#------------------------------------------------------------------------------
#$Date: 2015-08-31 09:42:27 +0200 (lun 31 de ago de 2015) $
#$Revision: 153814 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/76/7117696.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_7117696
loop_
_publ_author_name
'C. Hering-Junghans'
'A. Schulz'
'A. Villinger'
_publ_section_title
;
 A neutral low-coordinate heterocyclic bismuth-in species
;
_journal_name_full               Chem.Commun.
_journal_page_first              13834
_journal_paper_doi               10.1039/C5cc04516A
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C72 H66 Bi Cl3 N2 Sn, 2(C6 H5 F)'
_chemical_formula_sum            'C84 H76 Bi Cl3 F2 N2 Sn'
_chemical_formula_weight         1585.48
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-05-31 deposited with the CCDC.
2015-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.3654(9)
_cell_length_b                   31.1166(11)
_cell_length_c                   10.7124(4)
_cell_measurement_reflns_used    2771
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      19.89
_cell_measurement_theta_min      2.23
_cell_volume                     7121.8(5)
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_collection       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  SHELXL-2013
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Apex Kappa-II CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1168
_diffrn_reflns_av_unetI/netI     0.2014
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            48842
_diffrn_reflns_point_group_measured_fraction_full 0.939
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.498
_diffrn_reflns_theta_min         2.011
_exptl_absorpt_coefficient_mu    2.982
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_description       plate
_exptl_crystal_F_000             3184
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.935
_refine_diff_density_min         -1.459
_refine_diff_density_rms         0.177
_refine_ls_abs_structure_details
;
 Flack x determined using 2634 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.011(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     755
_refine_ls_number_reflns         16347
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.1493
_refine_ls_R_factor_gt           0.0663
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1232
_reflns_Friedel_coverage         0.722
_reflns_friedel_fraction_full    0.872
_reflns_friedel_fraction_max     0.800
_reflns_number_gt                9163
_reflns_number_total             16347
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc04516a2.cif
_cod_data_source_block           ch088_4C6H5F_[Cl3SnBi(NtBuAr)2]
_cod_database_code               7117696
_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.
;
_shelx_estimated_absorpt_t_min   0.601
_shelx_estimated_absorpt_t_max   0.943
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.23979(2) 0.43095(2) 0.48108(5) 0.02181(12) Uani 1 1 d . . . . .
Sn2 Sn 0.22479(4) 0.43702(3) 0.78345(8) 0.0211(2) Uani 1 1 d . . . . .
Cl1 Cl 0.2615(3) 0.49620(12) 0.9037(4) 0.0601(15) Uani 1 1 d . . . . .
Cl2 Cl 0.2824(2) 0.39151(12) 0.9251(3) 0.0391(11) Uani 1 1 d . . . . .
Cl3 Cl 0.12381(19) 0.43035(13) 0.8674(3) 0.0353(9) Uani 1 1 d . . . . .
N1 N 0.2399(5) 0.3913(3) 0.6433(10) 0.022(3) Uani 1 1 d . . . . .
N2 N 0.2118(5) 0.4736(3) 0.6197(11) 0.020(3) Uani 1 1 d . . . . .
C1 C 0.2638(7) 0.3486(4) 0.6563(10) 0.024(3) Uani 1 1 d . . . . .
C2 C 0.3262(7) 0.3380(4) 0.6424(13) 0.020(3) Uani 1 1 d . . . . .
C3 C 0.3465(7) 0.2955(4) 0.6512(12) 0.025(4) Uani 1 1 d . . . . .
H3 H 0.3892 0.2889 0.6354 0.030 Uiso 1 1 calc R U . . .
C4 C 0.3052(8) 0.2627(4) 0.6829(13) 0.034(4) Uani 1 1 d . . . . .
C5 C 0.2432(7) 0.2733(4) 0.7077(12) 0.028(4) Uani 1 1 d . . . . .
H5 H 0.2149 0.2515 0.7336 0.034 Uiso 1 1 calc R U . . .
C6 C 0.2216(7) 0.3162(4) 0.6948(11) 0.021(3) Uani 1 1 d . . . . .
C7 C 0.3728(7) 0.3728(4) 0.6067(12) 0.026(2) Uani 1 1 d . . . . .
H7 H 0.3629 0.3982 0.6607 0.031 Uiso 1 1 calc R U . . .
C8 C 0.3639(6) 0.3881(4) 0.4705(15) 0.026(2) Uani 1 1 d . . . . .
C9 C 0.3807(7) 0.4298(4) 0.4371(12) 0.030(4) Uani 1 1 d . . . . .
H9 H 0.3987 0.4482 0.4982 0.036 Uiso 1 1 calc R U . . .
C10 C 0.3720(8) 0.4447(5) 0.3189(15) 0.038(4) Uani 1 1 d . . . . .
H10 H 0.3844 0.4732 0.2982 0.046 Uiso 1 1 calc R U . . .
C11 C 0.3452(7) 0.4187(5) 0.2290(14) 0.036(4) Uani 1 1 d . . . . .
H11 H 0.3381 0.4294 0.1472 0.044 Uiso 1 1 calc R U . . .
C42 C 0.1967(7) 0.5509(4) 0.6134(13) 0.019(3) Uani 1 1 d . . . . .
C12 C 0.3288(8) 0.3766(5) 0.2600(13) 0.036(4) Uani 1 1 d . . . . .
H12 H 0.3117 0.3581 0.1983 0.043 Uiso 1 1 calc R U . . .
C13 C 0.3376(7) 0.3618(4) 0.3811(14) 0.027(4) Uani 1 1 d . . . . .
H13 H 0.3254 0.3334 0.4024 0.032 Uiso 1 1 calc R U . . .
C14 C 0.4406(7) 0.3612(4) 0.6340(17) 0.030(4) Uani 1 1 d . . . . .
C15 C 0.4798(8) 0.3463(6) 0.5436(18) 0.056(6) Uani 1 1 d . . . . .
H15 H 0.4659 0.3444 0.4595 0.067 Uiso 1 1 calc R U . . .
C16 C 0.5415(10) 0.3335(7) 0.576(2) 0.070(7) Uani 1 1 d . . . . .
H16 H 0.5685 0.3211 0.5153 0.085 Uiso 1 1 calc R U . . .
C17 C 0.5621(10) 0.3394(7) 0.699(3) 0.074(7) Uani 1 1 d . . . . .
H17 H 0.6035 0.3320 0.7235 0.088 Uiso 1 1 calc R U . . .
C18 C 0.5230(10) 0.3552(6) 0.778(2) 0.061(6) Uani 1 1 d . . . . .
H18 H 0.5376 0.3596 0.8605 0.073 Uiso 1 1 calc R U . . .
