#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:15:32 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179806 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/02/7010265.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_7010265
loop_
_publ_author_name
'Tulloch, Arran A. D.'
'Danopoulos, Andreas A.'
'Winston, Scott'
'Kleinhenz, Sven'
'Eastham, Graham'
_publ_section_title
;
 N-Functionalised heterocyclic carbene complexes of silver
;
_journal_issue                   24
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4499
_journal_paper_doi               10.1039/b007504n
_journal_year                    2000
_chemical_formula_moiety         'C42 H50 Ag2 Br2 N6'
_chemical_formula_sum            'C42 H50 Ag2 Br2 N6'
_chemical_formula_weight         1014.44
_chemical_name_common            00skl020
_chemical_name_systematic
;
3-(2,6-di-isopropylphenyl)-1-(2-picolyl)-imidazol-2-ylidene 
silver bromide 
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P -2bc 2a'
_symmetry_space_group_name_H-M   'P 21 n b'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.77370(10)
_cell_length_b                   16.55300(10)
_cell_length_c                   20.1344(2)
_cell_measurement_reflns_used    30414
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.373
_cell_measurement_theta_min      0.998
_cell_volume                     4257.28(6)
_computing_cell_refinement       'Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'Denzo a. Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean '9.091 pixels/mm'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf Nonius KappaCCD area detector'
_diffrn_measurement_method       'π and θ scans to fill Ewald sphere'
_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  0.0660
_diffrn_reflns_av_sigmaI/netI    0.0544
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            37682
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        n/a
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_number         n/a
_exptl_absorpt_coefficient_mu    2.833
_exptl_absorpt_correction_T_max  0.8713
_exptl_absorpt_correction_T_min  0.7096
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SORTAV - multi-scan from symmetry-related measurements (R.H. Blessing, 1995-1997
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.949
_refine_diff_density_rms         0.142
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.016(8)
_refine_ls_extinction_coef       0.00080(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         8211
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0386
_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)+(0.0580P)²+1.2641P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0998
_reflns_number_gt                7205
_reflns_number_total             8211
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b007504n.txt
_cod_data_source_block           7c
_cod_database_code               7010265
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y, -z'
'x+1/2, -y+1/2, z+1/2'
'x, 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 0.56404(3) 0.48834(2) 0.259989(17) 0.02309(11) Uani 1 1 d . . .
Ag2 Ag 0.09619(4) 0.62307(2) 0.20967(2) 0.03468(13) Uani 1 1 d . . .
Br1 Br 0.00591(5) 0.64870(3) 0.31728(3) 0.04151(17) Uani 1 1 d . . .
Br2 Br 0.13602(6) 0.64932(4) 0.08957(3) 0.05024(19) Uani 1 1 d . . .
N5 N 0.5843(3) 0.4664(2) 0.10623(19) 0.0207(9) Uani 1 1 d . . .
N6 N 0.5243(3) 0.4858(2) 0.4109(2) 0.0229(9) Uani 1 1 d . . .
N7 N 0.6836(3) 0.5177(2) 0.3922(2) 0.0205(9) Uani 1 1 d . . .
N8 N 0.4333(3) 0.5082(2) 0.1328(2) 0.0257(10) Uani 1 1 d . . .
N9 N 0.1773(4) 0.4879(2) 0.2134(2) 0.0267(10) Uani 1 1 d . . .
N10 N 0.8955(3) 0.4318(3) 0.4092(2) 0.0315(11) Uani 1 1 d . . .
C11 C 0.5701(5) 0.4977(3) 0.4726(2) 0.0261(11) Uani 1 1 d . . .
H11A H 0.5371 0.4931 0.5148 0.031 Uiso 1 1 calc R . .
C12 C 0.7657(4) 0.5109(3) 0.1054(3) 0.0244(12) Uani 1 1 d . . .
C13 C 0.4161(4) 0.4634(3) 0.4001(3) 0.0242(11) Uani 1 1 d . . .
