#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:17:29 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178944 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/73/4117302.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_4117302
loop_
_publ_author_name
'Cai-Yan Gao'
'Liang Zhao'
'Mei-Xiang Wang'
_publ_section_title
;
 Stabilization of a Reactive Polynuclear Silver Carbide Cluster through
 the Encapsulation within a Supramolecular Cage
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              824
_journal_page_last               827
_journal_paper_doi               10.1021/ja209729h
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety
'[{Ag5(C2)(Py6)2}(CF3SO3)3]0.7[{Ag6(C2)(Py6)2}(CF3SO3)4]0.3'
_chemical_formula_sum            'C77.32 H72 Ag5.29 F9.95 N24 O10.95 S3.32'
_chemical_formula_weight         2378.82
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 97.50(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.612(3)
_cell_length_b                   38.593(8)
_cell_length_c                   17.636(4)
_cell_measurement_reflns_used    21407
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.0225
_cell_measurement_theta_min      1.1646
_cell_volume                     9185(4)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELX97 (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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_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  0.0581
_diffrn_reflns_av_sigmaI/netI    0.0748
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            43483
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    1.272
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7739
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_description       Block
_exptl_crystal_F_000             4731
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.436
_refine_diff_density_min         -1.139
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1252
_refine_ls_number_reflns         16093
_refine_ls_number_restraints     174
_refine_ls_restrained_S_all      1.199
_refine_ls_R_factor_all          0.1334
_refine_ls_R_factor_gt           0.1143
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1037P)²+82.9689P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2720
_refine_ls_wR_factor_ref         0.2852
_reflns_number_gt                13284
_reflns_number_total             16093
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja209729h_si_002_3.cif
_cod_data_source_block           Complex3
_cod_original_cell_volume        9186(3)
_cod_database_code               4117302
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.20391(7) 0.15887(2) 0.25469(6) 0.0512(3) Uani 1 1 d . . .
Ag2 Ag 0.07911(8) 0.11325(2) 0.12570(5) 0.0542(3) Uani 1 1 d . . .
Ag3 Ag 0.13542(9) 0.07053(3) 0.29174(6) 0.0623(3) Uani 1 1 d . . .
Ag4 Ag -0.09633(7) 0.07037(2) 0.23085(6) 0.0521(3) Uani 1 1 d . . .
Ag5 Ag -0.04960(11) 0.15934(3) 0.29738(8) 0.0507(5) Uani 0.689(4) 1 d P . .
Ag5A Ag -0.0958(2) 0.15521(8) 0.21945(19) 0.0488(10) Uani 0.301(3) 1 d P . .
Ag5B Ag 0.0407(3) 0.14834(9) 0.36751(19) 0.0635(13) Uani 0.301(3) 1 d P . .
C1 C 0.0094(9) 0.1093(3) 0.2380(6) 0.044(3) Uani 1 1 d . . .
C2 C 0.0823(9) 0.1266(3) 0.2579(6) 0.038(2) Uani 1 1 d . . .
N1 N 0.1722(8) 0.1142(3) 0.0305(5) 0.050(3) Uani 1 1 d . . .
C3 C 0.1994(10) 0.0835(4) 0.0040(7) 0.059(4) Uani 1 1 d . . .
C4 C 0.2689(13) 0.0817(5) -0.0467(8) 0.084(5) Uani 1 1 d . . .
H4A H 0.2898 0.0604 -0.0635 0.101 Uiso 1 1 calc R . .
C5 C 0.3061(12) 0.1120(5) -0.0716(9) 0.087(6) Uani 1 1 d . . .
H5A H 0.3534 0.1112 -0.1052 0.105 Uiso 1 1 calc R . .
C6 C 0.2747(10) 0.1438(4) -0.0479(7) 0.064(4) Uani 1 1 d . . .
H6A H 0.2987 0.1644 -0.0658 0.077 Uiso 1 1 calc R . .
C7 C 0.2061(10) 0.1439(4) 0.0037(7) 0.056(3) Uani 1 1 d . . .
N2 N 0.1758(8) 0.1742(3) 0.0357(6) 0.054(3) Uani 1 1 d . . .
C8 C 0.2333(10) 0.2056(4) 0.0319(9) 0.070(4) Uani 1 1 d . . .
H8A H 0.2983 0.1998 0.0205 0.106 Uiso 1 1 calc R . .
H8B H 0.2385 0.2174 0.0803 0.106 Uiso 1 1 calc R . .
H8C H 0.2011 0.2204 -0.0074 0.106 Uiso 1 1 calc R . .
N3 N 0.0643(7) 0.1993(2) 0.1084(5) 0.043(2) Uani 1 1 d . . .
C9 C 0.0776(8) 0.1777(3) 0.0522(6) 0.043(3) Uani 1 1 d . . .
C10 C -0.0003(10) 0.1609(3) 0.0091(7) 0.049(3) Uani 1 1 d . . .
H10A H 0.0119 0.1457 -0.0295 0.058 Uiso 1 1 calc R . .
C11 C -0.0978(9) 0.1668(3) 0.0236(6) 0.045(3) Uani 1 1 d . . .
H11A H -0.1513 0.1557 -0.0045 0.054 Uiso 1 1 calc R . .
C12 C -0.1108(9) 0.1901(3) 0.0819(7) 0.044(3) Uani 1 1 d . . .
H12A H -0.1740 0.1956 0.0928 0.053 Uiso 1 1 calc R . .
C13 C -0.0264(9) 0.2051(3) 0.1240(6) 0.043(3) Uani 1 1 d . . .
N4 N -0.0369(7) 0.2297(2) 0.1807(6) 0.049(2) Uani 1 1 d . . .
C14 C 0.0318(11) 0.2589(3) 0.1847(8) 0.061(4) Uani 1 1 d . . .
H14A H 0.0898 0.2523 0.1624 0.091 Uiso 1 1 calc R . .
H14B H 0.0506 0.2653 0.2372 0.091 Uiso 1 1 calc R . .
H14C H 0.0004 0.2782 0.1571 0.091 Uiso 1 1 calc R . .
N5 N -0.1636(8) 0.2033(2) 0.2387(6) 0.050(2) Uani 1 1 d . . .
C15 C -0.1259(9) 0.2334(3) 0.2133(7) 0.049(3) Uani 1 1 d . . .
C16 C -0.1694(10) 0.2651(3) 0.2229(8) 0.057(3) Uani 1 1 d . . .
H16A H -0.1429 0.2853 0.2052 0.069 Uiso 1 1 calc R . .
C17 C -0.2509(11) 0.2662(3) 0.2582(8) 0.059(3) Uani 1 1 d . . .
H17A H -0.2793 0.2875 0.2671 0.071 Uiso 1 1 calc R . .
