#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/81/4508127.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_4508127
loop_
_publ_author_name
'Gardinier, James R.'
'Tatlock, Heidi M.'
'Hewage, Jeewantha S.'
'Lindeman, Sergey V.'
_publ_section_title
;
 Cyclic versus Polymeric Supramolecular Architectures in Metal Complexes
 of Dinucleating Ligands: Silver(I) Trifluoromethanesulfonate Complexes of
 the Isomers of Bis(di(1H-pyrazolyl)methyl)-1,1′-biphenyl.
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3864
_journal_paper_doi               10.1021/cg400466k
_journal_volume                  13
_journal_year                    2013
_chemical_absolute_configuration ad
_chemical_formula_moiety
'C52 H44 Ag2 N16, 2(C F3 O3 S), 0.5(C4 H10 O), 2(C2 H3 N)'
_chemical_formula_sum            'C60 H55 Ag2 F6 N18 O6.5 S2'
_chemical_formula_weight         1526.08
_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_Hall           'P 4abw 2nw'
_space_group_name_H-M_alt        'P 41 21 2'
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-08-30
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.34228(16)
_cell_length_b                   14.34228(16)
_cell_length_c                   32.9099(6)
_cell_measurement_reflns_used    13528
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.8077
_cell_measurement_theta_min      3.3586
_cell_volume                     6769.60(16)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 10.3756
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
  1 omega  -30.00   -5.00   1.0000    1.9600
omega____ theta____ kappa____ phi______ frames
    -      -40.6487   37.0000 -180.0000 25

  2 omega  -69.00   33.00   1.0000    1.9600
omega____ theta____ kappa____ phi______ frames
    -      -40.6487   57.0000   30.0000 102

  3 omega  124.00  177.00   1.0000    7.8400
omega____ theta____ kappa____ phi______ frames
    -      107.0378  125.0000   90.0000 53

  4 omega   33.00   73.00   1.0000    7.8400
omega____ theta____ kappa____ phi______ frames
    -      107.0378  -30.0000   60.0000 40

  5 omega   29.00   55.00   1.0000    7.8400
omega____ theta____ kappa____ phi______ frames
    -      107.0378  -30.0000 -180.0000 26

  6 omega   97.00  148.00   1.0000    7.8400
omega____ theta____ kappa____ phi______ frames
    -      107.0378  125.0000  150.0000 51

  7 omega   37.00   98.00   1.0000    7.8400
omega____ theta____ kappa____ phi______ frames
    -      107.0378  -45.0000 -150.0000 61

  8 omega -119.00   -7.00   1.0000    1.9600
omega____ theta____ kappa____ phi______ frames
    -      -40.6487  -77.0000   30.0000 112

  9 omega -117.00  -14.00   1.0000    1.9600
omega____ theta____ kappa____ phi______ frames
    -      -40.6487  -37.0000 -120.0000 103

 10 omega   32.00   98.00   1.0000    7.8400
omega____ theta____ kappa____ phi______ frames
    -      107.0378  -45.0000  120.0000 66

 11 omega   77.00  178.00   1.0000    7.8400
omega____ theta____ kappa____ phi______ frames
    -      107.0378   30.0000  120.0000 101

 12 omega   94.00  178.00   1.0000    7.8400
omega____ theta____ kappa____ phi______ frames
    -      107.0378  125.0000 -150.0000 84
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0822996000
_diffrn_orient_matrix_UB_12      0.0058009000
_diffrn_orient_matrix_UB_13      -0.0299403000
_diffrn_orient_matrix_UB_21      0.0661987000
_diffrn_orient_matrix_UB_22      0.0225007000
_diffrn_orient_matrix_UB_23      0.0354508000
_diffrn_orient_matrix_UB_31      0.0187823000
_diffrn_orient_matrix_UB_32      -0.1050630000
_diffrn_orient_matrix_UB_33      0.0060087000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            32806
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.97
_diffrn_reflns_theta_min         3.36
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.900
_exptl_absorpt_correction_T_max  0.381
_exptl_absorpt_correction_T_min  0.156
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3092
_exptl_crystal_size_max          0.5483
_exptl_crystal_size_mid          0.3935
_exptl_crystal_size_min          0.2661
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.009(10)
_refine_ls_extinction_coef       0.00059(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         6769
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0526
_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)+(0.0794P)²+8.1609P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1431
_refine_ls_wR_factor_ref         0.1471
_reflns_number_gt                6323
_reflns_number_total             6769
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400466k_si_001.cif
_cod_data_source_block           Ag(L34)OTf_5
_cod_original_cell_volume        6769.60(17)
_cod_original_formula_sum        'C60 H55 Ag2 F6 N18 O6.50 S2'
_cod_database_code               4508127
#BEGIN Tags that were not found in dictionaries:
_chemical_oxdiff_formula         'C54 H44 O6 N16 F6 S2 Ag2'
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-y+1/2, x+1/2, z+1/4'
3 '-x, -y, z+1/2'
4 'y+1/2, -x+1/2, z+3/4'
5 'x+1/2, -y+1/2, -z+3/4'
6 '-x+1/2, y+1/2, -z+1/4'
7 'y, x, -z'
8 '-y, -x, -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 0.26333(3) 0.11650(3) 0.619182(16) 0.06425(17) Uani 1 1 d . . .