C14 C 0.2109(5) 0.3276(4) 0.1836(3) 0.0457(16) Uani 1 1 d . . .
H14A H 0.2226 0.2723 0.1733 0.055 Uiso 1 1 calc R . .
C15 C 0.6955(4) 0.4467(3) 0.1092(2) 0.0222(11) Uani 1 1 d . . .
C16 C 0.3420(4) 0.5319(3) 0.1716(3) 0.0305(12) Uani 1 1 d . . .
H16A H 0.3048 0.5757 0.1478 0.037 Uiso 1 1 calc R . .
H16B H 0.3660 0.5539 0.2147 0.037 Uiso 1 1 calc R . .
C17 C 0.7314(5) 0.5978(3) 0.1031(3) 0.0331(13) Uani 1 1 d . . .
H17A H 0.6540 0.5980 0.0957 0.040 Uiso 1 1 calc R . .
C18 C 0.7837(4) 0.5308(3) 0.3602(3) 0.0266(12) Uani 1 1 d . . .
H18A H 0.8249 0.5704 0.3861 0.032 Uiso 1 1 calc R . .
H18B H 0.7722 0.5534 0.3152 0.032 Uiso 1 1 calc R . .
C19 C 0.2668(4) 0.4646(3) 0.1845(3) 0.0254(11) Uani 1 1 d . . .
C20 C 0.5279(4) 0.4866(3) 0.1598(2) 0.0216(11) Uani 1 1 d . . .
C21 C 0.5301(4) 0.4748(3) 0.0479(3) 0.0293(12) Uani 1 1 d . . .
H21A H 0.5552 0.4636 0.0045 0.035 Uiso 1 1 calc R . .
C22 C 0.4349(4) 0.5020(3) 0.0643(3) 0.0314(13) Uani 1 1 d . . .
H22A H 0.3793 0.5145 0.0347 0.038 Uiso 1 1 calc R . .
C23 C 0.3433(4) 0.5248(3) 0.3923(3) 0.0247(11) Uani 1 1 d . . .
C24 C 0.2852(5) 0.3845(3) 0.1686(3) 0.0399(15) Uani 1 1 d . . .
H24A H 0.3487 0.3692 0.1475 0.048 Uiso 1 1 calc R . .
C25 C 0.6641(6) 0.2301(4) 0.0700(3) 0.0551(18) Uani 1 1 d . . .
H25A H 0.6590 0.2530 0.0253 0.083 Uiso 1 1 calc R . .
H25B H 0.6101 0.1887 0.0758 0.083 Uiso 1 1 calc R . .
H25C H 0.7334 0.2057 0.0761 0.083 Uiso 1 1 calc R . .
C26 C 0.9052(4) 0.4128(4) 0.1087(3) 0.0358(13) Uani 1 1 d . . .
H26A H 0.9779 0.4007 0.1075 0.043 Uiso 1 1 calc R . .
C27 C 0.7259(4) 0.3659(3) 0.1137(3) 0.0254(11) Uani 1 1 d . . .
C28 C 0.3913(4) 0.3814(3) 0.3976(3) 0.0301(12) Uani 1 1 d . . .
C29 C 0.6483(5) 0.2967(3) 0.1212(3) 0.0321(12) Uani 1 1 d . . .
H29A H 0.5763 0.3192 0.1150 0.039 Uiso 1 1 calc R . .
C30 C 0.1060(4) 0.4322(3) 0.2275(3) 0.0318(12) Uani 1 1 d . . .
H30A H 0.0429 0.4492 0.2481 0.038 Uiso 1 1 calc R . .
C31 C 0.6709(4) 0.5170(3) 0.4608(3) 0.0263(12) Uani 1 1 d . . .
H31A H 0.7232 0.5281 0.4931 0.032 Uiso 1 1 calc R . .