C19 C 0.4626(9) 0.3663(5) 0.7533(16) 0.047(5) Uani 1 1 d . . . . .
H19 H 0.4363 0.3773 0.8174 0.057 Uiso 1 1 calc R U . . .
C20 C 0.3281(9) 0.2159(4) 0.6938(15) 0.039(5) Uani 1 1 d . . . . .
C21 C 0.3336(11) 0.1981(6) 0.5577(18) 0.086(8) Uani 1 1 d . . . . .
H21A H 0.3591 0.1720 0.5578 0.128 Uiso 1 1 calc R U . . .
H21B H 0.3534 0.2198 0.5043 0.128 Uiso 1 1 calc R U . . .
H21C H 0.2917 0.1915 0.5255 0.128 Uiso 1 1 calc R U . . .
C22 C 0.3965(8) 0.2136(5) 0.7454(17) 0.055(5) Uani 1 1 d . . . . .
H22A H 0.3992 0.2300 0.8233 0.083 Uiso 1 1 calc R U . . .
H22B H 0.4254 0.2259 0.6839 0.083 Uiso 1 1 calc R U . . .
H22C H 0.4078 0.1836 0.7614 0.083 Uiso 1 1 calc R U . . .
C23 C 0.2868(10) 0.1881(6) 0.774(2) 0.099(9) Uani 1 1 d . . . . .
H23A H 0.2714 0.2050 0.8450 0.149 Uiso 1 1 calc R U . . .
H23B H 0.3109 0.1635 0.8051 0.149 Uiso 1 1 calc R U . . .
H23C H 0.2513 0.1778 0.7247 0.149 Uiso 1 1 calc R U . . .
C24 C 0.1526(7) 0.3243(4) 0.7175(12) 0.023(3) Uani 1 1 d . . . . .
H24 H 0.1485 0.3556 0.7365 0.027 Uiso 1 1 calc R U . . .
C25 C 0.1115(8) 0.3159(4) 0.6038(14) 0.033(4) Uani 1 1 d . . . . .
C26 C 0.0513(7) 0.3342(5) 0.5996(14) 0.032(4) Uani 1 1 d . . . . .
H26 H 0.0381 0.3516 0.6676 0.038 Uiso 1 1 calc R U . . .
C27 C 0.0110(8) 0.3280(6) 0.5020(17) 0.048(5) Uani 1 1 d . . . . .
H27 H -0.0286 0.3418 0.5006 0.058 Uiso 1 1 calc R U . . .
C28 C 0.0286(10) 0.3020(6) 0.4080(16) 0.050(5) Uani 1 1 d . . . . .
H28 H -0.0002 0.2955 0.3431 0.060 Uiso 1 1 calc R U . . .
C29 C 0.0866(10) 0.2849(6) 0.4049(15) 0.049(5) Uani 1 1 d . . . . .
H29 H 0.0990 0.2687 0.3339 0.059 Uiso 1 1 calc R U . . .
C30 C 0.1296(9) 0.2905(5) 0.5039(14) 0.044(5) Uani 1 1 d . . . . .
H30 H 0.1696 0.2772 0.5021 0.052 Uiso 1 1 calc R U . . .
C31 C 0.1263(7) 0.3002(5) 0.8323(12) 0.024(4) Uani 1 1 d . . . . .
C32 C 0.1513(8) 0.3110(5) 0.9494(12) 0.036(4) Uani 1 1 d . . . . .
H32 H 0.1839 0.3316 0.9565 0.043 Uiso 1 1 calc R U . . .
C33 C 0.1275(9) 0.2909(5) 1.0536(14) 0.044(5) Uani 1 1 d . . . . .
H33 H 0.1437 0.2986 1.1331 0.052 Uiso 1 1 calc R U . . .
C34 C 0.0811(8) 0.2603(5) 1.0477(14) 0.033(4) Uani 1 1 d . . . . .
H34 H 0.0659 0.2467 1.1211 0.040 Uiso 1 1 calc R U . . .
C35 C 0.0575(9) 0.2499(5) 0.9317(15) 0.046(5) Uani 1 1 d . . . . .
H35 H 0.0248 0.2294 0.9248 0.055 Uiso 1 1 calc R U . . .
C36 C 0.0815(8) 0.2693(5) 0.8250(14) 0.034(4) Uani 1 1 d . . . . .
H36 H 0.0663 0.2607 0.7454 0.040 Uiso 1 1 calc R U . . .
C37 C 0.1722(7) 0.5103(4) 0.6042(10) 0.019(3) Uani 1 1 d . . . . .
C38 C 0.1090(7) 0.5056(4) 0.5750(11) 0.024(3) Uani 1 1 d . . . . .
C39 C 0.0712(7) 0.5405(4) 0.5651(12) 0.021(3) Uani 1 1 d . . . . .
H39 H 0.0285 0.5361 0.5436 0.026 Uiso 1 1 calc R U . . .
C40 C 0.0920(7) 0.5825(4) 0.5849(12) 0.019(2) Uani 1 1 d . . . . .
C41 C 0.1544(7) 0.5867(4) 0.6072(12) 0.024(4) Uani 1 1 d . . . . .
H41 H 0.1709 0.6147 0.6192 0.029 Uiso 1 1 calc R U . . .
C43 C 0.0834(6) 0.4606(4) 0.5371(11) 0.014(3) Uani 1 1 d . . . . .
H43 H 0.0996 0.4398 0.6006 0.017 Uiso 1 1 calc R U . . .
C44 C 0.1123(7) 0.4476(5) 0.4119(13) 0.022(3) Uani 1 1 d . . . . .
C45 C 0.1305(7) 0.4754(4) 0.3187(12) 0.025(4) Uani 1 1 d . . . . .
H45 H 0.1236 0.5052 0.3313 0.030 Uiso 1 1 calc R U . . .
C46 C 0.1579(8) 0.4628(5) 0.2094(13) 0.036(4) Uani 1 1 d . . . . .
H46 H 0.1698 0.4836 0.1490 0.043 Uiso 1 1 calc R U . . .
C47 C 0.1682(7) 0.4194(5) 0.1872(13) 0.033(4) Uani 1 1 d . . . . .
H47 H 0.1870 0.4102 0.1114 0.040 Uiso 1 1 calc R U . . .
C48 C 0.1509(7) 0.3898(5) 0.2765(14) 0.033(4) Uani 1 1 d . . . . .
H48 H 0.1588 0.3601 0.2629 0.040 Uiso 1 1 calc R U . . .
C49 C 0.1216(7) 0.4033(5) 0.3878(13) 0.029(4) Uani 1 1 d . . . . .
H49 H 0.1081 0.3826 0.4470 0.035 Uiso 1 1 calc R U . . .
C50 C 0.0132(7) 0.4557(4) 0.5355(13) 0.020(3) Uani 1 1 d . . . . .
