#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/81/4508125.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_4508125
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_formula_moiety         'C26 H22 Ag N8, C F3 O3 S, C3.5 H4'
_chemical_formula_sum            'C30.5 H26 Ag F3 N8 O3 S'
_chemical_formula_weight         749.52
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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_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                 124.041(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.001(2)
_cell_length_b                   11.5470(4)
_cell_length_c                   19.8795(13)
_cell_measurement_reflns_used    6770
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.5168
_cell_measurement_theta_min      4.1489
_cell_volume                     6277.2(9)
_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 0.988
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details
;
  1 omega  -29.00   23.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.6487   37.0000   30.0000 52

  2 omega -110.00  -11.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.6487  -57.0000   90.0000 99

  3 omega  -49.00   36.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.6487   37.0000 -120.0000 85

  4 omega   67.00   99.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       40.6487   57.0000  -60.0000 32

  5 omega   80.00  175.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0378   45.0000   90.0000 95

  6 omega   86.00  149.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0378   30.0000    0.0000 63

  7 omega   30.00   81.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0378  -30.0000  150.0000 51

  8 omega   35.00   75.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0378  -30.0000  -30.0000 40

  9 omega   88.00  114.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0378 -125.0000  -90.0000 26

 10 omega  119.00  146.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0378   98.0000 -106.0000 27

 11 omega   50.00  119.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0378 -125.0000  150.0000 69

 12 omega   30.00   90.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0378  -30.0000   90.0000 60

 13 omega -117.00  -14.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.6487  -37.0000 -150.0000 103

 14 omega -115.00  -11.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.6487  -57.0000  -30.0000 104

 15 omega   23.00   98.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       40.6487 -125.0000  120.0000 75