C32 C 0.1184(5) 0.3515(3) 0.2139(3) 0.0374(14) Uani 1 1 d . . .
H32A H 0.0656 0.3134 0.2249 0.045 Uiso 1 1 calc R . .
C33 C 0.8435(4) 0.4530(3) 0.3548(2) 0.0224(11) Uani 1 1 d . . .
C34 C 0.8330(4) 0.3502(3) 0.1133(3) 0.0314(13) Uani 1 1 d . . .
H34A H 0.8570 0.2960 0.1162 0.038 Uiso 1 1 calc R . .
C35 C 0.2868(5) 0.3616(3) 0.3856(3) 0.0357(14) Uani 1 1 d . . .
H35A H 0.2663 0.3064 0.3844 0.043 Uiso 1 1 calc R . .
C36 C 0.4725(5) 0.3147(3) 0.4069(3) 0.0425(15) Uani 1 1 d . . .
H36A H 0.5435 0.3402 0.4072 0.051 Uiso 1 1 calc R . .
C37 C 0.8734(5) 0.4912(3) 0.1058(3) 0.0341(13) Uani 1 1 d . . .
H37A H 0.9241 0.5331 0.1041 0.041 Uiso 1 1 calc R . .
C38 C 0.2130(5) 0.4211(4) 0.3754(3) 0.0370(14) Uani 1 1 d . . .
H38A H 0.1426 0.4064 0.3662 0.044 Uiso 1 1 calc R . .
C39 C 0.3716(5) 0.6129(3) 0.3974(3) 0.0333(13) Uani 1 1 d . . .
H39A H 0.4408 0.6163 0.4205 0.040 Uiso 1 1 calc R . .
C40 C 0.2397(5) 0.5010(3) 0.3782(3) 0.0326(13) Uani 1 1 d . . .
H40A H 0.1877 0.5410 0.3706 0.039 Uiso 1 1 calc R . .
C41 C 0.2925(5) 0.6614(4) 0.4389(3) 0.0425(15) Uani 1 1 d . . .
H41A H 0.2847 0.6361 0.4827 0.064 Uiso 1 1 calc R . .
H41B H 0.2247 0.6620 0.4162 0.064 Uiso 1 1 calc R . .
H41C H 0.3178 0.7169 0.4444 0.064 Uiso 1 1 calc R . .
C42 C 0.7515(6) 0.6393(4) 0.1700(3) 0.0457(16) Uani 1 1 d . . .
H42A H 0.7175 0.6086 0.2055 0.069 Uiso 1 1 calc R . .
H42B H 0.7229 0.6942 0.1688 0.069 Uiso 1 1 calc R . .
H42C H 0.8271 0.6418 0.1782 0.069 Uiso 1 1 calc R . .
C43 C 0.7810(6) 0.6455(4) 0.0459(3) 0.0507(17) Uani 1 1 d . . .
H43A H 0.7662 0.6182 0.0037 0.076 Uiso 1 1 calc R . .
H43B H 0.8569 0.6487 0.0525 0.076 Uiso 1 1 calc R . .
H43C H 0.7516 0.7002 0.0449 0.076 Uiso 1 1 calc R . .
C44 C 0.3845(5) 0.6523(3) 0.3295(3) 0.0398(15) Uani 1 1 d . . .
H44A H 0.4351 0.6213 0.3032 0.060 Uiso 1 1 calc R . .
H44B H 0.4099 0.7077 0.3350 0.060 Uiso 1 1 calc R . .
H44C H 0.3169 0.6530 0.3065 0.060 Uiso 1 1 calc R . .
C45 C 0.4564(7) 0.2722(5) 0.4727(4) 0.084(3) Uani 1 1 d . . .
H45A H 0.5094 0.2299 0.4779 0.126 Uiso 1 1 calc R . .
H45B H 0.3865 0.2479 0.4737 0.126 Uiso 1 1 calc R . .