C51 C -0.0182(7) 0.4406(4) 0.6381(17) 0.029(4) Uani 1 1 d . . . . .
H51 H 0.0044 0.4360 0.7134 0.035 Uiso 1 1 calc R U . . .
C52 C -0.0813(7) 0.4318(5) 0.6355(17) 0.034(3) Uani 1 1 d . . . . .
H52 H -0.1012 0.4206 0.7076 0.040 Uiso 1 1 calc R U . . .
C53 C -0.1147(8) 0.4391(4) 0.5320(15) 0.033(4) Uani 1 1 d . . . . .
H53 H -0.1583 0.4333 0.5312 0.040 Uiso 1 1 calc R U . . .
C54 C -0.0857(8) 0.4550(5) 0.4264(14) 0.031(4) Uani 1 1 d . . . . .
H54 H -0.1094 0.4609 0.3534 0.037 Uiso 1 1 calc R U . . .
C55 C -0.0220(7) 0.4622(4) 0.4281(13) 0.027(4) Uani 1 1 d . . . . .
H55 H -0.0018 0.4717 0.3541 0.033 Uiso 1 1 calc R U . . .
C56 C 0.0488(7) 0.6212(4) 0.5757(12) 0.019(2) Uani 1 1 d . . . . .
C57 C 0.0246(8) 0.6247(4) 0.4415(12) 0.040(5) Uani 1 1 d . . . . .
H57A H -0.0047 0.6011 0.4250 0.060 Uiso 1 1 calc R U . . .
H57B H 0.0599 0.6228 0.3833 0.060 Uiso 1 1 calc R U . . .
H57C H 0.0032 0.6522 0.4303 0.060 Uiso 1 1 calc R U . . .
C58 C -0.0070(8) 0.6154(4) 0.6629(15) 0.045(5) Uani 1 1 d . . . . .
H58A H -0.0345 0.5928 0.6301 0.067 Uiso 1 1 calc R U . . .
H58B H -0.0304 0.6424 0.6685 0.067 Uiso 1 1 calc R U . . .
H58C H 0.0079 0.6072 0.7460 0.067 Uiso 1 1 calc R U . . .
C59 C 0.0805(7) 0.6635(4) 0.6115(16) 0.041(4) Uani 1 1 d . . . . .
H59A H 0.0495 0.6867 0.6108 0.062 Uiso 1 1 calc R U . . .
H59B H 0.1137 0.6700 0.5513 0.062 Uiso 1 1 calc R U . . .
H59C H 0.0986 0.6609 0.6952 0.062 Uiso 1 1 calc R U . . .
C60 C 0.2665(8) 0.5596(4) 0.6166(17) 0.023(3) Uani 1 1 d . . . . .
H60 H 0.2862 0.5358 0.6657 0.027 Uiso 1 1 calc R U . . .
C61 C 0.2851(7) 0.6014(5) 0.6790(18) 0.047(5) Uani 1 1 d . . . . .
C62 C 0.2808(10) 0.6034(6) 0.8094(19) 0.063(6) Uani 1 1 d . . . . .
H62 H 0.2656 0.5796 0.8561 0.075 Uiso 1 1 calc R U . . .
C63 C 0.2998(10) 0.6423(7) 0.870(2) 0.075(7) Uani 1 1 d . . . . .
H63 H 0.3001 0.6436 0.9588 0.090 Uiso 1 1 calc R U . . .
C64 C 0.3174(12) 0.6770(7) 0.804(3) 0.097(10) Uani 1 1 d . . . . .
H64 H 0.3287 0.7029 0.8449 0.116 Uiso 1 1 calc R U . . .
C65 C 0.3188(13) 0.6746(7) 0.682(3) 0.097(10) Uani 1 1 d . . . . .
H65 H 0.3304 0.6995 0.6360 0.116 Uiso 1 1 calc R U . . .
C66 C 0.3042(8) 0.6376(5) 0.617(2) 0.067(6) Uani 1 1 d . . . . .
H66 H 0.3075 0.6372 0.5283 0.081 Uiso 1 1 calc R U . . .
C67 C 0.2930(7) 0.5568(4) 0.483(2) 0.038(4) Uani 1 1 d . . . . .
C68 C 0.2559(9) 0.5609(7) 0.3794(19) 0.061(6) Uani 1 1 d . . . . .
H68 H 0.2118 0.5637 0.3880 0.073 Uiso 1 1 calc R U . . .
C69 C 0.2843(9) 0.5609(7) 0.2566(18) 0.072(6) Uani 1 1 d . . . . .
H69 H 0.2593 0.5626 0.1833 0.086 Uiso 1 1 calc R U . . .
C70 C 0.3470(11) 0.5585(5) 0.2493(18) 0.055(6) Uani 1 1 d . . . . .
H70 H 0.3664 0.5598 0.1696 0.066 Uiso 1 1 calc R U . . .
C71 C 0.3825(10) 0.5543(6) 0.349(2) 0.055(6) Uani 1 1 d . . . . .
H71 H 0.4266 0.5521 0.3393 0.066 Uiso 1 1 calc R U . . .
C72 C 0.3570(8) 0.5532(4) 0.465(2) 0.046(4) Uani 1 1 d . . . . .
H72 H 0.3836 0.5499 0.5350 0.055 Uiso 1 1 calc R U . . .
F1 F 0.4789(8) 0.3020(5) 0.2168(13) 0.148(6) Uiso 1 1 d D . . . .
C73 C 0.4249(5) 0.2896(4) 0.1729(12) 0.071(7) Uiso 1 1 d DG . . . .
C74 C 0.3873(6) 0.2654(4) 0.2519(9) 0.070(6) Uiso 1 1 d DG . . . .
H74 H 0.4024 0.2570 0.3317 0.083 Uiso 1 1 calc R U . . .
C75 C 0.3276(6) 0.2533(3) 0.2141(11) 0.071(6) Uiso 1 1 d DG . . . .
H75 H 0.3019 0.2367 0.2680 0.085 Uiso 1 1 calc R U . . .
C76 C 0.3056(5) 0.2654(4) 0.0972(12) 0.078(7) Uiso 1 1 d DG . . . .
H76 H 0.2648 0.2572 0.0714 0.093 Uiso 1 1 calc R U . . .
C77 C 0.3432(6) 0.2897(4) 0.0183(9) 0.083(7) Uiso 1 1 d DG . . . .
H77 H 0.3281 0.2980 -0.0616 0.099 Uiso 1 1 calc R U . . .
C78 C 0.4028(6) 0.3018(4) 0.0561(11) 0.080(7) Uiso 1 1 d DG . . . .
H78 H 0.4285 0.3184 0.0021 0.096 Uiso 1 1 calc R U . . .
