#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:12:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179098 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/60/4306042.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_4306042
loop_
_publ_author_name
'Jason R. Price'
'Nicholas G. White'
'Alejandro Perez-Velasco'
'Geoffrey B. Jameson'
'Christopher A. Hunter'
'Sally Brooker'
_publ_section_title
;
Factors Influencing Tetranuclear [2 x 2] Grid vs Dinuclear Side-by-Side
Structures for Silver(I) Complexes of Pyridazine-Based Bis-Bidentate Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10729
_journal_page_last               10738
_journal_paper_doi               10.1021/ic800959s
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C44 H32 Ag2 B2 Cl8 F8 N10 O4'
_chemical_formula_weight         1437.76
_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                97.592(4)
_cell_angle_beta                 93.876(4)
_cell_angle_gamma                96.874(4)
_cell_formula_units_Z            2
_cell_length_a                   7.2637(14)
_cell_length_b                   10.339(2)
_cell_length_c                   36.685(8)
_cell_measurement_temperature    112(2)
_cell_volume                     2701.5(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      112(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Bruker SMART area detector'
_diffrn_measurement_method       'CCD area detector'
_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  0.1130
_diffrn_reflns_av_sigmaI/netI    0.2323
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            19908
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    1.201
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker AXS Inc., 2000)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.964
_refine_diff_density_min         -1.158
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     705
_refine_ls_number_reflns         10517
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.1739
_refine_ls_R_factor_gt           0.0644
_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)+(0.0180P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.1162
_reflns_number_gt                4908
_reflns_number_total             10517
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800959s_si_001_3.cif
_cod_data_source_block           jrp73
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2701.6(10)
_cod_database_code               4306042
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 0.42248(9) 0.46273(6) 0.446834(16) 0.02851(19) Uani 1 1 d . . .
N1 N 0.5382(8) 0.3086(6) 0.48320(16) 0.0195(15) Uani 1 1 d . . .
N2 N 0.5889(8) 0.3343(6) 0.51967(15) 0.0195(15) Uani 1 1 d . . .
C2 C 0.6878(10) 0.2524(7) 0.53555(19) 0.0174(18) Uani 1 1 d . . .
C3 C 0.7269(10) 0.1335(7) 0.51581(18) 0.0208(18) Uani 1 1 d . . .
H3 H 0.7880 0.0732 0.5281 0.025 Uiso 1 1 calc R . .
C4 C 0.6760(10) 0.1066(7) 0.47891(19) 0.0227(19) Uani 1 1 d . . .
H4 H 0.6979 0.0270 0.4647 0.027 Uiso 1 1 calc R . .
C5 C 0.5890(10) 0.2025(7) 0.46278(19) 0.0165(18) Uani 1 1 d . . .
C6 C 0.5563(10) 0.1919(8) 0.42222(19) 0.0187(18) Uani 1 1 d . . .
H6 H 0.5608 0.1106 0.4071 0.022 Uiso 1 1 calc R . .
N3 N 0.5216(8) 0.2940(6) 0.40754(15) 0.0207(15) Uani 1 1 d . . .
C8 C 0.4986(10) 0.2830(7) 0.36794(18) 0.0171(17) Uani 1 1 d . . .
C9 C 0.5459(10) 0.3974(7) 0.35294(19) 0.0209(18) Uani 1 1 d . . .
H9 H 0.5930 0.4780 0.3680 0.025 Uiso 1 1 calc R . .
C10 C 0.5210(9) 0.3887(7) 0.31451(19) 0.0186(18) Uani 1 1 d . . .
Cl1 Cl 0.5787(3) 0.53281(19) 0.29420(5) 0.0299(5) Uani 1 1 d . . .
C11 C 0.4515(10) 0.2737(8) 0.2916(2) 0.0229(19) Uani 1 1 d . . .
H11 H 0.4394 0.2705 0.2655 0.027 Uiso 1 1 calc R . .
C12 C 0.4004(10) 0.1638(8) 0.3080(2) 0.0235(19) Uani 1 1 d . . .
Cl2 Cl 0.3067(3) 0.0173(2) 0.28054(5) 0.0349(6) Uani 1 1 d . . .
C13 C 0.4211(9) 0.1656(7) 0.34651(19) 0.0207(18) Uani 1 1 d . . .
H13 H 0.3835 0.0894 0.3574 0.025 Uiso 1 1 calc R . .
C16 C 0.7658(10) 0.2956(8) 0.57417(19) 0.024(2) Uani 1 1 d . . .
H16 H 0.8212 0.2360 0.5877 0.029 Uiso 1 1 calc R . .
N4 N 0.7582(8) 0.4138(6) 0.58926(15) 0.0203(15) Uani 1 1 d . . .
C18 C 0.8378(10) 0.4552(7) 0.62686(19) 0.0189(18) Uani 1 1 d . . .
C19 C 0.9097(9) 0.5871(7) 0.63630(18) 0.0194(18) Uani 1 1 d . . .
H19 H 0.9098 0.6459 0.6185 0.023 Uiso 1 1 calc R . .
C20 C 0.9814(10) 0.6306(7) 0.6725(2) 0.0222(19) Uani 1 1 d . . .
Cl3 Cl 1.0719(3) 0.79632(19) 0.68536(5) 0.0306(5) Uani 1 1 d . . .
C21 C 0.9805(10) 0.5478(8) 0.69889(19) 0.0238(19) Uani 1 1 d . . .
