#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/27/4122771.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_4122771
loop_
_publ_author_name
'Bassanetti, Irene'
'Comotti, Angiolina'
'Sozzani, Piero'
'Bracco, Silvia'
'Calestani, Gianluca'
'Mezzadri, Francesco'
'Marchiò, Luciano'
_publ_section_title
;
 Porous molecular crystals by macrocyclic coordination supramolecules.
;
_journal_issue                   42
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14883
_journal_page_last               14895
_journal_paper_doi               10.1021/ja507555j
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C50 H52 Ag2 F6 N8 O6 S4, 0.25(C4 H10 O)'
_chemical_formula_sum            'C51 H54.5 Ag2 F6 N8 O6.25 S4'
_chemical_formula_weight         1337.51
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.775(1)
_cell_length_b                   21.080(1)
_cell_length_c                   27.323(2)
_cell_measurement_reflns_used    21234
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      1.49
_cell_volume                     12541.7(12)
_computing_cell_refinement       Saint
_computing_data_collection       Smart
_computing_data_reduction        Saint
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    Sir2004
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart APEXII CCD'
_diffrn_measurement_method       'theta & omega scan'
_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  0.0874
_diffrn_reflns_av_sigmaI/netI    0.0717
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            65160
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.49
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.825
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5428
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         11099
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1343
_refine_ls_R_factor_gt           0.0555
_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)+(0.0490P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1258
_reflns_number_gt                5457
_reflns_number_total             11099
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja507555j_si_002.cif
_cod_data_source_block           ib222ae
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 4122761--4122771.cif.
;
_cod_original_sg_symbol_Hall     -P2ac2ab
_cod_original_sg_symbol_H-M      Pbca
_cod_original_formula_sum        'C51 H54.50 Ag2 F6 N8 O6.25 S4'
_cod_database_code               4122771
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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 0.176503(18) 0.09836(2) -0.251633(17) 0.07589(16) Uani 1 1 d . . .
Ag2 Ag 0.005806(19) 0.34442(2) -0.391215(18) 0.08315(18) Uani 1 1 d . . .
S16 S -0.11696(6) 0.54056(7) -0.30919(5) 0.0646(4) Uani 1 1 d . . .
S13 S 0.08172(6) 0.28772(7) -0.34055(6) 0.0714(4) Uani 1 1 d . . .
S18 S 0.11204(11) 0.29575(11) -0.47847(7) 0.1140(7) Uani 1 1 d . . .
N14 N -0.08121(16) 0.46030(19) -0.40127(14) 0.0556(10) Uani 1 1 d . . .
N22 N 0.21545(18) 0.0751(2) -0.32827(15) 0.0648(12) Uani 1 1 d . . .
N15 N -0.1407(2) 0.3652(2) -0.40386(15) 0.0658(12) Uani 1 1 d . . .
N12 N 0.20540(19) 0.1143(2) -0.36676(19) 0.0711(12) Uani 1 1 d . . .
N11 N 0.19898(18) 0.2116(2) -0.3232(2) 0.0725(13) Uani 1 1 d . . .
C66 C -0.11297(19) 0.4105(3) -0.32313(19) 0.0552(13) Uani 1 1 d . . .
N21 N 0.1890(2) 0.2008(2) -0.2745(2) 0.0783(14) Uani 1 1 d . . .
C46 C -0.0977(2) 0.3373(3) -0.2562(3) 0.0779(17) Uani 1 1 d . . .
H46 H -0.0933 0.2957 -0.2455 0.093 Uiso 1 1 calc R . .
C86 C -0.0404(2) 0.5711(2) -0.30920(18) 0.0569(13) Uani 1 1 d . . .
C14 C 0.0094(2) 0.4931(3) -0.42030(19) 0.0626(14) Uani 1 1 d . . .
C24 C -0.0329(3) 0.5280(3) -0.4460(2) 0.0722(16) Uani 1 1 d . . .
H24 H -0.0238 0.5604 -0.4679 0.087 Uiso 1 1 calc R . .
C26 C -0.0995(2) 0.4472(3) -0.2402(2) 0.0762(16) Uani 1 1 d . . .
H26 H -0.0974 0.4805 -0.2179 0.091 Uiso 1 1 calc R . .
