#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/07/4510709.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_4510709
loop_
_publ_author_name
'Wu, Jing-Yun'
'Chao, Tzu-Ching'
'Zhong, Ming-Shiou'
_publ_section_title
;
 Influence of Counteranions on the Structural Modulation of
 Silver--Di(3-pyridylmethyl)amine Coordination Polymers
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2953
_journal_paper_doi               10.1021/cg400363e
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C13 H14 Ag F3 N3 O3.5 S'
_chemical_formula_weight         465.20
_chemical_name_systematic
;
 ?
;
_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                100.775(2)
_cell_angle_beta                 94.367(2)
_cell_angle_gamma                109.150(2)
_cell_formula_units_Z            8
_cell_length_a                   11.2116(3)
_cell_length_b                   14.9466(3)
_cell_length_c                   21.4462(4)
_cell_measurement_reflns_used    16411
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      29.1429
_cell_measurement_theta_min      2.7527
_cell_volume                     3298.33(14)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.855
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            29877
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.21
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    1.401
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.874
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.317
_refine_diff_density_min         -1.977
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     945
_refine_ls_number_reflns         15301
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0511P)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         0.0938
_reflns_number_gt                11148
_reflns_number_total             15301
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400363e_si_002.cif
_cod_data_source_block           compound3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        3298.32(13)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C13 H14 Ag F3 N3 O3.50 S'
_cod_database_code               4510709
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 0.70210(3) 0.835072(17) 0.627720(12) 0.02143(7) Uani 1 1 d . . .
Ag2 Ag 0.84194(3) 1.001222(18) 0.887806(12) 0.02240(7) Uani 1 1 d . . .
Ag3 Ag 0.71790(3) 0.693103(18) 0.371814(11) 0.02018(7) Uani 1 1 d . . .
Ag4 Ag 0.47443(3) 0.55426(3) 0.123151(14) 0.04725(11) Uani 1 1 d . . .
N1 N 0.6087(3) 0.69058(18) 0.65567(12) 0.0178(6) Uani 1 1 d . . .
H101 H 0.6771 0.6992 0.6847 0.021 Uiso 1 1 d R . .
N2 N 0.6433(3) 0.9111(2) 0.82452(13) 0.0218(6) Uani 1 1 d . . .
N3 N 0.7466(3) 0.63180(19) 0.46005(12) 0.0190(6) Uani 1 1 d . . .
N4 N 0.8321(3) 0.85017(19) 0.36905(13) 0.0189(6) Uani 1 1 d . . .
H102 H 0.7952 0.8901 0.3909 0.023 Uiso 1 1 d R . .
N5 N 0.8692(3) 0.85299(19) 0.56807(13) 0.0204(6) Uani 1 1 d . . .
N6 N 0.5449(3) 0.7097(2) 0.18713(16) 0.0340(8) Uani 1 1 d . . .
N7 N 0.9912(3) 1.11828(19) 0.85266(13) 0.0201(6) Uani 1 1 d . . .
H103 H 1.0262 1.0825 0.8236 0.024 Uiso 1 1 d R . .
N8 N 0.7399(3) 0.99250(19) 0.67469(13) 0.0189(6) Uani 1 1 d . . .
N9 N 1.1955(3) 1.0441(2) 1.01831(13) 0.0220(7) Uani 1 1 d . . .
N10 N 0.2992(3) 0.4371(2) 0.13243(13) 0.0215(6) Uani 1 1 d . . .
H104 H 0.2405 0.4666 0.1359 0.026 Uiso 1 1 d R . .
N11 N 0.5095(3) 0.62021(19) 0.32357(13) 0.0197(6) Uani 1 1 d . . .
N12 N 0.3553(3) 0.4339(2) -0.07230(14) 0.0323(8) Uani 1 1 d . . .
C1 C 0.4990(3) 0.6861(2) 0.68991(16) 0.0222(8) Uani 1 1 d . . .
H1A H 0.4848 0.6343 0.7129 0.027 Uiso 1 1 calc R . .
H1B H 0.4235 0.6700 0.6588 0.027 Uiso 1 1 calc R . .
C2 C 0.5759(4) 0.6026(2) 0.60326(15) 0.0222(8) Uani 1 1 d . . .
H2A H 0.4969 0.5941 0.5771 0.027 Uiso 1 1 calc R . .
H2B H 0.5622 0.5462 0.6217 0.027 Uiso 1 1 calc R . .
C3 C 0.6240(4) 0.8273(2) 0.78272(16) 0.0230(8) Uani 1 1 d . . .
H3 H 0.6865 0.7991 0.7844 0.028 Uiso 1 1 calc R . .
C4 C 0.5162(3) 0.7803(2) 0.73715(15) 0.0186(7) Uani 1 1 d . . .