H45C H 0.4629 0.3113 0.5090 0.126 Uiso 1 1 calc R . .
C46 C 0.9400(4) 0.3078(3) 0.3550(3) 0.0358(14) Uani 1 1 d . . .
H46A H 0.9753 0.2573 0.3568 0.043 Uiso 1 1 calc R . .
C47 C 0.5940(4) 0.4977(3) 0.3609(3) 0.0219(11) Uani 1 1 d . . .
C48 C 0.9426(5) 0.3588(3) 0.4079(3) 0.0350(14) Uani 1 1 d . . .
H48A H 0.9797 0.3420 0.4464 0.042 Uiso 1 1 calc R . .
C49 C 0.4685(8) 0.2546(5) 0.3500(5) 0.078(3) Uani 1 1 d . . .
H49A H 0.5216 0.2127 0.3570 0.117 Uiso 1 1 calc R . .
H49B H 0.4823 0.2826 0.3081 0.117 Uiso 1 1 calc R . .
H49C H 0.3990 0.2296 0.3483 0.117 Uiso 1 1 calc R . .
C50 C 0.8862(5) 0.3300(4) 0.2991(3) 0.0381(14) Uani 1 1 d . . .
H50A H 0.8832 0.2952 0.2616 0.046 Uiso 1 1 calc R . .
C51 C 0.6547(7) 0.2618(5) 0.1907(4) 0.061(2) Uani 1 1 d . . .
H51A H 0.6440 0.3050 0.2233 0.092 Uiso 1 1 calc R . .
H51B H 0.7237 0.2374 0.1974 0.092 Uiso 1 1 calc R . .
H51C H 0.6004 0.2205 0.1962 0.092 Uiso 1 1 calc R . .
C52 C 0.8356(4) 0.4052(3) 0.2984(3) 0.0308(12) Uani 1 1 d . . .
H52A H 0.7972 0.4228 0.2607 0.037 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 0.0033 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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
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
C20 Ag1 C47 175.90(19) . . ?
N9 Ag2 Br1 108.82(11) . . ?
N9 Ag2 Br2 95.80(11) . . ?
Br1 Ag2 Br2 154.52(3) . . ?
C20 N5 C21 113.2(4) . . ?
C20 N5 C15 123.1(4) . . ?
C21 N5 C15 123.4(4) . . ?
C47 N6 C11 111.5(4) . . ?
C47 N6 C13 123.5(4) . . ?
C11 N6 C13 125.0(4) . . ?
C47 N7 C31 111.3(4) . . ?
C47 N7 C18 125.3(4) . . ?
C31 N7 C18 123.1(4) . . ?
C20 N8 C22 111.2(5) . . ?
C20 N8 C16 124.2(5) . . ?
C22 N8 C16 124.5(5) . . ?
C30 N9 C19 118.6(4) . . ?
C30 N9 Ag2 110.4(3) . . ?
C19 N9 Ag2 127.3(3) . . ?
C33 N10 C48 116.3(5) . . ?
C31 C11 N6 106.2(4) . . ?
C31 C11 H11A 126.9 . . ?
N6 C11 H11A 126.9 . . ?
C15 C12 C37 116.8(5) . . ?
C15 C12 C17 122.9(5) . . ?
C37 C12 C17 120.3(5) . . ?
C23 C13 C28 123.9(5) . . ?
C23 C13 N6 117.9(4) . . ?
C28 C13 N6 118.2(5) . . ?
C24 C14 C32 119.3(5) . . ?
C24 C14 H14A 120.3 . . ?
C32 C14 H14A 120.3 . . ?
C12 C15 C27 123.8(5) . . ?
C12 C15 N5 117.0(4) . . ?
C27 C15 N5 119.2(4) . . ?
N8 C16 C19 114.0(4) . . ?
N8 C16 H16A 108.7 . . ?
C19 C16 H16A 108.7 . . ?