C18 C -0.2926(10) 0.2368(3) 0.2812(7) 0.050(3) Uani 1 1 d . . .
H18A H -0.3492 0.2381 0.3054 0.060 Uiso 1 1 calc R . .
C19 C -0.2516(9) 0.2051(3) 0.2690(7) 0.049(3) Uani 1 1 d . . .
N6 N -0.2876(8) 0.1736(3) 0.2913(6) 0.057(3) Uani 1 1 d . . .
C20 C -0.3567(12) 0.1740(4) 0.3484(8) 0.070(4) Uani 1 1 d . . .
H20A H -0.3750 0.1506 0.3592 0.105 Uiso 1 1 calc R . .
H20B H -0.4149 0.1868 0.3288 0.105 Uiso 1 1 calc R . .
H20C H -0.3255 0.1847 0.3944 0.105 Uiso 1 1 calc R . .
N7 N -0.2966(7) 0.1135(2) 0.2811(6) 0.045(2) Uani 1 1 d . . .
C21 C -0.2907(8) 0.1438(3) 0.2440(7) 0.045(3) Uani 1 1 d . . .
C22 C -0.2908(8) 0.1464(3) 0.1657(7) 0.048(3) Uani 1 1 d . . .
H22A H -0.2875 0.1678 0.1420 0.058 Uiso 1 1 calc R . .
C23 C -0.2959(8) 0.1161(3) 0.1240(7) 0.048(3) Uani 1 1 d . . .
H23A H -0.2930 0.1168 0.0716 0.058 Uiso 1 1 calc R . .
C24 C -0.3053(9) 0.0847(3) 0.1606(8) 0.050(3) Uani 1 1 d . . .
H24A H -0.3122 0.0641 0.1331 0.060 Uiso 1 1 calc R . .
C25 C -0.3040(9) 0.0849(3) 0.2372(8) 0.050(3) Uani 1 1 d . . .
N8 N -0.3119(8) 0.0536(3) 0.2779(6) 0.057(3) Uani 1 1 d . . .
C26 C -0.3857(11) 0.0529(4) 0.3341(10) 0.075(4) Uani 1 1 d . . .
H26A H -0.3878 0.0300 0.3554 0.112 Uiso 1 1 calc R . .
H26B H -0.4500 0.0589 0.3085 0.112 Uiso 1 1 calc R . .
H26C H -0.3665 0.0692 0.3743 0.112 Uiso 1 1 calc R . .
N9 N -0.1886(8) 0.0240(2) 0.2240(6) 0.051(2) Uani 1 1 d . . .
C27 C -0.2706(10) 0.0224(3) 0.2577(7) 0.050(3) Uani 1 1 d . . .
C28 C -0.3127(11) -0.0095(4) 0.2731(10) 0.075(4) Uani 1 1 d . . .
H28A H -0.3698 -0.0103 0.2968 0.090 Uiso 1 1 calc R . .
C29 C -0.2697(12) -0.0394(4) 0.2532(10) 0.077(5) Uani 1 1 d . . .
H29A H -0.2945 -0.0607 0.2661 0.092 Uiso 1 1 calc R . .
C30 C -0.1884(12) -0.0376(3) 0.2136(8) 0.065(4) Uani 1 1 d . . .
H30A H -0.1607 -0.0576 0.1960 0.078 Uiso 1 1 calc R . .
C31 C -0.1493(11) -0.0055(3) 0.2008(7) 0.056(3) Uani 1 1 d . . .
N10 N -0.0627(9) -0.0026(3) 0.1660(6) 0.060(3) Uani 1 1 d . . .
C32 C 0.0114(14) -0.0305(4) 0.1768(9) 0.081(5) Uani 1 1 d . . .
H32A H -0.0045 -0.0460 0.2160 0.122 Uiso 1 1 calc R . .
H32B H 0.0758 -0.0207 0.1918 0.122 Uiso 1 1 calc R . .
H32C H 0.0114 -0.0430 0.1298 0.122 Uiso 1 1 calc R . .
N11 N 0.0430(9) 0.0280(3) 0.0988(6) 0.053(3) Uani 1 1 d . . .
C33 C -0.0506(11) 0.0227(3) 0.1107(7) 0.052(3) Uani 1 1 d . . .
C34 C -0.1312(11) 0.0397(3) 0.0708(7) 0.055(3) Uani 1 1 d . . .
H34A H -0.1961 0.0346 0.0781 0.067 Uiso 1 1 calc R . .
C35 C -0.1086(11) 0.0648(3) 0.0191(7) 0.059(4) Uani 1 1 d . . .
H35A H -0.1600 0.0776 -0.0071 0.070 Uiso 1 1 calc R . .
C36 C -0.0109(11) 0.0715(3) 0.0050(7) 0.055(3) Uani 1 1 d . . .
H36A H 0.0041 0.0883 -0.0295 0.066 Uiso 1 1 calc R . .
C37 C 0.0613(10) 0.0512(3) 0.0461(6) 0.049(3) Uani 1 1 d . . .
N12 N 0.1598(9) 0.0532(3) 0.0307(6) 0.063(3) Uani 1 1 d . . .
C38 C 0.2288(11) 0.0267(4) 0.0613(11) 0.086(5) Uani 1 1 d . . .
H38A H 0.2934 0.0318 0.0478 0.129 Uiso 1 1 calc R . .
H38B H 0.2071 0.0046 0.0404 0.129 Uiso 1 1 calc R . .
H38C H 0.2318 0.0260 0.1159 0.129 Uiso 1 1 calc R . .
N13 N -0.0644(9) 0.1703(3) 0.4341(7) 0.071(4) Uani 1 1 d . . .
C39 C -0.0648(11) 0.2040(4) 0.4492(8) 0.066(4) Uani 1 1 d . . .
C40 C -0.1305(12) 0.2183(5) 0.4950(9) 0.079(5) Uani 1 1 d . . .
H40A H -0.1344 0.2421 0.5017 0.095 Uiso 1 1 calc R . .
C41 C -0.1896(12) 0.1958(6) 0.5299(9) 0.095(6) Uani 1 1 d . . .
H41A H -0.2337 0.2043 0.5614 0.114 Uiso 1 1 calc R . .
C42 C -0.1825(14) 0.1602(6) 0.5175(10) 0.095(6) Uani 1 1 d . . .
H42A H -0.2205 0.1446 0.5415 0.114 Uiso 1 1 calc R . .
C43 C -0.1196(11) 0.1490(5) 0.4703(9) 0.072(4) Uani 1 1 d . . .
N14 N -0.1161(12) 0.1127(4) 0.4536(8) 0.089(4) Uani 1 1 d . . .
C44 C -0.2025(12) 0.0919(5) 0.4560(9) 0.086(5) Uani 1 1 d . . .
