#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/73/4117300.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_4117300
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_sum            'C45 H46.5 Ag3.5 F7.5 N12 O8.5 S2.5'
_chemical_formula_weight         1491.64
_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                 90.57(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.150(4)
_cell_length_b                   15.922(3)
_cell_length_c                   33.605(7)
_cell_measurement_reflns_used    11474
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.3492
_cell_measurement_theta_min      1.2120
_cell_volume                     10781(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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            31843
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    1.442
_exptl_absorpt_correction_T_max  0.8930
_exptl_absorpt_correction_T_min  0.8427
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_description       Plate
_exptl_crystal_F_000             5924
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.412
_refine_diff_density_min         -1.871
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     853
_refine_ls_number_reflns         9855
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0608
_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)+(0.0783P)²+66.8112P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1615
_refine_ls_wR_factor_ref         0.1647
_reflns_number_gt                9272
_reflns_number_total             9855
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja209729h_si_002_1.cif
_cod_data_source_block           Complex1
_cod_original_formula_sum        'C45 H46.50 Ag3.50 F7.50 N12 O8.50 S2.50'
_cod_database_code               4117300
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
Ag1 Ag 0.08913(2) 0.41965(3) 0.410699(14) 0.05133(16) Uani 1 1 d . A .
Ag2 Ag 0.15797(2) 0.57390(3) 0.346371(15) 0.04898(15) Uani 1 1 d . . .
Ag3 Ag 0.25181(2) 0.44907(3) 0.384424(15) 0.04750(15) Uani 1 1 d . . .
N1 N 0.3494(2) 0.4169(3) 0.41218(16) 0.0485(12) Uani 1 1 d . . .
C1 C 0.3557(3) 0.3397(5) 0.4275(2) 0.0614(19) Uani 1 1 d . . .
C2 C 0.4176(4) 0.3032(6) 0.4351(3) 0.085(3) Uani 1 1 d . . .
H2A H 0.4208 0.2490 0.4452 0.102 Uiso 1 1 calc R . .
C3 C 0.4736(4) 0.3494(6) 0.4271(3) 0.086(3) Uani 1 1 d . . .
H3A H 0.5153 0.3262 0.4318 0.104 Uiso 1 1 calc R . .
C4 C 0.4682(4) 0.4286(6) 0.4126(3) 0.075(2) Uani 1 1 d . . .
H4A H 0.5061 0.4599 0.4073 0.090 Uiso 1 1 calc R . .
C5 C 0.4047(3) 0.4628(5) 0.4056(2) 0.0528(16) Uani 1 1 d . . .
N2 N 0.3974(2) 0.5421(3) 0.38977(16) 0.0483(12) Uani 1 1 d . . .
C6 C 0.4538(4) 0.5798(6) 0.3706(3) 0.079(2) Uani 1 1 d . . .
H6A H 0.4890 0.5393 0.3689 0.119 Uiso 1 1 calc R . .
H6B H 0.4687 0.6273 0.3858 0.119 Uiso 1 1 calc R . .
H6C H 0.4413 0.5978 0.3443 0.119 Uiso 1 1 calc R . .
N3 N 0.3202(2) 0.6358(3) 0.36368(14) 0.0446(11) Uani 1 1 d . B .
C7 C 0.3400(3) 0.5909(4) 0.39534(18) 0.0426(13) Uani 1 1 d . . .
C8 C 0.3084(3) 0.5947(4) 0.43192(17) 0.0437(13) Uani 1 1 d . . .
H8A H 0.3221 0.5615 0.4532 0.052 Uiso 1 1 calc R . .
C9 C 0.2560(3) 0.6494(4) 0.43532(17) 0.0446(13) Uani 1 1 d . . .
H9A H 0.2338 0.6534 0.4594 0.053 Uiso 1 1 calc R . .
C10 C 0.2360(3) 0.6984(4) 0.40373(17) 0.0445(13) Uani 1 1 d . . .
H10A H 0.2014 0.7367 0.4062 0.053 Uiso 1 1 calc R . .
C11 C 0.2696(3) 0.6886(4) 0.36742(18) 0.0449(13) Uani 1 1 d . . .
N4 N 0.2525(3) 0.7366(3) 0.33401(16) 0.0511(12) Uani 1 1 d . . .
C12 C 0.3045(4) 0.7623(5) 0.3070(2) 0.074(2) Uani 1 1 d . . .
H12A H 0.2853 0.7936 0.2853 0.111 Uiso 1 1 calc R . .
H12B H 0.3265 0.7134 0.2968 0.111 Uiso 1 1 calc R . .
H12C H 0.3360 0.7968 0.3210 0.111 Uiso 1 1 calc R . .
N5 N 0.1381(3) 0.7088(3) 0.33599(15) 0.0488(12) Uani 1 1 d . . .