H21 H 1.0289 0.5800 0.7236 0.029 Uiso 1 1 calc R . .
C22 C 0.9086(11) 0.4179(8) 0.68909(19) 0.025(2) Uani 1 1 d . . .
Cl4 Cl 0.9075(3) 0.3118(2) 0.72265(5) 0.0402(6) Uani 1 1 d . . .
C23 C 0.8348(10) 0.3683(7) 0.65316(19) 0.0207(18) Uani 1 1 d . . .
H23 H 0.7841 0.2785 0.6467 0.025 Uiso 1 1 calc R . .
Ag2 Ag 0.54026(9) 0.98370(6) 0.947110(15) 0.02779(18) Uani 1 1 d . . .
N31 N 0.5727(8) 0.8149(6) 0.98539(15) 0.0193(15) Uani 1 1 d . . .
N32 N 0.5554(8) 0.8305(6) 1.02141(16) 0.0208(15) Uani 1 1 d . . .
C32 C 0.6229(9) 0.7469(7) 1.04222(18) 0.0136(17) Uani 1 1 d . . .
C33 C 0.6943(10) 0.6342(7) 1.02666(19) 0.0223(19) Uani 1 1 d . . .
H33 H 0.7266 0.5699 1.0413 0.027 Uiso 1 1 calc R . .
C34 C 0.7162(10) 0.6197(7) 0.98954(19) 0.0238(19) Uani 1 1 d . . .
H34 H 0.7698 0.5472 0.9779 0.029 Uiso 1 1 calc R . .
C35 C 0.6570(10) 0.7153(7) 0.96933(19) 0.0150(17) Uani 1 1 d . . .
C36 C 0.7047(10) 0.7183(8) 0.93046(18) 0.0208(19) Uani 1 1 d . . .
H36 H 0.7498 0.6445 0.9174 0.025 Uiso 1 1 calc R . .
N33 N 0.6855(8) 0.8194(6) 0.91458(15) 0.0201(15) Uani 1 1 d . . .
C38 C 0.7334(10) 0.8189(7) 0.87763(18) 0.0173(17) Uani 1 1 d . . .
C39 C 0.7918(9) 0.9416(7) 0.86699(18) 0.0182(18) Uani 1 1 d . . .
H39 H 0.8000 1.0201 0.8840 0.022 Uiso 1 1 calc R . .
C40 C 0.8377(10) 0.9460(7) 0.83068(19) 0.0199(18) Uani 1 1 d . . .
Cl5 Cl 0.9095(3) 1.09845(19) 0.81681(5) 0.0301(5) Uani 1 1 d . . .
C41 C 0.8305(10) 0.8347(8) 0.8053(2) 0.0241(19) Uani 1 1 d . . .
H41 H 0.8652 0.8391 0.7809 0.029 Uiso 1 1 calc R . .
C42 C 0.7692(10) 0.7138(7) 0.8170(2) 0.0221(19) Uani 1 1 d . . .
Cl6 Cl 0.7538(3) 0.5702(2) 0.78555(5) 0.0333(5) Uani 1 1 d . . .
C43 C 0.7195(10) 0.7043(7) 0.85239(18) 0.0203(18) Uani 1 1 d . . .
H43 H 0.6768 0.6213 0.8593 0.024 Uiso 1 1 calc R . .
C46 C 0.6249(9) 0.7797(7) 1.08257(19) 0.0167(18) Uani 1 1 d . . .
H46 H 0.6448 0.7143 1.0978 0.020 Uiso 1 1 calc R . .
N34 N 0.6004(8) 0.8943(6) 1.09743(14) 0.0153(14) Uani 1 1 d . . .
C48 C 0.6133(10) 0.9242(7) 1.13692(19) 0.0196(18) Uani 1 1 d . . .
C49 C 0.6637(9) 1.0559(8) 1.15063(19) 0.0207(19) Uani 1 1 d . . .
H49 H 0.6885 1.1195 1.1345 0.025 Uiso 1 1 calc R . .
C50 C 0.6769(10) 1.0929(7) 1.1894(2) 0.0225(19) Uani 1 1 d . . .
Cl7 Cl 0.7313(3) 1.2581(2) 1.20782(5) 0.0306(5) Uani 1 1 d . . .
C51 C 0.6413(10) 1.0007(8) 1.21341(19) 0.0233(19) Uani 1 1 d . . .
H51 H 0.6505 1.0258 1.2394 0.028 Uiso 1 1 calc R . .
C52 C 0.5918(11) 0.8705(8) 1.1974(2) 0.026(2) Uani 1 1 d . . .
Cl8 Cl 0.5444(3) 0.7520(2) 1.22709(6) 0.0478(7) Uani 1 1 d . . .
C53 C 0.5705(10) 0.8309(7) 1.15984(19) 0.0201(18) Uani 1 1 d . . .
H53 H 0.5275 0.7420 1.1499 0.024 Uiso 1 1 calc R . .
B1 B 0.0545(14) 0.0486(11) 0.4162(3) 0.034(3) Uani 1 1 d . . .
F11 F 0.1779(7) 0.1195(5) 0.44423(15) 0.0660(17) Uani 1 1 d . . .
F12 F -0.0574(7) 0.1318(4) 0.40175(11) 0.0431(13) Uani 1 1 d . . .
F13 F -0.0578(6) -0.0484(4) 0.43094(11) 0.0356(12) Uani 1 1 d . . .