N11 N 0.1484(3) 0.1315(3) 0.66859(12) 0.0551(11) Uani 1 1 d . . .
N12 N 0.0639(3) 0.0925(3) 0.66233(10) 0.0496(10) Uani 1 1 d . . .
N21 N 0.1781(3) -0.0059(3) 0.59625(12) 0.0437(8) Uani 1 1 d . . .
N22 N 0.0873(3) -0.0142(3) 0.60666(10) 0.0376(7) Uani 1 1 d . . .
N41 N 0.1042(3) 0.4148(3) 0.35906(12) 0.0498(10) Uani 1 1 d . . .
N42 N 0.1504(3) 0.4811(3) 0.37996(12) 0.0509(9) Uani 1 1 d . . .
N51 N 0.2396(3) 0.3118(2) 0.41838(11) 0.0402(8) Uani 1 1 d . . .
N52 N 0.2503(3) 0.4029(3) 0.42798(10) 0.0413(8) Uani 1 1 d . . .
C1 C 0.0214(3) 0.2932(3) 0.53632(12) 0.0390(9) Uani 1 1 d . . .
C2 C 0.0469(4) 0.2058(3) 0.52408(13) 0.0455(10) Uani 1 1 d . . .
H2 H 0.0617 0.1953 0.4963 0.055 Uiso 1 1 calc R . .
C3 C 0.0516(3) 0.1323(4) 0.55128(13) 0.0456(10) Uani 1 1 d . . .
H3 H 0.0666 0.0716 0.5417 0.055 Uiso 1 1 calc R . .
C4 C 0.0347(3) 0.1465(3) 0.59242(12) 0.0375(9) Uani 1 1 d . . .
C5 C 0.0115(4) 0.2369(4) 0.60527(13) 0.0461(10) Uani 1 1 d . . .
H5 H 0.0012 0.2485 0.6333 0.055 Uiso 1 1 calc R . .
C6 C 0.0036(4) 0.3090(4) 0.57787(13) 0.0460(10) Uani 1 1 d . . .
H6 H -0.0139 0.3694 0.5870 0.055 Uiso 1 1 calc R . .
C7 C 0.0339(3) 0.0647(3) 0.62205(11) 0.0387(9) Uani 1 1 d . . .
H7 H -0.0323 0.0436 0.6245 0.046 Uiso 1 1 calc R . .
C11 C 0.1501(7) 0.1564(5) 0.70749(18) 0.082(2) Uani 1 1 d . . .
H11 H 0.2012 0.1854 0.7208 0.098 Uiso 1 1 calc R . .
C12 C 0.0654(7) 0.1335(5) 0.72595(17) 0.086(2) Uani 1 1 d . . .
H12 H 0.0486 0.1437 0.7535 0.103 Uiso 1 1 calc R . .
C13 C 0.0113(5) 0.0933(5) 0.69620(14) 0.0675(17) Uani 1 1 d . . .
H13 H -0.0506 0.0707 0.6990 0.081 Uiso 1 1 calc R . .
C21 C 0.2008(4) -0.0884(3) 0.58017(15) 0.0493(11) Uani 1 1 d . . .
H21 H 0.2611 -0.1037 0.5703 0.059 Uiso 1 1 calc R . .
C22 C 0.1259(4) -0.1485(4) 0.57975(15) 0.0521(12) Uani 1 1 d . . .
H22 H 0.1244 -0.2105 0.5696 0.063 Uiso 1 1 calc R . .
C23 C 0.0535(3) -0.0995(3) 0.59717(12) 0.0448(10) Uani 1 1 d . . .
H23 H -0.0082 -0.1215 0.6016 0.054 Uiso 1 1 calc R . .