C13 C 0.1877(3) 0.7614(4) 0.32641(18) 0.0494(14) Uani 1 1 d . . .
C14 C 0.1744(4) 0.8389(5) 0.3080(2) 0.0647(19) Uani 1 1 d . . .
H14A H 0.2086 0.8739 0.2999 0.078 Uiso 1 1 calc R . .
C15 C 0.1096(5) 0.8611(5) 0.3023(3) 0.082(3) Uani 1 1 d . . .
H15A H 0.0998 0.9124 0.2903 0.098 Uiso 1 1 calc R . .
C16 C 0.0587(5) 0.8101(6) 0.3138(3) 0.080(2) Uani 1 1 d . . .
H16A H 0.0147 0.8264 0.3105 0.096 Uiso 1 1 calc R . .
C17 C 0.0750(4) 0.7332(5) 0.3305(2) 0.0612(18) Uani 1 1 d . . .
N6 N 0.0250(3) 0.6756(4) 0.34056(19) 0.0678(17) Uani 1 1 d . . .
C18 C -0.0257(5) 0.6550(9) 0.3101(3) 0.125(5) Uani 1 1 d . . .
H18A H -0.0572 0.6163 0.3210 0.187 Uiso 1 1 calc R . .
H18B H -0.0046 0.6300 0.2875 0.187 Uiso 1 1 calc R . .
H18C H -0.0482 0.7054 0.3019 0.187 Uiso 1 1 calc R . .
N7 N -0.0182(3) 0.5695(4) 0.37909(17) 0.0553(14) Uani 1 1 d . . .
C19 C 0.0239(3) 0.6343(5) 0.37680(19) 0.0546(16) Uani 1 1 d . . .
C20 C 0.0648(3) 0.6594(4) 0.40870(19) 0.0519(15) Uani 1 1 d . . .
H20A H 0.0924 0.7060 0.4069 0.062 Uiso 1 1 calc R . .
C21 C 0.0619(3) 0.6118(4) 0.44284(19) 0.0520(15) Uani 1 1 d . . .
H21A H 0.0883 0.6264 0.4646 0.062 Uiso 1 1 calc R . .
C22 C 0.0203(3) 0.5422(4) 0.44539(19) 0.0515(15) Uani 1 1 d . . .
H22A H 0.0194 0.5089 0.4681 0.062 Uiso 1 1 calc R . .
C23 C -0.0198(3) 0.5244(4) 0.41262(19) 0.0491(15) Uani 1 1 d . . .
N8 N -0.0670(3) 0.4598(4) 0.41303(19) 0.0607(15) Uani 1 1 d . . .
C24 C -0.1260(4) 0.4685(8) 0.3877(3) 0.101(4) Uani 1 1 d . . .
H24A H -0.1242 0.5209 0.3736 0.152 Uiso 1 1 calc R . .
H24B H -0.1650 0.4672 0.4039 0.152 Uiso 1 1 calc R . .
H24C H -0.1277 0.4230 0.3690 0.152 Uiso 1 1 calc R . .
N9 N 0.0030(2) 0.3571(4) 0.44173(15) 0.0497(12) Uani 1 1 d . . .
C25 C -0.0597(3) 0.3866(5) 0.4360(2) 0.0533(16) Uani 1 1 d . . .
C26 C -0.1140(3) 0.3430(5) 0.4499(2) 0.0576(18) Uani 1 1 d . . .
H26A H -0.1566 0.3641 0.4462 0.069 Uiso 1 1 calc R . .
C27 C -0.1041(3) 0.2683(5) 0.4691(2) 0.0589(18) Uani 1 1 d . . .
H27A H -0.1403 0.2378 0.4780 0.071 Uiso 1 1 calc R . .
C28 C -0.0412(3) 0.2378(5) 0.4753(2) 0.0593(17) Uani 1 1 d . . .
H28A H -0.0342 0.1875 0.4888 0.071 Uiso 1 1 calc R . .
C29 C 0.0117(3) 0.2846(4) 0.46100(19) 0.0497(14) Uani 1 1 d . . .
N10 N 0.0770(3) 0.2549(3) 0.46476(18) 0.0558(14) Uani 1 1 d . . .
C30 C 0.0894(4) 0.1640(5) 0.4613(3) 0.086(3) Uani 1 1 d . . .
H30A H 0.1359 0.1531 0.4650 0.130 Uiso 1 1 calc R . .
H30B H 0.0757 0.1450 0.4353 0.130 Uiso 1 1 calc R . .
H30C H 0.0647 0.1346 0.4812 0.130 Uiso 1 1 calc R . .
N11 N 0.1874(3) 0.2806(3) 0.45053(17) 0.0544(14) Uani 1 1 d . . .
C31 C 0.1318(3) 0.3088(4) 0.46747(19) 0.0479(14) Uani 1 1 d . . .
C32 C 0.1297(3) 0.3846(4) 0.48797(18) 0.0490(14) Uani 1 1 d . . .