 16 omega   46.00   94.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0378   15.0000 -120.0000 48
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0498829000
_diffrn_orient_matrix_UB_12      -0.0486290000
_diffrn_orient_matrix_UB_13      0.0685277000
_diffrn_orient_matrix_UB_21      0.0186889000
_diffrn_orient_matrix_UB_22      0.0090789000
_diffrn_orient_matrix_UB_23      -0.0555351000
_diffrn_orient_matrix_UB_31      0.0181946000
_diffrn_orient_matrix_UB_32      0.1240143000
_diffrn_orient_matrix_UB_33      0.0310491000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12248
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.94
_diffrn_reflns_theta_min         4.16
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.337
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51290
_exptl_absorpt_correction_type   multi-scan
_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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3032
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.093
_refine_diff_density_min         -2.077
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         12248
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0649
_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)+(0.1466P)²+11.8620P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1758
_refine_ls_wR_factor_ref         0.1852
_reflns_number_gt                10892
_reflns_number_total             12248
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400466k_si_001.cif
_cod_data_source_block           Ag(L24)OTf_3
_cod_original_cell_volume        6277.1(6)
_cod_original_formula_sum        'C30.50 H26 Ag F3 N8 O3 S'
_cod_database_code               4508125
#BEGIN Tags that were not found in dictionaries:
_chemical_oxdiff_formula         'C54 H49 O6 N16 S2 F6 Ag2'
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 '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 0.396588(8) 0.55683(2) 0.396346(13) 0.02645(11) Uani 1 1 d . . .
N11 N 0.33192(9) 0.4833(2) 0.39448(15) 0.0221(5) Uani 1 1 d . . .
N12 N 0.33558(8) 0.3826(2) 0.43184(14) 0.0185(5) Uani 1 1 d . . .
N21 N 0.44072(9) 0.4440(2) 0.51471(16) 0.0225(6) Uani 1 1 d . . .
N22 N 0.42122(8) 0.3445(2) 0.52147(14) 0.0191(5) Uani 1 1 d . . .
N41 N 0.09226(9) 0.2534(2) 0.10118(15) 0.0245(5) Uani 1 1 d . . .
N42 N 0.10555(9) 0.3101(2) 0.17008(14) 0.0218(5) Uani 1 1 d . . .
N51 N 0.11379(9) 0.0644(2) 0.22971(15) 0.0214(5) Uani 1 1 d . . .
N52 N 0.12663(9) 0.1650(2) 0.27201(15) 0.0207(5) Uani 1 1 d . . .
