#------------------------------------------------------------------------------
#$Date: 2016-03-21 11:19:28 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178688 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/99/4079903.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_4079903
loop_
_publ_author_name
'Šimon, Petr'
'Jambor, Roman'
'R°užička, Aleš'
'Dostál, Libor'
_publ_section_title
;
 Oxidative Addition of Diphenyldichalcogenides PhEEPh (E = S, Se, Te) to
 Low-Valent CN- and NCN-Chelated Organoantimony and Organobismuth
 Compounds
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              239
_journal_paper_doi               10.1021/om3010383
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C38 H44 Bi2 Cl4 N2, C H2 Cl2'
_chemical_formula_sum            'C39 H46 Bi2 Cl6 N2'
_chemical_formula_weight         1173.44
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 108.194(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0140(12)
_cell_length_b                   13.9370(13)
_cell_length_c                   23.325(2)
_cell_measurement_reflns_used    66274
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     4327.9(7)
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_collection
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        'COLLECT and DENZO'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution
;SUPERFLIP (Palatinus & Chapuis, 2007)
Palatinus L., Chapuis G. (2007):  J. Appl. Cryst. 40, 786-790
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the 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  0.0952
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            62674
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         4.125
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.520
_exptl_absorpt_correction_T_max  0.521
_exptl_absorpt_correction_T_min  0.159
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.801
_exptl_crystal_description       plate
_exptl_crystal_F_000             2248
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.110
_refine_diff_density_max         2.253
_refine_diff_density_min         -1.799
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         8762
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0033P)²+54.2650P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0919
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7020
_reflns_number_total             8762
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om3010383_si_002.cif
_cod_data_source_block           5
_cod_database_code               4079903
#BEGIN Tags that were not found in dictionaries:
_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.
;
_diffrn_reflns_sigmai/neti       0.0487
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.74703(2) 0.18068(2) 0.155122(14) 0.02140(8) Uani 1 1 d D . .
Bi2 Bi 0.67268(2) -0.10483(2) 0.173767(14) 0.02209(8) Uani 1 1 d D . .
Cl1 Cl 0.59507(15) 0.09544(15) 0.18212(10) 0.0297(5) Uani 1 1 d D . .
Cl2 Cl 0.85007(15) -0.01054(15) 0.19806(10) 0.0274(4) Uani 1 1 d D . .
Cl3 Cl 0.76280(17) -0.26372(16) 0.18020(11) 0.0368(5) Uani 1 1 d D . .
Cl4 Cl 0.64665(16) 0.33485(15) 0.13241(11) 0.0348(5) Uani 1 1 d D . .
N1 N 0.8985(5) 0.2794(4) 0.1623(3) 0.0187(14) Uani 1 1 d D . .
N2 N 0.5184(5) -0.1809(5) 0.1832(3) 0.0216(14) Uani 1 1 d D . .
C1 C 0.8168(6) 0.2180(6) 0.2517(4) 0.0227(17) Uani 1 1 d D . .
C2 C 0.7869(6) 0.1875(6) 0.2989(4) 0.0282(19) Uani 1 1 d D . .
H2 H 0.7309 0.1455 0.2911 0.034 Uiso 1 1 calc RD . .
C3 C 0.8352(7) 0.2154(6) 0.3579(4) 0.031(2) Uani 1 1 d D . .
H3 H 0.8113 0.1944 0.3897 0.037 Uiso 1 1 calc RD . .
C4 C 0.9191(7) 0.2744(6) 0.3699(4) 0.0284(19) Uani 1 1 d D . .
H4 H 0.9526 0.2942 0.4102 0.034 Uiso 1 1 calc RD . .
C5 C 0.9540(7) 0.3044(6) 0.3239(4) 0.0255(18) Uani 1 1 d D . .
H5 H 1.0121 0.3438 0.3325 0.031 Uiso 1 1 calc RD . .
C6 C 0.9045(6) 0.2772(5) 0.2652(4) 0.0205(17) Uani 1 1 d D . .
C7 C 0.9428(6) 0.3071(6) 0.2161(4) 0.0231(17) Uani 1 1 d D . .