N8 C16 H16B 108.7 . . ?
C19 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C12 C17 C42 110.7(5) . . ?
C12 C17 C43 113.3(5) . . ?
C42 C17 C43 111.0(5) . . ?
C12 C17 H17A 107.2 . . ?
C42 C17 H17A 107.2 . . ?
C43 C17 H17A 107.2 . . ?
N7 C18 C33 110.6(4) . . ?
N7 C18 H18A 109.5 . . ?
C33 C18 H18A 109.5 . . ?
N7 C18 H18B 109.5 . . ?
C33 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
N9 C19 C24 121.4(5) . . ?
N9 C19 C16 114.2(4) . . ?
C24 C19 C16 124.4(5) . . ?
N5 C20 N8 102.7(4) . . ?
N5 C20 Ag1 132.0(4) . . ?
N8 C20 Ag1 125.4(4) . . ?
C22 C21 N5 106.4(5) . . ?
C22 C21 H21A 126.8 . . ?
N5 C21 H21A 126.8 . . ?
C21 C22 N8 106.5(5) . . ?
C21 C22 H22A 126.7 . . ?
N8 C22 H22A 126.7 . . ?
C13 C23 C40 116.5(5) . . ?
C13 C23 C39 122.8(5) . . ?
C40 C23 C39 120.7(5) . . ?
C14 C24 C19 119.3(6) . . ?
C14 C24 H24A 120.3 . . ?
C19 C24 H24A 120.3 . . ?
C29 C25 H25A 109.5 . . ?
C29 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C29 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C37 C26 C34 121.0(5) . . ?
C37 C26 H26A 119.5 . . ?
C34 C26 H26A 119.5 . . ?
C34 C27 C15 116.9(5) . . ?
C34 C27 C29 119.9(5) . . ?
C15 C27 C29 123.2(5) . . ?
C13 C28 C35 116.9(5) . . ?
C13 C28 C36 123.0(5) . . ?
C35 C28 C36 120.1(5) . . ?
C51 C29 C27 110.0(5) . . ?
C51 C29 C25 110.0(5) . . ?
C27 C29 C25 113.1(5) . . ?
C51 C29 H29A 107.8 . . ?
C27 C29 H29A 107.8 . . ?
C25 C29 H29A 107.8 . . ?
N9 C30 C32 123.7(5) . . ?
N9 C30 H30A 118.2 . . ?
C32 C30 H30A 118.2 . . ?
C11 C31 N7 106.8(5) . . ?
C11 C31 H31A 126.6 . . ?
N7 C31 H31A 126.6 . . ?
C30 C32 C14 117.6(6) . . ?
C30 C32 H32A 121.2 . . ?
C14 C32 H32A 121.2 . . ?
N10 C33 C52 124.2(5) . . ?
N10 C33 C18 115.0(4) . . ?
C52 C33 C18 120.6(5) . . ?
C26 C34 C27 120.8(5) . . ?
C26 C34 H34A 119.6 . . ?
C27 C34 H34A 119.6 . . ?
C38 C35 C28 120.8(5) . . ?
C38 C35 H35A 119.6 . . ?
C28 C35 H35A 119.6 . . ?
C45 C36 C49 110.5(6) . . ?
C45 C36 C28 110.6(5) . . ?
C49 C36 C28 111.0(6) . . ?
C45 C36 H36A 108.2 . . ?
C49 C36 H36A 108.2 . . ?
C28 C36 H36A 108.2 . . ?
C26 C37 C12 120.7(5) . . ?
C26 C37 H37A 119.6 . . ?
C12 C37 H37A 119.6 . . ?
C40 C38 C35 121.0(6) . . ?
C40 C38 H38A 119.5 . . ?
C35 C38 H38A 119.5 . . ?
C23 C39 C44 112.2(5) . . ?
C23 C39 C41 112.6(5) . . ?
C44 C39 C41 109.6(5) . . ?