C5 C 0.4232(4) 0.8208(3) 0.73597(18) 0.0284(9) Uani 1 1 d . . .
H5 H 0.3494 0.7912 0.7061 0.034 Uiso 1 1 calc R . .
C6 C 0.4403(4) 0.9063(3) 0.7799(2) 0.0378(10) Uani 1 1 d . . .
H6 H 0.3775 0.9344 0.7802 0.045 Uiso 1 1 calc R . .
C7 C 0.5513(4) 0.9490(3) 0.82286(17) 0.0287(9) Uani 1 1 d . . .
H7 H 0.5626 1.0067 0.8520 0.034 Uiso 1 1 calc R . .
C8 C 0.6593(3) 0.6235(2) 0.50005(15) 0.0184(7) Uani 1 1 d . . .
H8 H 0.5815 0.6280 0.4858 0.022 Uiso 1 1 calc R . .
C9 C 0.6782(3) 0.6086(2) 0.56165(15) 0.0183(7) Uani 1 1 d . . .
C10 C 0.7950(4) 0.6021(2) 0.58190(16) 0.0231(8) Uani 1 1 d . . .
H10 H 0.8116 0.5918 0.6226 0.028 Uiso 1 1 calc R . .
C11 C 0.8860(4) 0.6110(2) 0.54195(17) 0.0258(8) Uani 1 1 d . . .
H11 H 0.9650 0.6075 0.5552 0.031 Uiso 1 1 calc R . .
C12 C 0.8576(3) 0.6252(2) 0.48144(16) 0.0221(8) Uani 1 1 d . . .
H12 H 0.9191 0.6304 0.4543 0.026 Uiso 1 1 calc R . .
C13 C 0.9619(3) 0.8844(2) 0.40478(16) 0.0213(8) Uani 1 1 d . . .
H13A H 1.0036 0.9522 0.4041 0.026 Uiso 1 1 calc R . .
H13B H 1.0099 0.8480 0.3828 0.026 Uiso 1 1 calc R . .
C14 C 0.8402(3) 0.8657(3) 0.30301(16) 0.0230(8) Uani 1 1 d . . .
H14A H 0.8897 0.8298 0.2821 0.028 Uiso 1 1 calc R . .
H14B H 0.8842 0.9342 0.3051 0.028 Uiso 1 1 calc R . .
C15 C 0.8636(3) 0.8628(2) 0.50719(15) 0.0186(7) Uani 1 1 d . . .
H15 H 0.7871 0.8614 0.4863 0.022 Uiso 1 1 calc R . .
C16 C 0.9675(3) 0.8748(2) 0.47377(15) 0.0185(7) Uani 1 1 d . . .
C17 C 1.0820(4) 0.8805(2) 0.50632(17) 0.0233(8) Uani 1 1 d . . .
H17 H 1.1541 0.8898 0.4860 0.028 Uiso 1 1 calc R . .
C18 C 1.0876(4) 0.8723(3) 0.56961(17) 0.0269(8) Uani 1 1 d . . .
H18 H 1.1640 0.8770 0.5925 0.032 Uiso 1 1 calc R . .
C19 C 0.9799(4) 0.8572(2) 0.59816(16) 0.0233(8) Uani 1 1 d . . .
H19 H 0.9842 0.8497 0.6403 0.028 Uiso 1 1 calc R . .
C20 C 0.6613(4) 0.7446(3) 0.22194(17) 0.0260(8) Uani 1 1 d . . .
H20 H 0.7120 0.7062 0.2173 0.031 Uiso 1 1 calc R . .
C21 C 0.7105(4) 0.8335(3) 0.26405(16) 0.0239(8) Uani 1 1 d . . .
C22 C 0.6352(4) 0.8906(3) 0.2700(2) 0.0368(10) Uani 1 1 d . . .
H22 H 0.6653 0.9519 0.2974 0.044 Uiso 1 1 calc R . .
C23 C 0.5146(5) 0.8556(3) 0.2348(3) 0.0508(13) Uani 1 1 d . . .
H23 H 0.4622 0.8928 0.2383 0.061 Uiso 1 1 calc R . .
C24 C 0.4735(4) 0.7649(3) 0.1944(2) 0.0498(13) Uani 1 1 d . . .
H24 H 0.3918 0.7414 0.1711 0.060 Uiso 1 1 calc R . .
C25 C 0.9434(4) 1.1821(2) 0.82125(16) 0.0232(8) Uani 1 1 d . . .
H25A H 1.0161 1.2331 0.8130 0.028 Uiso 1 1 calc R . .
H25B H 0.8999 1.2130 0.8509 0.028 Uiso 1 1 calc R . .
C26 C 1.0929(4) 1.1806(2) 0.90648(16) 0.0265(9) Uani 1 1 d . . .