F2A F 0.515(2) 0.6025(10) 0.577(3) 0.22(2) Uiso 0.55(3) 1 d D . P A 1
C79A C 0.4987(17) 0.5695(7) 0.644(3) 0.109(16) Uiso 0.55(3) 1 d DG . P A 1
C80A C 0.4582(17) 0.5757(7) 0.744(3) 0.076(13) Uiso 0.55(3) 1 d DG . P A 1
H80A H 0.4492 0.6039 0.7725 0.091 Uiso 0.55(3) 1 calc R U P A 1
C81A C 0.4307(16) 0.5405(10) 0.802(3) 0.063(12) Uiso 0.55(3) 1 d DG . P A 1
H81A H 0.4030 0.5447 0.8706 0.075 Uiso 0.55(3) 1 calc R U P A 1
C82A C 0.4439(19) 0.4991(8) 0.761(4) 0.13(2) Uiso 0.55(3) 1 d DG . P A 1
H82A H 0.4251 0.4751 0.8005 0.155 Uiso 0.55(3) 1 calc R U P A 1
C83A C 0.4844(19) 0.4930(6) 0.661(4) 0.114(18) Uiso 0.55(3) 1 d DG . P A 1
H83A H 0.4934 0.4647 0.6324 0.137 Uiso 0.55(3) 1 calc R U P A 1
C84A C 0.5119(16) 0.5282(9) 0.603(3) 0.078(13) Uiso 0.55(3) 1 d DG . P A 1
H84A H 0.5396 0.5240 0.5343 0.094 Uiso 0.55(3) 1 calc R U P A 1
F2B F 0.5470(17) 0.5646(12) 0.520(3) 0.17(2) Uiso 0.45(3) 1 d D . P A 2
C79B C 0.5097(18) 0.5515(8) 0.607(3) 0.072(16) Uiso 0.45(3) 1 d DG . P A 2
C80B C 0.4819(19) 0.5815(6) 0.686(3) 0.058(14) Uiso 0.45(3) 1 d DG . P A 2
H80B H 0.4891 0.6113 0.6731 0.070 Uiso 0.45(3) 1 calc R U P A 2
C81B C 0.444(2) 0.5679(11) 0.783(3) 0.077(16) Uiso 0.45(3) 1 d DG . P A 2
H81B H 0.4247 0.5884 0.8368 0.092 Uiso 0.45(3) 1 calc R U P A 2
C82B C 0.433(2) 0.5243(12) 0.802(3) 0.12(3) Uiso 0.45(3) 1 d DG . P A 2
H82B H 0.4071 0.5150 0.8683 0.149 Uiso 0.45(3) 1 calc R U P A 2
C83B C 0.461(2) 0.4943(8) 0.723(4) 0.058(14) Uiso 0.45(3) 1 d DG . P A 2
H83B H 0.4539 0.4645 0.7360 0.069 Uiso 0.45(3) 1 calc R U P A 2
C84B C 0.4993(17) 0.5079(7) 0.626(3) 0.045(11) Uiso 0.45(3) 1 d DG . P A 2
H84B H 0.5182 0.4874 0.5723 0.054 Uiso 0.45(3) 1 calc R U P 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'
Sn Sn -0.6537 1.4246 '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'
F F 0.0171 0.0103 '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
N2 Bi1 N1 77.7(4) . .
N2 Bi1 C49 100.8(4) . .
N1 Bi1 C49 96.5(4) . .
N2 Bi1 C44 78.2(4) . .
N1 Bi1 C44 108.4(4) . .
C49 Bi1 C44 28.7(4) . .
N2 Bi1 Sn2 39.2(3) . .
N1 Bi1 Sn2 39.0(3) . .
C49 Bi1 Sn2 106.2(3) . .
C44 Bi1 Sn2 98.8(3) . .
N1 Sn2 N2 77.9(4) . .
N1 Sn2 Cl3 110.9(3) . .
N2 Sn2 Cl3 104.2(3) . .
N1 Sn2 Cl1 149.7(3) . .
N2 Sn2 Cl1 94.4(3) . .
Cl3 Sn2 Cl1 99.41(17) . .
N1 Sn2 Cl2 88.5(3) . .
N2 Sn2 Cl2 155.1(3) . .
Cl3 Sn2 Cl2 100.13(14) . .
Cl1 Sn2 Cl2 86.88(14) . .
N1 Sn2 Bi1 39.9(3) . .
N2 Sn2 Bi1 38.6(3) . .
Cl3 Sn2 Bi1 117.78(10) . .
Cl1 Sn2 Bi1 123.39(11) . .
Cl2 Sn2 Bi1 122.74(9) . .
C1 N1 Sn2 128.1(8) . .
C1 N1 Bi1 128.1(8) . .
Sn2 N1 Bi1 101.1(4) . .
C37 N2 Bi1 126.6(9) . .
C37 N2 Sn2 127.3(9) . .
Bi1 N2 Sn2 102.2(4) . .
C2 C1 C6 118.5(12) . .
C2 C1 N1 123.8(12) . .
C6 C1 N1 117.6(13) . .
C1 C2 C3 121.3(13) . .
C1 C2 C7 119.3(12) . .
C3 C2 C7 119.2(13) . .
C4 C3 C2 120.9(14) . .
C4 C3 H3 119.6 . .
C2 C3 H3 119.6 . .
C5 C4 C3 118.5(13) . .
C5 C4 C20 120.8(14) . .
C3 C4 C20 120.7(15) . .
C4 C5 C6 120.9(14) . .
C4 C5 H5 119.5 . .
C6 C5 H5 119.5 . .
C1 C6 C5 119.4(13) . .
C1 C6 C24 123.4(12) . .
C5 C6 C24 117.1(12) . .
C2 C7 C14 113.9(12) . .
C2 C7 C8 112.1(12) . .
C14 C7 C8 111.8(12) . .
C2 C7 H7 106.1 . .
C14 C7 H7 106.1 . .
C8 C7 H7 106.1 . .
C13 C8 C9 118.7(14) . .
C13 C8 C7 121.5(12) . .
C9 C8 C7 119.8(13) . .
C10 C9 C8 121.4(15) . .
C10 C9 H9 119.3 . .
C8 C9 H9 119.3 . .
C9 C10 C11 120.3(15) . .
C9 C10 H10 119.8 . .
C11 C10 H10 119.8 . .
C10 C11 C12 119.2(14) . .
C10 C11 H11 120.4 . .
C12 C11 H11 120.4 . .
C37 C42 C41 118.1(13) . .
C37 C42 C60 122.8(12) . .
C41 C42 C60 118.8(11) . .
C13 C12 C11 120.0(14) . .
C13 C12 H12 120.0 . .
C11 C12 H12 120.0 . .