H32A H 0.0903 0.4047 0.4985 0.059 Uiso 1 1 calc R . .
C33 C 0.1886(3) 0.4294(4) 0.49218(19) 0.0488(14) Uani 1 1 d . . .
H33A H 0.1891 0.4793 0.5066 0.059 Uiso 1 1 calc R . .
C34 C 0.2458(3) 0.4008(4) 0.4753(2) 0.0514(15) Uani 1 1 d . . .
H34A H 0.2856 0.4299 0.4784 0.062 Uiso 1 1 calc R . .
C35 C 0.2427(3) 0.3267(4) 0.4534(2) 0.0502(15) Uani 1 1 d . . .
N12 N 0.2973(3) 0.2936(3) 0.4338(2) 0.0629(16) Uani 1 1 d . . .
C36 C 0.2925(4) 0.2090(5) 0.4168(3) 0.071(2) Uani 1 1 d . . .
H36A H 0.3329 0.1959 0.4032 0.106 Uiso 1 1 calc R . .
H36B H 0.2559 0.2067 0.3984 0.106 Uiso 1 1 calc R . .
H36C H 0.2856 0.1690 0.4378 0.106 Uiso 1 1 calc R . .
C37 C 0.1556(3) 0.4432(4) 0.35921(17) 0.0409(13) Uani 1 1 d . A .
C38 C 0.1184(4) 0.3925(7) 0.3437(2) 0.077(3) Uani 1 1 d . . .
C39 C 0.0887(8) 0.3103(9) 0.3252(3) 0.073(5) Uani 0.60(2) 1 d PD A 1
C40 C 0.1036(13) 0.2298(9) 0.3473(5) 0.109(8) Uani 0.60(2) 1 d PD A 1
H40A H 0.0803 0.1842 0.3348 0.163 Uiso 0.60(2) 1 calc PR A 1
H40B H 0.0895 0.2350 0.3744 0.163 Uiso 0.60(2) 1 calc PR A 1
H40C H 0.1505 0.2191 0.3468 0.163 Uiso 0.60(2) 1 calc PR A 1
C41 C 0.0150(10) 0.3294(17) 0.3257(7) 0.121(11) Uani 0.60(2) 1 d PD A 1
H41A H -0.0090 0.2834 0.3141 0.182 Uiso 0.60(2) 1 calc PR A 1
H41B H 0.0064 0.3796 0.3108 0.182 Uiso 0.60(2) 1 calc PR A 1
H41C H 0.0010 0.3372 0.3527 0.182 Uiso 0.60(2) 1 calc PR A 1
C42 C 0.1137(12) 0.3076(13) 0.2828(6) 0.089(8) Uani 0.60(2) 1 d PD A 1
H42A H 0.0931 0.2616 0.2689 0.134 Uiso 0.60(2) 1 calc PR A 1
H42B H 0.1609 0.3002 0.2830 0.134 Uiso 0.60(2) 1 calc PR A 1
H42C H 0.1027 0.3593 0.2696 0.134 Uiso 0.60(2) 1 calc PR A 1
C39' C 0.0668(10) 0.369(2) 0.3141(7) 0.090(11) Uani 0.40(2) 1 d PD A 2
C40' C 0.034(3) 0.291(3) 0.3336(13) 0.21(5) Uani 0.40(2) 1 d PD A 2
H40D H -0.0018 0.2716 0.3168 0.322 Uiso 0.40(2) 1 calc PR A 2
H40E H 0.0166 0.3065 0.3591 0.322 Uiso 0.40(2) 1 calc PR A 2
H40F H 0.0661 0.2474 0.3368 0.322 Uiso 0.40(2) 1 calc PR A 2
C41' C 0.0126(16) 0.433(4) 0.3007(11) 0.29(5) Uani 0.40(2) 1 d PD A 2
H41D H -0.0169 0.4063 0.2820 0.432 Uiso 0.40(2) 1 calc PR A 2
H41E H 0.0332 0.4804 0.2884 0.432 Uiso 0.40(2) 1 calc PR A 2
H41F H -0.0120 0.4510 0.3234 0.432 Uiso 0.40(2) 1 calc PR A 2
C42' C 0.106(2) 0.339(2) 0.2765(10) 0.116(16) Uani 0.40(2) 1 d PD A 2
H42D H 0.0748 0.3242 0.2558 0.174 Uiso 0.40(2) 1 calc PR A 2
H42E H 0.1327 0.2917 0.2832 0.174 Uiso 0.40(2) 1 calc PR A 2
H42F H 0.1336 0.3842 0.2673 0.174 Uiso 0.40(2) 1 calc PR A 2
S1 S -0.33475(8) 0.41207(10) 0.45423(5) 0.0476(4) Uani 1 1 d . . .
O1 O -0.2692(3) 0.3995(4) 0.47003(15) 0.0691(14) Uani 1 1 d . . .