H44A H -0.2598 0.1065 0.4537 0.129 Uiso 1 1 calc R . .
H44B H -0.1956 0.0788 0.5026 0.129 Uiso 1 1 calc R . .
H44C H -0.2099 0.0763 0.4132 0.129 Uiso 1 1 calc R . .
N15 N -0.0308(10) 0.0646(3) 0.4180(7) 0.067(3) Uani 1 1 d . . .
C45 C -0.0249(12) 0.0947(4) 0.4536(8) 0.069(4) Uani 1 1 d . . .
C46 C 0.0609(13) 0.1083(5) 0.4927(9) 0.078(5) Uani 1 1 d . . .
H46A H 0.0612 0.1298 0.5169 0.094 Uiso 1 1 calc R . .
C47 C 0.1466(13) 0.0888(5) 0.4945(7) 0.075(5) Uani 1 1 d . . .
H47A H 0.2065 0.0969 0.5196 0.090 Uiso 1 1 calc R . .
C48 C 0.1413(12) 0.0563(4) 0.4575(7) 0.069(4) Uani 1 1 d . . .
H48A H 0.1975 0.0426 0.4580 0.083 Uiso 1 1 calc R . .
C49 C 0.0505(13) 0.0454(4) 0.4205(7) 0.067(4) Uani 1 1 d . . .
N16 N 0.0382(10) 0.0135(3) 0.3826(7) 0.067(3) Uani 1 1 d . . .
C50 C -0.0528(13) -0.0058(4) 0.3931(8) 0.091(6) Uani 1 1 d . . .
H50A H -0.0548 -0.0271 0.3650 0.137 Uiso 1 1 calc R . .
H50B H -0.1098 0.0080 0.3748 0.137 Uiso 1 1 calc R . .
H50C H -0.0531 -0.0107 0.4465 0.137 Uiso 1 1 calc R . .
N17 N 0.1786(9) 0.0156(3) 0.3204(6) 0.062(3) Uani 1 1 d . . .
C51 C 0.1175(14) -0.0031(4) 0.3574(8) 0.072(4) Uani 1 1 d . . .
C52 C 0.1314(17) -0.0393(4) 0.3655(11) 0.095(6) Uani 1 1 d . . .
H52A H 0.0905 -0.0530 0.3915 0.114 Uiso 1 1 calc R . .
C53 C 0.208(2) -0.0530(5) 0.3330(14) 0.120(8) Uani 1 1 d . . .
H53A H 0.2169 -0.0769 0.3349 0.144 Uiso 1 1 calc R . .
C54 C 0.2707(16) -0.0336(4) 0.2982(12) 0.101(6) Uani 1 1 d . . .
H54A H 0.3228 -0.0440 0.2774 0.121 Uiso 1 1 calc R . .
C55 C 0.2573(11) 0.0021(3) 0.2935(9) 0.065(4) Uani 1 1 d . . .
N18 N 0.3191(9) 0.0231(3) 0.2589(7) 0.063(3) Uani 1 1 d . . .
C56 C 0.3885(13) 0.0069(4) 0.2130(11) 0.088(5) Uani 1 1 d . . .
H56A H 0.3680 -0.0165 0.2009 0.133 Uiso 1 1 calc R . .
H56B H 0.4537 0.0068 0.2414 0.133 Uiso 1 1 calc R . .
H56C H 0.3895 0.0198 0.1665 0.133 Uiso 1 1 calc R . .
N19 N 0.3526(8) 0.0802(3) 0.2302(6) 0.052(3) Uani 1 1 d . . .
C57 C 0.3378(10) 0.0573(3) 0.2854(8) 0.060(3) Uani 1 1 d . . .
C58 C 0.3430(9) 0.0662(3) 0.3614(8) 0.057(3) Uani 1 1 d . . .
H58A H 0.3254 0.0505 0.3974 0.069 Uiso 1 1 calc R . .
C59 C 0.3758(9) 0.0999(4) 0.3830(8) 0.057(3) Uani 1 1 d . . .
H59A H 0.3863 0.1063 0.4342 0.068 Uiso 1 1 calc R . .
C60 C 0.3921(9) 0.1234(4) 0.3259(7) 0.056(3) Uani 1 1 d . . .
H60A H 0.4122 0.1459 0.3384 0.067 Uiso 1 1 calc R . .
C61 C 0.3780(8) 0.1126(3) 0.2499(6) 0.042(3) Uani 1 1 d . . .
N20 N 0.3940(8) 0.1346(3) 0.1893(6) 0.054(3) Uani 1 1 d . . .
C62 C 0.4276(11) 0.1185(4) 0.1229(8) 0.065(4) Uani 1 1 d . . .
H62A H 0.4355 0.1358 0.0852 0.097 Uiso 1 1 calc R . .
H62B H 0.3795 0.1017 0.1017 0.097 Uiso 1 1 calc R . .
H62C H 0.4899 0.1071 0.1379 0.097 Uiso 1 1 calc R . .
N21 N 0.3379(8) 0.1875(3) 0.2374(6) 0.053(3) Uani 1 1 d . . .
C63 C 0.4050(9) 0.1707(3) 0.1976(7) 0.050(3) Uani 1 1 d . . .
C64 C 0.4764(10) 0.1889(4) 0.1658(8) 0.060(4) Uani 1 1 d . . .
H64A H 0.5225 0.1775 0.1401 0.072 Uiso 1 1 calc R . .
C65 C 0.4777(10) 0.2247(4) 0.1733(8) 0.066(4) Uani 1 1 d . . .
H65A H 0.5229 0.2376 0.1497 0.079 Uiso 1 1 calc R . .
C66 C 0.4145(10) 0.2411(4) 0.2142(8) 0.060(3) Uani 1 1 d . . .
H66A H 0.4178 0.2650 0.2202 0.072 Uiso 1 1 calc R . .
C67 C 0.3438(9) 0.2220(3) 0.2475(7) 0.050(3) Uani 1 1 d . . .
N22 N 0.2752(9) 0.2375(3) 0.2871(6) 0.058(3) Uani 1 1 d . . .
C68 C 0.2643(11) 0.2752(3) 0.2826(10) 0.073(4) Uani 1 1 d . . .
H68A H 0.2936 0.2837 0.2396 0.110 Uiso 1 1 calc R . .
H68B H 0.2969 0.2855 0.3287 0.110 Uiso 1 1 calc R . .
H68C H 0.1952 0.2812 0.2766 0.110 Uiso 1 1 calc R . .
N23 N 0.1393(8) 0.2280(3) 0.3522(6) 0.056(3) Uani 1 1 d . . .
C69 C 0.2362(10) 0.2207(3) 0.3483(7) 0.051(3) Uani 1 1 d . . .