C8 C13 C12 120.4(14) . .
C8 C13 H13 119.8 . .
C12 C13 H13 119.8 . .
C15 C14 C19 119.4(16) . .
C15 C14 C7 122.0(16) . .
C19 C14 C7 118.6(15) . .
C14 C15 C16 119.5(18) . .
C14 C15 H15 120.3 . .
C16 C15 H15 120.3 . .
C17 C16 C15 119(2) . .
C17 C16 H16 120.5 . .
C15 C16 H16 120.5 . .
C18 C17 C16 118(2) . .
C18 C17 H17 121.2 . .
C16 C17 H17 121.2 . .
C17 C18 C19 126(2) . .
C17 C18 H18 117.0 . .
C19 C18 H18 117.0 . .
C18 C19 C14 118.4(18) . .
C18 C19 H19 120.8 . .
C14 C19 H19 120.8 . .
C23 C20 C4 113.5(15) . .
C23 C20 C21 112.1(17) . .
C4 C20 C21 106.7(12) . .
C23 C20 C22 108.7(14) . .
C4 C20 C22 111.4(13) . .
C21 C20 C22 104.2(16) . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C20 C23 H23A 109.5 . .
C20 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C20 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C6 C24 C25 113.9(12) . .
C6 C24 C31 113.7(11) . .
C25 C24 C31 110.2(11) . .
C6 C24 H24 106.2 . .
C25 C24 H24 106.2 . .
C31 C24 H24 106.2 . .
C30 C25 C26 117.4(15) . .
C30 C25 C24 123.7(15) . .
C26 C25 C24 118.9(13) . .
C27 C26 C25 122.9(15) . .
C27 C26 H26 118.6 . .
C25 C26 H26 118.6 . .
C28 C27 C26 118.8(17) . .
C28 C27 H27 120.6 . .
C26 C27 H27 120.6 . .
C27 C28 C29 120.7(17) . .
C27 C28 H28 119.7 . .
C29 C28 H28 119.7 . .
C28 C29 C30 122.1(17) . .
C28 C29 H29 119.0 . .
C30 C29 H29 119.0 . .
C25 C30 C29 118.0(17) . .
C25 C30 H30 121.0 . .
C29 C30 H30 121.0 . .
C36 C31 C32 119.2(14) . .
C36 C31 C24 123.5(13) . .
C32 C31 C24 117.2(13) . .
C33 C32 C31 118.4(15) . .
C33 C32 H32 120.8 . .
C31 C32 H32 120.8 . .
C34 C33 C32 122.9(16) . .
C34 C33 H33 118.6 . .
C32 C33 H33 118.6 . .
C33 C34 C35 117.9(15) . .
C33 C34 H34 121.1 . .
C35 C34 H34 121.1 . .
C34 C35 C36 120.2(15) . .
C34 C35 H35 119.9 . .
C36 C35 H35 119.9 . .
C31 C36 C35 121.3(14) . .
C31 C36 H36 119.4 . .
C35 C36 H36 119.4 . .
C42 C37 C38 118.8(13) . .
C42 C37 N2 120.1(13) . .
C38 C37 N2 121.0(12) . .
C39 C38 C37 120.7(13) . .
C39 C38 C43 119.4(13) . .
C37 C38 C43 119.5(12) . .
C38 C39 C40 123.2(14) . .
C38 C39 H39 118.4 . .
C40 C39 H39 118.4 . .
C41 C40 C39 115.3(12) . .
C41 C40 C56 121.9(12) . .
C39 C40 C56 122.7(13) . .
C40 C41 C42 123.4(12) . .
C40 C41 H41 118.3 . .
C42 C41 H41 118.3 . .
C50 C43 C44 111.4(10) . .
C50 C43 C38 116.2(11) . .
C44 C43 C38 109.0(11) . .
C50 C43 H43 106.6 . .
C44 C43 H43 106.6 . .
C38 C43 H43 106.6 . .
C45 C44 C49 116.0(13) . .
C45 C44 C43 125.7(12) . .
C49 C44 C43 118.3(13) . .
C45 C44 Bi1 91.8(9) . .
C49 C44 Bi1 74.8(9) . .
C43 C44 Bi1 101.8(8) . .
C46 C45 C44 124.3(13) . .
C46 C45 H45 117.8 . .
C44 C45 H45 117.8 . .
C45 C46 C47 119.5(14) . .
C45 C46 H46 120.3 . .
C47 C46 H46 120.3 . .
C48 C47 C46 119.2(13) . .
C48 C47 H47 120.4 . .
C46 C47 H47 120.4 . .
C47 C48 C49 120.4(13) . .
C47 C48 H48 119.8 . .
C49 C48 H48 119.8 . .
C48 C49 C44 120.4(14) . .
C48 C49 Bi1 89.6(9) . .
C44 C49 Bi1 76.5(8) . .
C48 C49 H49 119.8 . .
C44 C49 H49 119.8 . .
Bi1 C49 H49 104.0 . .
C51 C50 C55 116.6(14) . .
C51 C50 C43 120.8(13) . .
C55 C50 C43 122.3(12) . .
C50 C51 C52 122.1(17) . .
C50 C51 H51 119.0 . .
C52 C51 H51 119.0 . .
C53 C52 C51 120.4(17) . .
C53 C52 H52 119.8 . .
C51 C52 H52 119.8 . .
C52 C53 C54 120.0(15) . .
C52 C53 H53 120.0 . .
C54 C53 H53 120.0 . .
C55 C54 C53 119.3(14) . .
C55 C54 H54 120.3 . .
C53 C54 H54 120.3 . .
C54 C55 C50 121.4(13) . .
C54 C55 H55 119.3 . .
C50 C55 H55 119.3 . .
C40 C56 C58 109.9(11) . .
C40 C56 C59 113.5(12) . .
C58 C56 C59 107.2(12) . .
C40 C56 C57 108.7(11) . .
C58 C56 C57 108.6(13) . .
C59 C56 C57 108.9(12) . .
C56 C57 H57A 109.5 . .
C56 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C56 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C56 C58 H58A 109.5 . .
C56 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C56 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C56 C59 H59A 109.5 . .
C56 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C56 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C42 C60 C61 114.9(12) . .
C42 C60 C67 109.4(14) . .
C61 C60 C67 111.2(13) . .
C42 C60 H60 107.0 . .
C61 C60 H60 107.0 . .
C67 C60 H60 107.0 . .
C66 C61 C62 118.0(18) . .
C66 C61 C60 124.6(19) . .
C62 C61 C60 117.3(16) . .
C61 C62 C63 118.1(19) . .
C61 C62 H62 121.0 . .
C63 C62 H62 121.0 . .
C64 C63 C62 121(2) . .
C64 C63 H63 119.5 . .
C62 C63 H63 119.5 . .