H26A H 1.0547 1.2102 0.9397 0.032 Uiso 1 1 calc R . .
H26B H 1.1522 1.2324 0.8912 0.032 Uiso 1 1 calc R . .
C27 C 0.8190(3) 1.0356(2) 0.73026(15) 0.0195(7) Uani 1 1 d . . .
H27 H 0.8525 0.9975 0.7507 0.023 Uiso 1 1 calc R . .
C28 C 0.8535(3) 1.1329(2) 0.75895(15) 0.0178(7) Uani 1 1 d . . .
C29 C 0.8059(4) 1.1891(2) 0.72734(18) 0.0276(9) Uani 1 1 d . . .
H29 H 0.8275 1.2552 0.7448 0.033 Uiso 1 1 calc R . .
C30 C 0.7262(4) 1.1468(3) 0.6698(2) 0.0377(10) Uani 1 1 d . . .
H30 H 0.6936 1.1839 0.6479 0.045 Uiso 1 1 calc R . .
C31 C 0.6952(4) 1.0482(3) 0.64490(18) 0.0282(9) Uani 1 1 d . . .
H31 H 0.6413 1.0199 0.6060 0.034 Uiso 1 1 calc R . .
C32 C 1.1329(3) 1.0924(2) 0.99019(15) 0.0209(8) Uani 1 1 d . . .
H32 H 1.0651 1.1041 1.0083 0.025 Uiso 1 1 calc R . .
C33 C 1.1653(4) 1.1257(2) 0.93499(15) 0.0217(8) Uani 1 1 d . . .
C34 C 1.2665(4) 1.1085(3) 0.90932(18) 0.0356(10) Uani 1 1 d . . .
H34 H 1.2915 1.1310 0.8731 0.043 Uiso 1 1 calc R . .
C35 C 1.3306(5) 1.0586(4) 0.9367(2) 0.0451(12) Uani 1 1 d . . .
H35 H 1.3979 1.0455 0.9190 0.054 Uiso 1 1 calc R . .
C36 C 1.2923(4) 1.0277(3) 0.99217(18) 0.0319(9) Uani 1 1 d . . .
H36 H 1.3362 0.9944 1.0114 0.038 Uiso 1 1 calc R . .
C37 C 0.3125(4) 0.4041(3) 0.19278(16) 0.0276(9) Uani 1 1 d . . .
H37A H 0.3792 0.3759 0.1928 0.033 Uiso 1 1 calc R . .
H37B H 0.2331 0.3547 0.1961 0.033 Uiso 1 1 calc R . .
C38 C 0.2504(4) 0.3530(3) 0.07621(17) 0.0314(10) Uani 1 1 d . . .
H38A H 0.1649 0.3123 0.0798 0.038 Uiso 1 1 calc R . .
H38B H 0.3049 0.3141 0.0752 0.038 Uiso 1 1 calc R . .
C39 C 0.4725(4) 0.5417(2) 0.27497(15) 0.0214(8) Uani 1 1 d . . .
H39 H 0.5352 0.5211 0.2577 0.026 Uiso 1 1 calc R . .
C40 C 0.3456(4) 0.4892(2) 0.24881(15) 0.0214(8) Uani 1 1 d . . .
C41 C 0.2532(4) 0.5218(3) 0.27444(16) 0.0251(8) Uani 1 1 d . . .
H41 H 0.1674 0.4889 0.2581 0.030 Uiso 1 1 calc R . .
C42 C 0.2887(4) 0.6025(3) 0.32372(17) 0.0272(8) Uani 1 1 d . . .
H42 H 0.2275 0.6250 0.3411 0.033 Uiso 1 1 calc R . .
C43 C 0.4176(4) 0.6502(3) 0.34733(16) 0.0234(8) Uani 1 1 d . . .
H43 H 0.4414 0.7050 0.3808 0.028 Uiso 1 1 calc R . .
C44 C 0.3484(4) 0.3987(2) -0.01896(16) 0.0257(8) Uani 1 1 d . . .
H44 H 0.4148 0.3798 -0.0047 0.031 Uiso 1 1 calc R . .
C45 C 0.2484(4) 0.3892(3) 0.01576(17) 0.0264(8) Uani 1 1 d . . .
C46 C 0.1504(4) 0.4187(3) -0.00509(19) 0.0365(10) Uani 1 1 d . . .
H46 H 0.0815 0.4139 0.0173 0.044 Uiso 1 1 calc R . .
C47 C 0.1568(5) 0.4553(3) -0.0596(2) 0.0419(11) Uani 1 1 d . . .
H47 H 0.0922 0.4757 -0.0744 0.050 Uiso 1 1 calc R . .
C48 C 0.2589(4) 0.4614(3) -0.09187(19) 0.0376(11) Uani 1 1 d . . .