C31 C 0.0162(3) 0.3679(3) 0.50522(12) 0.0440(10) Uani 1 1 d . . .
C32 C 0.0931(3) 0.3824(3) 0.47986(13) 0.0420(9) Uani 1 1 d . . .
H32 H 0.1488 0.3482 0.4844 0.050 Uiso 1 1 calc R . .
C33 C 0.0894(4) 0.4458(3) 0.44827(14) 0.0505(12) Uani 1 1 d . . .
C34 C 0.0064(5) 0.4944(5) 0.44097(18) 0.079(2) Uani 1 1 d . . .
H34 H 0.0023 0.5370 0.4190 0.095 Uiso 1 1 calc R . .
C35 C -0.0695(5) 0.4799(5) 0.46606(19) 0.080(2) Uani 1 1 d . . .
H35 H -0.1260 0.5125 0.4609 0.096 Uiso 1 1 calc R . .
C36 C -0.0648(4) 0.4190(5) 0.49852(16) 0.0645(16) Uani 1 1 d . . .
H36 H -0.1167 0.4121 0.5162 0.077 Uiso 1 1 calc R . .
C37 C 0.1744(4) 0.4687(3) 0.42291(14) 0.0485(11) Uani 1 1 d . . .
H37 H 0.1979 0.5303 0.4328 0.058 Uiso 1 1 calc R . .
C41 C 0.0892(5) 0.4528(5) 0.32251(18) 0.0745(18) Uani 1 1 d . . .
H41 H 0.0554 0.4234 0.3012 0.089 Uiso 1 1 calc R . .
C42 C 0.1281(9) 0.5384(7) 0.3198(3) 0.132(5) Uani 1 1 d . . .
H42 H 0.1309 0.5769 0.2963 0.158 Uiso 1 1 calc R . .
C43 C 0.1629(8) 0.5589(6) 0.3575(3) 0.113(3) Uani 1 1 d . . .
H43 H 0.1902 0.6160 0.3661 0.135 Uiso 1 1 calc R . .
C51 C 0.3204(3) 0.2719(3) 0.42837(13) 0.0425(10) Uani 1 1 d . . .
H51 H 0.3341 0.2077 0.4246 0.051 Uiso 1 1 calc R . .
C52 C 0.3819(4) 0.3363(4) 0.44503(14) 0.0532(12) Uani 1 1 d . . .
H52 H 0.4431 0.3250 0.4549 0.064 Uiso 1 1 calc R . .
C53 C 0.3352(4) 0.4198(4) 0.44409(13) 0.0528(12) Uani 1 1 d . . .
H53 H 0.3582 0.4784 0.4531 0.063 Uiso 1 1 calc R . .
S1A S 0.0918(8) 0.2015(7) 0.8455(3) 0.0726(12) Uani 0.565(5) 1 d PDU A 1
F1A F 0.0812(13) 0.3363(8) 0.8951(5) 0.183(5) Uani 0.565(5) 1 d PDU A 1
F2A F 0.2209(9) 0.2764(7) 0.8900(3) 0.133(3) Uani 0.565(5) 1 d PDU A 1
F3A F 0.1263(13) 0.1919(10) 0.9231(3) 0.164(5) Uani 0.565(5) 1 d PDU A 1
O1A O 0.108(2) 0.2726(13) 0.8153(5) 0.132(6) Uani 0.565(5) 1 d PDU A 1
O2A O 0.1342(11) 0.1214(7) 0.8370(3) 0.102(3) Uani 0.565(5) 1 d PDU A 1
O3A O -0.0087(10) 0.1874(9) 0.8533(5) 0.128(3) Uani 0.565(5) 1 d PDU A 1
C61A C 0.1323(15) 0.2526(9) 0.8896(5) 0.108(3) Uani 0.565(5) 1 d PDU A 1
S1B S 0.1053(11) 0.1969(9) 0.8406(4) 0.0726(12) Uani 0.435(5) 1 d PDU A 2
F1B F 0.0077(13) 0.3331(10) 0.8695(6) 0.183(5) Uani 0.435(5) 1 d PDU A 2
F2B F 0.1473(13) 0.3260(10) 0.8924(5) 0.133(3) Uani 0.435(5) 1 d PDU A 2
F3B F 0.0514(17) 0.2193(13) 0.9132(5) 0.164(5) Uani 0.435(5) 1 d PDU A 2
O1B O 0.134(3) 0.2552(18) 0.8076(7) 0.132(6) Uani 0.435(5) 1 d PDU A 2
O2B O 0.1760(13) 0.1390(10) 0.8521(4) 0.102(3) Uani 0.435(5) 1 d PDU A 2
O3B O 0.0226(14) 0.1407(12) 0.8342(6) 0.128(3) Uani 0.435(5) 1 d PDU A 2
C61B C 0.0782(16) 0.2723(11) 0.8787(6) 0.108(3) Uani 0.435(5) 1 d PDU A 2
O4B O 0.6855(14) 0.2912(14) 0.7508(9) 0.075(5) Uiso 0.25 1 d P B -1