C1 C 0.33561(10) 0.2356(3) 0.30721(17) 0.0203(6) Uani 1 1 d . . .
C2 C 0.37790(10) 0.2652(3) 0.38294(17) 0.0183(5) Uani 1 1 d . . .
C3 C 0.42323(10) 0.2549(3) 0.39423(18) 0.0221(6) Uani 1 1 d . . .
H3 H 0.4519 0.2729 0.4457 0.026 Uiso 1 1 calc R . .
C4 C 0.42754(11) 0.2190(3) 0.3322(2) 0.0259(6) Uani 1 1 d . . .
H4 H 0.4589 0.2121 0.3414 0.031 Uiso 1 1 calc R . .
C5 C 0.38619(12) 0.1934(3) 0.2571(2) 0.0277(7) Uani 1 1 d . . .
H5 H 0.3890 0.1706 0.2140 0.033 Uiso 1 1 calc R . .
C6 C 0.34066(11) 0.2010(3) 0.24455(18) 0.0247(6) Uani 1 1 d . . .
H6 H 0.3123 0.1824 0.1927 0.030 Uiso 1 1 calc R . .
C7 C 0.37437(9) 0.3010(3) 0.45342(16) 0.0186(6) Uani 1 1 d . . .
H7 H 0.3670 0.2292 0.4728 0.022 Uiso 1 1 calc R . .
C11 C 0.29336(11) 0.5362(3) 0.3843(2) 0.0264(7) Uani 1 1 d . . .
H11 H 0.2818 0.6099 0.3595 0.032 Uiso 1 1 calc R . .
C12 C 0.27158(12) 0.4686(3) 0.4152(2) 0.0293(7) Uani 1 1 d . . .
H12 H 0.2434 0.4868 0.4149 0.035 Uiso 1 1 calc R . .
C13 C 0.29989(10) 0.3710(3) 0.44553(17) 0.0225(6) Uani 1 1 d . . .
H13 H 0.2954 0.3075 0.4712 0.027 Uiso 1 1 calc R . .
C21 C 0.48500(11) 0.4511(3) 0.5847(2) 0.0261(7) Uani 1 1 d . . .
H21 H 0.5075 0.5125 0.5982 0.031 Uiso 1 1 calc R . .
C22 C 0.49377(11) 0.3566(3) 0.63497(18) 0.0293(7) Uani 1 1 d . . .
H22 H 0.5223 0.3416 0.6874 0.035 Uiso 1 1 calc R . .
C23 C 0.45213(10) 0.2900(3) 0.59207(18) 0.0253(6) Uani 1 1 d . . .
H23 H 0.4463 0.2188 0.6092 0.030 Uiso 1 1 calc R . .
C31 C 0.28549(10) 0.2372(3) 0.28994(16) 0.0196(6) Uani 1 1 d . . .
C32 C 0.25223(10) 0.3219(3) 0.23823(17) 0.0237(6) Uani 1 1 d . . .
H32 H 0.2616 0.3772 0.2139 0.028 Uiso 1 1 calc R . .
C33 C 0.20580(10) 0.3256(3) 0.22240(17) 0.0241(6) Uani 1 1 d . . .
H33 H 0.1834 0.3830 0.1868 0.029 Uiso 1 1 calc R . .
C34 C 0.19143(10) 0.2459(3) 0.25816(16) 0.0203(6) Uani 1 1 d . . .
C35 C 0.22401(10) 0.1599(3) 0.30785(17) 0.0203(6) Uani 1 1 d . . .
H35 H 0.2144 0.1039 0.3313 0.024 Uiso 1 1 calc R . .
C36 C 0.27070(10) 0.1553(3) 0.32350(16) 0.0211(6) Uani 1 1 d . . .
H36 H 0.2927 0.0959 0.3573 0.025 Uiso 1 1 calc R . .
C37 C 0.14361(10) 0.2651(3) 0.24974(17) 0.0204(6) Uani 1 1 d . . .
H37 H 0.1500 0.3273 0.2895 0.024 Uiso 1 1 calc R . .
C41 C 0.06468(12) 0.3285(3) 0.0425(2) 0.0335(7) Uani 1 1 d . . .
H41 H 0.0493 0.3123 -0.0136 0.040 Uiso 1 1 calc R . .
C42 C 0.06085(15) 0.4338(3) 0.0725(2) 0.0423(10) Uani 1 1 d . . .
H42 H 0.0436 0.5010 0.0426 0.051 Uiso 1 1 calc R . .
C43 C 0.08778(13) 0.4186(3) 0.1555(2) 0.0333(7) Uani 1 1 d . . .
H43 H 0.0928 0.4741 0.1947 0.040 Uiso 1 1 calc R . .
