# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2010

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Braunschweig, Holger'
_publ_contact_author_email       h.braunschweig@mail.uni-wuerzburg.de

_publ_section_title              
;
Oxidative Addition of the Bismuth-chloride Bond:
Synthesis and Structure of trans-[PtCl(PCy3)2{BiCl2}]
;
loop_
_publ_author_name
H.Braunschweig
K.Schwab
P.Brenner
K.Kraft

# Attachment '- KG137.cif'

data_KG137
_database_code_depnum_ccdc_archive 'CCDC 771086'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            
;
?
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H66 Bi Cl3 P2 Pt'
_chemical_formula_sum            'C36 H66 Bi Cl3 P2 Pt'
_chemical_formula_weight         1071.25

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'
P P 0.1023 0.0942 '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'
Pt Pt -1.7033 8.3905 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1 '
_symmetry_space_group_name_Hall  '-P 1 '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.537(3)
_cell_length_b                   13.365(3)
_cell_length_c                   13.928(4)
_cell_angle_alpha                67.172(3)
_cell_angle_beta                 73.762(3)
_cell_angle_gamma                70.305(3)
_cell_volume                     1994.9(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8087
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      28.33

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1048
_exptl_absorpt_coefficient_mu    8.212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.186
_exptl_absorpt_correction_T_max  0.373
_exptl_absorpt_process_details   'SadAbs-2008/1 (Bruker, 2008)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            39670
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_theta_max         28.33
_reflns_number_total             9891
_reflns_number_gt                9104
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Smart-NT v. 5.63'
_computing_cell_refinement       'Saint-NT v. 7.23'
_computing_data_reduction        'Saint-NT v. 7.23'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP in ShelxTL-97'
_computing_publication_material  'XP in ShelxTL-97'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0336P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9891
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0212
_refine_ls_wR_factor_ref         0.0694
_refine_ls_wR_factor_gt          0.0557
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_restrained_S_all      1.155
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Bi1 Bi 0.166563(9) 0.037916(10) 0.482690(8) 0.02189(4) Uani 1 1 d . . .
C11 C 0.3045(2) -0.2099(3) 0.3006(2) 0.0233(6) Uani 1 1 d . . .
H11A H 0.2654 -0.2508 0.3689 0.028 Uiso 1 1 calc R . .
C12 C 0.2114(3) -0.1444(3) 0.2315(3) 0.0315(7) Uani 1 1 d . . .
H12A H 0.1559 -0.0879 0.2605 0.038 Uiso 1 1 calc R . .
H12B H 0.2461 -0.1062 0.1608 0.038 Uiso 1 1 calc R . .
C13 C 0.1500(3) -0.2226(3) 0.2261(3) 0.0412(9) Uani 1 1 d . . .
H13A H 0.1121 -0.2581 0.2964 0.049 Uiso 1 1 calc R . .
H13B H 0.0916 -0.1793 0.1818 0.049 Uiso 1 1 calc R . .
C14 C 0.2353(4) -0.3124(3) 0.1810(3) 0.0462(10) Uani 1 1 d . . .
H14A H 0.2685 -0.2773 0.1086 0.055 Uiso 1 1 calc R . .
H14B H 0.1957 -0.3634 0.1810 0.055 Uiso 1 1 calc R . .
C15 C 0.3308(3) -0.3781(3) 0.2473(4) 0.0469(10) Uani 1 1 d . . .
H15A H 0.3867 -0.4319 0.2154 0.056 Uiso 1 1 calc R . .
H15B H 0.2982 -0.4196 0.3176 0.056 Uiso 1 1 calc R . .
C16 C 0.3914(3) -0.3005(3) 0.2562(3) 0.0365(8) Uani 1 1 d . . .
H16A H 0.4480 -0.3445 0.3022 0.044 Uiso 1 1 calc R . .
H16B H 0.4314 -0.2650 0.1869 0.044 Uiso 1 1 calc R . .
C21 C 0.5127(2) -0.1158(3) 0.2521(2) 0.0221(6) Uani 1 1 d . . .
H21A H 0.5056 -0.1026 0.1796 0.027 Uiso 1 1 calc R . .
C22 C 0.6150(2) -0.2193(3) 0.2766(2) 0.0259(6) Uani 1 1 d . . .
H22A H 0.5951 -0.2856 0.2822 0.031 Uiso 1 1 calc R . .
H22B H 0.6349 -0.2311 0.3434 0.031 Uiso 1 1 calc R . .
C23 C 0.7177(3) -0.1994(3) 0.1870(3) 0.0330(7) Uani 1 1 d . . .