C81 C 0.779(2) 0.262(2) 0.7561(11) 0.090(9) Uiso 0.25 1 d P B -1
H81a H 0.7979 0.2710 0.7848 0.107 Uiso 0.25 1 calc PR B -1
H81b H 0.8207 0.2998 0.7387 0.107 Uiso 0.25 1 calc PR B -1
C82 C 0.786(2) 0.166(2) 0.7454(11) 0.096(9) Uiso 0.25 1 d P B -1
H82a H 0.8197 0.1600 0.7195 0.144 Uiso 0.25 1 calc PR B -1
H82b H 0.7237 0.1391 0.7426 0.144 Uiso 0.25 1 calc PR B -1
H82c H 0.8204 0.1323 0.7666 0.144 Uiso 0.25 1 calc PR B -1
C83 C 0.669(2) 0.383(2) 0.7620(9) 0.080(7) Uiso 0.25 1 d P B -1
H83a H 0.7100 0.4258 0.7463 0.097 Uiso 0.25 1 calc PR B -1
H83b H 0.6821 0.3921 0.7913 0.097 Uiso 0.25 1 calc PR B -1
C84 C 0.5676(15) 0.4032(15) 0.7528(8) 0.061(6) Uiso 0.25 1 d P B -1
H84a H 0.5592 0.4104 0.7235 0.091 Uiso 0.25 1 calc PR B -1
H84b H 0.5487 0.4609 0.7666 0.091 Uiso 0.25 1 calc PR B -1
H84c H 0.5291 0.3514 0.7626 0.091 Uiso 0.25 1 calc PR B -1
N9 N 0.3453(5) 0.1520(5) 0.76617(19) 0.0834(17) Uani 1 1 d . . .
C71 C 0.3505(5) 0.2193(5) 0.7817(2) 0.0725(17) Uani 1 1 d . . .
C72 C 0.3532(10) 0.3051(7) 0.8037(5) 0.162(6) Uani 1 1 d . . .
H72a H 0.3604 0.2921 0.8327 0.243 Uiso 1 1 calc R . .
H72b H 0.2951 0.3395 0.7991 0.243 Uiso 1 1 calc R . .
H72c H 0.4061 0.3426 0.7942 0.243 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
9 3 4 0.1345 9.0002 3.0003 4.0015 0.6383 0.8052 -0.1221
-9 -3 -4 0.1345 -9.0002 -3.0003 -4.0015 -0.6383 -0.8052 0.1221
-1 -9 8 0.1920 -1.0005 -9.0011 7.9959 -0.3740 0.0147 0.9749
3 8 -10 0.2018 3.0005 8.0011 -9.9955 0.5926 0.0243 -0.8443
-4 3 17 0.2343 -4.0003 2.9998 16.9972 -0.8207 0.4052 -0.2882
4 -3 -17 0.2343 4.0003 -2.9998 -16.9972 0.8207 -0.4052 0.2882
9 1 7 0.1282 9.0001 1.0001 7.0004 0.5369 0.8665 0.1060
-7 5 -7 0.2017 -6.9998 5.0005 -6.9984 -0.3375 -0.5990 -0.6989
-6 7 2 0.1341 -5.9999 7.0005 2.0007 -0.5131 -0.1687 -0.8362
9 0 -8 0.1484 9.0003 0.0003 -7.9972 0.9802 0.3123 0.1210
-1 -8 -9 0.2060 -1.0001 -8.0006 -9.0008 0.1408 -0.5653 0.7677
-3 -3 -19 0.2230 -2.9998 -2.9999 -18.9979 0.3045 -0.9396 0.1447
1 4 19 0.2244 0.9998 3.9999 18.9979 -0.4633 0.8297 -0.2873
-9 -2 2 0.1251 -9.0003 -2.0004 1.9977 -0.8121 -0.5700 0.0531
9 3 -2 0.1342 9.0003 3.0005 -1.9974 0.8179 0.5925 -0.1582
-3 8 -7 0.1721 -2.9997 8.0009 -6.9970 0.0090 -0.2666 -0.9390
-6 -7 -2 0.1751 -6.0003 -7.0007 -2.0025 -0.4745 -0.6257 0.6108
-3 8 10 0.1734 -3.0000 8.0005 10.0000 -0.4999 0.3359 -0.8368
2 -9 3 0.2136 1.9997 -9.0009 2.9973 0.0226 0.0361 1.0012
3 -7 12 0.2173 2.9996 -7.0009 11.9964 -0.1529 0.4663 0.8640
-1 9 -2 0.1822 -0.9997 9.0009 -1.9973 0.0297 0.0655 -0.9764
-6 -1 -16 0.2029 -5.9999 -0.9998 -15.9984 -0.0206 -0.9868 -0.1038
-9 -4 0 0.1296 -9.0003 -4.0005 -0.0025 -0.7639 -0.6859 0.2512
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 N11 85.53(15) . .