H48 H 0.2615 0.4856 -0.1289 0.045 Uiso 1 1 calc R . .
S1 S 0.41087(9) 0.81150(6) 0.52498(4) 0.02258(19) Uani 1 1 d . . .
F1 F 0.1730(3) 0.69809(19) 0.48280(15) 0.0619(8) Uani 1 1 d . . .
F2 F 0.3047(3) 0.62413(17) 0.48067(15) 0.0596(8) Uani 1 1 d . . .
F3 F 0.2505(3) 0.6755(2) 0.56828(13) 0.0761(11) Uani 1 1 d . . .
O1 O 0.5185(3) 0.7845(2) 0.5376(2) 0.0645(11) Uani 1 1 d . . .
O2 O 0.3840(3) 0.8749(2) 0.57590(15) 0.0469(8) Uani 1 1 d . . .
O3 O 0.3994(3) 0.8357(2) 0.46333(14) 0.0452(8) Uani 1 1 d . . .
C51 C 0.2771(4) 0.6965(3) 0.51342(18) 0.0287(9) Uani 1 1 d . . .
S2 S 0.90295(10) 0.58748(6) 0.28281(4) 0.0247(2) Uani 1 1 d . . .
F4 F 0.9680(3) 0.4502(2) 0.31839(16) 0.0637(9) Uani 1 1 d . . .
F5 F 0.7923(3) 0.39979(17) 0.25388(14) 0.0583(8) Uani 1 1 d . . .
F6 F 0.7987(2) 0.46584(17) 0.35250(12) 0.0456(7) Uani 1 1 d . . .
O4 O 0.7811(3) 0.5953(3) 0.26893(16) 0.0521(9) Uani 1 1 d . . .
O5 O 0.9790(3) 0.65385(19) 0.34049(13) 0.0504(9) Uani 1 1 d . . .
O6 O 0.9708(3) 0.57952(19) 0.22930(12) 0.0354(7) Uani 1 1 d . . .
C52 C 0.8642(4) 0.4707(3) 0.3032(2) 0.0332(9) Uani 1 1 d . . .
S3 S -0.03051(10) 0.84747(7) 0.78703(4) 0.0287(2) Uani 1 1 d . . .
F7 F 0.1791(3) 0.8394(2) 0.84228(17) 0.0722(10) Uani 1 1 d . . .
F8 F 0.0284(3) 0.70112(18) 0.80985(16) 0.0604(8) Uani 1 1 d . . .
F9 F 0.1283(3) 0.7747(2) 0.73805(16) 0.0664(9) Uani 1 1 d . . .
O7 O -0.1232(3) 0.7804(2) 0.73452(12) 0.0374(7) Uani 1 1 d . . .
O8 O 0.0426(3) 0.93850(18) 0.77432(12) 0.0345(7) Uani 1 1 d . . .
O9 O -0.0756(3) 0.85344(19) 0.84941(13) 0.0384(7) Uani 1 1 d . . .
C53 C 0.0829(5) 0.7861(3) 0.7946(3) 0.0465(12) Uani 1 1 d . . .
S4 S 0.7790(2) 0.23339(14) -0.03133(9) 0.0347(5) Uani 0.55 1 d P A 1
F10 F 0.6235(9) 0.1681(7) 0.0477(6) 0.050(2) Uani 0.55 1 d P A 1
F11 F 0.7461(9) 0.3144(10) 0.0811(6) 0.059(3) Uani 0.55 1 d P A 1
F12 F 0.5907(6) 0.2819(5) 0.0072(4) 0.0762(18) Uani 0.55 1 d P A 1
O10 O 0.840(2) 0.332(2) -0.0479(12) 0.037(3) Uani 0.55 1 d P A 1
O11 O 0.7012(7) 0.1557(5) -0.0792(3) 0.0429(18) Uiso 0.55 1 d P A 1
O12 O 0.8780(7) 0.2090(6) 0.0016(4) 0.0537(19) Uani 0.55 1 d P A 1
C54 C 0.6818(11) 0.2494(6) 0.0307(4) 0.039(2) Uani 0.55 1 d P A 1
S4' S 0.7135(3) 0.26424(18) -0.04314(11) 0.0339(5) Uani 0.45 1 d P B 2
F10' F 0.8563(10) 0.2151(6) 0.0382(4) 0.069(2) Uani 0.45 1 d P B 2
F11' F 0.8092(13) 0.3362(12) 0.0799(8) 0.081(5) Uani 0.45 1 d P B 2
F12' F 0.6715(15) 0.1954(11) 0.0596(8) 0.098(6) Uani 0.45 1 d P B 2
O10' O 0.6193(8) 0.3079(6) -0.0372(4) 0.061(2) Uani 0.45 1 d P B 2
O11' O 0.6614(8) 0.1671(6) -0.0804(4) 0.043(2) Uiso 0.45 1 d P B 2
O12' O 0.811(3) 0.318(3) -0.0585(16) 0.046(6) Uani 0.45 1 d P B 2
C54' C 0.7706(17) 0.2518(9) 0.0378(5) 0.052(3) Uani 0.45 1 d P B 2
O21 O 0.6425(3) 0.93773(19) 0.42639(14) 0.0390(7) Uani 1 1 d . . .