C70 C 0.2927(11) 0.1994(3) 0.3995(7) 0.058(3) Uani 1 1 d . . .
H70A H 0.3583 0.1946 0.3939 0.069 Uiso 1 1 calc R . .
C71 C 0.2499(11) 0.1854(4) 0.4586(8) 0.063(4) Uani 1 1 d . . .
H71A H 0.2859 0.1707 0.4936 0.076 Uiso 1 1 calc R . .
C72 C 0.1532(12) 0.1934(4) 0.4657(8) 0.068(4) Uani 1 1 d . . .
H72A H 0.1244 0.1848 0.5069 0.082 Uiso 1 1 calc R . .
C73 C 0.0973(11) 0.2145(3) 0.4105(8) 0.060(4) Uani 1 1 d . . .
N24 N -0.0008(9) 0.2243(3) 0.4121(7) 0.063(3) Uani 1 1 d . . .
C74 C -0.0241(11) 0.2606(4) 0.4034(9) 0.070(4) Uani 1 1 d . . .
H74A H -0.0940 0.2639 0.4037 0.105 Uiso 1 1 calc R . .
H74B H -0.0057 0.2688 0.3558 0.105 Uiso 1 1 calc R . .
H74C H 0.0117 0.2733 0.4448 0.105 Uiso 1 1 calc R . .
S1 S -0.3717(6) 0.2061(3) 0.9783(5) 0.114(4) Uani 0.592(13) 1 d PD A 1
O1 O -0.4281(19) 0.1729(4) 0.9680(19) 0.29(2) Uani 0.592(13) 1 d PD A 1
O2 O -0.3219(15) 0.2198(7) 0.9139(13) 0.29(2) Uani 0.592(13) 1 d PD A 1
O3 O -0.365(2) 0.2260(8) 1.0508(10) 0.29(2) Uani 0.592(13) 1 d PD A 1
C75 C -0.4807(10) 0.2290(6) 0.9429(11) 0.21(3) Uiso 0.592(13) 1 d PD A 1
F11 F -0.4506(16) 0.2601(5) 0.9577(18) 0.38(3) Uani 0.592(13) 1 d PD A 1
F12 F -0.5469(13) 0.2183(9) 0.9831(16) 0.38(3) Uani 0.592(13) 1 d PD A 1
F13 F -0.4988(13) 0.2217(10) 0.8714(10) 0.38(3) Uani 0.592(13) 1 d PD A 1
S1' S -0.4647(14) 0.1988(5) 0.9498(11) 0.52(5) Uiso 0.408(13) 1 d PD A 2
O1' O -0.428(3) 0.1686(6) 0.9990(16) 0.169(13) Uani 0.408(13) 1 d PD A 2
O2' O -0.466(2) 0.1947(8) 0.8645(11) 0.169(13) Uani 0.41 1 d PD A 2
O3' O -0.542(2) 0.2221(8) 0.9756(19) 0.169(13) Uani 0.41 1 d PD A 2
C75' C -0.3588(14) 0.2268(5) 0.9683(10) 0.060(10) Uiso 0.408(13) 1 d PD A 2
F11' F -0.4215(17) 0.2553(5) 0.9289(12) 0.112(7) Uani 0.408(13) 1 d PD A 2
F12' F -0.3050(15) 0.2015(6) 0.9211(12) 0.112(7) Uani 0.41 1 d PD A 2
F13' F -0.3555(15) 0.2192(5) 1.0514(10) 0.112(7) Uani 0.41 1 d PD A 2
S2 S 0.0813(7) 0.13938(15) -0.2084(4) 0.059(3) Uani 0.521(12) 1 d PD B 1
O4 O 0.0772(13) 0.1742(3) -0.1797(8) 0.055(3) Uani 0.521(12) 1 d PD B 1
O5 O 0.1788(11) 0.1318(3) -0.2302(8) 0.055(3) Uani 0.521(12) 1 d PD B 1
O6 O 0.0466(13) 0.1140(3) -0.1584(7) 0.055(3) Uani 0.521(12) 1 d PD B 1
C76 C -0.0029(11) 0.1373(4) -0.2958(7) 0.067(8) Uiso 0.521(12) 1 d PD B 1
F21 F 0.0249(19) 0.1570(5) -0.3435(10) 0.121(5) Uani 0.521(12) 1 d PDU B 1
F22 F -0.0091(17) 0.1070(5) -0.3162(11) 0.121(5) Uani 0.521(12) 1 d PDU B 1
F23 F -0.0802(10) 0.1478(6) -0.2732(11) 0.121(5) Uani 0.521(12) 1 d PDU B 1
S2' S 0.0131(10) 0.1418(4) -0.2109(7) 0.126(6) Uani 0.479(12) 1 d PD B 2
O4' O 0.067(4) 0.1736(10) -0.198(2) 0.26(2) Uiso 0.479(12) 1 d PD B 2
O5' O -0.0785(18) 0.1405(14) -0.262(3) 0.26(2) Uiso 0.48 1 d PD B 2
O6' O 0.046(4) 0.1116(12) -0.1674(19) 0.26(2) Uiso 0.48 1 d PD B 2
C76' C 0.0816(14) 0.1302(5) -0.2870(10) 0.103(13) Uiso 0.479(12) 1 d PD B 2
F21' F 0.091(2) 0.1568(7) -0.3407(13) 0.140(6) Uani 0.479(12) 1 d PDU B 2
F22' F 0.043(2) 0.1021(6) -0.3300(14) 0.140(6) Uani 0.48 1 d PDU B 2
F23' F 0.1802(17) 0.1205(6) -0.2627(15) 0.140(6) Uani 0.48 1 d PDU B 2
S3 S -0.4746(7) 0.1377(2) 0.5585(5) 0.078(3) Uani 0.454(9) 1 d PD . .
O7 O -0.4845(15) 0.1596(6) 0.4874(10) 0.096(5) Uani 0.454(9) 1 d PD . .
O8 O -0.5684(11) 0.1199(6) 0.5735(14) 0.096(5) Uani 0.454(9) 1 d PD . .
O9 O -0.3816(11) 0.1175(5) 0.5764(14) 0.096(5) Uani 0.454(9) 1 d PD . .
C77 C -0.4775(16) 0.1777(9) 0.6134(16) 0.113(15) Uiso 0.454(9) 1 d PD . .
F31 F -0.3978(18) 0.1961(6) 0.6122(15) 0.130(6) Uani 0.454(9) 1 d PD . .
F32 F -0.5509(18) 0.1974(6) 0.5854(15) 0.130(6) Uani 0.454(9) 1 d PD . .
F33 F -0.4882(19) 0.1725(6) 0.6849(14) 0.130(6) Uani 0.454(9) 1 d PD . .