F14 F 0.1482(8) -0.0140(5) 0.38931(14) 0.0649(17) Uani 1 1 d . . .
B2 B 0.8641(14) 1.3672(10) 0.9170(3) 0.031(2) Uani 1 1 d . . .
F21 F 0.7691(7) 1.3286(5) 0.94600(13) 0.0530(15) Uani 1 1 d . . .
F22 F 0.7378(7) 1.3922(5) 0.88934(13) 0.0563(15) Uani 1 1 d . . .
F23 F 0.9828(6) 1.4845(4) 0.92959(11) 0.0321(11) Uani 1 1 d . . .
F24 F 0.9698(6) 1.2703(4) 0.90356(11) 0.0386(12) Uani 1 1 d . . .
C60 C 0.9156(14) 0.6104(11) 0.4982(4) 0.062(3) Uani 1 1 d . . .
H60 H 0.8561 0.6870 0.4972 0.074 Uiso 1 1 calc R . .
C61 C 0.9077(15) 0.5189(15) 0.4672(3) 0.064(4) Uani 1 1 d . . .
H61 H 0.8454 0.5328 0.4448 0.077 Uiso 1 1 calc R . .
C62 C 0.9901(16) 0.4076(12) 0.4690(3) 0.052(3) Uani 1 1 d . . .
H62 H 0.9831 0.3427 0.4478 0.063 Uiso 1 1 calc R . .
C70 C 0.9164(13) 1.1123(11) 1.0028(5) 0.067(3) Uani 1 1 d . . .
H70 H 0.8586 1.1903 1.0050 0.080 Uiso 1 1 calc R . .
C71 C 0.9804(17) 1.0659(13) 0.9702(4) 0.059(4) Uani 1 1 d . . .
H71 H 0.9656 1.1121 0.9497 0.071 Uiso 1 1 calc R . .
C72 C 1.0634(16) 0.9571(16) 0.9664(3) 0.072(4) Uani 1 1 d . . .
H72 H 1.1083 0.9264 0.9435 0.086 Uiso 1 1 calc R . .
C80 C 0.2574(14) 0.1435(9) 0.6550(3) 0.059(3) Uani 1 1 d . . .
H80A H 0.1672 0.1998 0.6646 0.071 Uiso 1 1 calc R . .
H80B H 0.3561 0.1418 0.6745 0.071 Uiso 1 1 calc R . .
H80C H 0.1945 0.0540 0.6470 0.071 Uiso 1 1 calc R . .
N80 N 0.3389(12) 0.1956(8) 0.6236(2) 0.045(2) Uani 1 1 d . . .
O80 O 0.2783(10) 0.2916(6) 0.61296(18) 0.065(2) Uani 1 1 d . . .
O81 O 0.4573(9) 0.1366(7) 0.6079(2) 0.062(2) Uani 1 1 d . . .
C90 C 0.1371(13) 0.4821(10) 0.8477(3) 0.058(3) Uani 1 1 d . . .
H90A H 0.0267 0.5200 0.8395 0.070 Uiso 1 1 calc R . .
H90B H 0.0987 0.3961 0.8552 0.070 Uiso 1 1 calc R . .
H90C H 0.2174 0.4714 0.8274 0.070 Uiso 1 1 calc R . .
N90 N 0.2389(12) 0.5694(9) 0.8788(2) 0.049(2) Uani 1 1 d . . .
O90 O 0.1941(10) 0.6783(7) 0.8880(2) 0.074(2) Uani 1 1 d . . .
O91 O 0.3701(9) 0.5262(6) 0.89567(18) 0.0535(18) Uani 1 1 d . . .
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'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
N2 Ag1 N3 161.4(2) 2_666 . y
N2 Ag1 N4 71.3(2) 2_666 2_666 y
N3 Ag1 N4 108.6(2) . 2_666 y
N2 Ag1 N1 113.2(2) 2_666 . y
N3 Ag1 N1 71.2(2) . . y
N4 Ag1 N1 167.12(19) 2_666 . y
N2 Ag1 C61 87.3(3) 2_666 . ?
N3 Ag1 C61 77.8(3) . . ?
N4 Ag1 C61 126.2(3) 2_666 . ?
N1 Ag1 C61 66.6(3) . . ?
N2 Ag1 F11 136.32(17) 2_666 . ?
N3 Ag1 F11 61.93(17) . . ?
N4 Ag1 F11 110.37(16) 2_666 . ?
N1 Ag1 F11 57.68(15) . . ?
C61 Ag1 F11 118.5(3) . . ?
N2 N1 C5 120.3(6) . . ?
N2 N1 Ag1 124.7(5) . . ?
C5 N1 Ag1 113.4(5) . . ?
C2 N2 N1 119.3(6) . . ?
C2 N2 Ag1 116.8(5) . 2_666 ?
N1 N2 Ag1 122.0(5) . 2_666 ?
N2 C2 C3 121.8(7) . . ?
N2 C2 C16 117.2(7) . . ?
C3 C2 C16 120.9(7) . . ?
C4 C3 C2 119.1(7) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 116.8(7) . . ?
C3 C4 H4 121.6 . . ?
C5 C4 H4 121.6 . . ?
N1 C5 C4 122.1(6) . . ?
N1 C5 C6 117.4(7) . . ?
C4 C5 C6 120.5(7) . . ?
N3 C6 C5 119.5(7) . . ?