C13 C 0.1700(2) 0.1722(3) -0.3589(2) 0.0679(15) Uani 1 1 d . . .
H13 H 0.1715 0.1957 -0.3898 0.081 Uiso 1 1 calc R . .
C76 C -0.10863(19) 0.4600(3) -0.2898(2) 0.0594(14) Uani 1 1 d . . .
C56 C -0.1084(2) 0.3492(3) -0.3051(2) 0.0710(16) Uani 1 1 d . . .
H56 H -0.1128 0.3153 -0.3265 0.085 Uiso 1 1 calc R . .
O38 O 0.1040(3) 0.2409(2) -0.45004(18) 0.148(2) Uani 1 1 d . . .
C63 C -0.0015(2) 0.1919(3) -0.3307(2) 0.092(2) Uani 1 1 d . . .
H63 H -0.0292 0.2244 -0.3242 0.111 Uiso 1 1 calc R . .
C123 C 0.0774(3) 0.4042(3) -0.2252(3) 0.095(2) Uani 1 1 d . . .
H123 H 0.0831 0.4476 -0.2210 0.115 Uiso 1 1 calc R . .
N25 N -0.0929(2) 0.3270(2) -0.41780(17) 0.0763(13) Uani 1 1 d . . .
N24 N -0.01981(17) 0.4501(2) -0.39195(15) 0.0615(11) Uani 1 1 d . . .
C34 C -0.0902(2) 0.5076(3) -0.43409(19) 0.0638(14) Uani 1 1 d . . .
C23 C 0.1016(2) 0.1584(3) -0.34884(19) 0.0657(14) Uani 1 1 d . . .
C133 C 0.0806(3) 0.3784(3) -0.2712(3) 0.0878(18) Uani 1 1 d . . .
H133 H 0.0885 0.4049 -0.2977 0.105 Uiso 1 1 calc R . .
C83 C 0.0724(2) 0.3140(3) -0.2794(2) 0.0667(15) Uani 1 1 d . . .
C25 C -0.1828(3) 0.2854(3) -0.4413(2) 0.0915(19) Uani 1 1 d . . .
H25 H -0.2110 0.2573 -0.4549 0.110 Uiso 1 1 calc R . .
C35 C -0.1957(3) 0.3411(3) -0.4179(2) 0.0732(16) Uani 1 1 d . . .
C54 C -0.1522(2) 0.5263(3) -0.4511(2) 0.093(2) Uani 1 1 d . . .
H54A H -0.1707 0.4916 -0.4685 0.140 Uiso 1 1 calc R . .
H54B H -0.1489 0.5623 -0.4725 0.140 Uiso 1 1 calc R . .
H54C H -0.1772 0.5372 -0.4234 0.140 Uiso 1 1 calc R . .
O18 O 0.0653(3) 0.3419(3) -0.47256(17) 0.167(3) Uani 1 1 d . . .
C33 C 0.0809(2) 0.0965(3) -0.3515(2) 0.0863(18) Uani 1 1 d . . .
H33 H 0.1081 0.0641 -0.3592 0.104 Uiso 1 1 calc R . .
C73 C 0.0595(2) 0.2063(3) -0.33932(19) 0.0653(15) Uani 1 1 d . . .
F28 F 0.1131(3) 0.3160(3) -0.57060(18) 0.204(3) Uani 1 1 d . . .
C93 C 0.0608(2) 0.2760(3) -0.2393(3) 0.0816(18) Uani 1 1 d . . .
H93 H 0.0556 0.2325 -0.2435 0.098 Uiso 1 1 calc R . .
C43 C 0.0189(3) 0.0825(3) -0.3426(3) 0.105(2) Uani 1 1 d . . .
H43 H 0.0053 0.0407 -0.3441 0.126 Uiso 1 1 calc R . .
C12 C 0.2463(2) 0.0256(3) -0.3467(3) 0.0778(17) Uani 1 1 d . . .
C116 C 0.0749(2) 0.6282(3) -0.3145(2) 0.0775(17) Uani 1 1 d . . .
C113 C 0.0657(3) 0.3659(4) -0.1848(3) 0.0884(19) Uani 1 1 d . . .