H7 H 1.0004 0.3471 0.2244 0.028 Uiso 1 1 calc RD . .
C8 C 0.9317(6) 0.3059(6) 0.1126(3) 0.0207(17) Uani 1 1 d D . .
C9 C 0.9806(6) 0.2344(6) 0.0890(4) 0.0213(17) Uani 1 1 d D . .
C10 C 1.0092(6) 0.2568(6) 0.0388(4) 0.0240(18) Uani 1 1 d D . .
H10 H 1.0440 0.2106 0.0229 0.029 Uiso 1 1 calc RD . .
C11 C 0.9875(6) 0.3462(6) 0.0115(4) 0.0273(19) Uani 1 1 d D . .
H11 H 1.0059 0.3603 -0.0235 0.033 Uiso 1 1 calc RD . .
C12 C 0.9391(7) 0.4145(6) 0.0353(4) 0.0287(19) Uani 1 1 d D . .
H12 H 0.9241 0.4753 0.0161 0.034 Uiso 1 1 calc RD . .
C13 C 0.9118(6) 0.3964(6) 0.0870(3) 0.0212(16) Uani 1 1 d D . .
C14 C 1.0017(7) 0.1370(6) 0.1189(4) 0.030(2) Uani 1 1 d D . .
H14 H 0.9449 0.1214 0.1348 0.035 Uiso 1 1 calc RD . .
C15 C 1.0082(8) 0.0570(6) 0.0762(5) 0.040(2) Uani 1 1 d D . .
H15A H 0.9449 0.0532 0.0430 0.060 Uiso 1 1 calc RD . .
H15B H 1.0205 -0.0041 0.0981 0.060 Uiso 1 1 calc RD . .
H15C H 1.0635 0.0702 0.0599 0.060 Uiso 1 1 calc RD . .
C16 C 1.0977(9) 0.1400(9) 0.1727(5) 0.055(3) Uani 1 1 d D . .
H16A H 1.1558 0.1477 0.1582 0.083 Uiso 1 1 calc RD . .
H16B H 1.1044 0.0801 0.1956 0.083 Uiso 1 1 calc RD . .
H16C H 1.0946 0.1942 0.1989 0.083 Uiso 1 1 calc RD . .
C17 C 0.8629(6) 0.4745(6) 0.1133(4) 0.0258(18) Uani 1 1 d D . .
H17 H 0.8311 0.4435 0.1415 0.031 Uiso 1 1 calc RD . .
C18 C 0.7805(7) 0.5281(7) 0.0649(5) 0.042(2) Uani 1 1 d D . .
H18A H 0.8111 0.5662 0.0399 0.063 Uiso 1 1 calc RD . .
H18B H 0.7444 0.5708 0.0844 0.063 Uiso 1 1 calc RD . .
H18C H 0.7335 0.4817 0.0395 0.063 Uiso 1 1 calc RD . .
C19 C 0.9406(7) 0.5459(6) 0.1496(4) 0.034(2) Uani 1 1 d D . .
H19A H 0.9911 0.5121 0.1820 0.052 Uiso 1 1 calc RD . .
H19B H 0.9074 0.5945 0.1672 0.052 Uiso 1 1 calc RD . .
H19C H 0.9732 0.5772 0.1231 0.052 Uiso 1 1 calc RD . .
C20 C 0.6916(6) -0.1133(6) 0.2725(4) 0.0224(17) Uani 1 1 d D . .
C21 C 0.7706(7) -0.0808(6) 0.3183(4) 0.032(2) Uani 1 1 d D . .
H21 H 0.8255 -0.0514 0.3094 0.038 Uiso 1 1 calc RD . .
C22 C 0.7728(8) -0.0897(7) 0.3780(4) 0.039(2) Uani 1 1 d D . .
H22 H 0.8286 -0.0655 0.4093 0.046 Uiso 1 1 calc RD . .
C23 C 0.6940(7) -0.1338(7) 0.3921(4) 0.038(2) Uani 1 1 d D . .
H23 H 0.6964 -0.1402 0.4331 0.045 Uiso 1 1 calc RD . .
C24 C 0.6126(7) -0.1680(6) 0.3469(4) 0.031(2) Uani 1 1 d D . .
