0651(7) Uani 1 1 d . . .
O7 O 0.3625(3) 0.21909(12) 0.07637(12) 0.0476(5) Uani 1 1 d . . .
O8 O 1.2683(2) 0.22794(11) 0.79119(13) 0.0460(5) Uani 1 1 d . . .
O9 O 1.3715(3) 0.34774(17) 0.91897(13) 0.0625(7) Uani 1 1 d . . .
O10 O 1.1119(2) 0.34150(12) 0.83885(13) 0.0410(5) Uani 1 1 d . . .
N1 N 0.8922(2) 0.11600(13) 0.80215(12) 0.0273(4) Uani 1 1 d . . .
N2 N 1.2934(2) 0.00269(13) 0.74059(12) 0.0278(4) Uani 1 1 d . . .
N3 N 0.3249(2) 0.42877(13) 0.12822(13) 0.0273(4) Uani 1 1 d . . .
N4 N 0.7183(2) 0.32607(13) 0.03636(12) 0.0277(4) Uani 1 1 d . . .
C1 C 0.3141(3) 0.34205(16) 0.31626(15) 0.0290(5) Uani 1 1 d . . .
C2 C 0.2492(3) 0.27055(17) 0.24646(15) 0.0322(6) Uani 1 1 d . . .
H2 H 0.2668 0.2643 0.1960 0.039 Uiso 1 1 calc R . .
C3 C 0.1572(3) 0.20775(17) 0.25149(16) 0.0327(6) Uani 1 1 d . . .
H3 H 0.1133 0.1586 0.2036 0.039 Uiso 1 1 calc R . .
C4 C 0.1278(3) 0.21441(16) 0.32338(15) 0.0295(5) Uani 1 1 d . . .
C5 C 0.1961(3) 0.28613(17) 0.39295(16) 0.0347(6) Uani 1 1 d . . .
H5 H 0.1796 0.2917 0.4435 0.042 Uiso 1 1 calc R . .
C6 C 0.2878(3) 0.34953(16) 0.38999(15) 0.0330(6) Uani 1 1 d . . .
H6 H 0.3330 0.3982 0.4382 0.040 Uiso 1 1 calc R . .
C7 C 0.4364(3) 0.40692(17) 0.24795(16) 0.0328(6) Uani 1 1 d . . .
H7A H 0.4482 0.3483 0.2131 0.039 Uiso 1 1 calc R . .
H7B H 0.5372 0.4420 0.2614 0.039 Uiso 1 1 calc R . .
C8 C 0.3090(3) 0.43770(15) 0.20125(15) 0.0279(5) Uani 1 1 d . . .
C9 C 0.1886(3) 0.47731(17) 0.23322(17) 0.0353(6) Uani 1 1 d . . .
H9 H 0.1787 0.4821 0.2846 0.042 Uiso 1 1 calc R . .
C10 C 0.0833(3) 0.50963(17) 0.18922(17) 0.0375(6) Uani 1 1 d . . .
H10 H 0.0001 0.5372 0.2099 0.045 Uiso 1 1 calc R . .
C11 C 0.1011(3) 0.50123(16) 0.11445(17) 0.0332(6) Uani 1 1 d . . .
H11 H 0.0304 0.5232 0.0832 0.040 Uiso 1 1 calc R . .
C12 C 0.2221(3) 0.46073(15) 0.08609(16) 0.0320(6) Uani 1 1 d . . .
H12 H 0.2335 0.4551 0.0347 0.038 Uiso 1 1 calc R . .
C13 C 0.7434(3) 0.33937(16) -0.02639(16) 0.0314(6) Uani 1 1 d . . .
H13 H 0.6654 0.3625 -0.0531 0.038 Uiso 1 1 calc R . .
C14 C 0.8778(3) 0.32098(16) -0.05385(16) 0.0342(6) Uani 1 1 d . . .
H14 H 0.8914 0.3312 -0.0986 0.041 Uiso 1 1 calc R . .
C15 C 0.9920(3) 0.28749(16) -0.01543(17) 0.0360(6) Uani 1 1 d . . .
H15 H 1.0853 0.2739 -0.0333 0.043 Uiso 1 1 calc R . .