C65 C64 C63 119(3) . .
C65 C64 H64 120.3 . .
C63 C64 H64 120.3 . .
C64 C65 C66 123(2) . .
C64 C65 H65 118.5 . .
C66 C65 H65 118.5 . .
C61 C66 C65 120(2) . .
C61 C66 H66 119.8 . .
C65 C66 H66 119.8 . .
C68 C67 C72 117(2) . .
C68 C67 C60 122.3(15) . .
C72 C67 C60 120.1(19) . .
C67 C68 C69 119.6(19) . .
C67 C68 H68 120.2 . .
C69 C68 H68 120.2 . .
C70 C69 C68 118.0(19) . .
C70 C69 H69 121.0 . .
C68 C69 H69 121.0 . .
C71 C70 C69 122.3(18) . .
C71 C70 H70 118.9 . .
C69 C70 H70 118.9 . .
C70 C71 C72 120.9(19) . .
C70 C71 H71 119.6 . .
C72 C71 H71 119.6 . .
C71 C72 C67 122(2) . .
C71 C72 H72 119.1 . .
C67 C72 H72 119.1 . .
F1 C73 C74 116.9(10) . .
F1 C73 C78 123.0(10) . .
C74 C73 C78 120.0 . .
C73 C74 C75 120.0 . .
C73 C74 H74 120.0 . .
C75 C74 H74 120.0 . .
C76 C75 C74 120.0 . .
C76 C75 H75 120.0 . .
C74 C75 H75 120.0 . .
C77 C76 C75 120.0 . .
C77 C76 H76 120.0 . .
C75 C76 H76 120.0 . .
C76 C77 C78 120.0 . .
C76 C77 H77 120.0 . .
C78 C77 H77 120.0 . .
C77 C78 C73 120.0 . .
C77 C78 H78 120.0 . .
C73 C78 H78 120.0 . .
F2A C79A C80A 119.0(7) . .
F2A C79A C84A 119.9(7) . .
C80A C79A C84A 120.0 . .
C81A C80A C79A 120.0 . .
C81A C80A H80A 120.0 . .
C79A C80A H80A 120.0 . .
C82A C81A C80A 120.0 . .
C82A C81A H81A 120.0 . .
C80A C81A H81A 120.0 . .
C83A C82A C81A 120.0 . .
C83A C82A H82A 120.0 . .
C81A C82A H82A 120.0 . .
C82A C83A C84A 120.0 . .
C82A C83A H83A 120.0 . .
C84A C83A H83A 120.0 . .
C83A C84A C79A 120.0 . .
C83A C84A H84A 120.0 . .
C79A C84A H84A 120.0 . .
F2B C79B C80B 119.4(14) . .
F2B C79B C84B 120.6(14) . .
C80B C79B C84B 120.0 . .
C81B C80B C79B 120.0 . .
C81B C80B H80B 120.0 . .
C79B C80B H80B 120.0 . .
C80B C81B C82B 120.0 . .
C80B C81B H81B 120.0 . .
C82B C81B H81B 120.0 . .
C83B C82B C81B 120.0 . .
C83B C82B H82B 120.0 . .
C81B C82B H82B 120.0 . .
C82B C83B C84B 120.0 . .
C82B C83B H83B 120.0 . .
C84B C83B H83B 120.0 . .
C83B C84B C79B 120.0 . .
C83B C84B H84B 120.0 . .
C79B C84B H84B 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Bi1 N2 2.080(11) .
Bi1 N1 2.131(11) .
Bi1 C49 2.848(14) .
Bi1 C44 2.870(15) .
Bi1 Sn2 3.2604(11) .
Sn2 N1 2.093(10) .
Sn2 N2 2.110(11) .
Sn2 Cl3 2.347(4) .
Sn2 Cl1 2.380(4) .
Sn2 Cl2 2.413(4) .
N1 C1 1.431(15) .
N2 C37 1.430(15) .
C1 C2 1.380(18) .
C1 C6 1.414(18) .
C2 C3 1.396(16) .
C2 C7 1.520(18) .
C3 C4 1.392(19) .
C3 H3 0.9500 .
C4 C5 1.39(2) .
C4 C20 1.543(19) .
C5 C6 1.420(17) .
C5 H5 0.9500 .
C6 C24 1.515(19) .
C7 C14 1.522(19) .
C7 C8 1.55(2) .
C7 H7 1.0000 .
C8 C13 1.380(19) .
C8 C9 1.393(17) .
C9 C10 1.361(18) .
C9 H9 0.9500 .
C10 C11 1.38(2) .
C10 H10 0.9500 .
C11 C12 1.397(19) .
C11 H11 0.9500 .
C42 C37 1.371(16) .
C42 C41 1.436(17) .
C42 C60 1.516(18) .
C12 C13 1.389(19) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 C15 1.36(2) .
C14 C19 1.37(2) .
C15 C16 1.42(3) .
C15 H15 0.9500 .
C16 C17 1.40(3) .
C16 H16 0.9500 .
C17 C18 1.28(3) .
C17 H17 0.9500 .
C18 C19 1.36(2) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C20 C23 1.50(2) .
C20 C21 1.56(2) .
C20 C22 1.56(2) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 C25 1.52(2) .
C24 C31 1.545(18) .
C24 H24 1.0000 .
C25 C30 1.386(19) .
C25 C26 1.41(2) .
C26 C27 1.37(2) .
C26 H26 0.9500 .
C27 C28 1.35(2) .
C27 H27 0.9500 .
C28 C29 1.35(2) .
C28 H28 0.9500 .
C29 C30 1.41(2) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C36 1.36(2) .
C31 C32 1.404(18) .
C32 C33 1.378(19) .
C32 H32 0.9500 .
C33 C34 1.38(2) .
C33 H33 0.9500 .
C34 C35 1.38(2) .
C34 H34 0.9500 .
C35 C36 1.391(19) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 C38 1.395(19) .
C38 C39 1.356(18) .
C38 C43 1.556(17) .
C39 C40 1.397(17) .
C39 H39 0.9500 .
C40 C41 1.362(19) .
C40 C56 1.520(18) .
C41 H41 0.9500 .
C43 C50 1.508(19) .
C43 C44 1.531(17) .
C43 H43 1.0000 .
C44 C45 1.376(17) .
C44 C49 1.416(18) .
C45 C46 1.365(18) .
C45 H45 0.9500 .
C46 C47 1.391(19) .
C46 H46 0.9500 .
C47 C48 1.377(18) .
C47 H47 0.9500 .
C48 C49 1.411(19) .
C48 H48 0.9500 .
C49 H49 0.9500 .
C50 C51 1.371(19) .
C50 C55 1.390(17) .
C51 C52 1.376(18) .
C51 H51 0.9500 .
