#------------------------------------------------------------------------------
#$Date: 2019-10-24 07:12:52 +0300 (Thu, 24 Oct 2019) $
#$Revision: 219488 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/31/2243145.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2243145
loop_
_publ_author_name
'Tacke, Matthias'
'Marhöfer, Daniel'
'Althani, Hessah'
'Müller-Bunz, Helge'
_publ_section_title
;
 Unexpected reactions of NHC*---CuI and ---AgI bromides with potassium
 thio- or selenocyanate
;
_journal_coeditor_code           WM5519
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1657
_journal_page_last               1663
_journal_paper_doi               10.1107/S2056989019013719
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Ag2 Br2 (C29 H24 N2 Se1)4], 6C H2 Cl2'
_chemical_formula_moiety         'C116 H96 Ag2 Br2 N8 Se4, 6(C H2 Cl2)'
_chemical_formula_sum            'C122 H108 Ag2 Br2 Cl12 N8 Se4'
_chemical_formula_weight         2802.96
_chemical_name_systematic
;Bis(μ-1,3-dibenzyl-4,5-diphenyl-2-selenoimidazole-κ²Se:Se)bis[bromido(1,3-dibenzyl-4,5-diphenyl-2-selenoimidazole-κSe)silver(I)]
dichloromethane hexasolvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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-2014
_cell_angle_alpha                106.4172(7)
_cell_angle_beta                 112.2820(8)
_cell_angle_gamma                96.2211(6)
_cell_formula_units_Z            1
_cell_length_a                   13.62650(10)
_cell_length_b                   14.74220(10)
_cell_length_c                   16.9397(2)
_cell_measurement_reflns_used    42526
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.3460
_cell_measurement_theta_min      2.9650
_cell_volume                     2930.05(5)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.3196
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            119415
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.420
_diffrn_reflns_theta_min         2.777
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.584
_exptl_absorpt_correction_T_max  0.664
_exptl_absorpt_correction_T_min  0.517
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_description       prism
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.258
_exptl_crystal_size_min          0.198
_refine_diff_density_max         1.050
_refine_diff_density_min         -1.485
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     654
_refine_ls_number_reflns         12002
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0468P)²+5.4618P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0959
_reflns_number_gt                10726
_reflns_number_total             12002
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            wm5519sup1.cif
_cod_data_source_block           2
_cod_original_cell_volume        2930.04(5)
_cod_database_code               2243145
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2.014
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.2991(3) 0.2585(2) 0.5958(2) 0.0303(6) Uani d 1 . .
H H1 0.3686 0.2453 0.6224 0.036 Uiso calc 1 . .
C C2 0.2264(3) 0.2008(3) 0.5078(2) 0.0390(8) Uani d 1 . .
H H2 0.2460 0.1483 0.4743 0.047 Uiso calc 1 . .
C C3 0.1255(3) 0.2194(3) 0.4687(3) 0.0476(9) Uani d 1 . .
H H3 0.0752 0.1796 0.4083 0.057 Uiso calc 1 . .
C C4 0.0978(3) 0.2950(3) 0.5167(3) 0.0530(10) Uani d 1 . .
H H4 0.0283 0.3078 0.4894 0.064 Uiso calc 1 . .
C C5 0.1709(3) 0.3540(3) 0.6060(3) 0.0422(8) Uani d 1 . .
H H5 0.1509 0.4065 0.6390 0.051 Uiso calc 1 . .
C C6 0.2721(2) 0.3356(2) 0.6459(2) 0.0281(6) Uani d 1 . .
C C7 0.3529(2) 0.3973(2) 0.7424(2) 0.0277(6) Uani d 1 . .
H H7A 0.3201 0.4477 0.7680 0.033 Uiso calc 1 . .
H H7B 0.3677 0.3555 0.7801 0.033 Uiso calc 1 . .
N N1 0.45650(19) 0.44492(16) 0.74753(15) 0.0228(5) Uani d 1 . .
C C8 0.5529(2) 0.42207(19) 0.78510(18) 0.0227(5) Uani d 1 . .
Se Se1 0.57786(3) 0.32825(2) 0.83916(2) 0.02863(8) Uani d 1 . .
C C9 0.4711(2) 0.52088(19) 0.71564(18) 0.0232(5) Uani d 1 . .
C C10 0.3796(2) 0.5572(2) 0.66477(19) 0.0246(6) Uani d 1 . .
C C11 0.3552(3) 0.5471(2) 0.5752(2) 0.0351(7) Uani d 1 . .
H H11 0.3998 0.5197 0.5481 0.042 Uiso calc 1 . .
C C12 0.2666(3) 0.5764(3) 0.5246(2) 0.0444(9) Uani d 1 . .
H H12 0.2507 0.5691 0.4632 0.053 Uiso calc 1 . .