O2 O -0.3679(3) 0.3374(3) 0.44034(19) 0.0765(17) Uani 1 1 d . . .
O3 O -0.3757(3) 0.4679(3) 0.47650(15) 0.0658(13) Uani 1 1 d . . .
C43 C -0.3205(3) 0.4685(5) 0.4084(2) 0.0566(16) Uani 1 1 d . . .
F11 F -0.3758(2) 0.4872(4) 0.38903(15) 0.0945(17) Uani 1 1 d . . .
F12 F -0.2898(2) 0.5414(3) 0.41579(17) 0.0840(14) Uani 1 1 d . . .
F13 F -0.2814(2) 0.4245(3) 0.38449(12) 0.0715(12) Uani 1 1 d . . .
S2 S 0.19759(12) 0.53534(14) 0.24498(7) 0.0772(6) Uani 1 1 d D . .
C44 C 0.2328(5) 0.5962(6) 0.2060(3) 0.094(3) Uani 1 1 d D B .
O4 O 0.2316(6) 0.5742(9) 0.2804(3) 0.084(5) Uani 0.511(14) 1 d PD B 1
O5 O 0.1302(5) 0.5551(9) 0.2496(5) 0.091(5) Uani 0.511(14) 1 d PD B 1
O6 O 0.2166(8) 0.4554(7) 0.2402(7) 0.155(14) Uani 0.511(14) 1 d PD B 1
F21 F 0.1890(8) 0.6378(12) 0.1841(6) 0.120(7) Uani 0.511(14) 1 d PD B 1
F22 F 0.2715(13) 0.5579(11) 0.1790(6) 0.166(11) Uani 0.511(14) 1 d PD B 1
F23 F 0.2728(12) 0.6558(15) 0.2212(6) 0.181(10) Uani 0.511(14) 1 d PD B 1
O4' O 0.1595(11) 0.4841(11) 0.2150(5) 0.139(9) Uani 0.489(14) 1 d PD B 2
O5' O 0.1637(13) 0.5918(14) 0.2640(6) 0.199(15) Uani 0.489(14) 1 d PD B 2
O6' O 0.2521(12) 0.4895(15) 0.2573(6) 0.184(14) Uani 0.489(14) 1 d PD B 2
F21' F 0.2034(11) 0.569(2) 0.1743(5) 0.217(16) Uani 0.489(14) 1 d PD B 2
F22' F 0.2939(7) 0.5832(14) 0.2048(5) 0.119(7) Uani 0.489(14) 1 d PD B 2
F23' F 0.2180(14) 0.6737(11) 0.2109(9) 0.214(14) Uani 0.489(14) 1 d PD B 2
Ag4 Ag 0.33668(9) 0.55980(9) 0.30552(4) 0.0830(4) Uani 0.50 1 d P . .
S3 S 0.4594(6) 0.5733(6) 0.2509(3) 0.148(5) Uani 0.50 1 d PD . .
O7 O 0.4403(14) 0.6519(11) 0.2645(6) 0.141(11) Uani 0.50 1 d PD . .
O8 O 0.4376(14) 0.5934(12) 0.2098(5) 0.121(8) Uani 0.50 1 d PD . .
O9 O 0.4073(7) 0.5278(9) 0.2598(5) 0.114(6) Uani 0.50 1 d PD . .
C45 C 0.5323(7) 0.5523(7) 0.2479(3) 0.018(2) Uiso 0.50 1 d PD . .
F31 F 0.5363(8) 0.4750(8) 0.2266(4) 0.119(4) Uani 0.50 1 d PD . .
F32 F 0.5489(12) 0.5529(12) 0.2932(5) 0.147(10) Uani 0.50 1 d PD . .
F33 F 0.5676(14) 0.6278(16) 0.2284(6) 0.212(17) Uani 0.50 1 d PD . .
O10 O 0.3172(5) 0.4241(8) 0.3171(3) 0.083(4) Uani 0.50 1 d P B .
C46 C 0.3448(9) 0.3549(10) 0.3085(4) 0.067(4) Uani 0.50 1 d P . .
H46A H 0.3163 0.3093 0.3160 0.100 Uiso 0.50 1 calc PR B .
H46B H 0.3862 0.3503 0.3227 0.100 Uiso 0.50 1 calc PR . .
H46C H 0.3527 0.3525 0.2804 0.100 Uiso 0.50 1 calc PR . .
O1W O -0.0208(9) 0.0365(12) 0.4773(5) 0.125(5) Uani 0.50 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
C37 Ag1 N9 154.2(2) . .
C37 Ag1 C38 30.4(2) . .
N9 Ag1 C38 123.8(2) . .
C37 Ag1 C22 122.3(2) . .
N9 Ag1 C22 73.5(2) . .
C38 Ag1 C22 133.1(3) . .
C37 Ag2 N5 168.0(2) . .