N21 Ag1 N41 123.69(15) . 7_556
N41 Ag1 N11 117.41(14) 7_556 .
N51 Ag1 N11 121.81(16) 7_556 .
N51 Ag1 N21 125.96(13) 7_556 .
N51 Ag1 N41 86.54(15) 7_556 7_556
N12 N11 Ag1 119.4(3) . .
C11 N11 Ag1 133.2(5) . .
C11 N11 N12 106.0(5) . .
N11 N12 C7 121.3(4) . .
C13 N12 N11 111.9(4) . .
C13 N12 C7 126.4(5) . .
N22 N21 Ag1 120.2(3) . .
C21 N21 Ag1 133.3(3) . .
C21 N21 N22 104.9(4) . .
N21 N22 C7 121.7(4) . .
N21 N22 C23 111.5(4) . .
C23 N22 C7 126.5(4) . .
N42 N41 Ag1 118.1(3) . 7_556
C41 N41 Ag1 132.7(4) . 7_556
C41 N41 N42 104.5(5) . .
N41 N42 C37 121.5(4) . .
N41 N42 C43 111.7(6) . .
C43 N42 C37 126.7(6) . .
N52 N51 Ag1 120.8(3) . 7_556
C51 N51 Ag1 132.9(3) . 7_556
C51 N51 N52 105.0(4) . .
N51 N52 C37 121.2(4) . .
C53 N52 N51 111.6(4) . .
C53 N52 C37 127.2(4) . .
C2 C1 C6 118.8(4) . .
C2 C1 C31 118.2(4) . .
C6 C1 C31 123.0(4) . .
C1 C2 H2 119.3 . .
C1 C2 C3 121.4(4) . .
C3 C2 H2 119.3 . .
C2 C3 H3 119.7 . .
C2 C3 C4 120.6(4) . .
C4 C3 H3 119.7 . .
C3 C4 C5 118.1(4) . .
C3 C4 C7 120.7(4) . .
C5 C4 C7 121.1(4) . .
C4 C5 H5 119.5 . .
C6 C5 C4 121.1(4) . .
C6 C5 H5 119.5 . .
C1 C6 H6 120.0 . .
C5 C6 C1 120.0(4) . .
C5 C6 H6 120.0 . .
N12 C7 N22 112.1(4) . .
N12 C7 C4 111.8(4) . .
N12 C7 H7 106.9 . .
N22 C7 C4 111.8(3) . .
N22 C7 H7 106.9 . .
C4 C7 H7 106.9 . .
N11 C11 H11 125.1 . .
N11 C11 C12 109.9(6) . .
C12 C11 H11 125.1 . .
C11 C12 H12 126.9 . .
C13 C12 C11 106.2(5) . .
C13 C12 H12 126.9 . .
N12 C13 C12 106.1(6) . .
N12 C13 H13 127.0 . .
C12 C13 H13 127.0 . .
N21 C21 H21 124.2 . .
N21 C21 C22 111.6(5) . .
C22 C21 H21 124.2 . .
C21 C22 H22 127.3 . .
C21 C22 C23 105.3(4) . .
C23 C22 H22 127.3 . .
N22 C23 C22 106.7(4) . .
N22 C23 H23 126.7 . .
C22 C23 H23 126.7 . .
C32 C31 C1 118.7(4) . .
C36 C31 C1 122.1(4) . .
C36 C31 C32 119.0(4) . .
C31 C32 H32 119.5 . .
C33 C32 C31 121.1(4) . .
C33 C32 H32 119.5 . .
C32 C33 C34 119.3(5) . .
C32 C33 C37 121.8(5) . .
C34 C33 C37 118.8(5) . .
C33 C34 H34 120.3 . .