C C13 0.2019(3) 0.6158(3) 0.5630(3) 0.0462(9) Uani d 1 . .
H H13 0.1414 0.6362 0.5283 0.055 Uiso calc 1 . .
C C14 0.2241(4) 0.6259(3) 0.6511(3) 0.0519(10) Uani d 1 . .
H H14 0.1781 0.6521 0.6771 0.062 Uiso calc 1 . .
C C15 0.3137(3) 0.5981(3) 0.7029(2) 0.0412(8) Uani d 1 . .
H H15 0.3300 0.6070 0.7647 0.049 Uiso calc 1 . .
C C16 0.5788(2) 0.54519(19) 0.73583(18) 0.0227(5) Uani d 1 . .
C C17 0.6406(2) 0.6262(2) 0.72556(19) 0.0252(6) Uani d 1 . .
C C18 0.6984(3) 0.6095(2) 0.6728(2) 0.0329(7) Uani d 1 . .
H H18 0.6978 0.5446 0.6418 0.039 Uiso calc 1 . .
C C19 0.7568(3) 0.6868(3) 0.6651(3) 0.0418(8) Uani d 1 . .
H H19 0.7959 0.6749 0.6288 0.050 Uiso calc 1 . .
C C20 0.7583(3) 0.7811(3) 0.7102(3) 0.0441(8) Uani d 1 . .
H H20 0.7991 0.8341 0.7055 0.053 Uiso calc 1 . .
C C21 0.7003(3) 0.7986(2) 0.7623(3) 0.0436(8) Uani d 1 . .
H H21 0.7011 0.8638 0.7929 0.052 Uiso calc 1 . .
C C22 0.6411(3) 0.7217(2) 0.7702(2) 0.0331(7) Uani d 1 . .
H H22 0.6011 0.7340 0.8058 0.040 Uiso calc 1 . .
N N2 0.62857(19) 0.48262(16) 0.77814(15) 0.0220(5) Uani d 1 . .
C C23 0.7469(2) 0.4912(2) 0.82079(19) 0.0267(6) Uani d 1 . .
H H23A 0.7644 0.4699 0.8739 0.032 Uiso calc 1 . .
H H23B 0.7852 0.5608 0.8439 0.032 Uiso calc 1 . .
C C24 0.7915(2) 0.4329(2) 0.75860(19) 0.0273(6) Uani d 1 . .
C C25 0.7432(3) 0.3347(2) 0.7062(2) 0.0311(6) Uani d 1 . .
H H25 0.6773 0.3042 0.7050 0.037 Uiso calc 1 . .
C C26 0.7911(3) 0.2812(3) 0.6557(2) 0.0387(7) Uani d 1 . .
H H26 0.7580 0.2142 0.6206 0.046 Uiso calc 1 . .
C C27 0.8863(3) 0.3247(3) 0.6561(2) 0.0393(8) Uani d 1 . .
H H27 0.9187 0.2875 0.6216 0.047 Uiso calc 1 . .
C C28 0.9342(3) 0.4220(3) 0.7065(2) 0.0413(8) Uani d 1 . .
H H28 0.9996 0.4524 0.7069 0.050 Uiso calc 1 . .
C C29 0.8862(3) 0.4759(3) 0.7571(2) 0.0351(7) Uani d 1 . .
H H29 0.9190 0.5432 0.7912 0.042 Uiso calc 1 . .
C C30 0.5585(3) 0.1771(3) 1.0909(2) 0.0491(9) Uani d 1 . .
H H30 0.6202 0.2240 1.1018 0.059 Uiso calc 1 . .
C C31 0.5587(4) 0.1424(4) 1.1588(3) 0.0648(13) Uani d 1 . .
H H31 0.6199 0.1666 1.2167 0.078 Uiso calc 1 . .
C C32 0.4709(4) 0.0730(3) 1.1427(3) 0.0563(12) Uani d 1 . .
H H32 0.4721 0.0474 1.1885 0.068 Uiso calc 1 . .
C C33 0.3819(4) 0.0412(3) 1.0607(3) 0.0651(13) Uani d 1 . .
H H33 0.3199 -0.0052 1.0498 0.078 Uiso calc 1 . .
C C34 0.3818(4) 0.0765(3) 0.9930(3) 0.0558(11) Uani d 1 . .
H H34 0.3197 0.0531 0.9356 0.067 Uiso calc 1 . .
C C35 0.4684(3) 0.1437(2) 1.00705(19) 0.0283(6) Uani d 1 . .
C C36 0.4722(2) 0.1824(2) 0.93410(18) 0.0236(5) Uani d 1 . .
H H36A 0.5324 0.2419 0.9626 0.028 Uiso calc 1 . .
H H36B 0.4878 0.1331 0.8900 0.028 Uiso calc 1 . .