C16 C 0.9674(3) 0.27429(16) 0.04961(17) 0.0339(6) Uani 1 1 d . . .
H16 H 1.0448 0.2519 0.0775 0.041 Uiso 1 1 calc R . .
C17 C 0.8299(3) 0.29374(15) 0.07428(15) 0.0283(5) Uani 1 1 d . . .
C18 C 0.8012(3) 0.28258(16) 0.14608(15) 0.0311(6) Uani 1 1 d . . .
H18A H 0.6908 0.2590 0.1350 0.037 Uiso 1 1 calc R . .
H18B H 0.8717 0.2442 0.1596 0.037 Uiso 1 1 calc R . .
C19 C 0.8163(3) 0.37251(16) 0.28527(15) 0.0301(5) Uani 1 1 d . . .
C20 C 0.7701(3) 0.30764(17) 0.30269(16) 0.0323(6) Uani 1 1 d . . .
H20 H 0.7514 0.2514 0.2623 0.039 Uiso 1 1 calc R . .
C21 C 0.7511(3) 0.32480(16) 0.37959(16) 0.0349(6) Uani 1 1 d . . .
H21 H 0.7199 0.2796 0.3912 0.042 Uiso 1 1 calc R . .
C22 C 0.7763(3) 0.40599(16) 0.43975(15) 0.0314(6) Uani 1 1 d . . .
C23 C 0.8274(3) 0.47062(17) 0.42107(16) 0.0358(6) Uani 1 1 d . . .
H23 H 0.8488 0.5268 0.4616 0.043 Uiso 1 1 calc R . .
C24 C 0.8472(3) 0.45423(17) 0.34515(16) 0.0351(6) Uani 1 1 d . . .
H24 H 0.8821 0.4989 0.3337 0.042 Uiso 1 1 calc R . .
C25 C 0.7430(4) 0.42822(17) 0.52213(16) 0.0375(6) Uani 1 1 d . . .
H25A H 0.8241 0.4742 0.5630 0.045 Uiso 1 1 calc R . .
H25B H 0.6404 0.4508 0.5213 0.045 Uiso 1 1 calc R . .
C26 C 0.7387(3) 0.35846(16) 0.55067(15) 0.0324(6) Uani 1 1 d . . .
C27 C 0.8753(3) 0.33497(16) 0.58505(16) 0.0339(6) Uani 1 1 d . . .
H27 H 0.9737 0.3594 0.5860 0.041 Uiso 1 1 calc R . .
C28 C 0.8729(3) 0.27663(16) 0.61828(15) 0.0312(6) Uani 1 1 d . . .
H28 H 0.9686 0.2619 0.6419 0.037 Uiso 1 1 calc R . .
C29 C 0.7310(3) 0.24045(16) 0.61662(15) 0.0313(6) Uani 1 1 d . . .
C30 C 0.5922(3) 0.26010(19) 0.57932(18) 0.0431(7) Uani 1 1 d . . .
H30 H 0.4938 0.2336 0.5759 0.052 Uiso 1 1 calc R . .
C31 C 0.5980(3) 0.3185(2) 0.54707(18) 0.0436(7) Uani 1 1 d . . .
H31 H 0.5023 0.3316 0.5216 0.052 Uiso 1 1 calc R . .
C32 C 0.8455(3) 0.17792(17) 0.70533(16) 0.0319(6) Uani 1 1 d . . .
H32A H 0.9116 0.2330 0.7359 0.038 Uiso 1 1 calc R . .
H32B H 0.9097 0.1362 0.6759 0.038 Uiso 1 1 calc R . .
C33 C 0.7875(3) 0.15053(15) 0.76267(15) 0.0276(5) Uani 1 1 d . . .
C34 C 0.6411(3) 0.16405(16) 0.77715(16) 0.0310(5) Uani 1 1 d . . .
H34 H 0.5695 0.1874 0.7477 0.037 Uiso 1 1 calc R . .
C35 C 0.5990(3) 0.14322(16) 0.83514(17) 0.0336(6) Uani 1 1 d . . .
H35 H 0.4996 0.1535 0.8471 0.040 Uiso 1 1 calc R . .