H105 H 0.5766 0.8999 0.4406 0.058 Uiso 1 1 d R . .
H106 H 0.6267 0.9984 0.4301 0.058 Uiso 1 1 d R . .
O22 O 0.8561(3) 0.4415(2) 0.85853(14) 0.0528(9) Uani 1 1 d . . .
H107 H 0.8508 0.4118 0.8868 0.079 Uiso 1 1 d R . .
H108 H 0.9038 0.4248 0.8324 0.079 Uiso 1 1 d R . .
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'
Ag Ag -0.8971 1.1015 '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'
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
N8 Ag1 N1 134.26(9) . .
N8 Ag1 N5 100.30(10) . .
N1 Ag1 N5 119.66(10) . .
N8 Ag1 O1 107.20(11) . .
N1 Ag1 O1 88.45(11) . .
N5 Ag1 O1 99.34(12) . .
N9 Ag2 N7 137.79(10) 2_777 .
N9 Ag2 N2 100.09(10) 2_777 .
N7 Ag2 N2 120.86(10) . .
N4 Ag3 N11 120.93(10) . .
N4 Ag3 N3 121.37(10) . .
N11 Ag3 N3 109.16(9) . .
N10 Ag4 N12 136.85(11) . 2_665
N10 Ag4 N6 123.73(12) . .
N12 Ag4 N6 98.67(12) 2_665 .
C1 N1 C2 110.0(3) . .
C1 N1 Ag1 114.6(2) . .
C2 N1 Ag1 115.54(18) . .
C1 N1 H101 108.3 . .
C2 N1 H101 113.8 . .
Ag1 N1 H101 93.6 . .
C7 N2 C3 117.5(3) . .
C7 N2 Ag2 120.0(2) . .
C3 N2 Ag2 121.8(3) . .
C12 N3 C8 117.1(3) . .
C12 N3 Ag3 123.0(2) . .
C8 N3 Ag3 118.1(2) . .
C13 N4 C14 108.9(3) . .
C13 N4 Ag3 112.4(2) . .
C14 N4 Ag3 113.3(2) . .
C13 N4 H102 103.4 . .
C14 N4 H102 109.8 . .
Ag3 N4 H102 108.5 . .
C19 N5 C15 118.2(3) . .
C19 N5 Ag1 116.6(2) . .
C15 N5 Ag1 125.2(2) . .
C24 N6 C20 117.4(4) . .
C24 N6 Ag4 123.5(3) . .
C20 N6 Ag4 119.0(3) . .
C25 N7 C26 108.0(3) . .
C25 N7 Ag2 116.1(2) . .
C26 N7 Ag2 110.33(19) . .
C25 N7 H103 110.3 . .
C26 N7 H103 108.7 . .
Ag2 N7 H103 103.2 . .
C31 N8 C27 117.5(3) . .
C31 N8 Ag1 121.1(2) . .
C27 N8 Ag1 121.0(2) . .
C36 N9 C32 118.3(3) . .
C36 N9 Ag2 117.1(2) . 2_777
C32 N9 Ag2 124.4(2) . 2_777
C37 N10 C38 110.9(3) . .
C37 N10 Ag4 112.0(2) . .
C38 N10 Ag4 115.0(2) . .
C37 N10 H104 106.6 . .
C38 N10 H104 108.0 . .
Ag4 N10 H104 103.6 . .
C39 N11 C43 117.4(3) . .
C39 N11 Ag3 121.9(3) . .
C43 N11 Ag3 120.5(2) . .
C44 N12 C48 117.3(4) . .
C44 N12 Ag4 119.3(3) . 2_665
C48 N12 Ag4 123.4(3) . 2_665
N1 C1 C4 113.5(3) . .
N1 C1 H1A 108.9 . .
C4 C1 H1A 108.9 . .
N1 C1 H1B 108.9 . .
C4 C1 H1B 108.9 . .
H1A C1 H1B 107.7 . .
N1 C2 C9 112.3(3) . .
N1 C2 H2A 109.1 . .
C9 C2 H2A 109.1 . .
N1 C2 H2B 109.1 . .
C9 C2 H2B 109.1 . .
H2A C2 H2B 107.9 . .
N2 C3 C4 123.6(4) . .
N2 C3 H3 118.2 . .
C4 C3 H3 118.2 . .
C5 C4 C3 118.0(3) . .
C5 C4 C1 120.1(3) . .