C52 C53 1.34(2) .
C52 H52 0.9500 .
C53 C54 1.381(18) .
C53 H53 0.9500 .
C54 C55 1.38(2) .
C54 H54 0.9500 .
C55 H55 0.9500 .
C56 C58 1.526(19) .
C56 C59 1.529(17) .
C56 C57 1.532(18) .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C60 C61 1.52(2) .
C60 C67 1.54(3) .
C60 H60 1.0000 .
C61 C66 1.37(2) .
C61 C62 1.40(2) .
C62 C63 1.43(2) .
C62 H62 0.9500 .
C63 C64 1.35(3) .
C63 H63 0.9500 .
C64 C65 1.31(3) .
C64 H64 0.9500 .
C65 C66 1.38(3) .
C65 H65 0.9500 .
C66 H66 0.9500 .
C67 C68 1.37(2) .
C67 C72 1.38(2) .
C68 C69 1.45(3) .
C68 H68 0.9500 .
C69 C70 1.35(3) .
C69 H69 0.9500 .
C70 C71 1.31(3) .
C70 H70 0.9500 .
C71 C72 1.36(3) .
C71 H71 0.9500 .
C72 H72 0.9500 .
F1 C73 1.304(15) .
C73 C74 1.3900 .
C73 C78 1.3900 .
C74 C75 1.3900 .
C74 H74 0.9500 .
C75 C76 1.3900 .
C75 H75 0.9500 .
C76 C77 1.3900 .
C76 H76 0.9500 .
C77 C78 1.3900 .
C77 H77 0.9500 .
C78 H78 0.9500 .
F2A C79A 1.300(17) .
C79A C80A 1.3900 .
C79A C84A 1.3900 .
C80A C81A 1.3900 .
C80A H80A 0.9500 .
C81A C82A 1.3900 .
C81A H81A 0.9500 .
C82A C83A 1.3900 .
C82A H82A 0.9500 .
C83A C84A 1.3900 .
C83A H83A 0.9500 .
C84A H84A 0.9500 .
F2B C79B 1.297(17) .
C79B C80B 1.3900 .
C79B C84B 1.3900 .
C80B C81B 1.3900 .
C80B H80B 0.9500 .
C81B C82B 1.3900 .
C81B H81B 0.9500 .
C82B C83B 1.3900 .
C82B H82B 0.9500 .
C83B C84B 1.3900 .
C83B H83B 0.9500 .
C84B H84B 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
Sn2 N1 C1 C2 -94.0(14) . . . .
Bi1 N1 C1 C2 63.5(17) . . . .
Sn2 N1 C1 C6 81.0(14) . . . .
Bi1 N1 C1 C6 -121.5(11) . . . .
C6 C1 C2 C3 8(2) . . . .
N1 C1 C2 C3 -177.4(12) . . . .
C6 C1 C2 C7 -177.2(12) . . . .
N1 C1 C2 C7 -2(2) . . . .
C1 C2 C3 C4 -5(2) . . . .
C7 C2 C3 C4 -179.6(12) . . . .
C2 C3 C4 C5 -1(2) . . . .
C2 C3 C4 C20 -179.4(13) . . . .
C3 C4 C5 C6 3(2) . . . .
C20 C4 C5 C6 -178.5(12) . . . .
C2 C1 C6 C5 -5.4(18) . . . .
N1 C1 C6 C5 179.4(11) . . . .
C2 C1 C6 C24 177.9(12) . . . .
N1 C1 C6 C24 2.6(18) . . . .
C4 C5 C6 C1 0.0(19) . . . .
C4 C5 C6 C24 177.0(12) . . . .
C1 C2 C7 C14 161.6(13) . . . .
C3 C2 C7 C14 -23.2(19) . . . .
C1 C2 C7 C8 -70.2(16) . . . .
C3 C2 C7 C8 105.1(15) . . . .
C2 C7 C8 C13 -25.8(18) . . . .
C14 C7 C8 C13 103.5(15) . . . .
C2 C7 C8 C9 152.1(13) . . . .
C14 C7 C8 C9 -78.5(15) . . . .
C13 C8 C9 C10 0(2) . . . .
C7 C8 C9 C10 -178.2(14) . . . .
C8 C9 C10 C11 1(2) . . . .
C9 C10 C11 C12 -2(2) . . . .
C10 C11 C12 C13 2(2) . . . .
C9 C8 C13 C12 1(2) . . . .
C7 C8 C13 C12 178.6(13) . . . .
C11 C12 C13 C8 -2(2) . . . .
C2 C7 C14 C15 99.1(17) . . . .
C8 C7 C14 C15 -29.2(19) . . . .
C2 C7 C14 C19 -81.3(16) . . . .
C8 C7 C14 C19 150.4(13) . . . .
C19 C14 C15 C16 4(3) . . . .
C7 C14 C15 C16 -176.2(15) . . . .
C14 C15 C16 C17 -4(3) . . . .
C15 C16 C17 C18 2(3) . . . .
C16 C17 C18 C19 1(3) . . . .
C17 C18 C19 C14 -1(3) . . . .
C15 C14 C19 C18 -1(2) . . . .
C7 C14 C19 C18 179.0(14) . . . .
C5 C4 C20 C23 -21(2) . . . .
C3 C4 C20 C23 157.5(17) . . . .
C5 C4 C20 C21 103.1(18) . . . .
C3 C4 C20 C21 -79(2) . . . .
C5 C4 C20 C22 -143.9(15) . . . .
C3 C4 C20 C22 34(2) . . . .
C1 C6 C24 C25 92.4(15) . . . .
C5 C6 C24 C25 -84.4(14) . . . .
C1 C6 C24 C31 -140.3(12) . . . .
C5 C6 C24 C31 42.9(16) . . . .
C6 C24 C25 C30 20.6(19) . . . .
C31 C24 C25 C30 -108.5(16) . . . .
C6 C24 C25 C26 -160.8(13) . . . .
C31 C24 C25 C26 70.2(16) . . . .
C30 C25 C26 C27 0(2) . . . .
C24 C25 C26 C27 -179.2(13) . . . .
C25 C26 C27 C28 3(2) . . . .
C26 C27 C28 C29 -5(3) . . . .
C27 C28 C29 C30 5(3) . . . .
C26 C25 C30 C29 0(2) . . . .
C24 C25 C30 C29 179.2(13) . . . .
C28 C29 C30 C25 -3(3) . . . .
C6 C24 C31 C36 -116.2(16) . . . .
C25 C24 C31 C36 13(2) . . . .
C6 C24 C31 C32 62.8(18) . . . .
C25 C24 C31 C32 -168.0(14) . . . .
C36 C31 C32 C33 -3(2) . . . .
C24 C31 C32 C33 178.2(14) . . . .