C36 C 0.7047(3) 0.10719(16) 0.87521(16) 0.0336(6) Uani 1 1 d . . .
H36 H 0.6784 0.0913 0.9145 0.040 Uiso 1 1 calc R . .
C37 C 0.8485(3) 0.09475(15) 0.85725(16) 0.0307(6) Uani 1 1 d . . .
H37 H 0.9205 0.0700 0.8851 0.037 Uiso 1 1 calc R . .
C38 C 1.3607(3) -0.04015(16) 0.78229(16) 0.0315(6) Uani 1 1 d . . .
H38 H 1.3474 -0.0253 0.8353 0.038 Uiso 1 1 calc R . .
C39 C 1.4486(3) -0.10480(17) 0.75171(18) 0.0364(6) Uani 1 1 d . . .
H39 H 1.4945 -0.1337 0.7831 0.044 Uiso 1 1 calc R . .
C40 C 1.4685(3) -0.12659(17) 0.67497(18) 0.0374(6) Uani 1 1 d . . .
H40 H 1.5278 -0.1711 0.6523 0.045 Uiso 1 1 calc R . .
C41 C 1.4006(3) -0.08260(16) 0.63120(17) 0.0349(6) Uani 1 1 d . . .
H41 H 1.4121 -0.0968 0.5779 0.042 Uiso 1 1 calc R . .
C42 C 1.3156(3) -0.01746(15) 0.66633(15) 0.0288(5) Uani 1 1 d . . .
C43 C 1.2398(3) 0.03537(16) 0.62515(15) 0.0311(6) Uani 1 1 d . . .
H43A H 1.1239 0.0235 0.6120 0.037 Uiso 1 1 calc R . .
H43B H 1.2702 0.0958 0.6614 0.037 Uiso 1 1 calc R . .
C44 C 1.2241(3) 0.05228(16) 0.50320(16) 0.0316(6) Uani 1 1 d . . .
C45 C 1.1141(3) 0.10930(17) 0.51897(17) 0.0367(6) Uani 1 1 d . . .
H45 H 1.0833 0.1275 0.5685 0.044 Uiso 1 1 calc R . .
C46 C 1.0499(3) 0.13930(17) 0.46165(17) 0.0361(6) Uani 1 1 d . . .
H46 H 0.9736 0.1775 0.4723 0.043 Uiso 1 1 calc R . .
C47 C 1.0942(3) 0.11500(16) 0.38920(16) 0.0310(6) Uani 1 1 d . . .
C48 C 1.2073(3) 0.05971(16) 0.37592(16) 0.0329(6) Uani 1 1 d . . .
H48 H 1.2410 0.0430 0.3272 0.039 Uiso 1 1 calc R . .
C49 C 1.2718(3) 0.02851(16) 0.43149(16) 0.0323(6) Uani 1 1 d . . .
H49 H 1.3488 -0.0092 0.4209 0.039 Uiso 1 1 calc R . .
C50 C 1.0225(3) 0.14677(17) 0.32634(17) 0.0340(6) Uani 1 1 d . . .
H50A H 0.9236 0.1693 0.3376 0.041 Uiso 1 1 calc R . .
H50B H 0.9953 0.0987 0.2724 0.041 Uiso 1 1 calc R . .
C51 C 0.2331(3) 0.06680(17) 0.01935(17) 0.0360(6) Uani 1 1 d . . .
C52 C 1.3484(3) 0.36650(19) 0.7875(2) 0.0430(7) 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
N4 Ag1 N3 165.70(8) . . ?
N1 Ag2 N2 148.45(8) . . ?
N1 Ag2 O6 96.70(8) . 1_656 ?
N2 Ag2 O6 97.08(8) . 1_656 ?
N1 Ag2 O8 108.85(7) . . ?
N2 Ag2 O8 100.18(7) . . ?
O6 Ag2 O8 86.63(8) 1_656 . ?
O5 S1 O6 116.02(17) . . ?
O5 S1 O7 115.32(16) . . ?
O6 S1 O7 113.12(15) . . ?
O5 S1 C51 104.07(14) . . ?
O6 S1 C51 102.51(14) . . ?
O7 S1 C51 103.51(12) . . ?