N3 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 N3 C8 118.5(6) . . ?
C6 N3 Ag1 115.9(5) . . ?
C8 N3 Ag1 123.4(5) . . ?
C9 C8 C13 122.5(6) . . ?
C9 C8 N3 116.3(6) . . ?
C13 C8 N3 121.1(6) . . ?
C8 C9 C10 116.9(6) . . ?
C8 C9 H9 121.6 . . ?
C10 C9 H9 121.6 . . ?
C11 C10 C9 123.4(7) . . ?
C11 C10 Cl1 118.3(5) . . ?
C9 C10 Cl1 118.4(5) . . ?
C12 C11 C10 117.4(7) . . ?
C12 C11 H11 121.3 . . ?
C10 C11 H11 121.3 . . ?
C11 C12 C13 122.2(7) . . ?
C11 C12 Cl2 119.4(6) . . ?
C13 C12 Cl2 118.3(6) . . ?
C8 C13 C12 117.5(7) . . ?
C8 C13 H13 121.3 . . ?
C12 C13 H13 121.3 . . ?
N4 C16 C2 119.7(8) . . ?
N4 C16 H16 120.1 . . ?
C2 C16 H16 120.1 . . ?
C16 N4 C18 119.1(7) . . ?
C16 N4 Ag1 114.4(5) . 2_666 ?
C18 N4 Ag1 126.2(5) . 2_666 ?
C19 C18 C23 121.2(6) . . ?
C19 C18 N4 116.9(7) . . ?
C23 C18 N4 121.8(6) . . ?
C20 C19 C18 118.2(7) . . ?
C20 C19 H19 120.9 . . ?
C18 C19 H19 120.9 . . ?
C21 C20 C19 121.9(7) . . ?
C21 C20 Cl3 118.7(5) . . ?
C19 C20 Cl3 119.4(6) . . ?
C22 C21 C20 119.0(7) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C21 C22 C23 121.7(7) . . ?
C21 C22 Cl4 119.2(6) . . ?
C23 C22 Cl4 119.1(6) . . ?
C22 C23 C18 117.9(7) . . ?
C22 C23 H23 121.0 . . ?
C18 C23 H23 121.0 . . ?
N32 Ag2 N33 170.0(2) 2_677 . y
N32 Ag2 N31 112.6(2) 2_677 . y
N33 Ag2 N31 71.7(2) . . y
N32 Ag2 N34 71.2(2) 2_677 2_677 y
N33 Ag2 N34 108.1(2) . 2_677 y
N31 Ag2 N34 159.26(19) . 2_677 y
N32 Ag2 C71 96.4(4) 2_677 . ?
N33 Ag2 C71 74.8(4) . . ?
N31 Ag2 C71 83.9(2) . . ?
N34 Ag2 C71 116.4(2) 2_677 . ?
N32 Ag2 F21 55.68(16) 2_677 . ?
N33 Ag2 F21 114.71(17) . . ?
N31 Ag2 F21 135.80(16) . . ?
N34 Ag2 F21 64.01(16) 2_677 . ?
C71 Ag2 F21 58.8(3) . . ?
N32 N31 C35 120.8(6) . . ?
N32 N31 Ag2 123.9(5) . . ?
C35 N31 Ag2 113.2(4) . . ?
N31 N32 C32 119.8(6) . . ?
N31 N32 Ag2 123.1(5) . 2_677 ?
C32 N32 Ag2 116.2(5) . 2_677 ?
N32 C32 C33 121.9(6) . . ?
N32 C32 C46 117.5(7) . . ?
C33 C32 C46 120.6(7) . . ?
C34 C33 C32 117.9(7) . . ?
C34 C33 H33 121.0 . . ?
C32 C33 H33 121.0 . . ?
C33 C34 C35 117.8(7) . . ?
C33 C34 H34 121.1 . . ?
C35 C34 H34 121.1 . . ?
N31 C35 C34 121.2(6) . . ?
N31 C35 C36 117.9(7) . . ?
C34 C35 C36 120.6(7) . . ?
N33 C36 C35 120.5(7) . . ?
N33 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C36 N33 C38 118.9(6) . . ?
C36 N33 Ag2 116.2(5) . . ?
C38 N33 Ag2 124.5(5) . . ?
C43 C38 C39 120.5(6) . . ?
C43 C38 N33 122.9(6) . . ?
C39 C38 N33 116.6(6) . . ?
C40 C39 C38 118.6(6) . . ?
C40 C39 H39 120.7 . . ?
C38 C39 H39 120.7 . . ?
C41 C40 C39 122.6(7) . . ?
C41 C40 Cl5 118.2(5) . . ?
C39 C40 Cl5 119.2(6) . . ?
C40 C41 C42 116.9(7) . . ?
C40 C41 H41 121.6 . . ?
C42 C41 H41 121.6 . . ?
C43 C42 C41 122.8(7) . . ?
C43 C42 Cl6 118.7(6) . . ?
C41 C42 Cl6 118.6(6) . . ?
C42 C43 C38 118.6(7) . . ?
C42 C43 H43 120.7 . . ?
C38 C43 H43 120.7 . . ?
N34 C46 C32 121.2(7) . . ?
N34 C46 H46 119.4 . . ?
C32 C46 H46 119.4 . . ?
C46 N34 C48 119.4(6) . . ?
C46 N34 Ag2 111.5(5) . 2_677 ?