H24 H 0.5586 -0.1981 0.3564 0.037 Uiso 1 1 calc RD . .
C25 C 0.6104(6) -0.1580(6) 0.2866(4) 0.0253(18) Uani 1 1 d D . .
C26 C 0.5213(6) -0.1885(6) 0.2383(4) 0.0239(18) Uani 1 1 d D . .
H26 H 0.4653 -0.2140 0.2479 0.029 Uiso 1 1 calc RD . .
C27 C 0.4285(6) -0.1953(6) 0.1337(4) 0.0250(18) Uani 1 1 d D . .
C28 C 0.4209(7) -0.2781(7) 0.0981(4) 0.033(2) Uani 1 1 d D . .
C29 C 0.3378(7) -0.2836(8) 0.0459(4) 0.040(2) Uani 1 1 d D . .
H29 H 0.3297 -0.3390 0.0210 0.048 Uiso 1 1 calc RD . .
C30 C 0.2681(7) -0.2121(8) 0.0294(4) 0.040(2) Uani 1 1 d D . .
H30 H 0.2145 -0.2172 -0.0073 0.048 Uiso 1 1 calc RD . .
C31 C 0.2749(7) -0.1322(7) 0.0657(4) 0.034(2) Uani 1 1 d D . .
H31 H 0.2239 -0.0845 0.0546 0.041 Uiso 1 1 calc RD . .
C32 C 0.3565(6) -0.1209(6) 0.1188(4) 0.0259(18) Uani 1 1 d D . .
C33 C 0.4962(7) -0.3583(6) 0.1182(5) 0.035(2) Uani 1 1 d D . .
H33 H 0.5640 -0.3284 0.1353 0.042 Uiso 1 1 calc RD . .
C34 C 0.4768(9) -0.4190(7) 0.1681(5) 0.047(3) Uani 1 1 d D . .
H34A H 0.4878 -0.3797 0.2045 0.070 Uiso 1 1 calc RD . .
H34B H 0.5230 -0.4738 0.1772 0.070 Uiso 1 1 calc RD . .
H34C H 0.4074 -0.4423 0.1547 0.070 Uiso 1 1 calc RD . .
C35 C 0.5000(8) -0.4245(8) 0.0657(6) 0.052(3) Uani 1 1 d D . .
H35A H 0.4433 -0.4693 0.0560 0.078 Uiso 1 1 d RD . .
H35B H 0.5632 -0.4606 0.0776 0.078 Uiso 1 1 d RD . .
H35C H 0.4961 -0.3852 0.0302 0.078 Uiso 1 1 d RD . .
C36 C 0.3621(6) -0.0349(6) 0.1586(4) 0.0265(18) Uani 1 1 d D . .
H36 H 0.4336 -0.0286 0.1846 0.032 Uiso 1 1 calc RD . .
C37 C 0.2984(7) -0.0492(7) 0.2008(4) 0.037(2) Uani 1 1 d D . .
H37A H 0.2281 -0.0596 0.1768 0.055 Uiso 1 1 calc RD . .
H37B H 0.3033 0.0080 0.2260 0.055 Uiso 1 1 calc RD . .
H37C H 0.3231 -0.1052 0.2266 0.055 Uiso 1 1 calc RD . .
C38 C 0.3336(7) 0.0591(7) 0.1233(5) 0.040(2) Uani 1 1 d D . .
H38A H 0.3749 0.0673 0.0966 0.060 Uiso 1 1 calc RD . .
H38B H 0.3451 0.1130 0.1516 0.060 Uiso 1 1 calc RD . .
H38C H 0.2625 0.0571 0.0991 0.060 Uiso 1 1 calc RD . .