S4 S 0.4518(6) -0.0170(2) 0.4646(5) 0.081(3) Uani 0.400(6) 1 d PD . 1
O10 O 0.4770(9) -0.0105(3) 0.3974(7) 0.091(4) Uani 0.400(6) 1 d PD . 1
O11 O 0.3649(9) -0.0038(3) 0.4828(7) 0.097(5) Uani 0.400(6) 1 d PD . 1
O12 O 0.4780(10) -0.0471(3) 0.4989(7) 0.091(4) Uani 0.400(6) 1 d PD . 1
C78 C 0.4518(6) -0.0170(2) 0.4646(5) 0.081(3) Uani 0.400(6) 1 d P . 2
F41 F 0.4770(9) -0.0105(3) 0.3974(7) 0.091(4) Uani 0.400(6) 1 d P . 2
F42 F 0.3649(9) -0.0038(3) 0.4828(7) 0.097(5) Uani 0.400(6) 1 d P . 2
F43 F 0.4780(10) -0.0471(3) 0.4989(7) 0.091(4) Uani 0.400(6) 1 d P . 2
S5 S -0.4616(7) 0.0145(3) 0.0336(8) 0.159(7) Uani 0.463(9) 1 d P . 1
O13 O -0.458(3) -0.0125(8) 0.079(2) 0.40(3) Uani 0.463(9) 1 d PU . 1
O14 O -0.3847(13) 0.0223(5) 0.0036(17) 0.35(3) Uani 0.463(9) 1 d P . 1
O15 O -0.5165(9) 0.0402(3) 0.0532(9) 0.131(6) Uani 0.463(9) 1 d P . 1
C79 C -0.4616(7) 0.0145(3) 0.0336(8) 0.159(7) Uani 0.463(9) 1 d PD . 2
F51 F -0.458(3) -0.0125(8) 0.079(2) 0.40(3) Uani 0.463(9) 1 d PDU . 2
F52 F -0.3847(13) 0.0223(5) 0.0036(17) 0.35(3) Uani 0.463(9) 1 d PD . 2
F53 F -0.5165(9) 0.0402(3) 0.0532(9) 0.131(6) Uani 0.463(9) 1 d PD . 2
O1W O -0.523(2) 0.0739(7) 0.696(2) 0.139(13) Uani 0.50 1 d P . .
O2W O -0.396(2) 0.1322(9) 0.6903(18) 0.071(9) Uani 0.30 1 d P . .
O3W O -0.276(3) 0.1172(11) -0.093(2) 0.055(10) Uiso 0.20 1 d P . .
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
C2 Ag1 N21 171.1(4) . .
C2 Ag1 Ag2 48.4(3) . .
N21 Ag1 Ag2 123.8(3) . .
C2 Ag1 Ag5B 44.4(3) . .
N21 Ag1 Ag5B 144.2(3) . .
Ag2 Ag1 Ag5B 91.43(7) . .
N1 Ag2 C1 169.4(4) . .
N1 Ag2 C2 142.4(4) . .
C1 Ag2 C2 29.9(4) . .
N1 Ag2 Ag1 103.1(3) . .
C1 Ag2 Ag1 70.4(3) . .
C2 Ag2 Ag1 40.7(3) . .
N1 Ag2 Ag3 125.2(3) . .
C1 Ag2 Ag3 45.0(3) . .
C2 Ag2 Ag3 44.0(3) . .
Ag1 Ag2 Ag3 67.00(4) . .
N17 Ag3 C2 176.8(4) . .
N17 Ag3 C1 147.1(4) . .
C2 Ag3 C1 29.8(4) . .
N17 Ag3 Ag4 107.0(3) . .
C2 Ag3 Ag4 69.9(3) . .
C1 Ag3 Ag4 40.4(3) . .
N17 Ag3 Ag2 133.2(3) . .
C2 Ag3 Ag2 45.1(2) . .
C1 Ag3 Ag2 43.4(3) . .
Ag4 Ag3 Ag2 66.77(4) . .
C1 Ag4 N9 171.3(4) . .
C1 Ag4 Ag3 48.0(3) . .
N9 Ag4 Ag3 123.8(3) . .
C1 Ag4 Ag5A 43.4(3) . .
N9 Ag4 Ag5A 145.2(3) . .
Ag3 Ag4 Ag5A 90.49(6) . .
Ag5A Ag5 Ag5B 149.18(19) . .
Ag5A Ag5 C2 85.1(3) . .
Ag5B Ag5 C2 64.7(3) . .
Ag5A Ag5 C1 67.8(3) . .
Ag5B Ag5 C1 82.1(3) . .
C2 Ag5 C1 29.5(4) . .
Ag5A Ag5 N5 59.9(3) . .
Ag5B Ag5 N5 148.5(3) . .
C2 Ag5 N5 135.3(3) . .
C1 Ag5 N5 127.6(4) . .
Ag5A Ag5 N13 149.7(3) . .
Ag5B Ag5 N13 58.1(4) . .
C2 Ag5 N13 122.4(4) . .
C1 Ag5 N13 129.7(4) . .
N5 Ag5 N13 99.6(4) . .
Ag5 Ag5A N5 84.0(3) . .
Ag5 Ag5A C1 76.2(3) . .
N5 Ag5A C1 159.7(4) . .
Ag5 Ag5A C2 62.3(2) . .
N5 Ag5A C2 136.2(4) . .
C1 Ag5A C2 26.9(4) . .
Ag5 Ag5A Ag5B 16.61(11) . .
N5 Ag5A Ag5B 99.8(3) . .
C1 Ag5A Ag5B 60.1(3) . .
C2 Ag5A Ag5B 46.1(2) . .
Ag5 Ag5A Ag4 93.21(14) . .
N5 Ag5A Ag4 149.2(3) . .
C1 Ag5A Ag4 38.7(3) . .
C2 Ag5A Ag4 65.2(2) . .
Ag5B Ag5A Ag4 82.24(10) . .
Ag5 Ag5B N13 80.0(4) . .
Ag5 Ag5B C2 72.7(3) . .
N13 Ag5B C2 151.8(5) . .
Ag5 Ag5B C46 137.6(4) . .
N13 Ag5B C46 77.3(6) . .
C2 Ag5B C46 119.0(5) . .
Ag5 Ag5B Ag5A 14.21(9) . .
N13 Ag5B Ag5A 93.5(4) . .
C2 Ag5B Ag5A 58.9(3) . .
C46 Ag5B Ag5A 138.6(3) . .
Ag5 Ag5B Ag1 90.61(13) . .
N13 Ag5B Ag1 149.3(4) . .
C2 Ag5B Ag1 40.3(3) . .
C46 Ag5B Ag1 125.6(4) . .