C106 C 0.0658(3) 0.5736(3) -0.2884(2) 0.094(2) Uani 1 1 d . . .
H106 H 0.0988 0.5551 -0.2720 0.113 Uiso 1 1 calc R . .
C31 C 0.2347(3) 0.2636(3) -0.3308(4) 0.098(2) Uani 1 1 d . . .
C44 C 0.0779(2) 0.4963(3) -0.4189(2) 0.0873(18) Uani 1 1 d . . .
H44A H 0.0908 0.5142 -0.3883 0.131 Uiso 1 1 calc R . .
H44B H 0.0923 0.5224 -0.4453 0.131 Uiso 1 1 calc R . .
H44C H 0.0945 0.4543 -0.4222 0.131 Uiso 1 1 calc R . .
C36 C -0.0935(2) 0.3857(4) -0.2239(2) 0.0798(18) Uani 1 1 d . . .
H36 H -0.0865 0.3775 -0.1909 0.096 Uiso 1 1 calc R . .
C42 C 0.2665(3) -0.0270(3) -0.3128(2) 0.104(2) Uani 1 1 d . . .
H42A H 0.3098 -0.0235 -0.3069 0.156 Uiso 1 1 calc R . .
H42B H 0.2578 -0.0673 -0.3276 0.156 Uiso 1 1 calc R . .
H42C H 0.2447 -0.0237 -0.2824 0.156 Uiso 1 1 calc R . .
C15 C -0.1189(3) 0.2786(3) -0.4408(2) 0.0856(18) Uani 1 1 d . . .
C146 C 0.1384(3) 0.6587(3) -0.3168(3) 0.120(3) Uani 1 1 d . . .
H14A H 0.1561 0.6595 -0.2847 0.180 Uiso 1 1 calc R . .
H14B H 0.1347 0.7013 -0.3290 0.180 Uiso 1 1 calc R . .
H14C H 0.1643 0.6346 -0.3384 0.180 Uiso 1 1 calc R . .
C103 C 0.0569(3) 0.3020(4) -0.1931(3) 0.094(2) Uani 1 1 d . . .
H103 H 0.0481 0.2756 -0.1667 0.113 Uiso 1 1 calc R . .
C32 C 0.2282(3) 0.0901(4) -0.4085(3) 0.105(2) Uani 1 1 d . . .
C45 C -0.0802(3) 0.2264(3) -0.4626(3) 0.126(3) Uani 1 1 d . . .
H45A H -0.0727 0.2353 -0.4966 0.188 Uiso 1 1 calc R . .
H45B H -0.1015 0.1867 -0.4597 0.188 Uiso 1 1 calc R . .
H45C H -0.0418 0.2239 -0.4455 0.188 Uiso 1 1 calc R . .
C96 C 0.0083(3) 0.5452(3) -0.2857(2) 0.095(2) Uani 1 1 d . . .
H96 H 0.0033 0.5081 -0.2677 0.113 Uiso 1 1 calc R . .
C22 C 0.2543(3) 0.0342(4) -0.3968(3) 0.111(2) Uani 1 1 d . . .
H22 H 0.2740 0.0065 -0.4182 0.133 Uiso 1 1 calc R . .
C11 C 0.2197(3) 0.2477(3) -0.2512(3) 0.094(2) Uani 1 1 d . . .
C41 C 0.2194(3) 0.2505(3) -0.1963(3) 0.141(3) Uani 1 1 d . . .
H41A H 0.1929 0.2180 -0.1837 0.212 Uiso 1 1 calc R . .
H41B H 0.2048 0.2913 -0.1858 0.212 Uiso 1 1 calc R . .
H41C H 0.2604 0.2440 -0.1843 0.212 Uiso 1 1 calc R . .
C21 C 0.2479(3) 0.2860(4) -0.2864(5) 0.125(3) Uani 1 1 d . . .
H21 H 0.2720 0.3214 -0.2798 0.151 Uiso 1 1 calc R . .
C136 C -0.0314(3) 0.6241(3) -0.3362(2) 0.0906(19) Uani 1 1 d . . .
H136 H -0.0641 0.6419 -0.3531 0.109 Uiso 1 1 calc R . .