O9 S2 O10 115.17(14) . . ?
O9 S2 O8 115.72(15) . . ?
O10 S2 O8 114.65(13) . . ?
O9 S2 C52 103.70(15) . . ?
O10 S2 C52 103.24(13) . . ?
O8 S2 C52 101.70(13) . . ?
C1 O1 C7 118.1(2) . . ?
C19 O2 C18 117.6(2) . . ?
C29 O3 C32 117.4(2) . . ?
C44 O4 C43 117.15(19) . . ?
S1 O6 Ag2 157.70(17) . 1_454 ?
S2 O8 Ag2 130.79(11) . . ?
C37 N1 C33 117.6(2) . . ?
C37 N1 Ag2 116.45(16) . . ?
C33 N1 Ag2 125.98(16) . . ?
C38 N2 C42 118.1(2) . . ?
C38 N2 Ag2 120.86(17) . . ?
C42 N2 Ag2 120.69(16) . . ?
C12 N3 C8 118.4(2) . . ?
C12 N3 Ag1 118.56(16) . . ?
C8 N3 Ag1 122.98(16) . . ?
C13 N4 C17 118.3(2) . . ?
C13 N4 Ag1 118.12(16) . . ?
C17 N4 Ag1 123.58(16) . . ?
O1 C1 C2 125.6(2) . . ?
O1 C1 C6 114.8(2) . . ?
C2 C1 C6 119.6(2) . . ?
C1 C2 C3 118.9(2) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C4 C3 C2 122.5(2) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C3 C4 C5 117.7(2) . . ?
C3 C4 C50 121.2(2) . 1_455 ?
C5 C4 C50 121.1(2) . 1_455 ?
C6 C5 C4 121.3(2) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C1 120.1(2) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
O1 C7 C8 113.4(2) . . ?
O1 C7 H7A 108.9 . . ?
C8 C7 H7A 108.9 . . ?
O1 C7 H7B 108.9 . . ?
C8 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
N3 C8 C9 122.0(2) . . ?
N3 C8 C7 115.4(2) . . ?
C9 C8 C7 122.4(2) . . ?
C10 C9 C8 119.0(2) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C9 C10 C11 118.9(2) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C12 C11 C10 119.1(2) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
N3 C12 C11 122.5(2) . . ?
N3 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
N4 C13 C14 122.9(2) . . ?
N4 C13 H13 118.6 . . ?
C14 C13 H13 118.6 . . ?
C13 C14 C15 119.0(2) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C16 C15 C14 118.4(2) . . ?
C16 C15 H15 120.8 . . ?
C14 C15 H15 120.8 . . ?
C15 C16 C17 120.0(2) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
N4 C17 C16 121.5(2) . . ?
N4 C17 C18 117.0(2) . . ?
C16 C17 C18 121.5(2) . . ?
O2 C18 C17 105.6(2) . . ?
O2 C18 H18A 110.6 . . ?
C17 C18 H18A 110.6 . . ?
O2 C18 H18B 110.6 . . ?
C17 C18 H18B 110.6 . . ?
H18A C18 H18B 108.8 . . ?
C20 C19 O2 125.6(2) . . ?
C20 C19 C24 119.8(2) . . ?
O2 C19 C24 114.5(2) . . ?
C19 C20 C21 119.6(2) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C22 C21 C20 121.8(2) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C21 C22 C23 117.4(2) . . ?
C21 C22 C25 123.3(2) . . ?
C23 C22 C25 119.2(2) . . ?
C24 C23 C22 121.2(2) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C19 120.1(2) . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
C26 C25 C22 117.4(2) . . ?
C26 C25 H25A 107.9 . . ?
C22 C25 H25A 107.9 . . ?
C26 C25 H25B 107.9 . . ?
C22 C25 H25B 107.9 . . ?
H25A C25 H25B 107.2 . . ?
C27 C26 C31 117.1(2) . . ?
C27 C26 C25 121.4(2) . . ?
C31 C26 C25 121.4(3) . . ?
C26 C27 C28 122.0(2) . . ?
C26 C27 H27 119.0 . . ?
C28 C27 H27 119.0 . . ?
C29 C28 C27 119.5(2) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
O3 C29 C28 125.3(2) . . ?