C23 C39 H39A 107.4 . . ?
C44 C39 H39A 107.4 . . ?
C41 C39 H39A 107.4 . . ?
C38 C40 C23 120.8(5) . . ?
C38 C40 H40A 119.6 . . ?
C23 C40 H40A 119.6 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C17 C42 H42A 109.5 . . ?
C17 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C17 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C17 C43 H43A 109.5 . . ?
C17 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C17 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C36 C45 H45A 109.5 . . ?
C36 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C36 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C48 C46 C50 119.3(5) . . ?
C48 C46 H46A 120.3 . . ?
C50 C46 H46A 120.3 . . ?
N7 C47 N6 104.3(4) . . ?
N7 C47 Ag1 129.3(4) . . ?
N6 C47 Ag1 126.4(4) . . ?
N10 C48 C46 124.0(5) . . ?
N10 C48 H48A 118.0 . . ?
C46 C48 H48A 118.0 . . ?
C36 C49 H49A 109.5 . . ?
C36 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C36 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C46 C50 C52 118.5(5) . . ?
C46 C50 H50A 120.7 . . ?
C52 C50 H50A 120.7 . . ?
C29 C51 H51A 109.5 . . ?
C29 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C29 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C33 C52 C50 117.6(5) . . ?
C33 C52 H52A 121.2 . . ?
C50 C52 H52A 121.2 . . ?
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 C20 2.069(5) . ?
Ag1 C47 2.074(5) . ?
Ag2 N9 2.467(4) . ?
Ag2 Br1 2.4909(7) . ?
Ag2 Br2 2.5090(8) . ?
N5 C20 1.339(6) . ?
N5 C21 1.370(7) . ?
N5 C15 1.459(6) . ?
N6 C47 1.358(7) . ?
N6 C11 1.388(7) . ?
N6 C13 1.447(7) . ?
N7 C47 1.348(7) . ?
N7 C31 1.390(7) . ?
N7 C18 1.449(7) . ?
N8 C20 1.373(7) . ?
N8 C22 1.383(8) . ?
N8 C16 1.457(7) . ?
N9 C30 1.326(7) . ?
N9 C19 1.340(7) . ?
N10 C33 1.326(7) . ?
N10 C48 1.350(7) . ?
C11 C31 1.348(8) . ?
C11 H11A 0.9500 . ?
C12 C15 1.392(7) . ?
C12 C37 1.415(8) . ?
C12 C17 1.505(7) . ?
C13 C23 1.387(7) . ?
C13 C28 1.395(8) . ?
C14 C24 1.372(9) . ?
C14 C32 1.387(9) . ?
C14 H14A 0.9500 . ?
C15 C27 1.395(7) . ?
C16 C19 1.493(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C42 1.533(8) . ?
C17 C43 1.534(8) . ?
C17 H17A 1.0000 . ?
C18 C33 1.502(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C24 1.383(8) . ?
C21 C22 1.338(8) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C23 C40 1.410(8) . ?
C23 C39 1.506(7) . ?
C24 H24A 0.9500 . ?
C25 C29 1.522(8) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C37 1.360(8) . ?
C26 C34 1.392(8) . ?
C26 H26A 0.9500 . ?
C27 C34 1.393(8) . ?
C27 C29 1.522(7) . ?
C28 C35 1.395(9) . ?
C28 C36 1.526(8) . ?
C29 C51 1.516(9) . ?
C29 H29A 1.0000 . ?
C30 C32 1.374(8) . ?
C30 H30A 0.9500 . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 C52 1.388(7) . ?
C34 H34A 0.9500 . ?
C35 C38 1.379(9) . ?
C35 H35A 0.9500 . ?
C36 C45 1.514(9) . ?
C36 C49 1.518(10) . ?
C36 H36A 1.0000 . ?
C37 H37A 0.9500 . ?
C38 C40 1.367(8) . ?