H23A H 0.7832 -0.2638 0.2024 0.040 Uiso 1 1 calc R . .
H23B H 0.6985 -0.1925 0.1215 0.040 Uiso 1 1 calc R . .
C24 C 0.7503(3) -0.0940(3) 0.1727(3) 0.0386(8) Uani 1 1 d . . .
H24A H 0.7792 -0.1047 0.2346 0.046 Uiso 1 1 calc R . .
H24B H 0.8113 -0.0815 0.1121 0.046 Uiso 1 1 calc R . .
C25 C 0.6487(3) 0.0081(3) 0.1565(3) 0.0331(7) Uani 1 1 d . . .
H25A H 0.6259 0.0251 0.0896 0.040 Uiso 1 1 calc R . .
H25B H 0.6704 0.0724 0.1538 0.040 Uiso 1 1 calc R . .
C26 C 0.5476(3) -0.0127(3) 0.2462(2) 0.0253(6) Uani 1 1 d . . .
H26A H 0.4828 0.0531 0.2343 0.030 Uiso 1 1 calc R . .
H26B H 0.5689 -0.0259 0.3127 0.030 Uiso 1 1 calc R . .
C31 C 0.3796(3) -0.1914(3) 0.4721(2) 0.0234(6) Uani 1 1 d . . .
H31A H 0.3008 -0.1783 0.5113 0.028 Uiso 1 1 calc R . .
C32 C 0.4430(3) -0.1368(3) 0.5096(2) 0.0249(6) Uani 1 1 d . . .
H32A H 0.5223 -0.1478 0.4736 0.030 Uiso 1 1 calc R . .
H32B H 0.4077 -0.0566 0.4905 0.030 Uiso 1 1 calc R . .
C33 C 0.4406(3) -0.1857(3) 0.6287(3) 0.0387(8) Uani 1 1 d . . .
H33A H 0.4868 -0.1533 0.6480 0.046 Uiso 1 1 calc R . .
H33B H 0.3622 -0.1659 0.6650 0.046 Uiso 1 1 calc R . .
C34 C 0.4867(4) -0.3131(3) 0.6642(3) 0.0435(9) Uani 1 1 d . . .
H34A H 0.4785 -0.3423 0.7406 0.052 Uiso 1 1 calc R . .
H34B H 0.5678 -0.3328 0.6350 0.052 Uiso 1 1 calc R . .
C35 C 0.4218(3) -0.3665(3) 0.6277(3) 0.0405(9) Uani 1 1 d . . .
H35A H 0.3419 -0.3522 0.6618 0.049 Uiso 1 1 calc R . .
H35B H 0.4545 -0.4472 0.6488 0.049 Uiso 1 1 calc R . .
C36 C 0.4284(3) -0.3193(3) 0.5076(3) 0.0296(7) Uani 1 1 d . . .
H36A H 0.3851 -0.3532 0.4868 0.036 Uiso 1 1 calc R . .
H36B H 0.5079 -0.3379 0.4733 0.036 Uiso 1 1 calc R . .
C41 C 0.0270(2) 0.2432(3) 0.1456(2) 0.0212(6) Uani 1 1 d . . .
H41A H -0.0283 0.3172 0.1301 0.025 Uiso 1 1 calc R . .
C42 C -0.0393(3) 0.1585(3) 0.2260(3) 0.0271(7) Uani 1 1 d . . .
H42A H 0.0140 0.0849 0.2465 0.033 Uiso 1 1 calc R . .
H42B H -0.0734 0.1805 0.2888 0.033 Uiso 1 1 calc R . .
C43 C -0.1338(3) 0.1511(3) 0.1815(3) 0.0344(8) Uani 1 1 d . . .
H43A H -0.1681 0.0916 0.2321 0.041 Uiso 1 1 calc R . .
H43B H -0.1934 0.2212 0.1712 0.041 Uiso 1 1 calc R . .
C44 C -0.0871(3) 0.1280(3) 0.0770(3) 0.0396(9) Uani 1 1 d . . .
H44A H -0.0340 0.0539 0.0885 0.048 Uiso 1 1 calc R . .
H44B H -0.1500 0.1290 0.0486 0.048 Uiso 1 1 calc R . .
C45 C -0.0260(3) 0.2154(3) -0.0015(3) 0.0337(8) Uani 1 1 d . . .
H45A H -0.0802 0.2889 -0.0162 0.040 Uiso 1 1 calc R . .
H45B H 0.0042 0.1987 -0.0673 0.040 Uiso 1 1 calc R . .
C46 C 0.0727(3) 0.2171(3) 0.0419(3) 0.0303(7) Uani 1 1 d . . .