N N3 0.36874(18) 0.20544(16) 0.88532(14) 0.0195(4) Uani d 1 . .
C C37 0.3351(2) 0.28258(19) 0.92241(17) 0.0208(5) Uani d 1 . .
Se Se2 0.41926(2) 0.38665(2) 1.03116(2) 0.02432(7) Uani d 1 . .
C C38 0.2820(2) 0.14190(19) 0.80476(17) 0.0208(5) Uani d 1 . .
C C39 0.2888(2) 0.0524(2) 0.74254(18) 0.0222(5) Uani d 1 . .
C C40 0.3653(2) 0.0541(2) 0.7071(2) 0.0280(6) Uani d 1 . .
H H40 0.4178 0.1129 0.7258 0.034 Uiso calc 1 . .
C C41 0.3649(3) -0.0308(2) 0.6440(2) 0.0344(7) Uani d 1 . .
H H41 0.4175 -0.0297 0.6199 0.041 Uiso calc 1 . .
C C42 0.2887(3) -0.1161(2) 0.6165(2) 0.0348(7) Uani d 1 . .
H H42 0.2887 -0.1736 0.5733 0.042 Uiso calc 1 . .
C C43 0.2124(3) -0.1183(2) 0.6515(2) 0.0315(7) Uani d 1 . .
H H43 0.1601 -0.1773 0.6325 0.038 Uiso calc 1 . .
C C44 0.2119(2) -0.0345(2) 0.71439(19) 0.0261(6) Uani d 1 . .
H H44 0.1592 -0.0362 0.7383 0.031 Uiso calc 1 . .
C C45 0.1938(2) 0.18073(19) 0.79410(18) 0.0217(5) Uani d 1 . .
C C46 0.0815(2) 0.14143(19) 0.72006(18) 0.0224(5) Uani d 1 . .
C C47 0.0640(2) 0.1324(2) 0.63145(19) 0.0273(6) Uani d 1 . .
H H47 0.1229 0.1550 0.6194 0.033 Uiso calc 1 . .
C C48 -0.0397(3) 0.0901(2) 0.5609(2) 0.0336(7) Uani d 1 . .
H H48 -0.0521 0.0847 0.5004 0.040 Uiso calc 1 . .
C C49 -0.1246(3) 0.0560(2) 0.5781(2) 0.0359(7) Uani d 1 . .
H H49 -0.1954 0.0268 0.5294 0.043 Uiso calc 1 . .
C C50 -0.1075(3) 0.0638(2) 0.6657(2) 0.0358(7) Uani d 1 . .
H H50 -0.1664 0.0395 0.6769 0.043 Uiso calc 1 . .
C C51 -0.0047(2) 0.1073(2) 0.7372(2) 0.0301(6) Uani d 1 . .
H H51 0.0068 0.1136 0.7976 0.036 Uiso calc 1 . .
N N4 0.22814(18) 0.26809(16) 0.86718(15) 0.0210(4) Uani d 1 . .
C C52 0.1591(2) 0.3352(2) 0.87987(19) 0.0236(5) Uani d 1 . .
H H52A 0.1031 0.3288 0.8193 0.028 Uiso calc 1 . .
H H52B 0.2048 0.4028 0.9088 0.028 Uiso calc 1 . .
C C53 0.1023(2) 0.3184(2) 0.93731(19) 0.0262(6) Uani d 1 . .
C C54 0.1310(3) 0.2618(2) 0.9917(2) 0.0325(7) Uani d 1 . .
H H54 0.1874 0.2290 0.9922 0.039 Uiso calc 1 . .
C C55 0.0770(3) 0.2531(3) 1.0453(2) 0.0434(8) Uani d 1 . .
H H55 0.0962 0.2139 1.0820 0.052 Uiso calc 1 . .
C C56 -0.0046(3) 0.3012(3) 1.0454(3) 0.0464(9) Uani d 1 . .
H H56 -0.0407 0.2956 1.0827 0.056 Uiso calc 1 . .
C C57 -0.0336(3) 0.3573(3) 0.9915(3) 0.0463(9) Uani d 1 . .
H H57 -0.0898 0.3903 0.9914 0.056 Uiso calc 1 . .
C C58 0.0191(3) 0.3656(3) 0.9375(2) 0.0375(7) Uani d 1 . .
H H58 -0.0017 0.4040 0.9001 0.045 Uiso calc 1 . .
Ag Ag 0.59867(2) 0.44437(2) 1.00177(2) 0.03306(7) Uani d 1 . .
Br Br 0.77487(3) 0.41077(3) 1.11754(2) 0.04318(9) Uani d 1 . .
C C59 0.4858(4) 0.7506(4) 0.5306(3) 0.0671(13) Uani d 1 . .
H H59A 0.5389 0.7634 0.5941 0.081 Uiso calc 1 . .