C3 C4 C1 122.0(3) . .
C4 C5 C6 119.2(4) . .
C4 C5 H5 120.4 . .
C6 C5 H5 120.4 . .
C7 C6 C5 119.0(4) . .
C7 C6 H6 120.5 . .
C5 C6 H6 120.5 . .
N2 C7 C6 122.7(3) . .
N2 C7 H7 118.7 . .
C6 C7 H7 118.7 . .
N3 C8 C9 123.9(3) . .
N3 C8 H8 118.0 . .
C9 C8 H8 118.0 . .
C10 C9 C8 117.1(3) . .
C10 C9 C2 123.0(3) . .
C8 C9 C2 119.9(3) . .
C11 C10 C9 120.0(3) . .
C11 C10 H10 120.0 . .
C9 C10 H10 120.0 . .
C10 C11 C12 118.5(4) . .
C10 C11 H11 120.8 . .
C12 C11 H11 120.8 . .
N3 C12 C11 123.4(3) . .
N3 C12 H12 118.3 . .
C11 C12 H12 118.3 . .
N4 C13 C16 114.5(3) . .
N4 C13 H13A 108.6 . .
C16 C13 H13A 108.6 . .
N4 C13 H13B 108.6 . .
C16 C13 H13B 108.6 . .
H13A C13 H13B 107.6 . .
N4 C14 C21 111.7(3) . .
N4 C14 H14A 109.3 . .
C21 C14 H14A 109.3 . .
N4 C14 H14B 109.3 . .
C21 C14 H14B 109.3 . .
H14A C14 H14B 107.9 . .
N5 C15 C16 122.9(3) . .
N5 C15 H15 118.5 . .
C16 C15 H15 118.5 . .
C17 C16 C15 117.8(3) . .
C17 C16 C13 118.8(3) . .
C15 C16 C13 123.4(3) . .
C16 C17 C18 118.9(3) . .
C16 C17 H17 120.5 . .
C18 C17 H17 120.5 . .
C19 C18 C17 119.5(4) . .
C19 C18 H18 120.2 . .
C17 C18 H18 120.2 . .
N5 C19 C18 122.6(3) . .
N5 C19 H19 118.7 . .
C18 C19 H19 118.7 . .
N6 C20 C21 124.1(4) . .
N6 C20 H20 117.9 . .
C21 C20 H20 117.9 . .
C20 C21 C22 117.5(4) . .
C20 C21 C14 120.7(4) . .
C22 C21 C14 121.8(4) . .
C23 C22 C21 119.3(4) . .
C23 C22 H22 120.4 . .
C21 C22 H22 120.4 . .
C24 C23 C22 118.8(5) . .
C24 C23 H23 120.6 . .
C22 C23 H23 120.6 . .
N6 C24 C23 122.9(4) . .
N6 C24 H24 118.5 . .
C23 C24 H24 118.5 . .
N7 C25 C28 115.6(3) . .
N7 C25 H25A 108.4 . .
C28 C25 H25A 108.4 . .
N7 C25 H25B 108.4 . .
C28 C25 H25B 108.4 . .
H25A C25 H25B 107.4 . .
N7 C26 C33 113.0(3) . .
N7 C26 H26A 109.0 . .
C33 C26 H26A 109.0 . .
N7 C26 H26B 109.0 . .
C33 C26 H26B 109.0 . .
H26A C26 H26B 107.8 . .
N8 C27 C28 123.9(3) . .
N8 C27 H27 118.0 . .
C28 C27 H27 118.0 . .
C29 C28 C27 117.5(3) . .
C29 C28 C25 118.2(3) . .
C27 C28 C25 124.3(3) . .
C30 C29 C28 119.6(3) . .
C30 C29 H29 120.2 . .
C28 C29 H29 120.2 . .
C29 C30 C31 119.0(4) . .
C29 C30 H30 120.5 . .
C31 C30 H30 120.5 . .
N8 C31 C30 122.4(3) . .
N8 C31 H31 118.8 . .
C30 C31 H31 118.8 . .
N9 C32 C33 122.8(3) . .
N9 C32 H32 118.6 . .
C33 C32 H32 118.6 . .
C34 C33 C32 117.8(3) . .
C34 C33 C26 122.0(3) . .
C32 C33 C26 120.2(3) . .
C35 C34 C33 120.4(3) . .
C35 C34 H34 119.8 . .
C33 C34 H34 119.8 . .
C34 C35 C36 118.3(4) . .
C34 C35 H35 120.8 . .
C36 C35 H35 120.8 . .
N9 C36 C35 122.4(4) . .
N9 C36 H36 118.8 . .
C35 C36 H36 118.8 . .
N10 C37 C40 109.2(3) . .
N10 C37 H37A 109.8 . .
C40 C37 H37A 109.8 . .