H46A H 0.1287 0.1446 0.0537 0.036 Uiso 1 1 calc R . .
H46B H 0.1107 0.2736 -0.0093 0.036 Uiso 1 1 calc R . .
C51 C 0.0547(2) 0.3425(3) 0.2896(2) 0.0234(6) Uani 1 1 d . . .
H51A H 0.0358 0.2910 0.3607 0.028 Uiso 1 1 calc R . .
C52 C -0.0612(3) 0.4202(3) 0.2588(3) 0.0313(7) Uani 1 1 d . . .
H52A H -0.0483 0.4724 0.1879 0.038 Uiso 1 1 calc R . .
H52B H -0.1083 0.3756 0.2588 0.038 Uiso 1 1 calc R . .
C53 C -0.1249(3) 0.4860(3) 0.3360(3) 0.0420(9) Uani 1 1 d . . .
H53A H -0.1952 0.5377 0.3121 0.050 Uiso 1 1 calc R . .
H53B H -0.1458 0.4341 0.4052 0.050 Uiso 1 1 calc R . .
C54 C -0.0524(4) 0.5512(3) 0.3451(3) 0.0460(10) Uani 1 1 d . . .
H54A H -0.0941 0.5894 0.3966 0.055 Uiso 1 1 calc R . .
H54B H -0.0365 0.6076 0.2774 0.055 Uiso 1 1 calc R . .
C55 C 0.0596(3) 0.4724(3) 0.3790(3) 0.0416(9) Uani 1 1 d . . .
H55A H 0.0435 0.4194 0.4488 0.050 Uiso 1 1 calc R . .
H55B H 0.1060 0.5153 0.3832 0.050 Uiso 1 1 calc R . .
C56 C 0.1267(3) 0.4084(3) 0.3018(3) 0.0311(7) Uani 1 1 d . . .
H56A H 0.1964 0.3567 0.3270 0.037 Uiso 1 1 calc R . .
H56B H 0.1487 0.4609 0.2334 0.037 Uiso 1 1 calc R . .
C61 C 0.2317(2) 0.3270(3) 0.0943(2) 0.0219(6) Uani 1 1 d . . .
H61A H 0.2578 0.2828 0.0461 0.026 Uiso 1 1 calc R . .
C62 C 0.1761(3) 0.4457(3) 0.0264(2) 0.0277(7) Uani 1 1 d . . .
H62A H 0.1073 0.4455 0.0075 0.033 Uiso 1 1 calc R . .
H62B H 0.1543 0.4973 0.0661 0.033 Uiso 1 1 calc R . .
C63 C 0.2618(3) 0.4837(3) -0.0738(3) 0.0414(9) Uani 1 1 d . . .
H63A H 0.2282 0.5602 -0.1150 0.050 Uiso 1 1 calc R . .
H63B H 0.2774 0.4360 -0.1164 0.050 Uiso 1 1 calc R . .
C64 C 0.3748(4) 0.4782(4) -0.0473(3) 0.0522(11) Uani 1 1 d . . .
H64A H 0.4287 0.4990 -0.1122 0.063 Uiso 1 1 calc R . .
H64B H 0.3605 0.5315 -0.0108 0.063 Uiso 1 1 calc R . .
C65 C 0.4273(3) 0.3609(3) 0.0221(3) 0.0417(9) Uani 1 1 d . . .
H65A H 0.4479 0.3085 -0.0166 0.050 Uiso 1 1 calc R . .
H65B H 0.4969 0.3603 0.0401 0.050 Uiso 1 1 calc R . .
C66 C 0.3434(3) 0.3238(3) 0.1224(3) 0.0283(7) Uani 1 1 d . . .
H66A H 0.3263 0.3733 0.1635 0.034 Uiso 1 1 calc R . .
H66B H 0.3774 0.2482 0.1649 0.034 Uiso 1 1 calc R . .
Cl1 Cl 0.33801(6) 0.06978(7) 0.10451(6) 0.02632(15) Uani 1 1 d . . .
Cl2 Cl 0.23556(8) 0.18117(9) 0.51258(8) 0.0428(2) Uani 1 1 d . . .
Cl3 Cl -0.05201(6) 0.14181(7) 0.50907(7) 0.03167(17) Uani 1 1 d . . .
P1 P 0.13744(6) 0.25098(6) 0.20664(6) 0.01810(14) Uani 1 1 d . . .
P2 P 0.36646(6) -0.11800(6) 0.33010(6) 0.01869(14) Uani 1 1 d . . .