H H59B 0.4115 0.7398 0.5281 0.081 Uiso calc 1 . .
Cl Cl1 0.49731(8) 0.64544(7) 0.45851(6) 0.0459(2) Uani d 1 . .
Cl Cl2 0.50991(12) 0.85328(9) 0.50091(11) 0.0817(4) Uani d 1 . .
C C60 0.7655(4) 0.1514(3) 0.8195(3) 0.0628(12) Uani d 1 . .
H H60A 0.7439 0.1961 0.8623 0.075 Uiso calc 0.898(4) A 1
H H60B 0.8157 0.1914 0.8058 0.075 Uiso calc 0.898(4) A 1
H H60C 0.7912 0.2167 0.8192 0.075 Uiso calc 0.102(4) A 2
H H60D 0.8253 0.1173 0.8271 0.075 Uiso calc 0.102(4) A 2
Cl Cl3 0.64844(9) 0.08367(10) 0.71812(10) 0.0764(4) Uani d 1 . .
Cl Cl4A 0.83340(11) 0.07387(9) 0.87093(9) 0.0670(5) Uani d 0.898(4) A 1
Cl Cl4B 0.7203(18) 0.1617(16) 0.9129(15) 0.120(7) Uiso d 0.102(4) A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
C2 C1 C6 . . 120.9(3)
C2 C1 H1 . . 119.5
C6 C1 H1 . . 119.5
C3 C2 C1 . . 119.9(3)
C3 C2 H2 . . 120.0
C1 C2 H2 . . 120.0
C4 C3 C2 . . 119.9(3)
C4 C3 H3 . . 120.0
C2 C3 H3 . . 120.0
C3 C4 C5 . . 120.7(3)
C3 C4 H4 . . 119.7
C5 C4 H4 . . 119.7
C6 C5 C4 . . 119.8(4)
C6 C5 H5 . . 120.1
C4 C5 H5 . . 120.1
C5 C6 C1 . . 118.7(3)
C5 C6 C7 . . 121.4(3)
C1 C6 C7 . . 119.8(3)
N1 C7 C6 . . 112.7(2)
N1 C7 H7A . . 109.1
C6 C7 H7A . . 109.1
N1 C7 H7B . . 109.1
C6 C7 H7B . . 109.1
H7A C7 H7B . . 107.8
C8 N1 C9 . . 109.8(2)
C8 N1 C7 . . 124.5(2)
C9 N1 C7 . . 125.7(2)
N2 C8 N1 . . 106.8(2)
N2 C8 Se1 . . 126.4(2)
N1 C8 Se1 . . 126.8(2)
C8 Se1 Ag . . 94.72(8)
C16 C9 N1 . . 106.7(2)
C16 C9 C10 . . 130.3(3)
N1 C9 C10 . . 122.8(3)
C11 C10 C15 . . 118.5(3)
C11 C10 C9 . . 119.6(3)
C15 C10 C9 . . 121.9(3)
C10 C11 C12 . . 120.7(3)
C10 C11 H11 . . 119.6
C12 C11 H11 . . 119.6
C13 C12 C11 . . 120.1(3)
C13 C12 H12 . . 120.0
C11 C12 H12 . . 120.0
C14 C13 C12 . . 120.2(3)
C14 C13 H13 . . 119.9
C12 C13 H13 . . 119.9
C13 C14 C15 . . 120.2(3)
C13 C14 H14 . . 119.9
C15 C14 H14 . . 119.9
C10 C15 C14 . . 120.3(3)
C10 C15 H15 . . 119.8
C14 C15 H15 . . 119.8
C9 C16 N2 . . 107.2(2)
C9 C16 C17 . . 129.5(3)
N2 C16 C17 . . 123.1(2)
C18 C17 C22 . . 119.4(3)
C18 C17 C16 . . 121.6(3)
C22 C17 C16 . . 119.0(3)
C19 C18 C17 . . 120.5(3)
C19 C18 H18 . . 119.8
C17 C18 H18 . . 119.8
C20 C19 C18 . . 120.0(3)
C20 C19 H19 . . 120.0
C18 C19 H19 . . 120.0
C19 C20 C21 . . 120.1(3)
C19 C20 H20 . . 120.0
C21 C20 H20 . . 120.0
C20 C21 C22 . . 120.4(3)
C20 C21 H21 . . 119.8
C22 C21 H21 . . 119.8
C21 C22 C17 . . 119.6(3)
C21 C22 H22 . . 120.2
C17 C22 H22 . . 120.2
C8 N2 C16 . . 109.5(2)
C8 N2 C23 . . 124.8(2)
C16 N2 C23 . . 125.1(2)
N2 C23 C24 . . 115.0(2)