C35 C34 C33 119.5(5) . .
C35 C34 H34 120.3 . .
C34 C35 H35 119.4 . .
C36 C35 C34 121.2(5) . .
C36 C35 H35 119.4 . .
C31 C36 H36 120.1 . .
C35 C36 C31 119.8(5) . .
C35 C36 H36 120.1 . .
N42 C37 C33 111.7(5) . .
N42 C37 H37 106.6 . .
N52 C37 N42 111.5(4) . .
N52 C37 C33 113.5(4) . .
N52 C37 H37 106.6 . .
C33 C37 H37 106.6 . .
N41 C41 H41 124.3 . .
N41 C41 C42 111.3(7) . .
C42 C41 H41 124.3 . .
C41 C42 H42 126.7 . .
C41 C42 C43 106.5(6) . .
C43 C42 H42 126.7 . .
N42 C43 C42 105.7(8) . .
N42 C43 H43 127.1 . .
C42 C43 H43 127.1 . .
N51 C51 H51 124.4 . .
N51 C51 C52 111.3(5) . .
C52 C51 H51 124.4 . .
C51 C52 H52 127.4 . .
C53 C52 C51 105.2(5) . .
C53 C52 H52 127.4 . .
N52 C53 C52 106.9(5) . .
N52 C53 H53 126.5 . .
C52 C53 H53 126.5 . .
O1A S1A O3A 112.1(13) . .
O1A S1A C61A 103.0(11) . .
O2A S1A O1A 113.1(11) . .
O2A S1A O3A 111.4(10) . .
O2A S1A C61A 112.9(10) . .
O3A S1A C61A 103.8(10) . .
F1A C61A S1A 107.0(14) . .
F2A C61A S1A 116.2(13) . .
F2A C61A F1A 106.2(13) . .
F2A C61A F3A 102.2(15) . .
F3A C61A S1A 112.1(11) . .
F3A C61A F1A 113.1(15) . .
O1B S1B O3B 116.6(16) . .
O1B S1B C61B 104.6(13) . .
O2B S1B O1B 110.8(16) . .
O2B S1B O3B 108.1(13) . .
O2B S1B C61B 110.6(12) . .
O3B S1B C61B 105.9(13) . .
F1B C61B S1B 114.3(15) . .
F1B C61B F3B 108.6(18) . .
F2B C61B S1B 116.6(16) . .
F2B C61B F1B 104.8(14) . .
F2B C61B F3B 103.8(18) . .
F3B C61B S1B 108.1(12) . .
C83 O4B C81 114(2) . .
O4B C81 H81a 109.9 . .
O4B C81 H81b 109.9 . .
O4B C81 C82 109(3) . .
H81a C81 H81b 108.3 . .
C82 C81 H81a 109.9 . .
C82 C81 H81b 109.9 . .
O4B C83 H83a 110.4 . .
O4B C83 H83b 110.4 . .
O4B C83 C84 107(2) . .
H83a C83 H83b 108.6 . .
C84 C83 H83a 110.4 . .
C84 C83 H83b 110.4 . .
N9 C71 C72 176.6(11) . .
C71 C72 H72a 109.5 . .
C71 C72 H72b 109.5 . .
C71 C72 H72c 109.5 . .
H72a C72 H72b 109.5 . .
H72a C72 H72c 109.5 . .
H72b C72 H72c 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N11 2.326(5) .
Ag1 N21 2.268(4) .
Ag1 N41 2.294(4) 7_556
Ag1 N51 2.265(4) 7_556
N11 C11 1.329(7) .
N12 N11 1.350(6) .
N12 C7 1.449(5) .
N12 C13 1.346(6) .
N21 C21 1.336(7) .
N22 N21 1.352(5) .
N22 C7 1.457(6) .
N22 C23 1.353(6) .
N41 Ag1 2.294(4) 7_556
N41 C41 1.338(7) .
N42 N41 1.348(6) .
N42 C37 1.465(6) .
N42 C43 1.351(7) .
N51 Ag1 2.265(4) 7_556
N51 C51 1.333(6) .
N52 N51 1.352(5) .
N52 C37 1.451(6) .
N52 C53 1.351(7) .
C1 C6 1.409(6) .
C1 C31 1.483(6) .
C2 C1 1.366(7) .
C2 H2 0.9500 .
C3 C2 1.385(7) .
C3 H3 0.9500 .
C4 C3 1.391(6) .
C4 C5 1.403(7) .
C5 H5 0.9500 .
C6 C5 1.377(7) .
C6 H6 0.9500 .