Cl5 Cl 0.8062(6) -0.1045(6) 0.0437(3) 0.122(2) Uani 0.709(5) 1 d PDU A 1
Cl6 Cl 0.6294(6) -0.2160(5) 0.0107(3) 0.116(2) Uani 0.709(5) 1 d PDU A 1
C39 C 0.7615(6) -0.2236(7) 0.0221(13) 0.125(6) Uani 0.709(5) 1 d PDU A 1
H39A H 0.7938 -0.2702 0.0544 0.150 Uiso 0.709(5) 1 calc PRD A 1
H39B H 0.7749 -0.2431 -0.0154 0.150 Uiso 0.709(5) 1 calc PRD A 1
Cl7 Cl 0.6480(10) -0.1123(12) 0.0269(8) 0.116(2) Uani 0.291(5) 1 d PDU A 2
Cl8 Cl 0.4654(9) -0.0099(12) -0.0029(9) 0.122(2) Uani 0.291(5) 1 d PDU A 2
C40 C 0.5147(10) -0.1286(12) -0.002(3) 0.125(6) Uani 0.291(5) 1 d PDU A 2
H40A H 0.4947 -0.1566 -0.0427 0.150 Uiso 0.291(5) 1 calc PRD A 2
H40B H 0.4910 -0.1711 0.0251 0.150 Uiso 0.291(5) 1 calc PRD 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'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.121
0 1 0 0.160
1 0 0 0.047
-1 0 0 0.098
0 0 1 0.030
0 0 -1 0.057
-1 -1 0 0.126
1 -1 0 0.061
1 1 0 0.100
-1 1 0 0.123
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
C1 Bi1 N1 72.9(3) . .
C1 Bi1 Cl4 93.1(2) . .
N1 Bi1 Cl4 87.22(15) . .
C1 Bi1 Cl1 89.8(2) . .
N1 Bi1 Cl1 162.19(16) . .
Cl4 Bi1 Cl1 89.72(7) . .
C1 Bi1 Cl2 81.8(2) . .
N1 Bi1 Cl2 98.88(14) . .
Cl4 Bi1 Cl2 170.45(7) . .
Cl1 Bi1 Cl2 82.23(6) . .
C20 Bi2 N2 73.3(3) . .
C20 Bi2 Cl3 89.8(2) . .
N2 Bi2 Cl3 93.07(16) . .
C20 Bi2 Cl2 90.3(2) . .
N2 Bi2 Cl2 163.19(16) . .
Cl3 Bi2 Cl2 90.21(7) . .
C20 Bi2 Cl1 84.9(2) . .
N2 Bi2 Cl1 92.74(15) . .
Cl3 Bi2 Cl1 170.70(7) . .
Cl2 Bi2 Cl1 82.18(6) . .
Bi1 Cl1 Bi2 93.78(6) . .
Bi2 Cl2 Bi1 92.62(6) . .
C7 N1 C8 122.7(7) . .
C7 N1 Bi1 112.2(5) . .
C8 N1 Bi1 125.1(5) . .
C26 N2 C27 122.8(7) . .
C26 N2 Bi2 111.7(5) . .
C27 N2 Bi2 124.2(5) . .
C2 C1 C6 117.5(8) . .
C2 C1 Bi1 126.7(6) . .
C6 C1 Bi1 115.7(6) . .
C1 C2 C3 122.4(8) . .
C1 C2 H2 118.8 . .
C3 C2 H2 118.8 . .
C2 C3 C4 119.2(8) . .
C2 C3 H3 120.4 . .
C4 C3 H3 120.4 . .
C5 C4 C3 120.4(8) . .
C5 C4 H4 119.8 . .
C3 C4 H4 119.8 . .
C4 C5 C6 120.0(8) . .
C4 C5 H5 120.0 . .
C6 C5 H5 120.0 . .
C5 C6 C1 120.5(8) . .
C5 C6 C7 120.2(7) . .
C1 C6 C7 119.3(7) . .
N1 C7 C6 119.8(7) . .
N1 C7 H7 120.1 . .
C6 C7 H7 120.1 . .
C13 C8 C9 122.1(7) . .
C13 C8 N1 120.8(7) . .
C9 C8 N1 117.0(7) . .
C10 C9 C8 118.2(7) . .
C10 C9 C14 121.7(7) . .
C8 C9 C14 120.1(7) . .
C9 C10 C11 120.6(8) . .
C9 C10 H10 119.7 . .
C11 C10 H10 119.7 . .
C12 C11 C10 119.9(8) . .
C12 C11 H11 120.0 . .
C10 C11 H11 120.0 . .
C11 C12 C13 121.6(8) . .