C55 C -0.2541(3) 0.3733(3) -0.4053(2) 0.095(2) Uani 1 1 d . . .
H55A H -0.2568 0.3783 -0.3705 0.143 Uiso 1 1 calc R . .
H55B H -0.2880 0.3481 -0.4167 0.143 Uiso 1 1 calc R . .
H55C H -0.2552 0.4142 -0.4208 0.143 Uiso 1 1 calc R . .
C18 C 0.0996(6) 0.2677(6) -0.5397(4) 0.167(5) Uani 1 1 d . . .
C51 C 0.2535(3) 0.2862(4) -0.3804(3) 0.161(4) Uani 1 1 d . . .
H51A H 0.2699 0.2513 -0.3988 0.242 Uiso 1 1 calc R . .
H51B H 0.2842 0.3185 -0.3771 0.242 Uiso 1 1 calc R . .
H51C H 0.2184 0.3032 -0.3971 0.242 Uiso 1 1 calc R . .
C53 C -0.0217(3) 0.1303(4) -0.3318(3) 0.115(3) Uani 1 1 d . . .
H53 H -0.0626 0.1210 -0.3252 0.138 Uiso 1 1 calc R . .
O28 O 0.1733(3) 0.3205(5) -0.4814(3) 0.253(4) Uani 1 1 d . . .
C126 C 0.0259(3) 0.6520(3) -0.3390(3) 0.104(2) Uani 1 1 d . . .
H126 H 0.0310 0.6880 -0.3583 0.125 Uiso 1 1 calc R . .
F18 F 0.0437(3) 0.2538(5) -0.5472(3) 0.259(4) Uani 1 1 d . . .
C52 C 0.2215(4) 0.1230(4) -0.4576(3) 0.178(4) Uani 1 1 d . . .
H52A H 0.1788 0.1261 -0.4659 0.267 Uiso 1 1 calc R . .
H52B H 0.2426 0.0989 -0.4823 0.267 Uiso 1 1 calc R . .
H52C H 0.2390 0.1648 -0.4557 0.267 Uiso 1 1 calc R . .
F38 F 0.1362(4) 0.2251(4) -0.5507(2) 0.276(4) Uani 1 1 d . . .
C143 C 0.0614(3) 0.3932(3) -0.1341(3) 0.121(2) Uani 1 1 d . . .
H14D H 0.0223 0.4136 -0.1300 0.182 Uiso 1 1 calc R . .
H14E H 0.0936 0.4238 -0.1295 0.182 Uiso 1 1 calc R . .
H14F H 0.0656 0.3598 -0.1105 0.182 Uiso 1 1 calc R . .
S17 S 0.29763(6) 0.05056(8) -0.17180(6) 0.0814(5) Uani 1 1 d . . .
O27 O 0.25292(18) 0.0037(2) -0.16037(17) 0.1147(15) Uani 1 1 d . . .
O17 O 0.28037(19) 0.0927(2) -0.21092(18) 0.1236(16) Uani 1 1 d . . .
O37 O 0.35878(16) 0.0299(2) -0.17524(18) 0.1111(15) Uani 1 1 d . . .
F17 F 0.3361(2) 0.1496(3) -0.1262(2) 0.214(3) Uani 1 1 d . . .
F27 F 0.2431(3) 0.1289(3) -0.1137(2) 0.186(2) Uani 1 1 d . . .
F37 F 0.3110(4) 0.0709(5) -0.0803(2) 0.261(5) Uani 1 1 d . . .
C17 C 0.2985(4) 0.1013(5) -0.1180(4) 0.140(3) Uani 1 1 d . . .
C16 C -0.1282(2) 0.4233(2) -0.37678(18) 0.0582(14) Uani 1 1 d . . .
H16 H -0.1659 0.4486 -0.3773 0.070 Uiso 1 1 calc R . .