Pt1 Pt 0.247788(8) 0.068204(9) 0.282530(8) 0.01648(4) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Bi1 0.02029(6) 0.02444(7) 0.01644(6) -0.00428(5) -0.00138(4) -0.00448(5)
C11 0.0226(14) 0.0230(16) 0.0282(15) -0.0100(13) -0.0067(12) -0.0069(12)
C12 0.0321(17) 0.0255(18) 0.0422(19) -0.0126(15) -0.0179(15) -0.0026(14)
C13 0.042(2) 0.036(2) 0.059(2) -0.0170(19) -0.0289(18) -0.0078(16)
C14 0.058(2) 0.039(2) 0.058(3) -0.022(2) -0.022(2) -0.0152(19)
C15 0.048(2) 0.032(2) 0.075(3) -0.030(2) -0.023(2) -0.0019(17)
C16 0.0313(17) 0.030(2) 0.054(2) -0.0242(18) -0.0104(16) -0.0005(14)
C21 0.0169(13) 0.0240(16) 0.0227(14) -0.0081(12) -0.0016(11) -0.0028(11)
C22 0.0209(14) 0.0253(17) 0.0269(15) -0.0075(13) -0.0048(12) -0.0010(12)
C23 0.0224(15) 0.037(2) 0.0317(17) -0.0125(15) -0.0023(13) 0.0022(14)
C24 0.0230(16) 0.046(2) 0.043(2) -0.0164(18) 0.0050(14) -0.0093(15)
C25 0.0293(16) 0.0319(19) 0.0355(18) -0.0071(15) 0.0005(14) -0.0141(14)
C26 0.0233(14) 0.0244(16) 0.0289(16) -0.0094(13) -0.0036(12) -0.0069(12)
C31 0.0229(14) 0.0223(16) 0.0214(14) -0.0045(12) -0.0040(11) -0.0043(12)
C32 0.0255(14) 0.0239(16) 0.0230(15) -0.0039(13) -0.0080(12) -0.0049(12)
C33 0.049(2) 0.043(2) 0.0226(16) -0.0072(16) -0.0097(15) -0.0121(18)
C34 0.061(2) 0.040(2) 0.0260(17) 0.0039(16) -0.0231(17) -0.0137(19)
C35 0.054(2) 0.029(2) 0.0325(19) 0.0056(15) -0.0178(17) -0.0132(17)
C36 0.0341(17) 0.0207(17) 0.0313(17) -0.0041(14) -0.0134(14) -0.0025(13)
C41 0.0171(13) 0.0249(16) 0.0207(14) -0.0062(12) -0.0041(11) -0.0049(11)
C42 0.0244(15) 0.0296(18) 0.0267(15) -0.0038(14) -0.0033(12) -0.0131(13)
C43 0.0282(16) 0.046(2) 0.0337(18) -0.0102(16) -0.0042(14) -0.0194(16)
C44 0.0366(19) 0.047(2) 0.046(2) -0.0183(19) -0.0115(16) -0.0169(17)
C45 0.0268(16) 0.050(2) 0.0293(17) -0.0172(16) -0.0079(13) -0.0081(15)
C46 0.0237(15) 0.047(2) 0.0249(15) -0.0153(15) -0.0024(12) -0.0127(14)
C51 0.0224(14) 0.0206(16) 0.0231(14) -0.0058(12) -0.0045(11) -0.0015(12)
C52 0.0270(16) 0.0272(18) 0.0393(19) -0.0154(15) -0.0090(14) 0.0015(13)
C53 0.0355(19) 0.038(2) 0.045(2) -0.0216(18) -0.0049(16) 0.0073(16)
C54 0.059(2) 0.037(2) 0.043(2) -0.0242(19) -0.0132(19) 0.0027(19)
C55 0.052(2) 0.042(2) 0.0366(19) -0.0225(18) -0.0122(17) -0.0043(18)
C56 0.0354(17) 0.0299(19) 0.0297(17) -0.0115(15) -0.0095(14) -0.0050(14)
C61 0.0189(13) 0.0226(16) 0.0212(14) -0.0018(12) -0.0039(11) -0.0073(11)
C62 0.0288(15) 0.0231(17) 0.0248(15) 0.0015(13) -0.0067(12) -0.0080(13)
C63 0.045(2) 0.034(2) 0.0294(18) 0.0078(15) -0.0042(15) -0.0145(17)
C64 0.049(2) 0.054(3) 0.048(2) 0.004(2) -0.0005(19) -0.036(2)
C65 0.0263(17) 0.050(2) 0.045(2) -0.0062(19) -0.0017(15) -0.0197(17)
C66 0.0227(14) 0.0304(18) 0.0331(17) -0.0066(14) -0.0066(12) -0.0114(13)
Cl1 0.0274(4) 0.0269(4) 0.0174(3) -0.0058(3) -0.0030(3) -0.0005(3)
Cl2 0.0490(5) 0.0461(6) 0.0457(5) -0.0184(4) -0.0185(4) -0.0148(4)
Cl3 0.0226(3) 0.0302(4) 0.0362(4) -0.0112(3) 0.0047(3) -0.0068(3)
P1 0.0175(3) 0.0178(4) 0.0177(3) -0.0035(3) -0.0037(3) -0.0052(3)
P2 0.0168(3) 0.0180(4) 0.0201(3) -0.0053(3) -0.0045(3) -0.0031(3)
Pt1 0.01539(6) 0.01667(7) 0.01549(6) -0.00374(5) -0.00257(4) -0.00363(4)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Bi1 Cl2 2.5540(10) . ?