Ag5A Ag5B Ag1 81.34(10) . .
C2 C1 Ag4 162.8(10) . .
C2 C1 Ag5A 95.0(8) . .
Ag4 C1 Ag5A 97.9(5) . .
C2 C1 Ag2 78.4(7) . .
Ag4 C1 Ag2 110.9(5) . .
Ag5A C1 Ag2 98.4(5) . .
C2 C1 Ag3 73.2(8) . .
Ag4 C1 Ag3 91.6(4) . .
Ag5A C1 Ag3 162.7(5) . .
Ag2 C1 Ag3 91.6(4) . .
C2 C1 Ag5 74.6(7) . .
Ag4 C1 Ag5 110.0(5) . .
Ag5A C1 Ag5 35.97(19) . .
Ag2 C1 Ag5 121.4(5) . .
Ag3 C1 Ag5 126.9(5) . .
C1 C2 Ag1 161.7(9) . .
C1 C2 Ag5B 99.6(8) . .
Ag1 C2 Ag5B 95.2(4) . .
C1 C2 Ag3 77.0(8) . .
Ag1 C2 Ag3 110.0(5) . .
Ag5B C2 Ag3 103.3(4) . .
C1 C2 Ag5 75.9(7) . .
Ag1 C2 Ag5 109.0(4) . .
Ag5B C2 Ag5 42.6(2) . .
Ag3 C2 Ag5 129.7(5) . .
C1 C2 Ag2 71.7(7) . .
Ag1 C2 Ag2 90.9(4) . .
Ag5B C2 Ag2 161.5(6) . .
Ag3 C2 Ag2 90.8(4) . .
Ag5 C2 Ag2 119.0(5) . .
C1 C2 Ag5A 58.1(7) . .
Ag1 C2 Ag5A 116.5(5) . .
Ag5B C2 Ag5A 75.0(3) . .
Ag3 C2 Ag5A 133.5(5) . .
Ag5 C2 Ag5A 32.60(16) . .
Ag2 C2 Ag5A 86.6(4) . .
C7 N1 C3 120.5(11) . .
C7 N1 Ag2 122.2(8) . .
C3 N1 Ag2 117.1(9) . .
N1 C3 C4 120.7(15) . .
N1 C3 N12 119.1(11) . .
C4 C3 N12 120.2(14) . .
C5 C4 C3 118.4(15) . .
C4 C5 C6 121.3(14) . .
C5 C6 C7 117.4(15) . .
N1 C7 N2 116.4(10) . .
N1 C7 C6 121.5(13) . .
N2 C7 C6 121.9(13) . .
C7 N2 C9 120.2(11) . .
C7 N2 C8 119.8(10) . .
C9 N2 C8 117.6(11) . .
C13 N3 C9 119.2(10) . .
N3 C9 C10 122.4(10) . .
N3 C9 N2 116.1(11) . .
C10 C9 N2 121.4(11) . .
C9 C10 C11 120.0(11) . .
C12 C11 C10 117.0(11) . .
C11 C12 C13 118.7(10) . .
N3 C13 N4 116.7(10) . .
N3 C13 C12 122.8(10) . .
N4 C13 C12 120.2(10) . .
C13 N4 C15 122.0(9) . .
C13 N4 C14 115.7(9) . .
C15 N4 C14 118.8(10) . .
C15 N5 C19 117.9(10) . .
C15 N5 Ag5A 120.0(8) . .
C19 N5 Ag5A 121.8(8) . .
C15 N5 Ag5 118.9(8) . .
C19 N5 Ag5 114.2(8) . .
Ag5A N5 Ag5 36.09(19) . .
N5 C15 C16 121.8(11) . .
N5 C15 N4 115.3(10) . .
C16 C15 N4 122.8(11) . .
C17 C16 C15 118.5(12) . .
C16 C17 C18 121.1(11) . .
C17 C18 C19 120.3(12) . .
C18 C19 N5 119.9(11) . .
C18 C19 N6 124.9(11) . .
N5 C19 N6 115.0(10) . .
C19 N6 C21 121.9(10) . .
C19 N6 C20 117.8(10) . .
C21 N6 C20 116.2(10) . .
C25 N7 C21 115.9(10) . .
N7 C21 C22 123.6(11) . .
N7 C21 N6 114.6(11) . .
C22 C21 N6 121.8(11) . .
C23 C22 C21 117.8(11) . .
C22 C23 C24 119.6(12) . .
C25 C24 C23 118.0(11) . .
N7 C25 C24 125.0(11) . .
N7 C25 N8 114.4(11) . .
C24 C25 N8 120.6(12) . .
C27 N8 C25 123.2(11) . .
C27 N8 C26 118.6(10) . .
C25 N8 C26 116.9(11) . .
C27 N9 C31 119.1(10) . .
C27 N9 Ag4 121.6(8) . .
C31 N9 Ag4 117.6(9) . .
N9 C27 N8 117.6(10) . .
N9 C27 C28 121.0(13) . .
N8 C27 C28 121.4(13) . .
C29 C28 C27 119.7(15) . .
C28 C29 C30 119.1(13) . .
C31 C30 C29 118.6(13) . .
N9 C31 C30 122.3(14) . .
N9 C31 N10 117.2(11) . .
C30 C31 N10 120.4(13) . .
C31 N10 C33 122.6(11) . .
C31 N10 C32 119.2(12) . .
C33 N10 C32 117.3(12) . .
C33 N11 C37 118.7(11) . .
N11 C33 C34 123.7(12) . .
N11 C33 N10 114.7(12) . .
C34 C33 N10 121.6(13) . .
C33 C34 C35 115.6(13) . .
C34 C35 C36 122.6(13) . .
C37 C36 C35 115.1(12) . .
N11 C37 C36 124.0(13) . .
N11 C37 N12 116.1(11) . .
C36 C37 N12 119.8(12) . .
C3 N12 C37 122.2(11) . .
C3 N12 C38 117.3(12) . .
C37 N12 C38 118.6(13) . .
C39 N13 C43 119.3(13) . .
C39 N13 Ag5B 121.2(9) . .
C43 N13 Ag5B 118.7(11) . .
C39 N13 Ag5 111.3(9) . .
C43 N13 Ag5 119.0(9) . .
Ag5B N13 Ag5 41.8(2) . .
N13 C39 C40 121.6(14) . .
N13 C39 N24 116.0(12) . .
C40 C39 N24 122.3(14) . .
C41 C40 C39 117.7(16) . .
C40 C41 C42 119.4(15) . .
C43 C42 C41 118.4(16) . .
N13 C43 C42 123.2(17) . .
N13 C43 N14 117.9(13) . .
C42 C43 N14 118.8(15) . .
C45 N14 C44 116.4(15) . .