N2 C23 H23A . . 108.5
C24 C23 H23A . . 108.5
N2 C23 H23B . . 108.5
C24 C23 H23B . . 108.5
H23A C23 H23B . . 107.5
C29 C24 C25 . . 118.5(3)
C29 C24 C23 . . 119.8(3)
C25 C24 C23 . . 121.6(3)
C26 C25 C24 . . 120.2(3)
C26 C25 H25 . . 119.9
C24 C25 H25 . . 119.9
C27 C26 C25 . . 120.7(3)
C27 C26 H26 . . 119.7
C25 C26 H26 . . 119.7
C28 C27 C26 . . 119.8(3)
C28 C27 H27 . . 120.1
C26 C27 H27 . . 120.1
C27 C28 C29 . . 119.7(3)
C27 C28 H28 . . 120.2
C29 C28 H28 . . 120.2
C24 C29 C28 . . 121.2(3)
C24 C29 H29 . . 119.4
C28 C29 H29 . . 119.4
C31 C30 C35 . . 120.1(4)
C31 C30 H30 . . 119.9
C35 C30 H30 . . 119.9
C32 C31 C30 . . 120.2(4)
C32 C31 H31 . . 119.9
C30 C31 H31 . . 119.9
C33 C32 C31 . . 119.5(4)
C33 C32 H32 . . 120.2
C31 C32 H32 . . 120.2
C32 C33 C34 . . 120.0(4)
C32 C33 H33 . . 120.0
C34 C33 H33 . . 120.0
C35 C34 C33 . . 121.2(4)
C35 C34 H34 . . 119.4
C33 C34 H34 . . 119.4
C34 C35 C30 . . 118.8(3)
C34 C35 C36 . . 122.7(3)
C30 C35 C36 . . 118.4(3)
N3 C36 C35 . . 112.0(2)
N3 C36 H36A . . 109.2
C35 C36 H36A . . 109.2
N3 C36 H36B . . 109.2
C35 C36 H36B . . 109.2
H36A C36 H36B . . 107.9
C37 N3 C38 . . 109.6(2)
C37 N3 C36 . . 123.6(2)
C38 N3 C36 . . 125.3(2)
N3 C37 N4 . . 106.8(2)
N3 C37 Se2 . . 126.4(2)
N4 C37 Se2 . . 126.8(2)
C37 Se2 Ag . 2_667 108.43(8)
C37 Se2 Ag . . 100.72(8)
Ag Se2 Ag 2_667 . 73.649(11)
C45 C38 N3 . . 106.9(2)
C45 C38 C39 . . 127.7(2)
N3 C38 C39 . . 125.4(2)
C40 C39 C44 . . 119.5(3)
C40 C39 C38 . . 121.4(3)
C44 C39 C38 . . 118.9(3)
C39 C40 C41 . . 119.9(3)
C39 C40 H40 . . 120.1
C41 C40 H40 . . 120.1
C42 C41 C40 . . 120.3(3)
C42 C41 H41 . . 119.9
C40 C41 H41 . . 119.9
C41 C42 C43 . . 120.2(3)
C41 C42 H42 . . 119.9
C43 C42 H42 . . 119.9
C42 C43 C44 . . 120.2(3)
C42 C43 H43 . . 119.9
C44 C43 H43 . . 119.9
C43 C44 C39 . . 120.0(3)
C43 C44 H44 . . 120.0
C39 C44 H44 . . 120.0
C38 C45 N4 . . 106.9(2)
C38 C45 C46 . . 128.4(2)
N4 C45 C46 . . 124.7(2)
C51 C46 C47 . . 119.9(3)
C51 C46 C45 . . 120.6(3)
C47 C46 C45 . . 119.3(3)
C48 C47 C46 . . 119.7(3)
C48 C47 H47 . . 120.2
C46 C47 H47 . . 120.2
C49 C48 C47 . . 120.2(3)
C49 C48 H48 . . 119.9
C47 C48 H48 . . 119.9
C48 C49 C50 . . 120.4(3)
C48 C49 H49 . . 119.8
C50 C49 H49 . . 119.8
C49 C50 C51 . . 120.2(3)
C49 C50 H50 . . 119.9
C51 C50 H50 . . 119.9
C50 C51 C46 . . 119.6(3)
C50 C51 H51 . . 120.2
C46 C51 H51 . . 120.2
C37 N4 C45 . . 109.7(2)
C37 N4 C52 . . 125.6(2)
C45 N4 C52 . . 124.7(2)
N4 C52 C53 . . 114.1(2)
N4 C52 H52A . . 108.7
C53 C52 H52A . . 108.7