C37 Ag2 Ag3 44.32(16) . .
N5 Ag2 Ag3 144.88(14) . .
C37 Ag3 N1 164.1(2) . .
C37 Ag3 Ag2 44.77(16) . .
N1 Ag3 Ag2 151.08(14) . .
C1 N1 C5 118.8(5) . .
C1 N1 Ag3 116.9(5) . .
C5 N1 Ag3 122.2(4) . .
N1 C1 C2 122.3(7) . .
N1 C1 N12 117.4(5) . .
C2 C1 N12 120.2(7) . .
C3 C2 C1 118.4(7) . .
C4 C3 C2 120.3(7) . .
C3 C4 C5 119.3(7) . .
N1 C5 N2 118.1(5) . .
N1 C5 C4 120.9(7) . .
N2 C5 C4 120.9(6) . .
C5 N2 C7 122.7(5) . .
C5 N2 C6 118.1(6) . .
C7 N2 C6 118.8(6) . .
C11 N3 C7 119.0(5) . .
C11 N3 Ag4 121.7(4) . .
C7 N3 Ag4 110.2(4) . .
N3 C7 C8 122.9(6) . .
N3 C7 N2 115.3(5) . .
C8 C7 N2 121.7(5) . .
C9 C8 C7 117.4(6) . .
C8 C9 C10 121.0(6) . .
C9 C10 C11 117.7(6) . .
N3 C11 N4 116.9(5) . .
N3 C11 C10 121.9(6) . .
N4 C11 C10 121.1(6) . .
C13 N4 C11 121.9(5) . .
C13 N4 C12 119.3(6) . .
C11 N4 C12 118.9(6) . .
C17 N5 C13 119.5(6) . .
C17 N5 Ag2 118.3(5) . .
C13 N5 Ag2 120.5(4) . .
N5 C13 N4 118.7(5) . .
N5 C13 C14 120.8(7) . .
N4 C13 C14 120.5(6) . .
C15 C14 C13 117.9(8) . .
C14 C15 C16 121.7(7) . .
C15 C16 C17 117.7(8) . .
N5 C17 C16 122.2(8) . .
N5 C17 N6 117.3(6) . .
C16 C17 N6 120.5(7) . .
C19 N6 C17 122.7(6) . .
C19 N6 C18 119.2(7) . .
C17 N6 C18 118.0(6) . .
C23 N7 C19 118.9(6) . .
N7 C19 N6 115.6(6) . .
N7 C19 C20 122.9(6) . .
N6 C19 C20 121.5(7) . .
C21 C20 C19 116.8(7) . .
C20 C21 C22 121.3(6) . .
C23 C22 C21 117.3(6) . .
C23 C22 Ag1 78.8(4) . .
C21 C22 Ag1 103.8(4) . .
N7 C23 C22 122.7(7) . .
N7 C23 N8 115.1(6) . .
C22 C23 N8 122.1(6) . .
C23 N8 C25 123.1(5) . .
C23 N8 C24 118.3(7) . .
C25 N8 C24 118.6(7) . .
C29 N9 C25 119.0(6) . .
C29 N9 Ag1 120.5(4) . .
C25 N9 Ag1 119.9(5) . .
N9 C25 C26 121.1(7) . .
N9 C25 N8 117.2(6) . .
C26 C25 N8 121.6(6) . .
C27 C26 C25 119.0(7) . .
C26 C27 C28 120.7(6) . .
C27 C28 C29 117.9(7) . .
N9 C29 C28 122.3(6) . .
N9 C29 N10 117.0(6) . .
C28 C29 N10 120.7(6) . .
C31 N10 C29 122.5(5) . .
C31 N10 C30 118.2(6) . .
C29 N10 C30 118.9(6) . .
C35 N11 C31 119.1(6) . .
N11 C31 C32 122.0(6) . .
N11 C31 N10 115.5(6) . .
C32 C31 N10 122.5(5) . .
C33 C32 C31 117.8(6) . .
C34 C33 C32 120.6(6) . .
C33 C34 C35 117.9(6) . .
N11 C35 N12 114.9(6) . .
N11 C35 C34 122.4(5) . .
N12 C35 C34 122.6(6) . .
C35 N12 C1 122.8(6) . .
C35 N12 C36 118.9(6) . .
C1 N12 C36 118.1(5) . .
C38 C37 Ag3 139.6(6) . .
C38 C37 Ag2 125.3(6) . .
Ag3 C37 Ag2 90.9(2) . .
C38 C37 Ag1 81.2(4) . .
Ag3 C37 Ag1 104.6(2) . .
Ag2 C37 Ag1 109.7(2) . .
C37 C38 C39' 151.8(17) . .
C37 C38 C39 163.2(11) . .
C39' C38 C39 42.2(11) . .
C37 C38 Ag1 68.4(4) . .
C39' C38 Ag1 120.2(8) . .