C7 C4 1.526(6) .
C7 H7 1.0000 .
C11 H11 0.9500 .
C12 C11 1.396(12) .
C12 H12 0.9500 .
C13 C12 1.376(10) .
C13 H13 0.9500 .
C21 H21 0.9500 .
C22 C21 1.378(8) .
C22 H22 0.9500 .
C23 C22 1.379(8) .
C23 H23 0.9500 .
C31 C32 1.399(6) .
C31 C36 1.391(6) .
C32 H32 0.9500 .
C32 C33 1.382(6) .
C33 C34 1.400(8) .
C33 C37 1.514(7) .
C34 H34 0.9500 .
C34 C35 1.382(9) .
C35 H35 0.9500 .
C35 C36 1.382(8) .
C36 H36 0.9500 .
C37 H37 1.0000 .
C41 H41 0.9500 .
C42 C41 1.353(12) .
C42 H42 0.9500 .
C43 C42 1.370(13) .
C43 H43 0.9500 .
C51 H51 0.9500 .
C52 C51 1.391(7) .
C52 H52 0.9500 .
C53 C52 1.373(8) .
C53 H53 0.9500 .
S1A O1A 1.441(10) .
S1A O2A 1.330(10) .
S1A O3A 1.479(14) .
S1A C61A 1.728(15) .
C61A F1A 1.419(17) .
C61A F2A 1.32(2) .
C61A F3A 1.405(17) .
S1B O1B 1.432(12) .
S1B O2B 1.363(14) .
S1B O3B 1.449(15) .
S1B C61B 1.700(16) .
C61B F1B 1.37(2) .
C61B F2B 1.33(2) .
C61B F3B 1.421(19) .
O4B C81 1.41(4) .
O4B C83 1.39(4) .
C81 H81a 0.9900 .
C81 H81b 0.9900 .
C82 C81 1.43(4) .
C82 H82a 0.9800 .
C82 H82b 0.9800 .
C82 H82c 0.9800 .
C83 H83a 0.9900 .
C83 H83b 0.9900 .
C83 C84 1.52(4) .
C84 H84a 0.9800 .
C84 H84b 0.9800 .
C84 H84c 0.9800 .
N9 C71 1.095(9) .
C71 C72 1.427(13) .
C72 H72a 0.9800 .
C72 H72b 0.9800 .
C72 H72c 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Ag1 N11 C11 C12 -166.4(5) . .
Ag1 N21 C21 C22 165.6(3) . .
Ag1 N41 C41 C42 -151.7(7) 7_556 .
Ag1 N51 C51 C52 167.6(3) 7_556 .
N11 Ag1 N21 N22 19.4(3) . .
N11 Ag1 N21 C21 -143.7(4) . .
N11 N12 C7 N22 68.4(6) . .
N11 N12 C7 C4 -58.0(6) . .
N11 N12 C13 C12 -1.0(8) . .
N12 N11 C11 C12 -0.5(8) . .
N12 C7 C4 C3 149.7(4) . .
N12 C7 C4 C5 -35.1(6) . .
N12 C13 C12 C11 0.7(8) . .
N21 Ag1 N11 N12 -19.9(4) . .
N21 Ag1 N11 C11 144.5(6) . .
N21 N22 C7 N12 -69.5(5) . .
N21 N22 C7 C4 56.9(5) . .
N21 N22 C23 C22 -0.1(5) . .
N22 N21 C21 C22 0.7(5) . .
N22 C7 C4 C3 23.1(6) . .
N22 C7 C4 C5 -161.6(4) . .
N22 C23 C22 C21 0.5(5) . .
N41 Ag1 N11 N12 -145.8(4) 7_556 .
N41 Ag1 N11 C11 18.7(6) 7_556 .
N41 Ag1 N21 N22 139.6(3) 7_556 .
N41 Ag1 N21 C21 -23.5(5) 7_556 .
N41 N42 C37 N52 73.7(6) . .
N41 N42 C37 C33 -54.5(6) . .
N41 N42 C43 C42 -3.9(12) . .
N42 N41 C41 C42 2.7(9) . .
N42 C43 C42 C41 5.3(14) . .
N51 Ag1 N11 N12 110.2(4) 7_556 .
N51 Ag1 N11 C11 -85.3(6) 7_556 .
N51 Ag1 N21 N22 -107.2(3) 7_556 .
N51 Ag1 N21 C21 89.7(4) 7_556 .
N51 N52 C37 N42 -66.0(5) . .
N51 N52 C37 C33 61.1(5) . .