O3 C29 C30 115.0(2) . . ?
C28 C29 C30 119.7(2) . . ?
C31 C30 C29 119.5(3) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C26 C31 C30 122.1(3) . . ?
C26 C31 H31 119.0 . . ?
C30 C31 H31 119.0 . . ?
O3 C32 C33 108.3(2) . . ?
O3 C32 H32A 110.0 . . ?
C33 C32 H32A 110.0 . . ?
O3 C32 H32B 110.0 . . ?
C33 C32 H32B 110.0 . . ?
H32A C32 H32B 108.4 . . ?
N1 C33 C34 122.3(2) . . ?
N1 C33 C32 115.5(2) . . ?
C34 C33 C32 122.1(2) . . ?
C33 C34 C35 119.4(2) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C36 C35 C34 118.6(2) . . ?
C36 C35 H35 120.7 . . ?
C34 C35 H35 120.7 . . ?
C37 C36 C35 118.9(2) . . ?
C37 C36 H36 120.5 . . ?
C35 C36 H36 120.5 . . ?
N1 C37 C36 123.2(2) . . ?
N1 C37 H37 118.4 . . ?
C36 C37 H37 118.4 . . ?
N2 C38 C39 123.0(2) . . ?
N2 C38 H38 118.5 . . ?
C39 C38 H38 118.5 . . ?
C40 C39 C38 118.8(3) . . ?
C40 C39 H39 120.6 . . ?
C38 C39 H39 120.6 . . ?
C39 C40 C41 119.0(2) . . ?
C39 C40 H40 120.5 . . ?
C41 C40 H40 120.5 . . ?
C40 C41 C42 119.1(3) . . ?
C40 C41 H41 120.5 . . ?
C42 C41 H41 120.5 . . ?
N2 C42 C41 122.0(2) . . ?
N2 C42 C43 114.4(2) . . ?
C41 C42 C43 123.6(2) . . ?
O4 C43 C42 108.3(2) . . ?
O4 C43 H43A 110.0 . . ?
C42 C43 H43A 110.0 . . ?
O4 C43 H43B 110.0 . . ?
C42 C43 H43B 110.0 . . ?
H43A C43 H43B 108.4 . . ?
O4 C44 C49 115.5(2) . . ?
O4 C44 C45 125.1(2) . . ?
C49 C44 C45 119.4(2) . . ?
C46 C45 C44 119.5(2) . . ?
C46 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?
C47 C46 C45 121.8(2) . . ?
C47 C46 H46 119.1 . . ?
C45 C46 H46 119.1 . . ?
C46 C47 C48 117.6(2) . . ?
C46 C47 C50 121.7(2) . . ?
C48 C47 C50 120.7(2) . . ?
C49 C48 C47 121.7(2) . . ?
C49 C48 H48 119.1 . . ?
C47 C48 H48 119.1 . . ?
C48 C49 C44 120.0(2) . . ?
C48 C49 H49 120.0 . . ?
C44 C49 H49 120.0 . . ?
C47 C50 C4 114.4(2) . 1_655 ?
C47 C50 H50A 108.7 . . ?
C4 C50 H50A 108.7 1_655 . ?
C47 C50 H50B 108.7 . . ?
C4 C50 H50B 108.7 1_655 . ?
H50A C50 H50B 107.6 . . ?
F2 C51 F1 107.1(2) . . ?
F2 C51 F3 107.8(2) . . ?
F1 C51 F3 107.1(2) . . ?
F2 C51 S1 112.4(2) . . ?
F1 C51 S1 111.13(18) . . ?
F3 C51 S1 111.11(19) . . ?
F6 C52 F4 106.8(3) . . ?
F6 C52 F5 107.1(2) . . ?
F4 C52 F5 107.6(3) . . ?
F6 C52 S2 112.1(2) . . ?
F4 C52 S2 111.5(2) . . ?
F5 C52 S2 111.6(2) . . ?
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 N4 2.159(2) . ?
Ag1 N3 2.168(2) . ?
Ag2 N1 2.188(2) . ?
Ag2 N2 2.204(2) . ?
Ag2 O6 2.498(2) 1_656 ?