C39 C38 Ag1 115.5(6) . .
C40 C39 C41 110.8(11) . .
C40 C39 C42 111.8(10) . .
C41 C39 C42 110.5(11) . .
C40 C39 C38 116.2(11) . .
C41 C39 C38 101.5(12) . .
C42 C39 C38 105.5(12) . .
C38 C39' C41' 121.3(17) . .
C38 C39' C40' 103(2) . .
C41' C39' C40' 109.8(16) . .
C38 C39' C42' 105(2) . .
C41' C39' C42' 108.5(15) . .
C40' C39' C42' 108.5(14) . .
O3 S1 O1 115.3(3) . .
O3 S1 O2 114.5(3) . .
O1 S1 O2 115.3(3) . .
O3 S1 C43 103.5(3) . .
O1 S1 C43 103.4(3) . .
O2 S1 C43 102.2(4) . .
F11 C43 F13 108.7(6) . .
F11 C43 F12 106.4(6) . .
F13 C43 F12 107.1(6) . .
F11 C43 S1 113.1(5) . .
F13 C43 S1 110.7(5) . .
F12 C43 S1 110.6(5) . .
O5' S2 O6 150.3(16) . .
O5' S2 O6' 129.7(10) . .
O6 S2 O6' 46.0(11) . .
O5' S2 O5 43.8(11) . .
O6 S2 O5 120.3(8) . .
O6' S2 O5 148.7(12) . .
O5' S2 O4 64.1(10) . .
O6 S2 O4 111.0(10) . .
O6' S2 O4 67.9(10) . .
O5 S2 O4 104.8(7) . .
O5' S2 O4' 116.0(11) . .
O6 S2 O4' 63.1(10) . .
O6' S2 O4' 108.3(9) . .
O5 S2 O4' 73.0(10) . .
O4 S2 O4' 169.3(9) . .
O5' S2 C44 101.5(14) . .
O6 S2 C44 108.2(9) . .
O6' S2 C44 100.7(11) . .
O5 S2 C44 110.6(7) . .
O4 S2 C44 100.1(6) . .
O4' S2 C44 90.4(8) . .
F22' C44 F23' 113.3(13) . .
F22' C44 F21' 111.4(12) . .
F23' C44 F21' 108.6(12) . .
F22' C44 F21 135.9(13) . .
F23' C44 F21 55.5(11) . .
F21' C44 F21 53.5(12) . .
F22' C44 F23 62.7(11) . .
F23' C44 F23 53.8(11) . .
F21' C44 F23 145.0(17) . .
F21 C44 F23 104.7(12) . .
F22' C44 F22 47.7(10) . .
F23' C44 F22 131.2(16) . .
F21' C44 F22 63.7(12) . .
F21 C44 F22 103.8(11) . .
F23 C44 F22 103.1(12) . .
F22' C44 S2 109.5(9) . .
F23' C44 S2 109.6(12) . .
F21' C44 S2 104.2(13) . .
F21 C44 S2 114.4(10) . .
F23 C44 S2 110.3(11) . .
F22 C44 S2 119.0(11) . .
S2 O4 Ag4 131.8(8) . .
S2 O6' Ag4 118.4(14) . .
O9 Ag4 O10 90.8(5) . .
O9 Ag4 O4 112.0(6) . .
O10 Ag4 O4 89.9(4) . .
O9 Ag4 N3 145.0(4) . .
O10 Ag4 N3 109.3(3) . .
O4 Ag4 N3 96.9(3) . .
O9 Ag4 F33 42.4(5) . 2_655
O10 Ag4 F33 129.6(5) . 2_655
O4 Ag4 F33 120.3(6) . 2_655
N3 Ag4 F33 106.0(6) . 2_655
O9 Ag4 O6' 83.5(6) . .
O10 Ag4 O6' 64.9(5) . .
O4 Ag4 O6' 37.9(4) . .
N3 Ag4 O6' 130.7(5) . .
F33 Ag4 O6' 114.0(8) 2_655 .
C45 S3 F33 140(4) 2_655 2_655
C45 S3 O9 81(4) 2_655 .
F33 S3 O9 84.3(17) 2_655 .
C45 S3 O7 153(4) 2_655 .
F33 S3 O7 20.1(18) 2_655 .
O9 S3 O7 101.4(14) . .
C45 S3 O8 115(3) 2_655 .
F33 S3 O8 104.1(16) 2_655 .
O9 S3 O8 95.8(13) . .
O7 S3 O8 91.7(13) . .
C45 S3 C45 52(3) 2_655 .
F33 S3 C45 128.7(17) 2_655 .
O9 S3 C45 132.3(13) . .
O7 S3 C45 119.7(15) . .
O8 S3 C45 105.4(12) . .