Bi1 Pt1 2.6052(7) . ?
Bi1 Cl3 2.6153(10) . ?
C11 C12 1.529(4) . ?
C11 C16 1.533(4) . ?
C11 P2 1.869(3) . ?
C11 H11A 0.9800 . ?
C12 C13 1.525(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.524(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.529(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.533(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C21 C22 1.536(4) . ?
C21 C26 1.548(4) . ?
C21 P2 1.854(3) . ?
C21 H21A 0.9800 . ?
C22 C23 1.537(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.522(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.512(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.525(4) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C31 C36 1.533(4) . ?
C31 C32 1.535(4) . ?
C31 P2 1.862(3) . ?
C31 H31A 0.9800 . ?
C32 C33 1.525(4) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.524(5) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.526(5) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.530(5) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C41 C46 1.526(4) . ?
C41 C42 1.535(4) . ?
C41 P1 1.864(3) . ?
C41 H41A 0.9800 . ?
C42 C43 1.527(4) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.519(5) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C45 1.514(5) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.532(4) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C51 C56 1.534(4) . ?
C51 C52 1.536(4) . ?
C51 P1 1.866(3) . ?
C51 H51A 0.9800 . ?
C52 C53 1.532(5) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.512(6) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C55 1.513(5) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.523(4) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C61 C62 1.535(4) . ?
C61 C66 1.539(4) . ?
C61 P1 1.849(3) . ?
C61 H61A 0.9800 . ?
C62 C63 1.529(4) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 C64 1.534(5) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 C65 1.519(6) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 C66 1.516(5) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
Cl1 Pt1 2.4155(9) . ?
P1 Pt1 2.3525(9) . ?
P2 Pt1 2.3710(9) . ?

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
Cl2 Bi1 Pt1 101.19(3) . . ?
Cl2 Bi1 Cl3 95.63(3) . . ?
Pt1 Bi1 Cl3 110.20(2) . . ?
C12 C11 C16 109.7(3) . . ?
C12 C11 P2 113.6(2) . . ?
C16 C11 P2 116.0(2) . . ?
C12 C11 H11A 105.5 . . ?
C16 C11 H11A 105.5 . . ?
P2 C11 H11A 105.5 . . ?
C13 C12 C11 111.0(3) . . ?
C13 C12 H12A 109.4 . . ?
C11 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C14 C13 C12 110.5(3) . . ?
C14 C13 H13A 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C13 C14 C15 110.2(3) . . ?
C13 C14 H14A 109.6 . . ?
C15 C14 H14A 109.6 . . ?
C13 C14 H14B 109.6 . . ?
C15 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C14 C15 C16 111.9(3) . . ?
C14 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C11 C16 C15 110.7(3) . . ?
C11 C16 H16A 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C22 C21 C26 108.2(2) . . ?
C22 C21 P2 121.1(2) . . ?
C26 C21 P2 111.0(2) . . ?
C22 C21 H21A 105.1 . . ?
C26 C21 H21A 105.1 . . ?
P2 C21 H21A 105.1 . . ?
C21 C22 C23 108.6(3) . . ?
C21 C22 H22A 110.0 . . ?
C23 C22 H22A 110.0 . . ?
C21 C22 H22B 110.0 . . ?
C23 C22 H22B 110.0 . . ?
H22A C22 H22B 108.4 . . ?
C24 C23 C22 112.1(3) . . ?
C24 C23 H23A 109.2 . . ?
C22 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
C22 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C25 C24 C23 111.6(3) . . ?
C25 C24 H24A 109.3 . . ?
C23 C24 H24A 109.3 . . ?
C25 C24 H24B 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C24 C25 C26 110.6(3) . . ?