C38 H38A 0.9500 . ?
C39 C44 1.524(8) . ?
C39 C41 1.537(8) . ?
C39 H39A 1.0000 . ?
C40 H40A 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C48 1.360(8) . ?
C46 C50 1.369(9) . ?
C46 H46A 0.9500 . ?
C48 H48A 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C52 1.403(8) . ?
C50 H50A 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9500 . ?
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
Br1 Ag2 N9 C30 55.9(4) . . . . ?
Br2 Ag2 N9 C30 -117.5(4) . . . . ?
Br1 Ag2 N9 C19 -146.4(4) . . . . ?
Br2 Ag2 N9 C19 40.3(4) . . . . ?
C47 N6 C11 C31 -0.3(6) . . . . ?
C13 N6 C11 C31 179.5(4) . . . . ?
C47 N6 C13 C23 -89.3(6) . . . . ?
C11 N6 C13 C23 90.9(6) . . . . ?
C47 N6 C13 C28 90.1(6) . . . . ?
C11 N6 C13 C28 -89.7(6) . . . . ?
C37 C12 C15 C27 0.4(8) . . . . ?
C17 C12 C15 C27 -177.7(5) . . . . ?
C37 C12 C15 N5 -177.7(5) . . . . ?
C17 C12 C15 N5 4.2(7) . . . . ?
C20 N5 C15 C12 -86.3(6) . . . . ?
C21 N5 C15 C12 86.2(6) . . . . ?
C20 N5 C15 C27 95.5(6) . . . . ?
C21 N5 C15 C27 -92.0(6) . . . . ?
C20 N8 C16 C19 -95.6(6) . . . . ?
C22 N8 C16 C19 82.1(7) . . . . ?
C15 C12 C17 C42 105.5(6) . . . . ?
C37 C12 C17 C42 -72.5(7) . . . . ?
C15 C12 C17 C43 -129.0(6) . . . . ?
C37 C12 C17 C43 52.9(7) . . . . ?
C47 N7 C18 C33 -88.8(6) . . . . ?
C31 N7 C18 C33 84.9(6) . . . . ?
C30 N9 C19 C24 0.8(8) . . . . ?
Ag2 N9 C19 C24 -155.4(4) . . . . ?
C30 N9 C19 C16 -179.3(5) . . . . ?
Ag2 N9 C19 C16 24.5(7) . . . . ?
N8 C16 C19 N9 -172.7(5) . . . . ?
N8 C16 C19 C24 7.2(8) . . . . ?
C21 N5 C20 N8 0.4(5) . . . . ?
C15 N5 C20 N8 173.6(4) . . . . ?
C21 N5 C20 Ag1 -179.3(4) . . . . ?
C15 N5 C20 Ag1 -6.1(7) . . . . ?
C22 N8 C20 N5 -0.9(5) . . . . ?
C16 N8 C20 N5 177.0(4) . . . . ?
C22 N8 C20 Ag1 178.7(3) . . . . ?
C16 N8 C20 Ag1 -3.3(7) . . . . ?
C47 Ag1 C20 N5 141(3) . . . . ?
C47 Ag1 C20 N8 -38(3) . . . . ?
C20 N5 C21 C22 0.3(6) . . . . ?
C15 N5 C21 C22 -172.9(4) . . . . ?
N5 C21 C22 N8 -0.9(6) . . . . ?
C20 N8 C22 C21 1.1(6) . . . . ?
C16 N8 C22 C21 -176.8(4) . . . . ?
C28 C13 C23 C40 -2.7(8) . . . . ?
N6 C13 C23 C40 176.6(5) . . . . ?
C28 C13 C23 C39 178.1(5) . . . . ?
N6 C13 C23 C39 -2.6(8) . . . . ?
C32 C14 C24 C19 0.5(10) . . . . ?
N9 C19 C24 C14 -0.9(9) . . . . ?