C4S C 0.162(3) -0.098(3) -0.444(3) 0.40(4) Uiso 0.25 1 d PDU A -1
H4S1 H 0.1791 -0.1246 -0.4194 0.594 Uiso 0.25 1 calc PR A -1
H4S2 H 0.1930 -0.0689 -0.4557 0.594 Uiso 0.25 1 calc PR A -1
H4S3 H 0.1477 -0.1232 -0.4710 0.594 Uiso 0.25 1 calc PR A -1
C3S C 0.108(2) -0.060(3) -0.4229(16) 0.27(2) Uiso 0.25 1 d PDU A -1
H3S1 H 0.0759 -0.0876 -0.4110 0.329 Uiso 0.25 1 calc PR A -1
H3S2 H 0.1214 -0.0319 -0.3968 0.329 Uiso 0.25 1 calc PR A -1
O1S O 0.089(2) -0.024(3) -0.4671(17) 0.37(2) Uiso 0.25 1 d PDU A -1
C2S C 0.033(3) 0.014(4) -0.473(3) 0.49(4) Uiso 0.25 1 d PDU A -1
H2S1 H 0.0272 0.0273 -0.4397 0.593 Uiso 0.25 1 calc PR A -1
H2S2 H 0.0035 -0.0201 -0.4776 0.593 Uiso 0.25 1 calc PR A -1
C1S C -0.001(4) 0.067(4) -0.500(4) 0.52(5) Uiso 0.25 1 d PDU A -1
H1S1 H -0.0412 0.0725 -0.4856 0.786 Uiso 0.25 1 calc PR A -1
H1S2 H -0.0051 0.0572 -0.5339 0.786 Uiso 0.25 1 calc PR A -1
H1S3 H 0.0214 0.1063 -0.4963 0.786 Uiso 0.25 1 calc PR A -1
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
N21 Ag1 N22 84.76(19) . .
N21 Ag1 S16 136.85(14) . 3_544
N22 Ag1 S16 135.02(12) . 3_544
N21 Ag1 O17 93.37(16) . .
N22 Ag1 O17 93.47(15) . .
S16 Ag1 O17 98.79(11) 3_544 .
N24 Ag2 N25 85.69(16) . .
N24 Ag2 S13 129.65(11) . .
N25 Ag2 S13 136.65(13) . .
N24 Ag2 O18 97.75(15) . .
N25 Ag2 O18 101.23(19) . .
S13 Ag2 O18 97.89(13) . .
C86 S16 C76 104.3(2) . .
C86 S16 Ag1 108.47(17) . 3_554
C76 S16 Ag1 109.12(18) . 3_554
C83 S13 C73 104.6(3) . .
C83 S13 Ag2 107.52(17) . .
C73 S13 Ag2 107.15(16) . .
O38 S18 O18 114.4(3) . .
O38 S18 O28 116.5(4) . .
O18 S18 O28 115.1(5) . .
O38 S18 C18 103.0(5) . .
O18 S18 C18 102.9(4) . .
O28 S18 C18 102.0(6) . .
C34 N14 N24 112.2(4) . .
C34 N14 C16 126.8(4) . .
N24 N14 C16 121.0(4) . .
C12 N22 N12 105.3(5) . .
C12 N22 Ag1 133.7(4) . .
N12 N22 Ag1 120.9(4) . .
C35 N15 N25 111.8(5) . .
C35 N15 C16 128.6(5) . .
N25 N15 C16 119.6(4) . .
C32 N12 N22 111.6(5) . .
C32 N12 C13 129.6(5) . .
N22 N12 C13 118.7(5) . .
C31 N11 N21 112.0(6) . .
C31 N11 C13 128.1(7) . .
N21 N11 C13 119.8(5) . .
C56 C66 C76 117.5(5) . .
C56 C66 C16 121.5(5) . .
C76 C66 C16 120.7(5) . .
C11 N21 N11 104.9(6) . .
C11 N21 Ag1 128.9(5) . .
N11 N21 Ag1 116.5(4) . .
C36 C46 C56 120.4(6) . .
C36 C46 H46 119.8 . .
C56 C46 H46 119.8 . .
C136 C86 C96 118.4(5) . .
C136 C86 S16 115.7(4) . .
C96 C86 S16 125.9(4) . .
N24 C14 C24 109.8(5) . .
N24 C14 C44 119.1(5) . .
C24 C14 C44 131.2(5) . .
C34 C24 C14 108.9(5) . .
C34 C24 H24 125.6 . .
C14 C24 H24 125.6 . .
C36 C26 C76 120.6(6) . .