C24 C25 H25A 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C25 C26 C21 110.1(3) . . ?
C25 C26 H26A 109.6 . . ?
C21 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
C21 C26 H26B 109.6 . . ?
H26A C26 H26B 108.2 . . ?
C36 C31 C32 110.3(2) . . ?
C36 C31 P2 117.6(2) . . ?
C32 C31 P2 111.6(2) . . ?
C36 C31 H31A 105.5 . . ?
C32 C31 H31A 105.5 . . ?
P2 C31 H31A 105.5 . . ?
C33 C32 C31 112.2(3) . . ?
C33 C32 H32A 109.2 . . ?
C31 C32 H32A 109.2 . . ?
C33 C32 H32B 109.2 . . ?
C31 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
C34 C33 C32 111.3(3) . . ?
C34 C33 H33A 109.4 . . ?
C32 C33 H33A 109.4 . . ?
C34 C33 H33B 109.4 . . ?
C32 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C33 C34 C35 110.8(3) . . ?
C33 C34 H34A 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C34 C35 C36 111.2(3) . . ?
C34 C35 H35A 109.4 . . ?
C36 C35 H35A 109.4 . . ?
C34 C35 H35B 109.4 . . ?
C36 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C35 C36 C31 110.4(3) . . ?
C35 C36 H36A 109.6 . . ?
C31 C36 H36A 109.6 . . ?
C35 C36 H36B 109.6 . . ?
C31 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
C46 C41 C42 110.5(3) . . ?
C46 C41 P1 115.15(19) . . ?
C42 C41 P1 109.8(2) . . ?
C46 C41 H41A 107.0 . . ?
C42 C41 H41A 107.0 . . ?
P1 C41 H41A 107.0 . . ?
C43 C42 C41 112.2(3) . . ?
C43 C42 H42A 109.2 . . ?
C41 C42 H42A 109.2 . . ?
C43 C42 H42B 109.2 . . ?
C41 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
C44 C43 C42 111.6(3) . . ?
C44 C43 H43A 109.3 . . ?
C42 C43 H43A 109.3 . . ?
C44 C43 H43B 109.3 . . ?
C42 C43 H43B 109.3 . . ?
H43A C43 H43B 108.0 . . ?
C45 C44 C43 110.6(3) . . ?
C45 C44 H44A 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 108.1 . . ?
C44 C45 C46 110.7(3) . . ?
C44 C45 H45A 109.5 . . ?
C46 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 108.1 . . ?
C41 C46 C45 110.3(2) . . ?
C41 C46 H46A 109.6 . . ?
C45 C46 H46A 109.6 . . ?
C41 C46 H46B 109.6 . . ?
C45 C46 H46B 109.6 . . ?
H46A C46 H46B 108.1 . . ?
C56 C51 C52 110.9(3) . . ?
C56 C51 P1 113.0(2) . . ?
C52 C51 P1 115.5(2) . . ?
C56 C51 H51A 105.5 . . ?
C52 C51 H51A 105.5 . . ?
P1 C51 H51A 105.5 . . ?
C53 C52 C51 111.1(3) . . ?
C53 C52 H52A 109.4 . . ?
C51 C52 H52A 109.4 . . ?
C53 C52 H52B 109.4 . . ?
C51 C52 H52B 109.4 . . ?
H52A C52 H52B 108.0 . . ?
C54 C53 C52 111.9(3) . . ?
C54 C53 H53A 109.2 . . ?
C52 C53 H53A 109.2 . . ?
C54 C53 H53B 109.2 . . ?
C52 C53 H53B 109.2 . . ?
H53A C53 H53B 107.9 . . ?
C53 C54 C55 110.0(3) . . ?
C53 C54 H54A 109.7 . . ?
C55 C54 H54A 109.7 . . ?
C53 C54 H54B 109.7 . . ?
C55 C54 H54B 109.7 . . ?
H54A C54 H54B 108.2 . . ?
C54 C55 C56 111.5(3) . . ?
C54 C55 H55A 109.3 . . ?
C56 C55 H55A 109.3 . . ?
C54 C55 H55B 109.3 . . ?
C56 C55 H55B 109.3 . . ?
H55A C55 H55B 108.0 . . ?
C55 C56 C51 111.1(3) . . ?
C55 C56 H56A 109.4 . . ?
C51 C56 H56A 109.4 . . ?
C55 C56 H56B 109.4 . . ?
C51 C56 H56B 109.4 . . ?
H56A C56 H56B 108.0 . . ?
C62 C61 C66 111.0(3) . . ?
C62 C61 P1 117.6(2) . . ?
C66 C61 P1 114.0(2) . . ?