C45 S3 F32 87(3) 2_655 2_655
F33 S3 F32 130.5(17) 2_655 2_655
O9 S3 F32 91.3(14) . 2_655
O7 S3 F32 118.9(16) . 2_655
O8 S3 F32 27.2(12) . 2_655
C45 S3 F32 89.2(11) . 2_655
C45 S3 S3 64(4) 2_655 2_655
F33 S3 S3 117.8(16) 2_655 2_655
O9 S3 S3 144.1(12) . 2_655
O7 S3 S3 107.1(14) . 2_655
O8 S3 S3 104.6(15) . 2_655
C45 S3 S3 12.9(6) . 2_655
F32 S3 S3 93.6(10) 2_655 2_655
C45 S3 F31 30(3) 2_655 2_655
F33 S3 F31 113.9(14) 2_655 2_655
O9 S3 F31 56.0(10) . 2_655
O7 S3 F31 132.9(12) . 2_655
O8 S3 F31 127.8(11) . 2_655
C45 S3 F31 77.6(9) . 2_655
F32 S3 F31 103.6(10) 2_655 2_655
S3 S3 F31 88.3(8) 2_655 2_655
F33 O7 S3 63(3) 2_655 .
F33 O7 C45 60(3) 2_655 2_655
S3 O7 C45 5.6(8) . 2_655
F32 O8 S3 80(3) 2_655 .
F32 O8 C45 68(3) 2_655 2_655
S3 O8 C45 11.8(7) . 2_655
C45 O9 S3 16.5(8) 2_655 .
C45 O9 F31 61.2(9) 2_655 2_655
S3 O9 F31 76.7(11) . 2_655
C45 O9 F33 59.7(9) 2_655 2_655
S3 O9 F33 46.1(9) . 2_655
F31 O9 F33 103.4(13) 2_655 2_655
C45 O9 Ag4 133.7(10) 2_655 .
S3 O9 Ag4 124.3(8) . .
F31 O9 Ag4 114.9(12) 2_655 .
F33 O9 Ag4 79.1(9) 2_655 .
S3 C45 O9 83(4) 2_655 2_655
S3 C45 C45 115(4) 2_655 2_655
O9 C45 C45 161.7(10) 2_655 2_655
S3 C45 F31 142(4) 2_655 .
O9 C45 F31 65.5(11) 2_655 .
C45 C45 F31 96.6(9) 2_655 .
S3 C45 S3 103(4) 2_655 .
O9 C45 S3 171.0(12) 2_655 .
C45 C45 S3 13.0(6) 2_655 .
F31 C45 S3 106.5(9) . .
S3 C45 F33 31(3) 2_655 .
O9 C45 F33 73.4(15) 2_655 .
C45 C45 F33 120.5(14) 2_655 .
F31 C45 F33 115.3(11) . .
S3 C45 F33 108.0(15) . .
S3 C45 F32 79(3) 2_655 .
O9 C45 F32 90.2(14) 2_655 .
C45 C45 F32 95.7(17) 2_655 .
F31 C45 F32 119.0(10) . .
S3 C45 F32 97.6(12) . .
F33 C45 F32 108.4(10) . .
S3 C45 O8 54(3) 2_655 2_655
O9 C45 O8 87.4(13) 2_655 2_655
C45 C45 O8 105.2(14) 2_655 2_655
F31 C45 O8 138.0(13) . 2_655
S3 C45 O8 101.6(12) . 2_655
F33 C45 O8 83.8(11) . 2_655
F32 C45 O8 25.0(9) . 2_655
S3 C45 O7 21(3) 2_655 2_655
O9 C45 O7 85.7(13) 2_655 2_655
C45 C45 O7 110.2(11) 2_655 2_655
F31 C45 O7 130.5(13) . 2_655
S3 C45 O7 97.3(13) . 2_655
F33 C45 O7 15.6(15) . 2_655
F32 C45 O7 99.5(12) . 2_655
O8 C45 O7 74.4(10) 2_655 2_655
C45 F31 O9 53.3(9) . 2_655
C45 F31 S3 7.5(8) . 2_655
O9 F31 S3 47.2(7) 2_655 2_655
O8 F32 S3 73(2) 2_655 2_655
O8 F32 C45 87(2) 2_655 .
S3 F32 C45 14.0(7) 2_655 .
O7 F33 S3 97(4) 2_655 2_655
O7 F33 C45 105(4) 2_655 .
S3 F33 C45 9.1(9) 2_655 .
O7 F33 O9 136(5) 2_655 2_655
S3 F33 O9 49.6(12) 2_655 2_655
C45 F33 O9 46.9(10) . 2_655
O7 F33 Ag4 147(5) 2_655 2_655
S3 F33 Ag4 107.4(19) 2_655 2_655
C45 F33 Ag4 102.6(15) . 2_655
O9 F33 Ag4 58.4(10) 2_655 2_655
C46 O10 Ag4 136.4(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 C37 2.231(6) .
Ag1 N9 2.264(5) .