C48 N34 Ag2 127.2(4) . 2_677 ?
C53 C48 C49 121.8(6) . . ?
C53 C48 N34 123.2(6) . . ?
C49 C48 N34 114.9(6) . . ?
C48 C49 C50 118.0(7) . . ?
C48 C49 H49 121.0 . . ?
C50 C49 H49 121.0 . . ?
C51 C50 C49 121.8(7) . . ?
C51 C50 Cl7 118.5(5) . . ?
C49 C50 Cl7 119.7(6) . . ?
C52 C51 C50 116.7(6) . . ?
C52 C51 H51 121.7 . . ?
C50 C51 H51 121.7 . . ?
C53 C52 C51 123.4(7) . . ?
C53 C52 Cl8 118.8(6) . . ?
C51 C52 Cl8 117.7(6) . . ?
C52 C53 C48 118.2(7) . . ?
C52 C53 H53 120.9 . . ?
C48 C53 H53 120.9 . . ?
F14 B1 F12 111.1(8) . . ?
F14 B1 F11 110.7(9) . . ?
F12 B1 F11 109.5(8) . . ?
F14 B1 F13 107.7(8) . . ?
F12 B1 F13 109.0(8) . . ?
F11 B1 F13 108.7(7) . . ?
B1 F11 Ag1 127.0(5) . . ?
F21 B2 F22 109.5(8) . . ?
F21 B2 F24 110.2(8) . . ?
F22 B2 F24 110.9(8) . . ?
F21 B2 F23 109.0(7) . . ?
F22 B2 F23 108.0(7) . . ?
F24 B2 F23 109.2(8) . . ?
B2 F21 Ag2 123.5(5) . . ?
C61 C60 C62 120.7(11) . 2_766 ?
C61 C60 H60 119.6 . . ?
C62 C60 H60 119.6 2_766 . ?
C62 C61 C60 119.5(11) . . ?
C62 C61 Ag1 114.6(8) . . ?
C60 C61 Ag1 98.9(8) . . ?
C62 C61 H61 120.2 . . ?
C60 C61 H61 120.2 . . ?
Ag1 C61 H61 55.5 . . ?
C61 C62 C60 119.7(10) . 2_766 ?
C61 C62 H62 120.1 . . ?
C60 C62 H62 120.1 2_766 . ?
C71 C70 C72 119.6(11) . 2_777 ?
C71 C70 H70 120.2 . . ?
C72 C70 H70 120.2 2_777 . ?
C72 C71 C70 121.6(11) . . ?
C72 C71 Ag2 108.4(7) . . ?
C70 C71 Ag2 81.9(7) . . ?
C72 C71 H71 119.2 . . ?
C70 C71 H71 119.2 . . ?
Ag2 C71 H71 79.7 . . ?
C71 C72 C70 118.9(11) . 2_777 ?
C71 C72 H72 120.6 . . ?
C70 C72 H72 120.6 2_777 . ?
N80 C80 H80A 109.5 . . ?
N80 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
N80 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
O80 N80 O81 123.5(9) . . ?
O80 N80 C80 117.8(9) . . ?
O81 N80 C80 118.5(9) . . ?
N90 C90 H90A 109.5 . . ?
N90 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
N90 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
O90 N90 O91 122.8(10) . . ?
O90 N90 C90 120.2(10) . . ?
O91 N90 C90 117.0(9) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N2 2.301(6) 2_666 y
Ag1 N3 2.328(6) . y
Ag1 N4 2.391(6) 2_666 y
Ag1 N1 2.399(6) . y
Ag1 C61 3.516(11) . y
Ag1 F11 3.760(5) . y
N1 N2 1.346(7) . ?
N1 C5 1.349(8) . ?
N2 C2 1.338(9) . ?
N2 Ag1 2.301(6) 2_666 ?
C2 C3 1.411(10) . ?
C2 C16 1.480(10) . ?
C3 C4 1.362(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.409(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.478(9) . ?
C6 N3 1.289(9) . ?
C6 H6 0.9500 . ?
N3 C8 1.439(8) . ?
C8 C9 1.385(9) . ?
C8 C13 1.391(9) . ?
C9 C10 1.398(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(9) . ?
C10 Cl1 1.771(7) . ?
C11 C12 1.379(10) . ?
C11 H11 0.9500 . ?
C12 C13 1.408(9) . ?
C12 Cl2 1.740(7) . ?
C13 H13 0.9500 . ?
C16 N4 1.283(9) . ?
C16 H16 0.9500 . ?
N4 C18 1.448(8) . ?
N4 Ag1 2.391(6) 2_666 ?
C18 C19 1.390(9) . ?
C18 C23 1.402(10) . ?
C19 C20 1.389(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.374(10) . ?
C20 Cl3 1.751(7) . ?
C21 C22 1.373(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.396(9) . ?
C22 Cl4 1.754(8) . ?
C23 H23 0.9500 . ?
Ag2 N32 2.313(6) 2_677 y
Ag2 N33 2.342(6) . y
Ag2 N31 2.403(6) . y
Ag2 N34 2.436(6) 2_677 y
Ag2 C71 3.233(11) . y
Ag2 F21 3.757(5) . y
N31 N32 1.326(7) . ?
N31 C35 1.350(9) . ?
N32 C32 1.340(9) . ?
N32 Ag2 2.313(6) 2_677 ?
C32 C33 1.401(10) . ?