N10 C37 H37B 109.8 . .
C40 C37 H37B 109.8 . .
H37A C37 H37B 108.3 . .
N10 C38 C45 109.5(3) . .
N10 C38 H38A 109.8 . .
C45 C38 H38A 109.8 . .
N10 C38 H38B 109.8 . .
C45 C38 H38B 109.8 . .
H38A C38 H38B 108.2 . .
N11 C39 C40 123.8(4) . .
N11 C39 H39 118.1 . .
C40 C39 H39 118.1 . .
C41 C40 C39 117.4(3) . .
C41 C40 C37 122.2(3) . .
C39 C40 C37 120.3(3) . .
C42 C41 C40 120.0(3) . .
C42 C41 H41 120.0 . .
C40 C41 H41 120.0 . .
C41 C42 C43 118.8(4) . .
C41 C42 H42 120.6 . .
C43 C42 H42 120.6 . .
N11 C43 C42 122.6(3) . .
N11 C43 H43 118.7 . .
C42 C43 H43 118.7 . .
N12 C44 C45 123.6(4) . .
N12 C44 H44 118.2 . .
C45 C44 H44 118.2 . .
C44 C45 C46 118.1(4) . .
C44 C45 C38 120.3(4) . .
C46 C45 C38 121.5(4) . .
C47 C46 C45 118.8(4) . .
C47 C46 H46 120.6 . .
C45 C46 H46 120.6 . .
C48 C47 C46 119.6(4) . .
C48 C47 H47 120.2 . .
C46 C47 H47 120.2 . .
N12 C48 C47 122.7(4) . .
N12 C48 H48 118.7 . .
C47 C48 H48 118.7 . .
O1 S1 O2 117.3(2) . .
O1 S1 O3 113.5(2) . .
O2 S1 O3 114.3(2) . .
O1 S1 C51 102.9(2) . .
O2 S1 C51 104.12(19) . .
O3 S1 C51 102.18(17) . .
S1 O1 Ag1 135.9(2) . .
F1 C51 F3 107.3(4) . .
F1 C51 F2 107.6(3) . .
F3 C51 F2 107.0(3) . .
F1 C51 S1 112.6(3) . .
F3 C51 S1 111.2(3) . .
F2 C51 S1 110.9(3) . .
O4 S2 O6 115.50(19) . .
O4 S2 O5 113.9(2) . .
O6 S2 O5 114.70(19) . .
O4 S2 C52 103.0(2) . .
O6 S2 C52 104.21(18) . .
O5 S2 C52 103.33(18) . .
F4 C52 F6 107.9(3) . .
F4 C52 F5 106.9(4) . .
F6 C52 F5 107.1(3) . .
F4 C52 S2 112.1(3) . .
F6 C52 S2 111.7(3) . .
F5 C52 S2 110.9(3) . .
O8 S3 O7 115.69(17) . .
O8 S3 O9 115.08(16) . .
O7 S3 O9 114.56(17) . .
O8 S3 C53 104.4(2) . .
O7 S3 C53 101.5(2) . .
O9 S3 C53 103.0(2) . .
F8 C53 F7 106.6(4) . .
F8 C53 F9 111.5(4) . .
F7 C53 F9 110.2(4) . .
F8 C53 S3 110.8(3) . .
F7 C53 S3 110.2(3) . .
F9 C53 S3 107.6(3) . .
O11 S4 O12 111.4(5) . .
O11 S4 O10 119.0(9) . .
O12 S4 O10 108.7(10) . .
O11 S4 C54 106.2(4) . .
O12 S4 C54 102.5(4) . .
O10 S4 C54 107.7(11) . .
F11 C54 F10 109.0(11) . .
F11 C54 F12 106.2(10) . .
F10 C54 F12 108.0(9) . .
F11 C54 S4 112.7(9) . .
F10 C54 S4 112.5(8) . .
F12 C54 S4 108.2(6) . .
O12' S4' O10' 112(2) . .
O12' S4' O11' 116.3(17) . .
O10' S4' O11' 111.5(5) . .
O12' S4' C54' 103.1(17) . .
O10' S4' C54' 108.8(7) . .
O11' S4' C54' 104.5(5) . .
F10' C54' F11' 109.8(15) . .
F10' C54' F12' 108.0(14) . .
F11' C54' F12' 104.7(14) . .
F10' C54' S4' 114.2(9) . .
F11' C54' S4' 111.2(12) . .
F12' C54' S4' 108.3(13) . .
H105 O21 H106 103.8 . .
H107 O22 H108 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N8 2.264(3) .
Ag1 N1 2.284(2) .
Ag1 N5 2.320(3) .
Ag1 O1 2.523(3) .
Ag2 N9 2.267(3) 2_777
Ag2 N7 2.279(3) .