N51 N52 C53 C52 0.0(5) . .
N52 N51 C51 C52 1.2(5) . .
N52 C53 C52 C51 0.7(5) . .
C1 C6 C5 C4 -1.8(8) . .
C1 C31 C32 C33 174.7(5) . .
C1 C31 C36 C35 -172.3(6) . .
C2 C1 C6 C5 -0.4(8) . .
C2 C1 C31 C32 -51.9(7) . .
C2 C1 C31 C36 123.3(6) . .
C3 C2 C1 C6 2.8(8) . .
C3 C2 C1 C31 -178.9(5) . .
C3 C4 C5 C6 1.6(7) . .
C4 C3 C2 C1 -3.1(8) . .
C5 C4 C3 C2 0.9(7) . .
C6 C1 C31 C32 126.3(5) . .
C6 C1 C31 C36 -58.5(8) . .
C7 N12 N11 Ag1 -17.5(6) . .
C7 N12 N11 C11 174.2(5) . .
C7 N12 C13 C12 -173.9(6) . .
C7 N22 N21 Ag1 18.3(5) . .
C7 N22 N21 C21 -174.4(4) . .
C7 N22 C23 C22 173.6(4) . .
C7 C4 C3 C2 176.2(4) . .
C7 C4 C5 C6 -173.8(4) . .
C13 N12 N11 Ag1 169.2(4) . .
C13 N12 N11 C11 1.0(7) . .
C13 N12 C7 N22 -119.4(6) . .
C13 N12 C7 C4 114.2(6) . .
C13 C12 C11 N11 -0.1(9) . .
C23 N22 N21 Ag1 -167.7(3) . .
C23 N22 N21 C21 -0.3(5) . .
C23 N22 C7 N12 117.4(4) . .
C23 N22 C7 C4 -116.2(4) . .
C23 C22 C21 N21 -0.8(6) . .
C31 C1 C6 C5 -178.6(5) . .
C31 C32 C33 C34 -1.6(8) . .
C31 C32 C33 C37 174.4(5) . .
C32 C31 C36 C35 2.9(10) . .
C32 C33 C34 C35 1.6(11) . .
C32 C33 C37 N42 141.7(5) . .
C32 C33 C37 N52 14.7(7) . .
C33 C34 C35 C36 0.7(13) . .
C34 C33 C37 N42 -42.2(7) . .
C34 C33 C37 N52 -169.3(6) . .
C34 C35 C36 C31 -2.9(12) . .
C36 C31 C32 C33 -0.6(8) . .
C37 N42 N41 Ag1 -25.4(6) . 7_556
C37 N42 N41 C41 175.7(5) . .
C37 N42 C43 C42 -178.5(8) . .
C37 N52 N51 Ag1 14.2(5) . 7_556
C37 N52 N51 C51 -177.4(4) . .
C37 N52 C53 C52 176.4(4) . .
C37 C33 C34 C35 -174.6(7) . .
C43 N42 N41 Ag1 159.8(6) . 7_556
C43 N42 N41 C41 0.8(8) . .
C43 N42 C37 N52 -112.3(8) . .
C43 N42 C37 C33 119.6(8) . .
C43 C42 C41 N41 -5.1(13) . .
C53 N52 N51 Ag1 -169.2(3) . 7_556
C53 N52 N51 C51 -0.7(4) . .
C53 N52 C37 N42 117.9(5) . .
C53 N52 C37 C33 -114.9(5) . .
C53 C52 C51 N51 -1.2(5) . .
O1A S1A C61A F1A 58.1(18) . .
O1A S1A C61A F2A -60.3(17) . .
O1A S1A C61A F3A -177.4(17) . .
O2A S1A C61A F1A -179.6(14) . .
O2A S1A C61A F2A 62.0(16) . .
O2A S1A C61A F3A -55.0(18) . .
O3A S1A C61A F1A -58.9(16) . .
O3A S1A C61A F2A -177.3(12) . .
O3A S1A C61A F3A 65.7(16) . .
O1B S1B C61B F1B 61(2) . .
O1B S1B C61B F2B -62(2) . .
O1B S1B C61B F3B -178(2) . .
O2B S1B C61B F1B 179.9(18) . .
O2B S1B C61B F2B 57(2) . .
O2B S1B C61B F3B -59(2) . .
O3B S1B C61B F1B -63(2) . .
O3B S1B C61B F2B 174.1(16) . .
O3B S1B C61B F3B 58(2) . .
C81 O4B C83 C84 178(3) . .
C83 O4B C81 C82 178(3) . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139146587