N4 C52 H52B . . 108.7
C53 C52 H52B . . 108.7
H52A C52 H52B . . 107.6
C54 C53 C58 . . 118.9(3)
C54 C53 C52 . . 123.7(3)
C58 C53 C52 . . 117.3(3)
C53 C54 C55 . . 119.9(3)
C53 C54 H54 . . 120.0
C55 C54 H54 . . 120.0
C56 C55 C54 . . 120.4(3)
C56 C55 H55 . . 119.8
C54 C55 H55 . . 119.8
C57 C56 C55 . . 120.0(3)
C57 C56 H56 . . 120.0
C55 C56 H56 . . 120.0
C56 C57 C58 . . 120.0(3)
C56 C57 H57 . . 120.0
C58 C57 H57 . . 120.0
C57 C58 C53 . . 120.8(3)
C57 C58 H58 . . 119.6
C53 C58 H58 . . 119.6
Br Ag Se1 . . 102.274(13)
Br Ag Se2 . 2_667 126.883(14)
Se1 Ag Se2 . 2_667 100.026(11)
Br Ag Se2 . . 109.628(12)
Se1 Ag Se2 . . 110.623(12)
Se2 Ag Se2 2_667 . 106.352(11)
Cl1 C59 Cl2 . . 112.3(3)
Cl1 C59 H59A . . 109.1
Cl2 C59 H59A . . 109.1
Cl1 C59 H59B . . 109.1
Cl2 C59 H59B . . 109.1
H59A C59 H59B . . 107.9
Cl3 C60 Cl4A . . 110.9(2)
Cl3 C60 Cl4B . . 104.9(7)
Cl3 C60 H60A . . 109.5
Cl4A C60 H60A . . 109.5
Cl3 C60 H60B . . 109.5
Cl4A C60 H60B . . 109.5
H60A C60 H60B . . 108.0
Cl3 C60 H60C . . 110.8
Cl4B C60 H60C . . 110.8
Cl3 C60 H60D . . 110.8
Cl4B C60 H60D . . 110.8
H60C C60 H60D . . 108.8
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 C2 . 1.381(5)
C1 C6 . 1.390(4)
C1 H1 . 0.9500
C2 C3 . 1.379(5)
C2 H2 . 0.9500
C3 C4 . 1.362(6)
C3 H3 . 0.9500
C4 C5 . 1.400(6)
C4 H4 . 0.9500
C5 C6 . 1.383(5)
C5 H5 . 0.9500
C6 C7 . 1.512(4)
C7 N1 . 1.466(4)
C7 H7A . 0.9900
C7 H7B . 0.9900
N1 C8 . 1.352(4)
N1 C9 . 1.400(3)
C8 N2 . 1.351(4)
C8 Se1 . 1.857(3)
Se1 Ag . 2.6899(4)
C9 C16 . 1.354(4)
C9 C10 . 1.475(4)
C10 C11 . 1.384(4)
C10 C15 . 1.386(4)
C11 C12 . 1.384(4)
C11 H11 . 0.9500
C12 C13 . 1.368(5)
C12 H12 . 0.9500
C13 C14 . 1.365(6)
C13 H13 . 0.9500
C14 C15 . 1.389(5)
C14 H14 . 0.9500
C15 H15 . 0.9500
C16 N2 . 1.402(3)
C16 C17 . 1.476(4)
C17 C18 . 1.389(4)
C17 C22 . 1.396(4)
C18 C19 . 1.384(5)
C18 H18 . 0.9500
C19 C20 . 1.377(5)
C19 H19 . 0.9500
C20 C21 . 1.384(5)
C20 H20 . 0.9500
C21 C22 . 1.387(5)
C21 H21 . 0.9500
C22 H22 . 0.9500
N2 C23 . 1.469(4)
C23 C24 . 1.518(4)
C23 H23A . 0.9900
C23 H23B . 0.9900
C24 C29 . 1.387(4)
C24 C25 . 1.393(4)
C25 C26 . 1.391(5)
C25 H25 . 0.9500
C26 C27 . 1.381(5)
C26 H26 . 0.9500
C27 C28 . 1.377(5)
C27 H27 . 0.9500
C28 C29 . 1.395(5)
C28 H28 . 0.9500
C29 H29 . 0.9500
C30 C31 . 1.384(6)
C30 C35 . 1.385(5)
C30 H30 . 0.9500
C31 C32 . 1.372(7)
C31 H31 . 0.9500
C32 C33 . 1.360(7)
C32 H32 . 0.9500
C33 C34 . 1.387(5)
C33 H33 . 0.9500
C34 C35 . 1.352(5)
C34 H34 . 0.9500
C35 C36 . 1.515(4)