C11 C12 H12 119.2 . .
C13 C12 H12 119.2 . .
C8 C13 C12 117.6(8) . .
C8 C13 C17 122.4(7) . .
C12 C13 C17 120.0(7) . .
C9 C14 C15 113.5(7) . .
C9 C14 C16 110.5(8) . .
C15 C14 C16 110.0(8) . .
C9 C14 H14 107.5 . .
C15 C14 H14 107.5 . .
C16 C14 H14 107.5 . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C13 C17 C19 111.1(7) . .
C13 C17 C18 112.5(7) . .
C19 C17 C18 109.5(7) . .
C13 C17 H17 107.8 . .
C19 C17 H17 107.8 . .
C18 C17 H17 107.8 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C21 C20 C25 118.6(8) . .
C21 C20 Bi2 126.8(7) . .
C25 C20 Bi2 114.6(5) . .
C20 C21 C22 121.2(9) . .
C20 C21 H21 119.4 . .
C22 C21 H21 119.4 . .
C21 C22 C23 120.4(9) . .
C21 C22 H22 119.8 . .
C23 C22 H22 119.8 . .
C24 C23 C22 120.1(9) . .
C24 C23 H23 119.9 . .
C22 C23 H23 119.9 . .
C23 C24 C25 119.2(9) . .
C23 C24 H24 120.4 . .
C25 C24 H24 120.4 . .
C24 C25 C20 120.4(8) . .
C24 C25 C26 119.4(8) . .
C20 C25 C26 120.1(8) . .
N2 C26 C25 120.2(8) . .
N2 C26 H26 119.9 . .
C25 C26 H26 119.9 . .
C28 C27 C32 122.7(8) . .
C28 C27 N2 118.5(8) . .
C32 C27 N2 118.4(7) . .
C29 C28 C27 116.6(9) . .
C29 C28 C33 122.8(8) . .
C27 C28 C33 120.5(8) . .
C30 C29 C28 122.2(9) . .
C30 C29 H29 118.9 . .
C28 C29 H29 118.9 . .
C29 C30 C31 120.6(8) . .
C29 C30 H30 119.7 . .
C31 C30 H30 119.7 . .
C30 C31 C32 120.6(9) . .
C30 C31 H31 119.7 . .
C32 C31 H31 119.7 . .
C31 C32 C27 117.2(8) . .
C31 C32 C36 120.3(8) . .
C27 C32 C36 122.5(7) . .
C28 C33 C34 112.0(8) . .
C28 C33 C35 112.8(8) . .
C34 C33 C35 109.4(8) . .
C28 C33 H33 107.5 . .
C34 C33 H33 107.5 . .
C35 C33 H33 107.5 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C35 H35A 109.7 . .
C33 C35 H35B 109.4 . .
H35A C35 H35B 109.5 . .
C33 C35 H35C 109.3 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C32 C36 C38 113.3(8) . .
C32 C36 C37 111.4(7) . .
C38 C36 C37 110.4(7) . .
C32 C36 H36 107.2 . .
C38 C36 H36 107.2 . .
C37 C36 H36 107.2 . .
C36 C37 H37A 109.5 . .
C36 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C36 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C36 C38 H38A 109.5 . .
C36 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C36 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
Cl5 C39 Cl6 104.0(5) . .
Cl5 C39 H39A 111.0 . .
Cl6 C39 H39A 111.0 . .
Cl5 C39 H39B 111.0 . .
Cl6 C39 H39B 111.0 . .
H39A C39 H39B 109.0 . .
C40 Cl7 Cl8 55.7(8) . 3_655
Cl8 Cl8 C40 84.1(17) 3_655 .
Cl8 Cl8 C40 66.0(16) 3_655 3_655
C40 Cl8 C40 150.1(8) . 3_655
Cl8 Cl8 Cl7 114(2) 3_655 3_655
C40 Cl8 Cl7 158.7(10) . 3_655
C40 Cl8 Cl7 49.4(6) 3_655 3_655
Cl8 C40 Cl7 104.0(5) . .
Cl8 C40 Cl8 29.9(8) . 3_655
Cl7 C40 Cl8 74.9(8) . 3_655
Cl8 C40 H40A 111.0 . .