Ag2 O8 2.5900(19) . ?
S1 O5 1.416(2) . ?
S1 O6 1.424(2) . ?
S1 O7 1.426(2) . ?
S1 C51 1.827(3) . ?
S2 O9 1.417(2) . ?
S2 O10 1.4340(19) . ?
S2 O8 1.4354(19) . ?
S2 C52 1.827(3) . ?
F1 C51 1.332(3) . ?
F2 C51 1.309(3) . ?
F3 C51 1.333(3) . ?
F4 C52 1.326(4) . ?
F5 C52 1.331(3) . ?
F6 C52 1.307(4) . ?
O1 C1 1.378(3) . ?
O1 C7 1.423(3) . ?
O2 C19 1.376(3) . ?
O2 C18 1.430(3) . ?
O3 C29 1.370(3) . ?
O3 C32 1.424(3) . ?
O4 C44 1.367(3) . ?
O4 C43 1.422(3) . ?
O6 Ag2 2.498(2) 1_454 ?
N1 C37 1.346(3) . ?
N1 C33 1.353(3) . ?
N2 C38 1.340(3) . ?
N2 C42 1.343(3) . ?
N3 C12 1.343(3) . ?
N3 C8 1.344(3) . ?
N4 C13 1.341(3) . ?
N4 C17 1.348(3) . ?
C1 C2 1.384(4) . ?
C1 C6 1.397(4) . ?
C2 C3 1.396(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.378(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(4) . ?
C4 C50 1.513(4) 1_455 ?
C5 C6 1.384(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.506(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.387(3) . ?
C9 C10 1.380(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.384(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.372(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.379(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.380(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.498(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.376(3) . ?
C19 C24 1.388(4) . ?
C20 C21 1.389(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.385(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.402(4) . ?
C22 C25 1.520(4) . ?
C23 C24 1.376(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.517(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.381(4) . ?
C26 C31 1.383(4) . ?
C27 C28 1.392(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.376(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.386(4) . ?
C30 C31 1.383(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.506(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.376(3) . ?
C34 C35 1.386(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.382(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.375(4) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.380(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.375(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.385(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.389(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.501(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C49 1.391(3) . ?
C44 C45 1.392(4) . ?
C45 C46 1.389(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.388(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.390(3) . ?
C47 C50 1.512(4) . ?
C48 C49 1.377(4) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C4 1.513(4) 1_655 ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
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
O5 S1 O6 Ag2 47.6(5) . . . 1_454 ?
O7 S1 O6 Ag2 -175.9(4) . . . 1_454 ?
C51 S1 O6 Ag2 -65.1(4) . . . 1_454 ?
O9 S2 O8 Ag2 83.01(19) . . . . ?
O10 S2 O8 Ag2 -54.8(2) . . . . ?
C52 S2 O8 Ag2 -165.39(16) . . . . ?
N1 Ag2 O8 S2 39.47(19) . . . . ?
N2 Ag2 O8 S2 -153.06(17) . . . . ?
O6 Ag2 O8 S2 -56.46(18) 1_656 . . . ?
N2 Ag2 N1 C37 72.7(2) . . . . ?
O6 Ag2 N1 C37 -42.68(19) 1_656 . . . ?
O8 Ag2 N1 C37 -131.39(18) . . . . ?
N2 Ag2 N1 C33 -108.6(2) . . . . ?
O6 Ag2 N1 C33 136.0(2) 1_656 . . . ?
O8 Ag2 N1 C33 47.3(2) . . . . ?
N1 Ag2 N2 C38 -80.1(2) . . . . ?
O6 Ag2 N2 C38 35.2(2) 1_656 . . . ?
O8 Ag2 N2 C38 122.99(19) . . . . ?
N1 Ag2 N2 C42 93.0(2) . . . . ?
O6 Ag2 N2 C42 -151.76(18) 1_656 . . . ?
O8 Ag2 N2 C42 -63.93(19) . . . . ?
N4 Ag1 N3 C12 93.5(3) . . . . ?
N4 Ag1 N3 C8 -88.2(4) . . . . ?
N3 Ag1 N4 C13 -83.6(4) . . . . ?
N3 Ag1 N4 C17 94.0(4) . . . . ?