C36 N3 . 1.471(3)
C36 H36A . 0.9900
C36 H36B . 0.9900
N3 C37 . 1.351(3)
N3 C38 . 1.397(3)
C37 N4 . 1.353(3)
C37 Se2 . 1.866(3)
Se2 Ag 2_667 2.7187(4)
Se2 Ag . 2.7677(4)
C38 C45 . 1.359(4)
C38 C39 . 1.475(4)
C39 C40 . 1.386(4)
C39 C44 . 1.397(4)
C40 C41 . 1.395(4)
C40 H40 . 0.9500
C41 C42 . 1.377(5)
C41 H41 . 0.9500
C42 C43 . 1.380(5)
C42 H42 . 0.9500
C43 C44 . 1.387(4)
C43 H43 . 0.9500
C44 H44 . 0.9500
C45 N4 . 1.392(3)
C45 C46 . 1.481(4)
C46 C51 . 1.389(4)
C46 C47 . 1.392(4)
C47 C48 . 1.387(4)
C47 H47 . 0.9500
C48 C49 . 1.374(5)
C48 H48 . 0.9500
C49 C50 . 1.380(5)
C49 H49 . 0.9500
C50 C51 . 1.386(4)
C50 H50 . 0.9500
C51 H51 . 0.9500
N4 C52 . 1.465(3)
C52 C53 . 1.507(4)
C52 H52A . 0.9900
C52 H52B . 0.9900
C53 C54 . 1.389(4)
C53 C58 . 1.395(4)
C54 C55 . 1.392(5)
C54 H54 . 0.9500
C55 C56 . 1.383(6)
C55 H55 . 0.9500
C56 C57 . 1.378(6)
C56 H56 . 0.9500
C57 C58 . 1.381(5)
C57 H57 . 0.9500
C58 H58 . 0.9500
Ag Br . 2.6631(4)
Ag Se2 2_667 2.7186(4)
C59 Cl1 . 1.746(4)
C59 Cl2 . 1.761(6)
C59 H59A . 0.9900
C59 H59B . 0.9900
C60 Cl3 . 1.760(5)
C60 Cl4A . 1.762(5)
C60 Cl4B . 1.88(2)
C60 H60A . 0.9900
C60 H60B . 0.9900
C60 H60C . 0.9900
C60 H60D . 0.9900
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_site_symmetry_4
_geom_torsion
C6 C1 C2 C3 . 0.0(5)
C1 C2 C3 C4 . 0.3(5)
C2 C3 C4 C5 . -0.3(6)
C3 C4 C5 C6 . 0.1(6)
C4 C5 C6 C1 . 0.2(5)
C4 C5 C6 C7 . -179.6(3)
C2 C1 C6 C5 . -0.2(5)
C2 C1 C6 C7 . 179.6(3)
C5 C6 C7 N1 . -120.5(3)
C1 C6 C7 N1 . 59.7(4)
C6 C7 N1 C8 . -111.0(3)
C6 C7 N1 C9 . 69.7(3)
C9 N1 C8 N2 . 0.4(3)
C7 N1 C8 N2 . -179.0(2)
C9 N1 C8 Se1 . 178.68(19)
C7 N1 C8 Se1 . -0.7(4)
N2 C8 Se1 Ag . 94.9(2)
N1 C8 Se1 Ag . -83.1(2)
C8 N1 C9 C16 . -1.0(3)
C7 N1 C9 C16 . 178.4(2)
C8 N1 C9 C10 . 175.2(2)
C7 N1 C9 C10 . -5.5(4)
C16 C9 C10 C11 . 59.5(4)
N1 C9 C10 C11 . -115.8(3)
C16 C9 C10 C15 . -123.2(4)
N1 C9 C10 C15 . 61.6(4)
C15 C10 C11 C12 . -0.5(5)
C9 C10 C11 C12 . 176.9(3)
C10 C11 C12 C13 . 0.0(6)
C11 C12 C13 C14 . -0.3(6)
C12 C13 C14 C15 . 1.2(7)
C11 C10 C15 C14 . 1.4(5)
C9 C10 C15 C14 . -176.0(3)
C13 C14 C15 C10 . -1.8(6)
N1 C9 C16 N2 . 1.2(3)
C10 C9 C16 N2 . -174.6(3)
N1 C9 C16 C17 . -173.6(3)
C10 C9 C16 C17 . 10.6(5)
C9 C16 C17 C18 . -121.8(3)
N2 C16 C17 C18 . 64.1(4)
C9 C16 C17 C22 . 58.3(4)
N2 C16 C17 C22 . -115.7(3)
C22 C17 C18 C19 . 0.6(5)
C16 C17 C18 C19 . -179.3(3)
C17 C18 C19 C20 . 0.2(5)
C18 C19 C20 C21 . -0.8(6)
C19 C20 C21 C22 . 0.5(6)
C20 C21 C22 C17 . 0.3(5)
C18 C17 C22 C21 . -0.9(5)