Cl7 C40 H40A 111.0 . .
Cl8 C40 H40A 115.8 3_655 .
Cl8 C40 H40B 111.0 . .
Cl7 C40 H40B 111.0 . .
Cl8 C40 H40B 128.9 3_655 .
H40A C40 H40B 109.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Bi1 C1 2.219(8) .
Bi1 N1 2.491(6) .
Bi1 Cl4 2.532(2) .
Bi1 Cl1 2.680(2) .
Bi1 Cl2 3.048(2) .
Bi2 C20 2.237(8) .
Bi2 N2 2.478(6) .
Bi2 Cl3 2.530(2) .
Bi2 Cl2 2.711(2) .
Bi2 Cl1 3.024(2) .
N1 C7 1.273(10) .
N1 C8 1.427(10) .
N2 C26 1.279(11) .
N2 C27 1.433(10) .
C1 C2 1.363(12) .
C1 C6 1.431(11) .
C2 C3 1.385(12) .
C2 H2 0.9500 .
C3 C4 1.391(12) .
C3 H3 0.9500 .
C4 C5 1.376(12) .
C4 H4 0.9500 .
C5 C6 1.382(11) .
C5 H5 0.9500 .
C6 C7 1.468(11) .
C7 H7 0.9500 .
C8 C13 1.386(11) .
C8 C9 1.415(11) .
C9 C10 1.387(11) .
C9 C14 1.513(11) .
C10 C11 1.389(12) .
C10 H10 0.9500 .
C11 C12 1.383(12) .
C11 H11 0.9500 .
C12 C13 1.398(11) .
C12 H12 0.9500 .
C13 C17 1.514(11) .
C14 C15 1.517(12) .
C14 C16 1.527(13) .
C14 H14 1.0000 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C19 1.522(12) .
C17 C18 1.534(12) .
C17 H17 1.0000 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C21 1.355(11) .
C20 C25 1.423(12) .
C21 C22 1.388(13) .
C21 H21 0.9500 .
C22 C23 1.391(14) .
C22 H22 0.9500 .
C23 C24 1.374(13) .
C23 H23 0.9500 .
C24 C25 1.404(12) .
C24 H24 0.9500 .
C25 C26 1.459(11) .
C26 H26 0.9500 .
C27 C28 1.406(12) .
C27 C32 1.413(12) .
C28 C29 1.399(12) .
C28 C33 1.509(13) .
C29 C30 1.363(14) .
C29 H29 0.9500 .
C30 C31 1.383(14) .
C30 H30 0.9500 .
C31 C32 1.408(11) .
C31 H31 0.9500 .
C32 C36 1.504(12) .
C33 C34 1.529(14) .
C33 C35 1.547(13) .
C33 H33 1.0000 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 C38 1.532(12) .
C36 C37 1.535(13) .
C36 H36 1.0000 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
Cl5 C39 1.7895(10) .
Cl6 C39 1.7898(10) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
Cl7 C40 1.7900(11) .
Cl7 Cl8 2.28(2) 3_655
Cl8 Cl8 0.98(3) 3_655
Cl8 C40 1.7900(10) .
Cl8 C40 1.95(3) 3_655
Cl8 Cl7 2.28(2) 3_655
C40 Cl8 1.95(3) 3_655
C40 H40A 0.9900 .
C40 H40B 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C6 C1 C2 C3 3.1(12) . .
Bi1 C1 C2 C3 -179.6(6) . .
C1 C2 C3 C4 -1.9(13) . .
C2 C3 C4 C5 -0.3(13) . .
C3 C4 C5 C6 1.2(13) . .
C4 C5 C6 C1 0.1(12) . .
C4 C5 C6 C7 -178.5(7) . .
C2 C1 C6 C5 -2.2(11) . .
Bi1 C1 C6 C5 -179.8(6) . .
C2 C1 C6 C7 176.4(7) . .
Bi1 C1 C6 C7 -1.1(9) . .
C8 N1 C7 C6 179.9(7) . .
Bi1 N1 C7 C6 2.0(9) . .
C5 C6 C7 N1 177.9(7) . .