C62 C61 H61A 104.2 . . ?
C66 C61 H61A 104.2 . . ?
P1 C61 H61A 104.2 . . ?
C63 C62 C61 109.3(3) . . ?
C63 C62 H62A 109.8 . . ?
C61 C62 H62A 109.8 . . ?
C63 C62 H62B 109.8 . . ?
C61 C62 H62B 109.8 . . ?
H62A C62 H62B 108.3 . . ?
C62 C63 C64 111.4(3) . . ?
C62 C63 H63A 109.3 . . ?
C64 C63 H63A 109.3 . . ?
C62 C63 H63B 109.3 . . ?
C64 C63 H63B 109.3 . . ?
H63A C63 H63B 108.0 . . ?
C65 C64 C63 111.1(3) . . ?
C65 C64 H64A 109.4 . . ?
C63 C64 H64A 109.4 . . ?
C65 C64 H64B 109.4 . . ?
C63 C64 H64B 109.4 . . ?
H64A C64 H64B 108.0 . . ?
C66 C65 C64 110.8(3) . . ?
C66 C65 H65A 109.5 . . ?
C64 C65 H65A 109.5 . . ?
C66 C65 H65B 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 108.1 . . ?
C65 C66 C61 109.8(3) . . ?
C65 C66 H66A 109.7 . . ?
C61 C66 H66A 109.7 . . ?
C65 C66 H66B 109.7 . . ?
C61 C66 H66B 109.7 . . ?
H66A C66 H66B 108.2 . . ?
C61 P1 C41 104.70(13) . . ?
C61 P1 C51 108.78(14) . . ?
C41 P1 C51 104.31(13) . . ?
C61 P1 Pt1 108.16(10) . . ?
C41 P1 Pt1 109.22(10) . . ?
C51 P1 Pt1 120.54(10) . . ?
C21 P2 C31 108.22(13) . . ?
C21 P2 C11 110.97(13) . . ?
C31 P2 C11 102.98(14) . . ?
C21 P2 Pt1 107.97(10) . . ?
C31 P2 Pt1 117.79(10) . . ?
C11 P2 Pt1 108.82(10) . . ?
P1 Pt1 P2 170.41(3) . . ?
P1 Pt1 Cl1 87.02(3) . . ?
P2 Pt1 Cl1 83.72(3) . . ?
P1 Pt1 Bi1 100.78(2) . . ?
P2 Pt1 Bi1 88.460(19) . . ?
Cl1 Pt1 Bi1 172.164(19) . . ?

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
C16 C11 C12 C13 58.2(4) . . . . ?
P2 C11 C12 C13 -170.1(2) . . . . ?
C11 C12 C13 C14 -59.0(4) . . . . ?
C12 C13 C14 C15 56.8(5) . . . . ?
C13 C14 C15 C16 -55.6(5) . . . . ?
C12 C11 C16 C15 -56.1(4) . . . . ?
P2 C11 C16 C15 173.6(3) . . . . ?
C14 C15 C16 C11 55.7(5) . . . . ?
C26 C21 C22 C23 -60.7(3) . . . . ?
P2 C21 C22 C23 169.5(2) . . . . ?
C21 C22 C23 C24 57.9(4) . . . . ?
C22 C23 C24 C25 -54.6(4) . . . . ?
C23 C24 C25 C26 54.3(4) . . . . ?
C24 C25 C26 C21 -58.6(4) . . . . ?
C22 C21 C26 C25 62.2(3) . . . . ?
P2 C21 C26 C25 -162.7(2) . . . . ?
C36 C31 C32 C33 -55.1(3) . . . . ?
P2 C31 C32 C33 172.4(2) . . . . ?
C31 C32 C33 C34 54.4(4) . . . . ?
C32 C33 C34 C35 -54.7(4) . . . . ?
C33 C34 C35 C36 56.9(4) . . . . ?
C34 C35 C36 C31 -57.9(4) . . . . ?
C32 C31 C36 C35 56.3(3) . . . . ?
P2 C31 C36 C35 -174.3(2) . . . . ?
C46 C41 C42 C43 -53.7(4) . . . . ?
P1 C41 C42 C43 178.2(2) . . . . ?
C41 C42 C43 C44 53.3(4) . . . . ?
C42 C43 C44 C45 -55.3(4) . . . . ?
C43 C44 C45 C46 58.3(4) . . . . ?
C42 C41 C46 C45 56.2(4) . . . . ?
P1 C41 C46 C45 -178.8(2) . . . . ?
C44 C45 C46 C41 -59.1(4) . . . . ?
C56 C51 C52 C53 -53.2(4) . . . . ?