C32 C46 1.473(9) . ?
C33 C34 1.372(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.402(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.494(9) . ?
C36 N33 1.280(9) . ?
C36 H36 0.9500 . ?
N33 C38 1.422(8) . ?
C38 C43 1.393(9) . ?
C38 C39 1.402(9) . ?
C39 C40 1.400(9) . ?
C39 H39 0.9500 . ?
C40 C41 1.375(9) . ?
C40 Cl5 1.751(7) . ?
C41 C42 1.408(10) . ?
C41 H41 0.9500 . ?
C42 C43 1.382(9) . ?
C42 Cl6 1.744(7) . ?
C43 H43 0.9500 . ?
C46 N34 1.275(8) . ?
C46 H46 0.9500 . ?
N34 C48 1.435(8) . ?
N34 Ag2 2.436(6) 2_677 ?
C48 C53 1.383(9) . ?
C48 C49 1.383(9) . ?
C49 C50 1.415(9) . ?
C49 H49 0.9500 . ?
C50 C51 1.395(10) . ?
C50 Cl7 1.740(7) . ?
C51 C52 1.390(10) . ?
C51 H51 0.9500 . ?
C52 C53 1.379(9) . ?
C52 Cl8 1.762(7) . ?
C53 H53 0.9500 . ?
B1 F14 1.372(10) . ?
B1 F12 1.383(11) . ?
B1 F11 1.385(10) . ?
B1 F13 1.403(10) . ?
B2 F21 1.383(10) . ?
B2 F22 1.393(11) . ?
B2 F24 1.393(11) . ?
B2 F23 1.405(10) . ?
C60 C61 1.372(13) . ?
C60 C62 1.390(15) 2_766 ?
C60 H60 0.9500 . ?
C61 C62 1.366(15) . ?
C61 H61 0.9500 . ?
C62 C60 1.390(15) 2_766 ?
C62 H62 0.9500 . ?
C70 C71 1.362(14) . ?
C70 C72 1.424(16) 2_777 ?
C70 H70 0.9500 . ?
C71 C72 1.335(16) . ?
C71 H71 0.9500 . ?
C72 C70 1.424(15) 2_777 ?
C72 H72 0.9500 . ?
C80 N80 1.467(10) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
N80 O80 1.230(9) . ?
N80 O81 1.242(9) . ?
C90 N90 1.457(11) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
N90 O90 1.220(9) . ?
N90 O91 1.259(10) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Ag1 N1 N2 1.3(6) 2_666 . . . ?
N3 Ag1 N1 N2 161.9(5) . . . . ?
N4 Ag1 N1 N2 -106.8(9) 2_666 . . . ?
C61 Ag1 N1 N2 77.4(5) . . . . ?
F11 Ag1 N1 N2 -130.0(5) . . . . ?
N2 Ag1 N1 C5 -164.4(4) 2_666 . . . ?
N3 Ag1 N1 C5 -3.8(4) . . . . ?
N4 Ag1 N1 C5 87.6(10) 2_666 . . . ?
C61 Ag1 N1 C5 -88.3(5) . . . . ?
F11 Ag1 N1 C5 64.3(4) . . . . ?
C5 N1 N2 C2 -1.0(9) . . . . ?
Ag1 N1 N2 C2 -165.8(5) . . . . ?
C5 N1 N2 Ag1 163.4(5) . . . 2_666 ?
Ag1 N1 N2 Ag1 -1.4(6) . . . 2_666 ?
N1 N2 C2 C3 -5.6(10) . . . . ?
Ag1 N2 C2 C3 -170.7(5) 2_666 . . . ?
N1 N2 C2 C16 170.4(5) . . . . ?
Ag1 N2 C2 C16 5.2(8) 2_666 . . . ?
N2 C2 C3 C4 5.4(10) . . . . ?
C16 C2 C3 C4 -170.4(6) . . . . ?
C2 C3 C4 C5 1.1(10) . . . . ?
N2 N1 C5 C4 7.8(10) . . . . ?
Ag1 N1 C5 C4 174.2(5) . . . . ?
N2 N1 C5 C6 -170.1(5) . . . . ?
Ag1 N1 C5 C6 -3.7(7) . . . . ?
C3 C4 C5 N1 -7.6(10) . . . . ?
C3 C4 C5 C6 170.2(6) . . . . ?
N1 C5 C6 N3 15.4(9) . . . . ?
C4 C5 C6 N3 -162.5(7) . . . . ?
C5 C6 N3 C8 177.2(5) . . . . ?
C5 C6 N3 Ag1 -18.8(8) . . . . ?
N2 Ag1 N3 C6 119.1(7) 2_666 . . . ?
N4 Ag1 N3 C6 -154.4(5) 2_666 . . . ?
N1 Ag1 N3 C6 12.0(5) . . . . ?
C61 Ag1 N3 C6 81.2(5) . . . . ?
F11 Ag1 N3 C6 -50.7(5) . . . . ?
N2 Ag1 N3 C8 -77.8(8) 2_666 . . . ?
N4 Ag1 N3 C8 8.7(5) 2_666 . . . ?
N1 Ag1 N3 C8 175.1(5) . . . . ?
C61 Ag1 N3 C8 -115.7(5) . . . . ?
F11 Ag1 N3 C8 112.4(5) . . . . ?
C6 N3 C8 C9 -151.5(7) . . . . ?
Ag1 N3 C8 C9 45.8(8) . . . . ?