C45 N14 C43 122.0(13) . .
C44 N14 C43 119.7(15) . .
C45 N15 C49 118.5(14) . .
N15 C45 C46 124.7(18) . .
N15 C45 N14 115.6(14) . .
C46 C45 N14 119.7(16) . .
C45 C46 C47 117.3(16) . .
C45 C46 Ag5B 79.6(9) . .
C47 C46 Ag5B 109.1(9) . .
C46 C47 C48 118.8(14) . .
C49 C48 C47 118.5(17) . .
N15 C49 C48 122.2(15) . .
N15 C49 N16 115.3(13) . .
C48 C49 N16 122.5(18) . .
C51 N16 C49 120.8(13) . .
C51 N16 C50 120.9(13) . .
C49 N16 C50 115.5(14) . .
C55 N17 C51 122.9(13) . .
C55 N17 Ag3 119.3(9) . .
C51 N17 Ag3 117.4(11) . .
N17 C51 N16 118.1(12) . .
N17 C51 C52 120.0(18) . .
N16 C51 C52 121.7(17) . .
C53 C52 C51 116.2(19) . .
C54 C53 C52 122.9(17) . .
C53 C54 C55 120(2) . .
N17 C55 N18 119.8(11) . .
N17 C55 C54 118.2(16) . .
N18 C55 C54 122.0(16) . .
C55 N18 C57 120.0(12) . .
C55 N18 C56 118.3(12) . .
C57 N18 C56 118.8(12) . .
C61 N19 C57 119.0(11) . .
N19 C57 C58 123.0(12) . .
N19 C57 N18 114.3(12) . .
C58 C57 N18 122.7(12) . .
C57 C58 C59 117.9(12) . .
C60 C59 C58 118.6(13) . .
C61 C60 C59 119.1(13) . .
N19 C61 C60 122.1(11) . .
N19 C61 N20 115.5(10) . .
C60 C61 N20 122.4(11) . .
C61 N20 C63 123.1(10) . .
C61 N20 C62 116.7(10) . .
C63 N20 C62 117.9(10) . .
C67 N21 C63 120.0(10) . .
C67 N21 Ag1 121.2(8) . .
C63 N21 Ag1 116.8(8) . .
C64 C63 N21 121.0(12) . .
C64 C63 N20 122.3(12) . .
N21 C63 N20 116.7(11) . .
C63 C64 C65 118.1(13) . .
C66 C65 C64 121.1(12) . .
C65 C66 C67 119.7(13) . .
N21 C67 N22 117.8(11) . .
N21 C67 C66 120.0(12) . .
N22 C67 C66 122.1(12) . .
C67 N22 C69 122.2(10) . .
C67 N22 C68 118.5(11) . .
C69 N22 C68 116.7(11) . .
C73 N23 C69 118.1(12) . .
N23 C69 C70 123.6(12) . .
N23 C69 N22 113.9(12) . .
C70 C69 N22 122.6(12) . .
C71 C70 C69 118.4(13) . .
C70 C71 C72 119.3(15) . .
C71 C72 C73 120.2(13) . .
N23 C73 N24 114.5(14) . .
N23 C73 C72 120.3(14) . .
N24 C73 C72 125.1(13) . .
C73 N24 C39 121.0(13) . .
C73 N24 C74 117.5(11) . .
C39 N24 C74 117.1(12) . .
O3 S1 O1 121.4(10) . .
O3 S1 O2 119.2(10) . .
O1 S1 O2 119.3(10) . .
O3 S1 C75 89.9(6) . .
O1 S1 C75 89.5(6) . .
O2 S1 C75 89.9(6) . .
F11 C75 F13 114.9(13) . .
F11 C75 F12 114.6(13) . .
F13 C75 F12 114.3(12) . .
F11 C75 S1 99.5(8) . .
F13 C75 S1 106.2(12) . .
F12 C75 S1 105.1(12) . .
O1' S1' O3' 119.1(11) . .
O1' S1' O2' 117.0(11) . .
O3' S1' O2' 116.4(10) . .
O1' S1' C75' 99.3(13) . .
O3' S1' C75' 99.5(14) . .
O2' S1' C75' 98.8(10) . .
F13' C75' F11' 122.8(11) . .
F13' C75' F12' 116.9(10) . .
F11' C75' F12' 119.8(10) . .
F13' C75' S1' 88.8(8) . .
F11' C75' S1' 87.8(8) . .
F12' C75' S1' 86.9(7) . .
O6 S2 O4 112.9(8) . .
O6 S2 O5 114.1(9) . .
O4 S2 O5 110.9(9) . .
O6 S2 C76 105.7(8) . .
O4 S2 C76 107.1(8) . .
O5 S2 C76 105.4(7) . .
F22 C76 F21 113.9(13) . .
F22 C76 F23 112.2(14) . .
F21 C76 F23 111.6(14) . .
F22 C76 S2 107.9(12) . .
F21 C76 S2 110.0(13) . .
F23 C76 S2 100.5(9) . .
O4' S2' O6' 119.8(12) . .
O4' S2' O5' 120.7(12) . .
O6' S2' O5' 119.2(12) . .
O4' S2' C76' 91.5(15) . .
O6' S2' C76' 92.5(15) . .
O5' S2' C76' 90.8(12) . .
F22' C76' F23' 103.9(15) . .
F22' C76' F21' 105.3(15) . .
F23' C76' F21' 103.4(15) . .
F22' C76' S2' 113.9(14) . .
F23' C76' S2' 114.1(14) . .
F21' C76' S2' 115.0(14) . .
O9 S3 O8 116.2(9) . .
O9 S3 O7 116.9(10) . .
O8 S3 O7 114.7(9) . .
O9 S3 C77 114.1(14) . .
O8 S3 C77 102.5(13) . .
O7 S3 C77 87.8(14) . .
F31 C77 F32 106(2) . .
F31 C77 F33 107(2) . .
F32 C77 F33 106(2) . .
F31 C77 S3 112(2) . .
F32 C77 S3 111(2) . .
F33 C77 S3 113(2) . .
O10 S4 O12 119.6(9) . .
O10 S4 O11 118.8(8) . .
O12 S4 O11 114.0(8) . .
O10 S4 S4 101.4(9) . 3_656
O12 S4 S4 99.3(9) . 3_656
O11 S4 S4 96.8(9) . 3_656
O14 S5 O13 118.5(14) . .
O14 S5 O15 117.3(11) . .
O13 S5 O15 114.6(13) . .
O14 S5 S5 107.8(12) . 3_455
O13 S5 S5 83(2) . 3_455
O15 S5 S5 109.3(11) . 3_455
O14 S5 O13 88.4(13) . 3_455
O13 S5 O13 121(2) . 3_455
O15 S5 O13 91.8(12) . 3_455
S5 S5 O13 37.4(8) 3_455 3_455
S5 O13 S5 59(2) . 3_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 C2 2.077(12) .