C16 C19 C24 C14 179.1(6) . . . . ?
C12 C15 C27 C34 -1.0(8) . . . . ?
N5 C15 C27 C34 177.1(5) . . . . ?
C12 C15 C27 C29 177.0(5) . . . . ?
N5 C15 C27 C29 -4.9(7) . . . . ?
C23 C13 C28 C35 0.8(8) . . . . ?
N6 C13 C28 C35 -178.5(5) . . . . ?
C23 C13 C28 C36 -179.5(5) . . . . ?
N6 C13 C28 C36 1.2(8) . . . . ?
C34 C27 C29 C51 69.2(7) . . . . ?
C15 C27 C29 C51 -108.7(6) . . . . ?
C34 C27 C29 C25 -54.3(7) . . . . ?
C15 C27 C29 C25 127.8(6) . . . . ?
C19 N9 C30 C32 -0.2(8) . . . . ?
Ag2 N9 C30 C32 159.8(5) . . . . ?
N6 C11 C31 N7 0.9(5) . . . . ?
C47 N7 C31 C11 -1.3(5) . . . . ?
C18 N7 C31 C11 -175.8(4) . . . . ?
N9 C30 C32 C14 -0.2(9) . . . . ?
C24 C14 C32 C30 0.0(10) . . . . ?
C48 N10 C33 C52 -0.1(7) . . . . ?
C48 N10 C33 C18 174.4(5) . . . . ?
N7 C18 C33 N10 -82.2(5) . . . . ?
N7 C18 C33 C52 92.5(6) . . . . ?
C37 C26 C34 C27 1.4(9) . . . . ?
C15 C27 C34 C26 0.1(8) . . . . ?
C29 C27 C34 C26 -178.0(5) . . . . ?
C13 C28 C35 C38 1.4(9) . . . . ?
C36 C28 C35 C38 -178.3(5) . . . . ?
C13 C28 C36 C45 109.3(7) . . . . ?
C35 C28 C36 C45 -71.0(8) . . . . ?
C13 C28 C36 C49 -127.7(6) . . . . ?
C35 C28 C36 C49 52.1(8) . . . . ?
C34 C26 C37 C12 -2.0(9) . . . . ?
C15 C12 C37 C26 1.1(8) . . . . ?
C17 C12 C37 C26 179.2(5) . . . . ?
C28 C35 C38 C40 -1.5(9) . . . . ?
C13 C23 C39 C44 100.2(6) . . . . ?
C40 C23 C39 C44 -78.9(7) . . . . ?
C13 C23 C39 C41 -135.5(6) . . . . ?
C40 C23 C39 C41 45.4(7) . . . . ?
C35 C38 C40 C23 -0.6(9) . . . . ?
C13 C23 C40 C38 2.6(8) . . . . ?
C39 C23 C40 C38 -178.2(5) . . . . ?
C31 N7 C47 N6 1.1(5) . . . . ?
C18 N7 C47 N6 175.5(4) . . . . ?
C31 N7 C47 Ag1 180.0(3) . . . . ?
C18 N7 C47 Ag1 -5.6(7) . . . . ?
C11 N6 C47 N7 -0.5(5) . . . . ?
C13 N6 C47 N7 179.7(4) . . . . ?
C11 N6 C47 Ag1 -179.4(3) . . . . ?
C13 N6 C47 Ag1 0.8(6) . . . . ?
C20 Ag1 C47 N7 -108(3) . . . . ?
C20 Ag1 C47 N6 71(3) . . . . ?
C33 N10 C48 C46 0.6(8) . . . . ?
C50 C46 C48 N10 -0.7(9) . . . . ?
C48 C46 C50 C52 0.2(8) . . . . ?
N10 C33 C52 C50 -0.3(8) . . . . ?
C18 C33 C52 C50 -174.5(5) . . . . ?
C46 C50 C52 C33 0.2(8) . . . . ?