C6 N3 C8 C13 32.8(10) . . . . ?
Ag1 N3 C8 C13 -129.9(6) . . . . ?
C13 C8 C9 C10 -3.2(10) . . . . ?
N3 C8 C9 C10 -178.9(6) . . . . ?
C8 C9 C10 C11 0.5(11) . . . . ?
C8 C9 C10 Cl1 179.7(5) . . . . ?
C9 C10 C11 C12 1.7(11) . . . . ?
Cl1 C10 C11 C12 -177.5(6) . . . . ?
C10 C11 C12 C13 -1.5(11) . . . . ?
C10 C11 C12 Cl2 178.4(6) . . . . ?
C9 C8 C13 C12 3.4(10) . . . . ?
N3 C8 C13 C12 178.9(6) . . . . ?
C11 C12 C13 C8 -0.9(11) . . . . ?
Cl2 C12 C13 C8 179.1(6) . . . . ?
N2 C2 C16 N4 -9.1(10) . . . . ?
C3 C2 C16 N4 166.9(6) . . . . ?
C2 C16 N4 C18 -179.0(6) . . . . ?
C2 C16 N4 Ag1 7.8(8) . . . 2_666 ?
C16 N4 C18 C19 149.4(7) . . . . ?
Ag1 N4 C18 C19 -38.3(8) 2_666 . . . ?
C16 N4 C18 C23 -33.6(10) . . . . ?
Ag1 N4 C18 C23 138.7(6) 2_666 . . . ?
C23 C18 C19 C20 0.9(10) . . . . ?
N4 C18 C19 C20 177.9(6) . . . . ?
C18 C19 C20 C21 -0.9(11) . . . . ?
C18 C19 C20 Cl3 -179.7(5) . . . . ?
C19 C20 C21 C22 0.8(11) . . . . ?
Cl3 C20 C21 C22 179.6(6) . . . . ?
C20 C21 C22 C23 -0.7(11) . . . . ?
C20 C21 C22 Cl4 179.9(6) . . . . ?
C21 C22 C23 C18 0.7(11) . . . . ?
Cl4 C22 C23 C18 -179.9(6) . . . . ?
C19 C18 C23 C22 -0.8(10) . . . . ?
N4 C18 C23 C22 -177.7(7) . . . . ?
N32 Ag2 N31 N32 -6.1(6) 2_677 . . . ?
N33 Ag2 N31 N32 164.3(5) . . . . ?
N34 Ag2 N31 N32 -102.8(6) 2_677 . . . ?
C71 Ag2 N31 N32 88.3(6) . . . . ?
F21 Ag2 N31 N32 57.3(6) . . . . ?
N32 Ag2 N31 C35 -169.8(5) 2_677 . . . ?
N33 Ag2 N31 C35 0.6(5) . . . . ?
N34 Ag2 N31 C35 93.5(7) 2_677 . . . ?
C71 Ag2 N31 C35 -75.4(6) . . . . ?
F21 Ag2 N31 C35 -106.4(5) . . . . ?
C35 N31 N32 C32 0.3(9) . . . . ?
Ag2 N31 N32 C32 -162.2(5) . . . . ?
C35 N31 N32 Ag2 169.2(5) . . . 2_677 ?
Ag2 N31 N32 Ag2 6.7(7) . . . 2_677 ?
N31 N32 C32 C33 -7.0(10) . . . . ?
Ag2 N32 C32 C33 -176.7(5) 2_677 . . . ?
N31 N32 C32 C46 171.2(5) . . . . ?
Ag2 N32 C32 C46 1.5(8) 2_677 . . . ?
N32 C32 C33 C34 8.4(10) . . . . ?
C46 C32 C33 C34 -169.8(6) . . . . ?
C32 C33 C34 C35 -3.1(10) . . . . ?
N32 N31 C35 C34 4.8(10) . . . . ?
Ag2 N31 C35 C34 169.1(5) . . . . ?
N32 N31 C35 C36 -168.4(5) . . . . ?
Ag2 N31 C35 C36 -4.1(8) . . . . ?
C33 C34 C35 N31 -3.2(10) . . . . ?
C33 C34 C35 C36 169.8(6) . . . . ?
N31 C35 C36 N33 7.8(10) . . . . ?
C34 C35 C36 N33 -165.4(7) . . . . ?
C35 C36 N33 C38 179.6(6) . . . . ?
C35 C36 N33 Ag2 -7.1(8) . . . . ?
N32 Ag2 N33 C36 120.9(12) 2_677 . . . ?
N31 Ag2 N33 C36 3.5(5) . . . . ?
N34 Ag2 N33 C36 -154.7(5) 2_677 . . . ?
C71 Ag2 N33 C36 92.0(5) . . . . ?
F21 Ag2 N33 C36 136.2(5) . . . . ?
N32 Ag2 N33 C38 -66.3(14) 2_677 . . . ?
N31 Ag2 N33 C38 176.4(5) . . . . ?
N34 Ag2 N33 C38 18.2(5) 2_677 . . . ?
C71 Ag2 N33 C38 -95.1(5) . . . . ?
F21 Ag2 N33 C38 -50.9(5) . . . . ?
C36 N33 C38 C43 29.8(10) . . . . ?
Ag2 N33 C38 C43 -142.9(6) . . . . ?
C36 N33 C38 C39 -151.9(7) . . . . ?