C7 O1 C1 C2 0.9(3) . . . . ?
C7 O1 C1 C6 -179.2(2) . . . . ?
O1 C1 C2 C3 -179.5(2) . . . . ?
C6 C1 C2 C3 0.6(4) . . . . ?
C1 C2 C3 C4 0.4(4) . . . . ?
C2 C3 C4 C5 -1.4(4) . . . . ?
C2 C3 C4 C50 177.6(2) . . . 1_455 ?
C3 C4 C5 C6 1.4(4) . . . . ?
C50 C4 C5 C6 -177.6(2) 1_455 . . . ?
C4 C5 C6 C1 -0.4(4) . . . . ?
O1 C1 C6 C5 179.5(2) . . . . ?
C2 C1 C6 C5 -0.6(4) . . . . ?
C1 O1 C7 C8 85.0(3) . . . . ?
C12 N3 C8 C9 1.2(4) . . . . ?
Ag1 N3 C8 C9 -177.02(19) . . . . ?
C12 N3 C8 C7 -175.0(2) . . . . ?
Ag1 N3 C8 C7 6.8(3) . . . . ?
O1 C7 C8 N3 -173.7(2) . . . . ?
O1 C7 C8 C9 10.1(4) . . . . ?
N3 C8 C9 C10 -1.0(4) . . . . ?
C7 C8 C9 C10 174.9(3) . . . . ?
C8 C9 C10 C11 0.2(4) . . . . ?
C9 C10 C11 C12 0.3(4) . . . . ?
C8 N3 C12 C11 -0.6(4) . . . . ?
Ag1 N3 C12 C11 177.6(2) . . . . ?
C10 C11 C12 N3 -0.1(4) . . . . ?
C17 N4 C13 C14 0.4(4) . . . . ?
Ag1 N4 C13 C14 178.08(19) . . . . ?
N4 C13 C14 C15 -0.1(4) . . . . ?
C13 C14 C15 C16 -0.5(4) . . . . ?
C14 C15 C16 C17 0.7(4) . . . . ?
C13 N4 C17 C16 -0.1(4) . . . . ?
Ag1 N4 C17 C16 -177.72(18) . . . . ?
C13 N4 C17 C18 177.8(2) . . . . ?
Ag1 N4 C17 C18 0.2(3) . . . . ?
C15 C16 C17 N4 -0.4(4) . . . . ?
C15 C16 C17 C18 -178.2(2) . . . . ?
C19 O2 C18 C17 -179.8(2) . . . . ?
N4 C17 C18 O2 -76.8(3) . . . . ?
C16 C17 C18 O2 101.2(3) . . . . ?
C18 O2 C19 C20 -0.2(4) . . . . ?
C18 O2 C19 C24 -179.1(2) . . . . ?
O2 C19 C20 C21 -177.2(2) . . . . ?
C24 C19 C20 C21 1.6(4) . . . . ?
C19 C20 C21 C22 0.5(4) . . . . ?
C20 C21 C22 C23 -2.2(4) . . . . ?
C20 C21 C22 C25 174.5(3) . . . . ?
C21 C22 C23 C24 1.9(4) . . . . ?
C25 C22 C23 C24 -174.9(3) . . . . ?
C22 C23 C24 C19 0.1(4) . . . . ?
C20 C19 C24 C23 -1.8(4) . . . . ?
O2 C19 C24 C23 177.1(2) . . . . ?
C21 C22 C25 C26 22.3(4) . . . . ?
C23 C22 C25 C26 -161.1(3) . . . . ?
C22 C25 C26 C27 80.9(3) . . . . ?
C22 C25 C26 C31 -102.4(3) . . . . ?
C31 C26 C27 C28 -3.0(4) . . . . ?
C25 C26 C27 C28 173.9(2) . . . . ?
C26 C27 C28 C29 0.5(4) . . . . ?
C32 O3 C29 C28 15.3(4) . . . . ?
C32 O3 C29 C30 -164.7(2) . . . . ?
C27 C28 C29 O3 -177.6(2) . . . . ?
C27 C28 C29 C30 2.4(4) . . . . ?
O3 C29 C30 C31 177.4(3) . . . . ?