Ag2 N2 2.346(3) .
Ag3 N4 2.290(3) .
Ag3 N11 2.292(3) .
Ag3 N3 2.296(3) .
Ag4 N10 2.213(3) .
Ag4 N12 2.243(4) 2_665
Ag4 N6 2.311(3) .
N1 C1 1.469(4) .
N1 C2 1.482(4) .
N1 H101 0.9080 .
N2 C7 1.330(5) .
N2 C3 1.339(4) .
N3 C12 1.334(5) .
N3 C8 1.340(4) .
N4 C13 1.471(4) .
N4 C14 1.482(4) .
N4 H102 0.9135 .
N5 C19 1.332(5) .
N5 C15 1.340(4) .
N6 C24 1.324(6) .
N6 C20 1.339(5) .
N7 C25 1.474(4) .
N7 C26 1.484(4) .
N7 H103 0.9377 .
N8 C31 1.333(4) .
N8 C27 1.341(4) .
N9 C36 1.329(5) .
N9 C32 1.345(4) .
N9 Ag2 2.267(3) 2_777
N10 C37 1.483(4) .
N10 C38 1.488(4) .
N10 H104 0.9045 .
N11 C39 1.339(4) .
N11 C43 1.350(5) .
N12 C44 1.342(4) .
N12 C48 1.343(6) .
N12 Ag4 2.243(4) 2_665
C1 C4 1.518(5) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 C9 1.496(5) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.384(5) .
C3 H3 0.9300 .
C4 C5 1.367(5) .
C5 C6 1.386(5) .
C5 H5 0.9300 .
C6 C7 1.375(6) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.392(4) .
C8 H8 0.9300 .
C9 C10 1.387(5) .
C10 C11 1.371(5) .
C10 H10 0.9300 .
C11 C12 1.384(5) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C16 1.512(4) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C21 1.500(5) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.393(5) .
C15 H15 0.9300 .
C16 C17 1.383(5) .
C17 C18 1.384(5) .
C17 H17 0.9300 .
C18 C19 1.367(5) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 C21 1.371(5) .
C20 H20 0.9300 .
C21 C22 1.380(6) .
C22 C23 1.380(6) .
C22 H22 0.9300 .
C23 C24 1.375(7) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 C28 1.511(5) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 C33 1.502(5) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C28 1.380(5) .
C27 H27 0.9300 .
C28 C29 1.380(5) .
C29 C30 1.375(5) .
C29 H29 0.9300 .
C30 C31 1.386(5) .
C30 H30 0.9300 .
C31 H31 0.9300 .
C32 C33 1.396(4) .
C32 H32 0.9300 .
C33 C34 1.375(6) .
C34 C35 1.368(6) .
C34 H34 0.9300 .
C35 C36 1.402(5) .
C35 H35 0.9300 .
C36 H36 0.9300 .
C37 C40 1.501(5) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 C45 1.497(5) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C39 C40 1.392(5) .
C39 H39 0.9300 .
C40 C41 1.389(5) .
C41 C42 1.369(5) .
C41 H41 0.9300 .
C42 C43 1.390(5) .
C42 H42 0.9300 .
C43 H43 0.9300 .
C44 C45 1.376(5) .
C44 H44 0.9300 .
C45 C46 1.385(6) .
C46 C47 1.378(6) .
C46 H46 0.9300 .
C47 C48 1.368(7) .
C47 H47 0.9300 .
C48 H48 0.9300 .
S1 O1 1.416(4) .
S1 O2 1.426(3) .
S1 O3 1.442(3) .
S1 C51 1.833(4) .
F1 C51 1.303(5) .
F2 C51 1.315(5) .
F3 C51 1.304(4) .
S2 O4 1.422(3) .
S2 O6 1.432(3) .
S2 O5 1.438(3) .
S2 C52 1.801(4) .
F4 C52 1.330(5) .
F5 C52 1.335(5) .
F6 C52 1.333(5) .
S3 O8 1.428(3) .
S3 O7 1.438(3) .
S3 O9 1.463(3) .
S3 C53 1.809(5) .
F7 C53 1.345(6) .
F8 C53 1.331(5) .
F9 C53 1.353(6) .
S4 O11 1.384(7) .
S4 O12 1.451(8) .
S4 O10 1.53(3) .
S4 C54 1.813(10) .
F10 C54 1.311(15) .
F11 C54 1.289(15) .
F12 C54 1.368(12) .
S4' O12' 1.23(3) .
S4' O10' 1.414(9) .
S4' O11' 1.424(8) .
S4' C54' 1.866(14) .
F10' C54' 1.253(18) .
F11' C54' 1.32(2) .
F12' C54' 1.333(19) .
O21 H105 0.8855 .
O21 H106 0.9700 .
O22 H107 0.8100 .
O22 H108 0.8625 .