C16 C17 C22 C21 . 179.0(3)
N1 C8 N2 C16 . 0.4(3)
Se1 C8 N2 C16 . -177.93(19)
N1 C8 N2 C23 . 171.8(2)
Se1 C8 N2 C23 . -6.5(4)
C9 C16 N2 C8 . -1.0(3)
C17 C16 N2 C8 . 174.2(2)
C9 C16 N2 C23 . -172.4(2)
C17 C16 N2 C23 . 2.8(4)
C8 N2 C23 C24 . 97.6(3)
C16 N2 C23 C24 . -92.3(3)
N2 C23 C24 C29 . 134.4(3)
N2 C23 C24 C25 . -49.4(4)
C29 C24 C25 C26 . 1.5(4)
C23 C24 C25 C26 . -174.7(3)
C24 C25 C26 C27 . -0.6(5)
C25 C26 C27 C28 . -0.3(5)
C26 C27 C28 C29 . 0.2(5)
C25 C24 C29 C28 . -1.7(5)
C23 C24 C29 C28 . 174.7(3)
C27 C28 C29 C24 . 0.8(5)
C35 C30 C31 C32 . 1.5(7)
C30 C31 C32 C33 . -2.3(7)
C31 C32 C33 C34 . 2.0(7)
C32 C33 C34 C35 . -1.0(8)
C33 C34 C35 C30 . 0.1(6)
C33 C34 C35 C36 . 178.7(4)
C31 C30 C35 C34 . -0.4(6)
C31 C30 C35 C36 . -179.0(4)
C34 C35 C36 N3 . 44.2(4)
C30 C35 C36 N3 . -137.3(3)
C35 C36 N3 C37 . 72.1(3)
C35 C36 N3 C38 . -92.7(3)
C38 N3 C37 N4 . 0.8(3)
C36 N3 C37 N4 . -166.1(2)
C38 N3 C37 Se2 . 178.82(19)
C36 N3 C37 Se2 . 11.9(4)
N3 C37 Se2 Ag 2_667 128.8(2)
N4 C37 Se2 Ag 2_667 -53.6(2)
N3 C37 Se2 Ag . 52.6(2)
N4 C37 Se2 Ag . -129.7(2)
C37 N3 C38 C45 . -1.2(3)
C36 N3 C38 C45 . 165.5(2)
C37 N3 C38 C39 . 176.5(3)
C36 N3 C38 C39 . -16.9(4)
C45 C38 C39 C40 . 123.0(3)
N3 C38 C39 C40 . -54.1(4)
C45 C38 C39 C44 . -52.8(4)
N3 C38 C39 C44 . 130.1(3)
C44 C39 C40 C41 . -0.1(4)
C38 C39 C40 C41 . -176.0(3)
C39 C40 C41 C42 . 0.2(5)
C40 C41 C42 C43 . -0.3(5)
C41 C42 C43 C44 . 0.2(5)
C42 C43 C44 C39 . -0.1(4)
C40 C39 C44 C43 . 0.1(4)
C38 C39 C44 C43 . 176.0(2)
N3 C38 C45 N4 . 1.0(3)
C39 C38 C45 N4 . -176.5(3)
N3 C38 C45 C46 . -179.5(3)
C39 C38 C45 C46 . 2.9(5)
C38 C45 C46 C51 . 111.2(3)
N4 C45 C46 C51 . -69.5(4)
C38 C45 C46 C47 . -64.2(4)
N4 C45 C46 C47 . 115.2(3)
C51 C46 C47 C48 . 0.7(4)
C45 C46 C47 C48 . 176.1(3)
C46 C47 C48 C49 . -1.0(4)
C47 C48 C49 C50 . 0.3(5)
C48 C49 C50 C51 . 0.7(5)
C49 C50 C51 C46 . -1.0(5)
C47 C46 C51 C50 . 0.3(4)
C45 C46 C51 C50 . -175.0(3)
N3 C37 N4 C45 . -0.1(3)
Se2 C37 N4 C45 . -178.15(19)
N3 C37 N4 C52 . -178.2(2)
Se2 C37 N4 C52 . 3.8(4)
C38 C45 N4 C37 . -0.6(3)
C46 C45 N4 C37 . 180.0(2)
C38 C45 N4 C52 . 177.5(2)
C46 C45 N4 C52 . -2.0(4)
C37 N4 C52 C53 . -89.4(3)
C45 N4 C52 C53 . 92.9(3)
N4 C52 C53 C54 . 14.8(4)
N4 C52 C53 C58 . -167.5(3)
C58 C53 C54 C55 . -0.1(5)
C52 C53 C54 C55 . 177.5(3)
C53 C54 C55 C56 . -0.5(5)
C54 C55 C56 C57 . 0.7(6)
C55 C56 C57 C58 . -0.1(6)
C56 C57 C58 C53 . -0.5(5)
C54 C53 C58 C57 . 0.7(5)
C52 C53 C58 C57 . -177.2(3)

_cod_database_fobs_code 2243145