C51 C 0.10544(11) -0.0082(3) 0.27216(19) 0.0257(6) Uani 1 1 d . . .
H51 H 0.0949 -0.0860 0.2567 0.031 Uiso 1 1 calc R . .
C52 C 0.11406(14) 0.0439(3) 0.3426(2) 0.0339(8) Uani 1 1 d . . .
H52 H 0.1110 0.0096 0.3830 0.041 Uiso 1 1 calc R . .
C53 C 0.12779(12) 0.1541(3) 0.34057(19) 0.0297(7) Uani 1 1 d . . .
H53 H 0.1366 0.2126 0.3801 0.036 Uiso 1 1 calc R . .
S1 S 0.34533(3) 0.03951(7) 0.56124(5) 0.02836(19) Uani 1 1 d . . .
F1 F 0.35222(8) -0.1828(2) 0.54191(16) 0.0495(6) Uani 1 1 d . . .
F2 F 0.29469(11) -0.0968(3) 0.43675(13) 0.0646(8) Uani 1 1 d . . .
F3 F 0.28794(10) -0.1362(2) 0.53480(17) 0.0525(6) Uani 1 1 d . . .
O1 O 0.37980(11) 0.0585(2) 0.53977(19) 0.0430(7) Uani 1 1 d . . .
O2 O 0.30373(10) 0.1162(3) 0.52166(16) 0.0434(6) Uani 1 1 d . . .
O3 O 0.36601(11) 0.0228(2) 0.64574(14) 0.0420(6) Uani 1 1 d . . .
C61 C 0.31839(12) -0.1009(3) 0.5155(2) 0.0294(7) Uani 1 1 d . . .
C1S C 0.5000 0.1005(5) 0.2500 0.0355(11) Uani 1 2 d S . .
C2S C 0.46536(13) 0.1617(3) 0.1808(2) 0.0350(8) Uani 1 1 d . . .
H2S H 0.4416 0.1212 0.1330 0.042 Uiso 1 1 calc R . .
C3S C 0.46554(13) 0.2827(3) 0.1814(3) 0.0386(8) Uani 1 1 d . . .
H3S H 0.4417 0.3240 0.1341 0.046 Uiso 1 1 calc R . .
C4S C 0.5000 0.3429(5) 0.2500 0.0408(13) Uani 1 2 d S . .
H4S H 0.5000 0.4251 0.2500 0.049 Uiso 1 2 calc SR . .
C5S C 0.5000 -0.0291(5) 0.2500 0.0472(14) Uani 1 2 d S . .
H5Sa H 0.4666 -0.0574 0.2256 0.071 Uiso 0.50 1 calc PR A -1
H5Sb H 0.5209 -0.0574 0.3059 0.071 Uiso 0.50 1 calc PR A -1
H5Sc H 0.5125 -0.0574 0.2185 0.071 Uiso 0.50 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 0.0181 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_
_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
N11 Ag1 N21 81.92(9) . .
N11 Ag1 N41 120.42(10) . 4
N11 Ag1 N51 115.07(9) . 4
N41 Ag1 N21 121.66(9) 4 .
N41 Ag1 N51 84.91(9) 4 4
N51 Ag1 N21 137.11(9) 4 .
N12 N11 Ag1 121.22(17) . .
C11 N11 Ag1 130.1(2) . .
C11 N11 N12 105.3(3) . .
N11 N12 C7 121.1(2) . .
N11 N12 C13 112.1(2) . .
C13 N12 C7 126.8(3) . .
N22 N21 Ag1 120.35(17) . .
C21 N21 Ag1 135.1(2) . .
C21 N21 N22 104.5(2) . .
N21 N22 C7 120.9(2) . .
C23 N22 N21 112.0(2) . .
C23 N22 C7 126.7(3) . .
N42 N41 Ag1 119.99(19) . 4_545
C41 N41 Ag1 133.6(2) . 4_545
C41 N41 N42 104.5(3) . .
N41 N42 C37 121.5(2) . .
C43 N42 N41 112.2(3) . .
C43 N42 C37 124.9(3) . .
N52 N51 Ag1 120.37(19) . 4_545
C51 N51 Ag1 134.7(2) . 4_545
C51 N51 N52 104.6(2) . .
N51 N52 C37 122.1(2) . .
C53 N52 N51 111.7(3) . .
C53 N52 C37 125.6(3) . .
C2 C1 C31 123.5(3) . .
C6 C1 C2 118.6(3) . .
C6 C1 C31 117.8(2) . .