C36 C26 H26 119.7 . .
C76 C26 H26 119.7 . .
N11 C13 N12 110.8(4) . .
N11 C13 C23 114.5(5) . .
N12 C13 C23 112.2(4) . .
N11 C13 H13 106.2 . .
N12 C13 H13 106.2 . .
C23 C13 H13 106.2 . .
C66 C76 C26 120.1(5) . .
C66 C76 S16 120.9(4) . .
C26 C76 S16 119.0(5) . .
C46 C56 C66 121.8(6) . .
C46 C56 H56 119.1 . .
C66 C56 H56 119.1 . .
C53 C63 C73 120.8(6) . .
C53 C63 H63 119.6 . .
C73 C63 H63 119.6 . .
C133 C123 C113 120.4(7) . .
C133 C123 H123 119.8 . .
C113 C123 H123 119.8 . .
C15 N25 N15 105.1(5) . .
C15 N25 Ag2 132.2(4) . .
N15 N25 Ag2 121.9(4) . .
C14 N24 N14 104.2(4) . .
C14 N24 Ag2 122.8(3) . .
N14 N24 Ag2 112.9(3) . .
N14 C34 C24 105.0(5) . .
N14 C34 C54 122.4(5) . .
C24 C34 C54 132.6(5) . .
C33 C23 C73 118.7(5) . .
C33 C23 C13 118.9(5) . .
C73 C23 C13 122.2(5) . .
C123 C133 C83 122.0(6) . .
C123 C133 H133 119.0 . .
C83 C133 H133 119.0 . .
C93 C83 C133 117.5(6) . .
C93 C83 S13 126.0(5) . .
C133 C83 S13 116.4(5) . .
C35 C25 C15 106.7(6) . .
C35 C25 H25 126.6 . .
C15 C25 H25 126.6 . .
N15 C35 C25 105.8(5) . .
N15 C35 C55 121.4(6) . .
C25 C35 C55 132.8(6) . .
C34 C54 H54A 109.5 . .
C34 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C34 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
S18 O18 Ag2 118.3(3) . .
C23 C33 C43 120.3(6) . .
C23 C33 H33 119.9 . .
C43 C33 H33 119.9 . .
C63 C73 C23 120.4(5) . .
C63 C73 S13 118.4(5) . .
C23 C73 S13 121.1(4) . .
C103 C93 C83 120.5(6) . .
C103 C93 H93 119.8 . .
C83 C93 H93 119.8 . .
C53 C43 C33 120.1(6) . .
C53 C43 H43 119.9 . .
C33 C43 H43 119.9 . .
N22 C12 C22 109.5(5) . .
N22 C12 C42 119.1(6) . .
C22 C12 C42 131.4(6) . .
C126 C116 C106 117.1(5) . .
C126 C116 C146 122.4(6) . .
C106 C116 C146 120.5(6) . .
C103 C113 C123 117.6(7) . .
C103 C113 C143 121.1(7) . .
C123 C113 C143 121.3(7) . .
C116 C106 C96 121.3(6) . .
C116 C106 H106 119.4 . .
C96 C106 H106 119.4 . .
C21 C31 N11 105.6(8) . .
C21 C31 C51 130.8(8) . .
N11 C31 C51 123.5(8) . .
C14 C44 H44A 109.5 . .
C14 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C14 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C46 C36 C26 119.5(6) . .
C46 C36 H36 120.3 . .
C26 C36 H36 120.3 . .
C12 C42 H42A 109.5 . .
C12 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C12 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
N25 C15 C25 110.6(6) . .
N25 C15 C45 120.7(6) . .
C25 C15 C45 128.7(7) . .
C116 C146 H14A 109.5 . .
C116 C146 H14B 109.5 . .
H14A C146 H14B 109.5 . .
C116 C146 H14C 109.5 . .
H14A C146 H14C 109.5 . .
H14B C146 H14C 109.5 . .
C93 C103 C113 121.9(7) . .
C93 C103 H103 119.0 . .
C113 C103 H103 119.0 . .
N12 C32 C22 106.7(6) . .
N12 C32 C52 122.8(7) . .
C22 C32 C52 130.5(7) . .
C15 C45 H45A 109.5 . .