Ag2 N33 C38 C39 35.4(8) . . . . ?
C43 C38 C39 C40 -0.7(10) . . . . ?
N33 C38 C39 C40 -179.0(6) . . . . ?
C38 C39 C40 C41 -1.0(10) . . . . ?
C38 C39 C40 Cl5 179.6(6) . . . . ?
C39 C40 C41 C42 1.7(10) . . . . ?
Cl5 C40 C41 C42 -179.0(6) . . . . ?
C40 C41 C42 C43 -0.7(11) . . . . ?
C40 C41 C42 Cl6 178.9(5) . . . . ?
C41 C42 C43 C38 -1.0(11) . . . . ?
Cl6 C42 C43 C38 179.4(5) . . . . ?
C39 C38 C43 C42 1.7(10) . . . . ?
N33 C38 C43 C42 179.9(7) . . . . ?
N32 C32 C46 N34 -14.1(9) . . . . ?
C33 C32 C46 N34 164.1(7) . . . . ?
C32 C46 N34 C48 -176.7(6) . . . . ?
C32 C46 N34 Ag2 17.8(7) . . . 2_677 ?
C46 N34 C48 C53 -29.3(10) . . . . ?
Ag2 N34 C48 C53 133.8(6) 2_677 . . . ?
C46 N34 C48 C49 153.7(6) . . . . ?
Ag2 N34 C48 C49 -43.2(8) 2_677 . . . ?
C53 C48 C49 C50 2.2(10) . . . . ?
N34 C48 C49 C50 179.2(6) . . . . ?
C48 C49 C50 C51 0.2(10) . . . . ?
C48 C49 C50 Cl7 -177.6(5) . . . . ?
C49 C50 C51 C52 -0.1(10) . . . . ?
Cl7 C50 C51 C52 177.7(6) . . . . ?
C50 C51 C52 C53 -2.4(11) . . . . ?
C50 C51 C52 Cl8 -179.6(6) . . . . ?
C51 C52 C53 C48 4.7(11) . . . . ?
Cl8 C52 C53 C48 -178.1(6) . . . . ?
C49 C48 C53 C52 -4.6(11) . . . . ?
N34 C48 C53 C52 178.7(6) . . . . ?
F14 B1 F11 Ag1 84.8(9) . . . . ?
F12 B1 F11 Ag1 -38.2(10) . . . . ?
F13 B1 F11 Ag1 -157.1(5) . . . . ?
N2 Ag1 F11 B1 111.7(7) 2_666 . . . ?
N3 Ag1 F11 B1 -73.0(7) . . . . ?
N4 Ag1 F11 B1 27.8(7) 2_666 . . . ?
N1 Ag1 F11 B1 -157.6(8) . . . . ?
C61 Ag1 F11 B1 -128.9(7) . . . . ?
F22 B2 F21 Ag2 81.7(8) . . . . ?
F24 B2 F21 Ag2 -40.5(9) . . . . ?
F23 B2 F21 Ag2 -160.3(5) . . . . ?
N32 Ag2 F21 B2 -152.6(7) 2_677 . . . ?
N33 Ag2 F21 B2 30.6(7) . . . . ?
N31 Ag2 F21 B2 119.4(7) . . . . ?
N34 Ag2 F21 B2 -68.3(6) 2_677 . . . ?
C71 Ag2 F21 B2 82.6(7) . . . . ?
C62 C60 C61 C62 1.4(15) 2_766 . . . ?
C62 C60 C61 Ag1 126.3(7) 2_766 . . . ?
N2 Ag1 C61 C62 150.6(9) 2_666 . . . ?
N3 Ag1 C61 C62 -40.7(9) . . . . ?
N4 Ag1 C61 C62 -144.9(8) 2_666 . . . ?
N1 Ag1 C61 C62 33.9(8) . . . . ?
F11 Ag1 C61 C62 7.7(10) . . . . ?
N2 Ag1 C61 C60 22.3(8) 2_666 . . . ?
N3 Ag1 C61 C60 -169.0(9) . . . . ?
N4 Ag1 C61 C60 86.7(8) 2_666 . . . ?
N1 Ag1 C61 C60 -94.4(8) . . . . ?
F11 Ag1 C61 C60 -120.6(8) . . . . ?
C60 C61 C62 C60 -1.4(14) . . . 2_766 ?
Ag1 C61 C62 C60 -118.4(9) . . . 2_766 ?
C72 C70 C71 C72 -0.5(17) 2_777 . . . ?
C72 C70 C71 Ag2 106.1(8) 2_777 . . . ?
N32 Ag2 C71 C72 158.7(11) 2_677 . . . ?
N33 Ag2 C71 C72 -26.1(11) . . . . ?
N31 Ag2 C71 C72 46.6(11) . . . . ?
N34 Ag2 C71 C72 -129.1(10) 2_677 . . . ?
F21 Ag2 C71 C72 -158.3(12) . . . . ?
N32 Ag2 C71 C70 38.1(8) 2_677 . . . ?
N33 Ag2 C71 C70 -146.8(9) . . . . ?
N31 Ag2 C71 C70 -74.1(8) . . . . ?
N34 Ag2 C71 C70 110.3(8) 2_677 . . . ?
F21 Ag2 C71 C70 81.1(9) . . . . ?
C70 C71 C72 C70 0.5(16) . . . 2_777 ?
Ag2 C71 C72 C70 -91.1(10) . . . 2_777 ?