C1 C2 C7 120.6(3) . .
C3 C2 C1 119.1(3) . .
C3 C2 C7 120.3(3) . .
C2 C3 H3 119.3 . .
C4 C3 C2 121.4(3) . .
C4 C3 H3 119.3 . .
C3 C4 H4 120.1 . .
C5 C4 C3 119.8(3) . .
C5 C4 H4 120.1 . .
C4 C5 H5 120.0 . .
C4 C5 C6 120.0(3) . .
C6 C5 H5 120.0 . .
C1 C6 H6 119.5 . .
C5 C6 C1 121.0(3) . .
C5 C6 H6 119.5 . .
N12 C7 N22 110.7(2) . .
N12 C7 C2 114.4(2) . .
N12 C7 H7 106.8 . .
N22 C7 C2 111.0(2) . .
N22 C7 H7 106.8 . .
C2 C7 H7 106.8 . .
N11 C11 H11 124.5 . .
N11 C11 C12 111.0(3) . .
C12 C11 H11 124.5 . .
C11 C12 H12 127.5 . .
C13 C12 C11 105.0(3) . .
C13 C12 H12 127.5 . .
N12 C13 C12 106.5(3) . .
N12 C13 H13 126.7 . .
C12 C13 H13 126.7 . .
N21 C21 H21 124.4 . .
N21 C21 C22 111.3(3) . .
C22 C21 H21 124.4 . .
C21 C22 H22 127.5 . .
C23 C22 C21 105.0(3) . .
C23 C22 H22 127.5 . .
N22 C23 C22 107.2(3) . .
N22 C23 H23 126.4 . .
C22 C23 H23 126.4 . .
C32 C31 C1 119.4(3) . .
C36 C31 C1 121.5(3) . .
C36 C31 C32 119.0(3) . .
C31 C32 H32 119.9 . .
C33 C32 C31 120.2(3) . .
C33 C32 H32 119.9 . .
C32 C33 H33 119.6 . .
C32 C33 C34 120.8(3) . .
C34 C33 H33 119.6 . .
C33 C34 C37 118.6(3) . .
C35 C34 C33 119.0(3) . .
C35 C34 C37 122.0(3) . .
C34 C35 H35 119.8 . .
C34 C35 C36 120.4(3) . .
C36 C35 H35 119.8 . .
C31 C36 H36 119.7 . .
C35 C36 C31 120.5(3) . .
C35 C36 H36 119.7 . .
N42 C37 C34 112.6(2) . .
N42 C37 H37 106.0 . .
N52 C37 N42 111.6(2) . .
N52 C37 C34 114.0(2) . .
N52 C37 H37 106.0 . .
C34 C37 H37 106.0 . .
N41 C41 H41 123.9 . .
N41 C41 C42 112.1(3) . .
C42 C41 H41 123.9 . .
C41 C42 H42 127.8 . .
C43 C42 C41 104.4(3) . .
C43 C42 H42 127.8 . .
N42 C43 C42 106.8(3) . .
N42 C43 H43 126.6 . .
C42 C43 H43 126.6 . .
N51 C51 H51 124.2 . .
N51 C51 C52 111.6(3) . .
C52 C51 H51 124.2 . .
C51 C52 H52 127.5 . .
C53 C52 C51 104.9(3) . .
C53 C52 H52 127.5 . .
N52 C53 C52 107.2(3) . .
N52 C53 H53 126.4 . .
C52 C53 H53 126.4 . .
O1 S1 O2 114.48(17) . .
O1 S1 C61 103.47(16) . .
O2 S1 C61 102.92(17) . .
O3 S1 O1 115.67(18) . .
O3 S1 O2 114.01(17) . .
O3 S1 C61 104.12(16) . .
F1 C61 S1 111.6(2) . .
F2 C61 S1 111.3(3) . .
F2 C61 F1 107.9(3) . .
F2 C61 F3 108.5(3) . .
F3 C61 S1 111.5(2) . .
F3 C61 F1 105.8(3) . .
C2S C1S C2S 119.0(5) 2_655 .
C2S C1S C5S 120.5(3) 2_655 .
C2S C1S C5S 120.5(3) . .
C1S C2S H2S 119.9 . .
C1S C2S C3S 120.1(4) . .
C3S C2S H2S 119.9 . .
C2S C3S H3S 119.7 . .
C4S C3S C2S 120.7(4) . .
C4S C3S H3S 119.7 . .
C3S C4S C3S 119.5(5) . 2_655
C3S C4S H4S 120.3 . .
C3S C4S H4S 120.3 2_655 .
C1S C5S H5Sa 109.5 . .
C1S C5S H5Sb 109.5 . .
C1S C5S H5Sc 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 2.278(2) .