C15 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C15 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C86 C96 C106 120.5(6) . .
C86 C96 H96 119.7 . .
C106 C96 H96 119.7 . .
C32 C22 C12 107.1(6) . .
C32 C22 H22 126.5 . .
C12 C22 H22 126.5 . .
N21 C11 C21 108.4(7) . .
N21 C11 C41 119.8(8) . .
C21 C11 C41 131.8(8) . .
C11 C41 H41A 109.5 . .
C11 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C11 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C31 C21 C11 109.1(7) . .
C31 C21 H21 125.5 . .
C11 C21 H21 125.5 . .
C86 C136 C126 120.9(6) . .
C86 C136 H136 119.5 . .
C126 C136 H136 119.5 . .
C35 C55 H55A 109.5 . .
C35 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C35 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
F38 C18 F18 114.2(14) . .
F38 C18 F28 104.7(9) . .
F18 C18 F28 106.4(9) . .
F38 C18 S18 111.6(7) . .
F18 C18 S18 111.8(8) . .
F28 C18 S18 107.5(9) . .
C31 C51 H51A 109.5 . .
C31 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C31 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C63 C53 C43 119.6(6) . .
C63 C53 H53 120.2 . .
C43 C53 H53 120.2 . .
C116 C126 C136 121.7(6) . .
C116 C126 H126 119.2 . .
C136 C126 H126 119.2 . .
C32 C52 H52A 109.5 . .
C32 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C32 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C113 C143 H14D 109.5 . .
C113 C143 H14E 109.5 . .
H14D C143 H14E 109.5 . .
C113 C143 H14F 109.5 . .
H14D C143 H14F 109.5 . .
H14E C143 H14F 109.5 . .
O37 S17 O27 116.7(3) . .
O37 S17 O17 112.9(3) . .
O27 S17 O17 114.4(3) . .
O37 S17 C17 103.1(4) . .
O27 S17 C17 103.8(4) . .
O17 S17 C17 103.9(5) . .
S17 O17 Ag1 126.2(2) . .
F37 C17 F17 113.6(9) . .
F37 C17 F27 110.3(10) . .
F17 C17 F27 103.6(8) . .
F37 C17 S17 111.6(8) . .
F17 C17 S17 108.8(7) . .
F27 C17 S17 108.5(7) . .
N14 C16 N15 110.5(4) . .
N14 C16 C66 112.7(4) . .
N15 C16 C66 112.3(4) . .
N14 C16 H16 107.0 . .
N15 C16 H16 107.0 . .
C66 C16 H16 107.0 . .
C3S C4S H4S1 109.5 . .
C3S C4S H4S2 109.5 . .
H4S1 C4S H4S2 109.5 . .
C3S C4S H4S3 109.5 . .
H4S1 C4S H4S3 109.5 . .
H4S2 C4S H4S3 109.5 . .
O1S C3S C4S 100(2) . .
O1S C3S H3S1 111.9 . .
C4S C3S H3S1 111.9 . .
O1S C3S H3S2 111.9 . .
C4S C3S H3S2 111.9 . .
H3S1 C3S H3S2 109.6 . .
C2S O1S C3S 127(4) . .
O1S C2S C1S 149(6) . .
O1S C2S H2S1 99.4 . .
C1S C2S H2S1 99.4 . .
O1S C2S H2S2 99.4 . .
C1S C2S H2S2 99.4 . .
H2S1 C2S H2S2 104.0 . .
C2S C1S H1S1 109.5 . .
C2S C1S H1S2 109.5 . .
H1S1 C1S H1S2 109.5 . .
C2S C1S H1S3 109.5 . .
H1S1 C1S H1S3 109.5 . .
H1S2 C1S H1S3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N21 2.263(5) .
Ag1 N22 2.312(4) .
Ag1 S16 2.4346(14) 3_544
Ag1 O17 2.523(4) .
Ag2 N24 2.296(4) .
Ag2 N25 2.299(5) .
Ag2 S13 2.4654(14) .
Ag2 O18 2.573(5) .
S16 C86 1.786(5) .
S16 C76 1.788(5) .
S16 Ag1 2.4346(14) 3_554
S13 C83 1.771(6) .
S13 C73 1.783(5) .