P1 C51 C52 C53 176.5(3) . . . . ?
C51 C52 C53 C54 55.3(4) . . . . ?
C52 C53 C54 C55 -57.1(4) . . . . ?
C53 C54 C55 C56 57.9(4) . . . . ?
C54 C55 C56 C51 -57.0(4) . . . . ?
C52 C51 C56 C55 54.3(4) . . . . ?
P1 C51 C56 C55 -174.2(2) . . . . ?
C66 C61 C62 C63 57.7(4) . . . . ?
P1 C61 C62 C63 -168.5(2) . . . . ?
C61 C62 C63 C64 -56.0(4) . . . . ?
C62 C63 C64 C65 56.1(5) . . . . ?
C63 C64 C65 C66 -56.8(5) . . . . ?
C64 C65 C66 C61 57.9(4) . . . . ?
C62 C61 C66 C65 -59.0(4) . . . . ?
P1 C61 C66 C65 165.4(2) . . . . ?
C62 C61 P1 C41 58.7(3) . . . . ?
C66 C61 P1 C41 -168.8(2) . . . . ?
C62 C61 P1 C51 -52.4(3) . . . . ?
C66 C61 P1 C51 80.2(2) . . . . ?
C62 C61 P1 Pt1 175.1(2) . . . . ?
C66 C61 P1 Pt1 -52.4(2) . . . . ?
C46 C41 P1 C61 41.2(3) . . . . ?
C42 C41 P1 C61 166.6(2) . . . . ?
C46 C41 P1 C51 155.4(2) . . . . ?
C42 C41 P1 C51 -79.1(2) . . . . ?
C46 C41 P1 Pt1 -74.4(2) . . . . ?
C42 C41 P1 Pt1 51.0(2) . . . . ?
C56 C51 P1 C61 -39.5(3) . . . . ?
C52 C51 P1 C61 89.7(3) . . . . ?
C56 C51 P1 C41 -150.9(2) . . . . ?
C52 C51 P1 C41 -21.6(3) . . . . ?
C56 C51 P1 Pt1 86.1(2) . . . . ?
C52 C51 P1 Pt1 -144.6(2) . . . . ?
C22 C21 P2 C31 41.6(3) . . . . ?
C26 C21 P2 C31 -86.9(2) . . . . ?
C22 C21 P2 C11 -70.7(3) . . . . ?
C26 C21 P2 C11 160.8(2) . . . . ?
C22 C21 P2 Pt1 170.1(2) . . . . ?
C26 C21 P2 Pt1 41.6(2) . . . . ?
C36 C31 P2 C21 -73.2(3) . . . . ?
C32 C31 P2 C21 55.6(2) . . . . ?
C36 C31 P2 C11 44.3(3) . . . . ?
C32 C31 P2 C11 173.1(2) . . . . ?
C36 C31 P2 Pt1 164.04(19) . . . . ?
C32 C31 P2 Pt1 -67.2(2) . . . . ?
C12 C11 P2 C21 -105.6(2) . . . . ?
C16 C11 P2 C21 22.9(3) . . . . ?
C12 C11 P2 C31 138.8(2) . . . . ?
C16 C11 P2 C31 -92.7(3) . . . . ?
C12 C11 P2 Pt1 13.1(2) . . . . ?
C16 C11 P2 Pt1 141.5(2) . . . . ?
C61 P1 Pt1 Cl1 -39.78(10) . . . . ?
C41 P1 Pt1 Cl1 73.63(10) . . . . ?
C51 P1 Pt1 Cl1 -165.73(11) . . . . ?
C61 P1 Pt1 Bi1 141.01(10) . . . . ?
C41 P1 Pt1 Bi1 -105.58(10) . . . . ?
C51 P1 Pt1 Bi1 15.06(11) . . . . ?
C21 P2 Pt1 Cl1 45.11(10) . . . . ?
C31 P2 Pt1 Cl1 167.97(11) . . . . ?
C11 P2 Pt1 Cl1 -75.42(11) . . . . ?
C21 P2 Pt1 Bi1 -135.33(10) . . . . ?
C31 P2 Pt1 Bi1 -12.47(11) . . . . ?
C11 P2 Pt1 Bi1 104.14(11) . . . . ?
Cl2 Bi1 Pt1 P1 -66.92(3) . . . . ?
Cl3 Bi1 Pt1 P1 33.41(3) . . . . ?
Cl2 Bi1 Pt1 P2 115.70(3) . . . . ?
Cl3 Bi1 Pt1 P2 -143.97(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.009
_refine_diff_density_min         -0.979
_refine_diff_density_rms         0.284