Ag1 N21 2.349(3) .
Ag1 N41 2.296(3) 4
Ag1 N51 2.333(3) 4
N11 N12 1.349(4) .
N11 C11 1.321(4) .
N12 C7 1.448(4) .
N12 C13 1.356(4) .
N21 C21 1.342(4) .
N22 N21 1.359(4) .
N22 C7 1.460(3) .
N22 C23 1.343(4) .
N41 Ag1 2.296(3) 4_545
N41 C41 1.323(4) .
N42 N41 1.350(3) .
N42 C37 1.459(4) .
N42 C43 1.345(4) .
N51 Ag1 2.333(3) 4_545
N51 C51 1.323(4) .
N52 N51 1.355(4) .
N52 C37 1.458(4) .
N52 C53 1.348(4) .
C1 C31 1.489(4) .
C2 C1 1.407(4) .
C2 C3 1.388(4) .
C2 C7 1.527(4) .
C3 H3 0.9500 .
C3 C4 1.381(4) .
C4 H4 0.9500 .
C5 C4 1.378(5) .
C5 H5 0.9500 .
C6 C1 1.404(4) .
C6 C5 1.381(4) .
C6 H6 0.9500 .
C7 H7 1.0000 .
C11 H11 0.9500 .
C11 C12 1.413(5) .
C12 H12 0.9500 .
C12 C13 1.370(5) .
C13 H13 0.9500 .
C21 H21 0.9500 .
C21 C22 1.396(5) .
C22 H22 0.9500 .
C23 C22 1.377(4) .
C23 H23 0.9500 .
C31 C32 1.399(4) .
C32 H32 0.9500 .
C32 C33 1.382(4) .
C33 H33 0.9500 .
C34 C33 1.398(4) .
C35 C34 1.389(4) .
C35 H35 0.9500 .
C35 C36 1.392(4) .
C36 C31 1.393(4) .
C36 H36 0.9500 .
C37 C34 1.507(4) .
C37 H37 1.0000 .
C41 H41 0.9500 .
C42 C41 1.391(5) .
C42 H42 0.9500 .
C43 C42 1.378(5) .
C43 H43 0.9500 .
C51 H51 0.9500 .
C52 C51 1.398(5) .
C52 H52 0.9500 .
C53 C52 1.360(5) .
C53 H53 0.9500 .
S1 O1 1.438(3) .
S1 O2 1.442(3) .
S1 O3 1.429(2) .
S1 C61 1.828(4) .
F1 C61 1.327(4) .
F2 C61 1.302(4) .
F3 C61 1.325(4) .
C1S C2S 1.392(5) 2_655
C1S C2S 1.392(5) .
C1S C5S 1.497(8) .
C2S H2S 0.9500 .
C2S C3S 1.397(6) .
C3S H3S 0.9500 .
C3S C4S 1.377(5) .
C4S C3S 1.378(5) 2_655
C4S H4S 0.9500 .
C5S H5Sa 0.9800 .
C5S H5Sb 0.9800 .
C5S H5Sc 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 N12 C7 -18.4(3) . .
Ag1 N11 N12 C13 161.18(18) . .
Ag1 N11 C11 C12 -159.2(2) . .
Ag1 N21 C21 C22 -178.4(2) . .
Ag1 N41 C41 C42 164.7(3) 4_545 .
Ag1 N51 C51 C52 -174.4(2) 4_545 .
N11 Ag1 N21 N22 30.9(2) . .
N11 Ag1 N21 C21 -150.2(3) . .
N11 N12 C7 N22 72.1(3) . .
N11 N12 C7 C2 -54.2(3) . .
N11 N12 C13 C12 0.3(3) . .
N11 C11 C12 C13 0.5(4) . .
N12 N11 C11 C12 -0.3(4) . .
N21 Ag1 N11 N12 -24.4(2) . .
N21 Ag1 N11 C11 131.7(3) . .
N21 N22 C7 N12 -62.5(3) . .
N21 N22 C7 C2 65.7(3) . .
N21 N22 C23 C22 1.0(4) . .
N21 C21 C22 C23 -0.1(4) . .
N22 N21 C21 C22 0.6(4) . .
N22 C23 C22 C21 -0.5(4) . .
N41 Ag1 N11 N12 -146.5(2) 4 .
N41 Ag1 N11 C11 9.6(3) 4 .
N41 Ag1 N21 N22 151.8(2) 4 .
N41 Ag1 N21 C21 -29.3(4) 4 .
N41 N42 C37 N52 -73.1(3) . .
N41 N42 C37 C34 56.5(4) . .
N41 N42 C43 C42 0.8(4) . .
N42 N41 C41 C42 1.4(4) . .
N42 C37 C34 C33 37.9(4) . .
N42 C37 C34 C35 -149.7(3) . .
N42 C43 C42 C41 0.1(4) . .