C31 C32 C33 C34 1(3) . . . .
C32 C33 C34 C35 -1(3) . . . .
C33 C34 C35 C36 2(3) . . . .
C32 C31 C36 C35 4(3) . . . .
C24 C31 C36 C35 -177.3(15) . . . .
C34 C35 C36 C31 -3(3) . . . .
C41 C42 C37 C38 7.2(19) . . . .
C60 C42 C37 C38 -166.3(13) . . . .
C41 C42 C37 N2 -175.1(11) . . . .
C60 C42 C37 N2 11(2) . . . .
Bi1 N2 C37 C42 -109.4(12) . . . .
Sn2 N2 C37 C42 96.9(14) . . . .
Bi1 N2 C37 C38 68.2(15) . . . .
Sn2 N2 C37 C38 -85.5(13) . . . .
C42 C37 C38 C39 -4.9(19) . . . .
N2 C37 C38 C39 177.5(12) . . . .
C42 C37 C38 C43 167.4(12) . . . .
N2 C37 C38 C43 -10.2(17) . . . .
C37 C38 C39 C40 -1(2) . . . .
C43 C38 C39 C40 -173.4(12) . . . .
C38 C39 C40 C41 4(2) . . . .
C38 C39 C40 C56 -178.9(12) . . . .
C39 C40 C41 C42 -1.5(19) . . . .
C56 C40 C41 C42 -178.5(13) . . . .
C37 C42 C41 C40 -4(2) . . . .
C60 C42 C41 C40 169.6(13) . . . .
C39 C38 C43 C50 -21.0(17) . . . .
C37 C38 C43 C50 166.6(11) . . . .
C39 C38 C43 C44 105.7(13) . . . .
C37 C38 C43 C44 -66.7(14) . . . .
C50 C43 C44 C45 99.4(17) . . . .
C38 C43 C44 C45 -30.1(18) . . . .
C50 C43 C44 C49 -80.7(15) . . . .
C38 C43 C44 C49 149.8(13) . . . .
C50 C43 C44 Bi1 -159.6(8) . . . .
C38 C43 C44 Bi1 70.9(10) . . . .
C49 C44 C45 C46 -2(2) . . . .
C43 C44 C45 C46 177.9(14) . . . .
Bi1 C44 C45 C46 72.0(16) . . . .
C44 C45 C46 C47 1(3) . . . .
C45 C46 C47 C48 0(2) . . . .
C46 C47 C48 C49 2(2) . . . .
C47 C48 C49 C44 -3(2) . . . .
C47 C48 C49 Bi1 -77.1(14) . . . .
C45 C44 C49 C48 3(2) . . . .
C43 C44 C49 C48 -176.8(12) . . . .
Bi1 C44 C49 C48 -81.5(13) . . . .
C45 C44 C49 Bi1 84.5(13) . . . .
C43 C44 C49 Bi1 -95.4(11) . . . .
C44 C43 C50 C51 141.1(13) . . . .
C38 C43 C50 C51 -93.4(15) . . . .
C44 C43 C50 C55 -32.6(17) . . . .
C38 C43 C50 C55 93.0(15) . . . .
C55 C50 C51 C52 0(2) . . . .
C43 C50 C51 C52 -173.5(12) . . . .
C50 C51 C52 C53 -2(2) . . . .
C51 C52 C53 C54 1(2) . . . .
C52 C53 C54 C55 2(2) . . . .
C53 C54 C55 C50 -3(2) . . . .
C51 C50 C55 C54 2(2) . . . .
C43 C50 C55 C54 175.9(13) . . . .
C41 C40 C56 C58 -127.9(14) . . . .
C39 C40 C56 C58 55.3(17) . . . .
C41 C40 C56 C59 -8.0(18) . . . .
C39 C40 C56 C59 175.3(13) . . . .
C41 C40 C56 C57 113.4(14) . . . .
C39 C40 C56 C57 -63.4(17) . . . .
C37 C42 C60 C61 -155.7(14) . . . .
C41 C42 C60 C61 31(2) . . . .
C37 C42 C60 C67 78.5(17) . . . .
C41 C42 C60 C67 -95.0(14) . . . .
C42 C60 C61 C66 -105(2) . . . .
C67 C60 C61 C66 20(2) . . . .
C42 C60 C61 C62 74(2) . . . .
C67 C60 C61 C62 -161.7(16) . . . .
C66 C61 C62 C63 -3(3) . . . .
C60 C61 C62 C63 178.2(15) . . . .
C61 C62 C63 C64 4(3) . . . .
C62 C63 C64 C65 -2(4) . . . .
C63 C64 C65 C66 -1(5) . . . .
C62 C61 C66 C65 0(3) . . . .
C60 C61 C66 C65 178.4(19) . . . .
C64 C65 C66 C61 2(4) . . . .
C42 C60 C67 C68 20.4(16) . . . .
C61 C60 C67 C68 -107.4(18) . . . .
C42 C60 C67 C72 -164.5(11) . . . .
C61 C60 C67 C72 67.6(17) . . . .
C72 C67 C68 C69 1(3) . . . .
C60 C67 C68 C69 175.8(17) . . . .
C67 C68 C69 C70 -2(3) . . . .
C68 C69 C70 C71 3(3) . . . .
C69 C70 C71 C72 -1(3) . . . .
C70 C71 C72 C67 -1(3) . . . .
C68 C67 C72 C71 1(2) . . . .
C60 C67 C72 C71 -174.4(14) . . . .
F1 C73 C74 C75 176.1(14) . . . .
C78 C73 C74 C75 0.0 . . . .
C73 C74 C75 C76 0.0 . . . .
C74 C75 C76 C77 0.0 . . . .
C75 C76 C77 C78 0.0 . . . .
C76 C77 C78 C73 0.0 . . . .
F1 C73 C78 C77 -175.9(15) . . . .
C74 C73 C78 C77 0.0 . . . .
F2A C79A C80A C81A 168(4) . . . .
C84A C79A C80A C81A 0.0 . . . .
C79A C80A C81A C82A 0.0 . . . .
C80A C81A C82A C83A 0.0 . . . .
C81A C82A C83A C84A 0.0 . . . .
C82A C83A C84A C79A 0.0 . . . .
F2A C79A C84A C83A -168(4) . . . .
C80A C79A C84A C83A 0.0 . . . .
F2B C79B C80B C81B -178(4) . . . .
C84B C79B C80B C81B 0.0 . . . .
C79B C80B C81B C82B 0.0 . . . .
C80B C81B C82B C83B 0.0 . . . .
C81B C82B C83B C84B 0.0 . . . .
C82B C83B C84B C79B 0.0 . . . .
F2B C79B C84B C83B 178(4) . . . .
C80B C79B C84B C83B 0.0 . . . .