C28 C29 C30 C31 -2.6(4) . . . . ?
C27 C26 C31 C30 2.7(4) . . . . ?
C25 C26 C31 C30 -174.2(3) . . . . ?
C29 C30 C31 C26 0.0(5) . . . . ?
C29 O3 C32 C33 152.4(2) . . . . ?
C37 N1 C33 C34 0.0(4) . . . . ?
Ag2 N1 C33 C34 -178.73(19) . . . . ?
C37 N1 C33 C32 176.5(2) . . . . ?
Ag2 N1 C33 C32 -2.2(3) . . . . ?
O3 C32 C33 N1 160.0(2) . . . . ?
O3 C32 C33 C34 -23.5(3) . . . . ?
N1 C33 C34 C35 1.2(4) . . . . ?
C32 C33 C34 C35 -175.1(2) . . . . ?
C33 C34 C35 C36 -1.7(4) . . . . ?
C34 C35 C36 C37 1.2(4) . . . . ?
C33 N1 C37 C36 -0.6(4) . . . . ?
Ag2 N1 C37 C36 178.2(2) . . . . ?
C35 C36 C37 N1 0.0(4) . . . . ?
C42 N2 C38 C39 -1.4(4) . . . . ?
Ag2 N2 C38 C39 171.9(2) . . . . ?
N2 C38 C39 C40 0.0(4) . . . . ?
C38 C39 C40 C41 0.4(4) . . . . ?
C39 C40 C41 C42 0.5(4) . . . . ?
C38 N2 C42 C41 2.3(4) . . . . ?
Ag2 N2 C42 C41 -170.91(19) . . . . ?
C38 N2 C42 C43 -178.3(2) . . . . ?
Ag2 N2 C42 C43 8.4(3) . . . . ?
C40 C41 C42 N2 -1.9(4) . . . . ?
C40 C41 C42 C43 178.8(2) . . . . ?
C44 O4 C43 C42 174.7(2) . . . . ?
N2 C42 C43 O4 171.9(2) . . . . ?
C41 C42 C43 O4 -8.8(3) . . . . ?
C43 O4 C44 C49 -177.3(2) . . . . ?
C43 O4 C44 C45 2.1(4) . . . . ?
O4 C44 C45 C46 -177.1(3) . . . . ?
C49 C44 C45 C46 2.2(4) . . . . ?
C44 C45 C46 C47 -1.1(4) . . . . ?
C45 C46 C47 C48 -0.6(4) . . . . ?
C45 C46 C47 C50 179.1(3) . . . . ?
C46 C47 C48 C49 1.2(4) . . . . ?
C50 C47 C48 C49 -178.6(2) . . . . ?
C47 C48 C49 C44 -0.1(4) . . . . ?
O4 C44 C49 C48 177.7(2) . . . . ?
C45 C44 C49 C48 -1.6(4) . . . . ?
C46 C47 C50 C4 103.7(3) . . . 1_655 ?
C48 C47 C50 C4 -76.5(3) . . . 1_655 ?
O5 S1 C51 F2 57.2(3) . . . . ?
O6 S1 C51 F2 178.5(2) . . . . ?
O7 S1 C51 F2 -63.7(2) . . . . ?
O5 S1 C51 F1 177.2(2) . . . . ?
O6 S1 C51 F1 -61.5(2) . . . . ?
O7 S1 C51 F1 56.3(2) . . . . ?
O5 S1 C51 F3 -63.6(2) . . . . ?
O6 S1 C51 F3 57.7(2) . . . . ?
O7 S1 C51 F3 175.5(2) . . . . ?
O9 S2 C52 F6 -65.9(3) . . . . ?
O10 S2 C52 F6 54.5(3) . . . . ?
O8 S2 C52 F6 173.6(2) . . . . ?
O9 S2 C52 F4 174.4(2) . . . . ?
O10 S2 C52 F4 -65.1(3) . . . . ?
O8 S2 C52 F4 54.0(3) . . . . ?
O9 S2 C52 F5 54.1(3) . . . . ?
O10 S2 C52 F5 174.6(2) . . . . ?
O8 S2 C52 F5 -66.3(2) . . . . ?