N51 Ag1 N11 N12 114.3(2) 4 .
N51 Ag1 N11 C11 -89.7(3) 4 .
N51 Ag1 N21 N22 -87.5(2) 4 .
N51 Ag1 N21 C21 91.4(3) 4 .
N51 N52 C37 N42 64.0(3) . .
N51 N52 C37 C34 -64.9(3) . .
N51 N52 C53 C52 -1.6(4) . .
N52 N51 C51 C52 -1.6(4) . .
N52 C37 C34 C33 166.4(3) . .
N52 C37 C34 C35 -21.3(4) . .
N52 C53 C52 C51 0.6(4) . .
C1 C2 C3 C4 1.6(5) . .
C1 C2 C7 N12 -45.2(4) . .
C1 C2 C7 N22 -171.3(3) . .
C1 C6 C5 C4 0.6(5) . .
C1 C31 C32 C33 -179.1(3) . .
C2 C1 C31 C32 109.8(3) . .
C2 C1 C31 C36 -70.9(4) . .
C2 C3 C4 C5 0.4(5) . .
C3 C2 C1 C6 -2.5(5) . .
C3 C2 C1 C31 176.5(3) . .
C3 C2 C7 N12 138.6(3) . .
C3 C2 C7 N22 12.5(4) . .
C5 C6 C1 C2 1.4(5) . .
C5 C6 C1 C31 -177.7(3) . .
C6 C1 C31 C32 -71.2(4) . .
C6 C1 C31 C36 108.2(3) . .
C6 C5 C4 C3 -1.6(5) . .
C7 N12 C13 C12 179.9(3) . .
C7 N22 N21 Ag1 4.8(3) . .
C7 N22 N21 C21 -174.4(3) . .
C7 N22 C23 C22 173.9(3) . .
C7 C2 C1 C6 -178.8(3) . .
C7 C2 C1 C31 0.2(5) . .
C7 C2 C3 C4 177.9(3) . .
C11 N11 N12 C7 -179.7(3) . .
C11 N11 N12 C13 0.0(3) . .
C11 C12 C13 N12 -0.5(3) . .
C13 N12 C7 N22 -107.5(3) . .
C13 N12 C7 C2 126.2(3) . .
C23 N22 N21 Ag1 178.2(2) . .
C23 N22 N21 C21 -1.0(3) . .
C23 N22 C7 N12 125.2(3) . .
C23 N22 C7 C2 -106.6(3) . .
C31 C32 C33 C34 0.6(5) . .
C34 C35 C36 C31 0.3(4) . .
C35 C34 C33 C32 -2.3(5) . .
C35 C36 C31 C1 178.7(3) . .
C35 C36 C31 C32 -2.0(4) . .
C36 C31 C32 C33 1.5(4) . .
C36 C35 C34 C33 1.8(4) . .
C36 C35 C34 C37 -170.6(3) . .
C37 N42 N41 Ag1 25.5(3) . 4_545
C37 N42 N41 C41 -168.4(3) . .
C37 N42 C43 C42 167.3(3) . .
C37 N52 N51 Ag1 -12.1(3) . 4_545
C37 N52 N51 C51 173.8(2) . .
C37 N52 C53 C52 -173.1(3) . .
C37 C34 C33 C32 170.3(3) . .
C43 N42 N41 Ag1 -167.4(2) . 4_545
C43 N42 N41 C41 -1.4(4) . .
C43 N42 C37 N52 121.6(3) . .
C43 N42 C37 C34 -108.8(3) . .
C43 C42 C41 N41 -0.9(5) . .
C53 N52 N51 Ag1 176.0(2) . 4_545
C53 N52 N51 C51 2.0(3) . .
C53 N52 C37 N42 -125.3(3) . .
C53 N52 C37 C34 105.8(3) . .
C53 C52 C51 N51 0.7(4) . .
O1 S1 C61 F1 57.2(3) . .
O1 S1 C61 F2 -63.5(3) . .
O1 S1 C61 F3 175.3(3) . .
O2 S1 C61 F1 176.7(2) . .
O2 S1 C61 F2 56.0(3) . .
O2 S1 C61 F3 -65.3(3) . .
O3 S1 C61 F1 -64.1(3) . .
O3 S1 C61 F2 175.2(3) . .
O3 S1 C61 F3 54.0(3) . .
C1S C2S C3S C4S 0.4(5) . .
C2S C1S C2S C3S -0.2(2) 2_655 .
C2S C3S C4S C3S -0.2(2) . 2_655
C5S C1S C2S C3S 179.8(2) . .
#BEGIN Loops that were not found in dictionaries:
loop_
_diffrn_oxdiff_twin_id
_diffrn_oxdiff_twin_ratio
_diffrn_oxdiff_twin_reflns_isolated
_diffrn_oxdiff_twin_reflns_overlapped
1 0.5364 8525 9212
2 0.4636 8386 9212
#END Loops that were not found in dictionaries