C1 C6 C7 N1 -0.8(11) . .
C7 N1 C8 C13 -77.3(10) . .
Bi1 N1 C8 C13 100.3(8) . .
C7 N1 C8 C9 105.9(9) . .
Bi1 N1 C8 C9 -76.4(8) . .
C13 C8 C9 C10 0.2(12) . .
N1 C8 C9 C10 176.9(7) . .
C13 C8 C9 C14 179.3(7) . .
N1 C8 C9 C14 -4.0(11) . .
C8 C9 C10 C11 -2.0(12) . .
C14 C9 C10 C11 178.9(8) . .
C9 C10 C11 C12 1.6(12) . .
C10 C11 C12 C13 0.6(13) . .
C9 C8 C13 C12 1.9(12) . .
N1 C8 C13 C12 -174.7(7) . .
C9 C8 C13 C17 -177.7(7) . .
N1 C8 C13 C17 5.7(11) . .
C11 C12 C13 C8 -2.3(12) . .
C11 C12 C13 C17 177.4(8) . .
C10 C9 C14 C15 -27.5(12) . .
C8 C9 C14 C15 153.4(8) . .
C10 C9 C14 C16 96.5(10) . .
C8 C9 C14 C16 -82.6(10) . .
C8 C13 C17 C19 101.0(9) . .
C12 C13 C17 C19 -78.6(10) . .
C8 C13 C17 C18 -135.8(8) . .
C12 C13 C17 C18 44.6(11) . .
C25 C20 C21 C22 -0.6(13) . .
Bi2 C20 C21 C22 179.4(7) . .
C20 C21 C22 C23 1.0(15) . .
C21 C22 C23 C24 -0.7(15) . .
C22 C23 C24 C25 0.1(14) . .
C23 C24 C25 C20 0.3(13) . .
C23 C24 C25 C26 -175.9(8) . .
C21 C20 C25 C24 0.0(12) . .
Bi2 C20 C25 C24 180.0(6) . .
C21 C20 C25 C26 176.2(8) . .
Bi2 C20 C25 C26 -3.8(9) . .
C27 N2 C26 C25 -170.1(7) . .
Bi2 N2 C26 C25 -2.7(9) . .
C24 C25 C26 N2 -179.2(8) . .
C20 C25 C26 N2 4.6(12) . .
C26 N2 C27 C28 -109.0(9) . .
Bi2 N2 C27 C28 85.1(8) . .
C26 N2 C27 C32 78.0(10) . .
Bi2 N2 C27 C32 -87.8(8) . .
C32 C27 C28 C29 0.5(13) . .
N2 C27 C28 C29 -172.1(8) . .
C32 C27 C28 C33 -175.9(8) . .
N2 C27 C28 C33 11.5(12) . .
C27 C28 C29 C30 1.0(14) . .
C33 C28 C29 C30 177.3(9) . .
C28 C29 C30 C31 -2.8(16) . .
C29 C30 C31 C32 3.2(15) . .
C30 C31 C32 C27 -1.7(13) . .
C30 C31 C32 C36 -178.7(9) . .
C28 C27 C32 C31 -0.1(12) . .
N2 C27 C32 C31 172.5(8) . .
C28 C27 C32 C36 176.8(8) . .
N2 C27 C32 C36 -10.6(12) . .
C29 C28 C33 C34 -99.8(11) . .
C27 C28 C33 C34 76.4(11) . .
C29 C28 C33 C35 24.1(13) . .
C27 C28 C33 C35 -159.7(9) . .
C31 C32 C36 C38 -43.0(11) . .
C27 C32 C36 C38 140.1(8) . .
C31 C32 C36 C37 82.2(10) . .
C27 C32 C36 C37 -94.7(9) . .
Cl8 Cl8 C40 Cl7 14(4) 3_655 .
C40 Cl8 C40 Cl7 14(4) 3_655 .
Cl7 Cl8 C40 Cl7 164(4) 3_655 .
C40 Cl8 C40 Cl8 0.000(3) 3_655 3_655
Cl7 Cl8 C40 Cl8 150(8) 3_655 3_655
Cl8 Cl7 C40 Cl8 -7.0(19) 3_655 .