Ag1 N21 2.187(10) .
Ag1 Ag2 3.1864(16) .
Ag1 Ag5B 3.196(4) .
Ag2 N1 2.233(9) .
Ag2 C1 2.310(11) .
Ag2 C2 2.383(10) .
Ag2 Ag3 3.3607(15) .
Ag3 N17 2.238(10) .
Ag3 C2 2.335(11) .
Ag3 C1 2.377(12) .
Ag3 Ag4 3.1969(17) .
Ag4 C1 2.072(12) .
Ag4 N9 2.179(9) .
Ag4 Ag5A 3.281(3) .
Ag5 Ag5A 1.443(4) .
Ag5 Ag5B 1.680(4) .
Ag5 C2 2.373(11) .
Ag5 C1 2.387(11) .
Ag5 N5 2.437(11) .
Ag5 N13 2.482(11) .
Ag5A N5 2.120(10) .
Ag5A C1 2.276(12) .
Ag5A C2 2.669(12) .
Ag5A Ag5B 3.012(5) .
Ag5B N13 2.140(12) .
Ag5B C2 2.247(10) .
Ag5B C46 2.679(17) .
C1 C2 1.212(16) .
N1 C7 1.342(16) .
N1 C3 1.343(16) .
C3 C4 1.39(2) .
C3 N12 1.395(18) .
C4 C5 1.37(2) .
C5 C6 1.38(2) .
C6 C7 1.387(17) .
C7 N2 1.387(17) .
N2 C9 1.411(14) .
N2 C8 1.447(16) .
N3 C13 1.319(14) .
N3 C9 1.325(15) .
C9 C10 1.383(17) .
C10 C11 1.402(17) .
C11 C12 1.395(16) .
C12 C13 1.408(16) .
C13 N4 1.401(14) .
N4 C15 1.414(15) .
N4 C14 1.458(14) .
N5 C15 1.368(15) .
N5 C19 1.375(15) .
C15 C16 1.382(17) .
C16 C17 1.342(19) .
C17 C18 1.354(18) .
C18 C19 1.371(16) .
C19 N6 1.389(15) .
N6 C21 1.416(15) .
N6 C20 1.464(15) .
N7 C25 1.342(16) .
N7 C21 1.349(15) .
C21 C22 1.384(17) .
C22 C23 1.375(16) .
C23 C24 1.388(16) .
C24 C25 1.350(18) .
C25 N8 1.417(15) .
N8 C27 1.394(16) .
N8 C26 1.501(18) .
N9 C27 1.332(16) .
N9 C31 1.346(16) .
C27 C28 1.401(17) .
C28 C29 1.36(2) .
C29 C30 1.39(2) .
C30 C31 1.377(18) .
C31 N10 1.403(18) .
N10 C33 1.406(16) .
N10 C32 1.470(17) .
N11 C33 1.335(17) .
N11 C37 1.335(16) .
C33 C34 1.388(18) .
C34 C35 1.392(18) .
C35 C36 1.41(2) .
C36 C37 1.385(17) .
C37 N12 1.405(17) .
N12 C38 1.445(17) .
N13 C39 1.328(18) .
N13 C43 1.330(18) .
C39 C40 1.395(19) .
C39 N24 1.397(18) .
C40 C41 1.38(2) .
C41 C42 1.40(3) .
C42 C43 1.34(2) .
C43 N14 1.43(2) .
N14 C45 1.42(2) .
N14 C44 1.430(18) .
N15 C45 1.319(19) .
N15 C49 1.33(2) .
C45 C46 1.38(2) .
C46 C47 1.39(2) .
C47 C48 1.41(2) .
C48 C49 1.39(2) .
C49 N16 1.400(19) .
N16 C51 1.38(2) .
N16 C50 1.478(17) .
N17 C55 1.333(19) .
N17 C51 1.335(19) .
C51 C52 1.42(2) .
C52 C53 1.36(3) .
C53 C54 1.35(3) .
C54 C55 1.392(19) .
C55 N18 1.368(19) .
N18 C57 1.412(17) .
N18 C56 1.462(19) .
N19 C61 1.330(15) .
N19 C57 1.350(16) .
C57 C58 1.377(19) .
C58 C59 1.410(18) .
C59 C60 1.393(17) .
C60 C61 1.392(17) .
C61 N20 1.405(14) .
N20 C63 1.405(16) .
N20 C62 1.452(16) .
N21 C67 1.343(16) .
N21 C63 1.385(16) .
C63 C64 1.377(17) .
C64 C65 1.388(19) .
C65 C66 1.352(19) .
C66 C67 1.401(17) .
C67 N22 1.375(16) .
N22 C69 1.420(15) .
N22 C68 1.464(16) .
N23 C73 1.346(16) .
N23 C69 1.359(16) .
C69 C70 1.379(18) .
C70 C71 1.370(18) .
C71 C72 1.37(2) .
C72 C73 1.41(2) .
C73 N24 1.392(18) .
N24 C74 1.439(18) .
S1 O3 1.486(9) .
S1 O1 1.491(9) .
S1 O2 1.493(9) .
S1 C75 1.771(10) .
C75 F11 1.282(9) .
C75 F13 1.284(9) .
C75 F12 1.285(9) .
S1' O1' 1.501(9) .
S1' O3' 1.502(9) .
S1' O2' 1.510(9) .
S1' C75' 1.797(10) .
C75' F13' 1.490(16) .
C75' F11' 1.505(17) .
C75' F12' 1.532(17) .
S2 O6 1.437(12) .
S2 O4 1.438(12) .
S2 O5 1.458(14) .
S2 C76 1.798(10) .
C76 F22 1.222(17) .
C76 F21 1.229(17) .
C76 F23 1.242(17) .
S2' O4' 1.43(4) .
S2' O6' 1.43(4) .
S2' O5' 1.44(4) .
S2' C76' 1.789(10) .
C76' F22' 1.39(2) .
C76' F23' 1.40(2) .
C76' F21' 1.41(2) .
S3 O9 1.486(9) .
S3 O8 1.503(9) .
S3 O7 1.504(9) .
S3 C77 1.82(4) .
C77 F31 1.300(9) .
C77 F32 1.301(9) .
C77 F33 1.303(9) .
S4 O10 1.302(12) .
S4 O12 1.337(11) .
S4 O11 1.364(11) .
S4 S4 2.14(2) 3_656
S5 O14 1.268(16) .
S5 O13 1.308(17) .
S5 O15 1.316(12) .
S5 S5 1.85(2) 3_455
S5 O13 2.14(5) 3_455
O13 S5 2.14(5) 3_455