Ag1 C38 2.372(7) .
Ag1 C22 2.668(6) .
Ag2 C37 2.126(6) .
Ag2 N5 2.212(5) .
Ag2 Ag3 3.0188(8) .
Ag3 C37 2.109(6) .
Ag3 N1 2.227(5) .
N1 C1 1.339(8) .
N1 C5 1.353(8) .
C1 C2 1.396(9) .
C1 N12 1.406(9) .
C2 C3 1.375(12) .
C3 C4 1.356(12) .
C4 C5 1.408(9) .
C5 N2 1.378(9) .
N2 C7 1.406(8) .
N2 C6 1.444(9) .
N3 C11 1.328(8) .
N3 C7 1.339(8) .
N3 Ag4 2.325(5) .
C7 C8 1.392(8) .
C8 C9 1.374(9) .
C9 C10 1.375(8) .
C10 C11 1.411(9) .
C11 N4 1.399(8) .
N4 C13 1.385(8) .
N4 C12 1.451(8) .
N5 C17 1.340(9) .
N5 C13 1.346(8) .
C13 C14 1.405(9) .
C14 C15 1.364(12) .
C15 C16 1.367(13) .
C16 C17 1.384(10) .
C17 N6 1.406(10) .
N6 C19 1.384(9) .
N6 C18 1.476(11) .
N7 C23 1.337(9) .
N7 C19 1.339(9) .
C19 C20 1.403(9) .
C20 C21 1.377(9) .
C21 C22 1.393(10) .
C22 C23 1.389(9) .
C23 N8 1.401(9) .
N8 C25 1.405(9) .
N8 C24 1.462(10) .
N9 C29 1.334(9) .
N9 C25 1.361(8) .
C25 C26 1.381(9) .
C26 C27 1.367(11) .
C27 C28 1.370(10) .
C28 C29 1.390(9) .
C29 N10 1.402(8) .
N10 C31 1.400(8) .
N10 C30 1.474(9) .
N11 C35 1.337(9) .
N11 C31 1.339(7) .
C31 C32 1.391(9) .
C32 C33 1.390(9) .
C33 C34 1.367(9) .
C34 C35 1.393(10) .
C35 N12 1.390(8) .
N12 C36 1.466(10) .
C37 C38 1.215(10) .
C38 C39' 1.48(2) .
C38 C39 1.566(14) .
C39 C40 1.509(15) .
C39 C41 1.515(17) .
C39 C42 1.518(16) .
C39' C41' 1.55(3) .
C39' C40' 1.56(3) .
C39' C42' 1.57(3) .
S1 O3 1.430(5) .
S1 O1 1.432(5) .
S1 O2 1.439(5) .
S1 C43 1.807(7) .
C43 F11 1.320(8) .
C43 F13 1.331(8) .
C43 F12 1.338(9) .
S2 O5' 1.300(13) .
S2 O6 1.339(11) .
S2 O6' 1.379(14) .
S2 O5 1.404(10) .
S2 O4 1.501(9) .
S2 O4' 1.501(13) .
S2 C44 1.782(11) .
C44 F22' 1.249(15) .
C44 F23' 1.280(16) .
C44 F21' 1.287(15) .
C44 F21 1.322(14) .
C44 F23 1.342(14) .
C44 F22 1.346(13) .
O4 Ag4 2.283(12) .
O6' Ag4 2.59(3) .
Ag4 O9 2.166(12) .
Ag4 O10 2.231(13) .
Ag4 F33 2.50(3) 2_655
S3 C45 0.375(17) 2_655
S3 F33 1.24(2) 2_655
S3 O9 1.313(13) .
S3 O7 1.388(14) .
S3 O8 1.480(18) .
S3 C45 1.510(13) .
S3 F32 1.53(2) 2_655
S3 S3 1.64(2) 2_655
S3 F31 1.741(17) 2_655
O7 F33 0.48(4) 2_655
O7 C45 1.731(19) 2_655
O8 F32 0.71(3) 2_655
O8 C45 1.67(3) 2_655
O9 C45 1.31(2) 2_655
O9 F31 1.48(2) 2_655
O9 F33 1.72(3) 2_655
C45 S3 0.375(17) 2_655
C45 O9 1.31(2) 2_655
C45 C45 1.31(3) 2_655
C45 F31 1.428(14) .
C45 F33 1.546(18) .
C45 F32 1.555(16) .
C45 O8 1.67(3) 2_655
C45 O7 1.731(19) 2_655
F31 O9 1.48(2) 2_655
F31 S3 1.741(17) 2_655
F32 O8 0.71(3) 2_655
F32 S3 1.53(2) 2_655
F33 O7 0.48(4) 2_655
F33 S3 1.24(2) 2_655
F33 O9 1.72(3) 2_655
F33 Ag4 2.50(3) 2_655
O10 C46 1.268(18) .