S18 O38 1.404(5) .
S18 O18 1.417(5) .
S18 O28 1.434(6) .
S18 C18 1.795(11) .
N14 C34 1.355(6) .
N14 N24 1.378(5) .
N14 C16 1.450(6) .
N22 C12 1.339(6) .
N22 N12 1.356(5) .
N15 C35 1.358(6) .
N15 N25 1.369(5) .
N15 C16 1.456(6) .
N12 C32 1.344(7) .
N12 C13 1.459(6) .
N11 C31 1.359(7) .
N11 N21 1.368(6) .
N11 C13 1.427(7) .
C66 C56 1.385(7) .
C66 C76 1.388(7) .
C66 C16 1.527(6) .
N21 C11 1.353(7) .
C46 C36 1.354(8) .
C46 C56 1.378(7) .
C46 H46 0.9300 .
C86 C136 1.353(7) .
C86 C96 1.355(7) .
C14 N24 1.350(6) .
C14 C24 1.372(7) .
C14 C44 1.493(6) .
C24 C34 1.360(7) .
C24 H24 0.9300 .
C26 C36 1.377(8) .
C26 C76 1.398(7) .
C26 H26 0.9300 .
C13 C23 1.543(6) .
C13 H13 0.9800 .
C56 H56 0.9300 .
C63 C53 1.372(8) .
C63 C73 1.382(6) .
C63 H63 0.9300 .
C123 C133 1.370(9) .
C123 C113 1.391(8) .
C123 H123 0.9300 .
N25 C15 1.325(7) .
C34 C54 1.481(7) .
C23 C33 1.381(7) .
C23 C73 1.389(7) .
C133 C83 1.388(8) .
C133 H133 0.9300 .
C83 C93 1.381(7) .
C25 C35 1.367(8) .
C25 C15 1.397(7) .
C25 H25 0.9300 .
C35 C55 1.480(8) .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
C33 C43 1.402(8) .
C33 H33 0.9300 .
F28 C18 1.354(12) .
C93 C103 1.380(8) .
C93 H93 0.9300 .
C43 C53 1.373(9) .
C43 H43 0.9300 .
C12 C22 1.391(8) .
C12 C42 1.511(8) .
C116 C126 1.356(7) .
C116 C106 1.369(8) .
C116 C146 1.527(7) .
C113 C103 1.380(8) .
C113 C143 1.503(8) .
C106 C96 1.390(7) .
C106 H106 0.9300 .
C31 C21 1.335(10) .
C31 C51 1.493(10) .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C36 H36 0.9300 .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C15 C45 1.510(8) .
C146 H14A 0.9600 .
C146 H14B 0.9600 .
C146 H14C 0.9600 .
C103 H103 0.9300 .
C32 C22 1.348(8) .
C32 C52 1.518(9) .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C96 H96 0.9300 .
C22 H22 0.9300 .
C11 C21 1.397(10) .
C11 C41 1.501(10) .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
C21 H21 0.9300 .
C136 C126 1.381(8) .
C136 H136 0.9300 .
C55 H55A 0.9600 .
C55 H55B 0.9600 .
C55 H55C 0.9600 .
C18 F38 1.239(9) .
C18 F18 1.267(13) .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
C53 H53 0.9300 .
C126 H126 0.9300 .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
C143 H14D 0.9600 .
C143 H14E 0.9600 .
C143 H14F 0.9600 .
S17 O37 1.404(4) .
S17 O27 1.422(4) .
S17 O17 1.440(4) .
S17 C17 1.817(10) .
F17 C17 1.326(10) .
F27 C17 1.345(9) .
F37 C17 1.245(11) .
C16 H16 0.9800 .
C4S C3S 1.53(2) .
C4S H4S1 0.9600 .
C4S H4S2 0.9600 .
C4S H4S3 0.9600 .
C3S O1S 1.482(19) .
C3S H3S1 0.9700 .
C3S H3S2 0.9700 .
O1S C2S 1.47(2) .
C2S C1S 1.54(2) .
C2S H2S1 0.9700 .
C2S H2S2 0.9700 .
C1S H1S1 0.9600 .
C1S H1S2 0.9600 .
C1S H1S3 0.9600 .
