#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/08/2210857.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_2210857
loop_
_publ_author_name
'Eey, Stanley Tze Chiang'
'Lai, Chian Sing'
'Tiekink, Edward R. T.'
_publ_section_title
;
 Tris(O,O'-dicyclohexyl
 dithiophosphato-κ²S,S')bismuth(III) chloroform
 disolvate
;
_journal_coeditor_code           AT2126
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2878
_journal_page_last               m2880
_journal_paper_doi               10.1107/S1600536806040487
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Bi (C12 H22 O2 P S2)3] , 2C H Cl3'
_chemical_formula_moiety         'C36 H66 Bi  O6 P3 S6 , 2C H Cl3'
_chemical_formula_sum            'C38 H68 Bi Cl6 O6 P3 S6'
_chemical_formula_weight         1327.87
_chemical_name_systematic
;
Tris(O,O'-dicyclohexyldithiophosphato-S,S')bismuth(III) chloroform disolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 105.3900(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.4376(7)
_cell_length_b                   16.0715(7)
_cell_length_c                   20.6221(8)
_cell_measurement_reflns_used    3874
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      20.1
_cell_measurement_theta_min      2.2
_cell_volume                     5572.1(4)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SHELXTL (Bruker, 2000)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
'PATTY in DIRDIF92 (Beurskens et al.,  1992)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker AXS SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.073
_diffrn_reflns_av_sigmaI/netI    0.086
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            39037
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.4
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.802
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2680
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.83
_refine_diff_density_min         -0.82
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         12799
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.01
_refine_ls_R_factor_all          0.082
_refine_ls_R_factor_gt           0.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0375P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.093
_refine_ls_wR_factor_ref         0.103
_reflns_number_gt                9075
_reflns_number_total             12799
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            at2126.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2210857
_cod_database_fobs_code          2210857
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi Bi 0.093282(12) 0.094368(13) 0.095689(10) 0.02664(7) Uani d . 1 . .
Cl Cl1 -0.23008(14) 0.00861(17) 0.32236(12) 0.0991(8) Uani d . 1 . .
Cl Cl2 -0.10651(16) 0.09892(16) 0.41543(14) 0.1061(9) Uani d . 1 . .
Cl Cl3 -0.09301(14) -0.07703(14) 0.39994(12) 0.0909(7) Uani d . 1 . .
S S1 0.22749(9) 0.03085(9) 0.18382(7) 0.0334(3) Uani d . 1 . .
S S2 0.16975(9) -0.01037(9) 0.02078(7) 0.0365(3) Uani d . 1 . .
S S3 0.05225(9) 0.17332(9) 0.19961(7) 0.0352(3) Uani d . 1 . .
S S4 -0.01044(9) -0.01258(10) 0.14074(7) 0.0396(4) Uani d . 1 . .
S S5 0.16642(8) 0.23748(9) 0.07003(7) 0.0345(3) Uani d . 1 . .
S S6 -0.01660(9) 0.18120(9) -0.00585(7) 0.0367(3) Uani d . 1 . .
P P1 0.25505(8) -0.02393(9) 0.10594(7) 0.0267(3) Uani d . 1 . .
P P2 -0.01245(8) 0.07347(9) 0.20957(7) 0.0292(3) Uani d . 1 . .
P P3 0.06500(8) 0.26981(9) 0.00278(6) 0.0272(3) Uani d . 1 . .
O O1 0.3386(2) 0.0071(2) 0.09992(19) 0.0377(9) Uani d . 1 . .
O O2 0.2792(2) -0.1170(2) 0.12171(18) 0.0346(9) Uani d . 1 . .
O O3 0.0129(2) 0.0395(3) 0.28391(17) 0.0362(9) Uani d . 1 . .
O O4 -0.0997(2) 0.0969(3) 0.20988(18) 0.0402(10) Uani d . 1 . .
O O5 0.0350(2) 0.3574(2) 0.01862(17) 0.0334(9) Uani d . 1 . .
O O6 0.0798(2) 0.2950(2) -0.06637(17) 0.0350(9) Uani d . 1 . .
C C1 0.3549(3) 0.0961(4) 0.0954(3) 0.0400(14) Uani d . 1 . .
H H1 0.3108 0.1286 0.1046 0.048 Uiso calc R 1 . .
C C2 0.4299(4) 0.1150(4) 0.1477(3) 0.059(2) Uani d . 1 . .
H H2A 0.4728 0.0793 0.1413 0.071 Uiso calc R 1 . .
H H2B 0.4226 0.1036 0.1924 0.071 Uiso calc R 1 . .
C C3 0.4524(5) 0.2063(5) 0.1432(4) 0.085(3) Uani d . 1 . .
H H3A 0.5033 0.2172 0.1761 0.102 Uiso calc R 1 . .
H H3B 0.4120 0.2416 0.1545 0.102 Uiso calc R 1 . .
C C4 0.4592(4) 0.2287(4) 0.0740(3) 0.0581(19) Uani d . 1 . .
H H4A 0.5040 0.1987 0.0646 0.070 Uiso calc R 1 . .
H H4B 0.4693 0.2885 0.0719 0.070 Uiso calc R 1 . .
C C5 0.3833(4) 0.2064(4) 0.0218(4) 0.062(2) Uani d . 1 . .
H H5A 0.3400 0.2418 0.0280 0.075 Uiso calc R 1 . .
H H5B 0.3900 0.2174 -0.0231 0.075 Uiso calc R 1 . .
C C6 0.3611(4) 0.1158(4) 0.0265(3) 0.0539(18) Uani d . 1 . .
H H6A 0.3100 0.1046 -0.0062 0.065 Uiso calc R 1 . .
H H6B 0.4015 0.0802 0.0155 0.065 Uiso calc R 1 . .
C C7 0.2230(3) -0.1741(3) 0.1408(2) 0.0307(12) Uani d . 1 . .
H H7 0.1711 -0.1458 0.1345 0.037 Uiso calc R 1 . .
C C8 0.2561(4) -0.1964(3) 0.2145(3) 0.0383(14) Uani d . 1 . .
H H8A 0.2599 -0.1463 0.2422 0.046 Uiso calc R 1 . .
H H8B 0.3096 -0.2199 0.2217 0.046 Uiso calc R 1 . .
C C9 0.2019(4) -0.2594(4) 0.2348(3) 0.0456(16) Uani d . 1 . .
H H9A 0.1499 -0.2338 0.2314 0.055 Uiso calc R 1 . .
H H9B 0.2247 -0.2757 0.2818 0.055 Uiso calc R 1 . .
C C10 0.1909(4) -0.3369(4) 0.1901(3) 0.0452(16) Uani d . 1 . .
H H10A 0.2421 -0.3651 0.1960 0.054 Uiso calc R 1 . .
H H10B 0.1542 -0.3756 0.2031 0.054 Uiso calc R 1 . .
C C11 0.1581(4) -0.3120(4) 0.1174(3) 0.0424(15) Uani d . 1 . .
H H11A 0.1054 -0.2872 0.1113 0.051 Uiso calc R 1 . .
H H11B 0.1523 -0.3616 0.0890 0.051 Uiso calc R 1 . .
C C12 0.2124(4) -0.2500(3) 0.0958(3) 0.0363(14) Uani d . 1 . .
H H12A 0.2642 -0.2757 0.0989 0.044 Uiso calc R 1 . .
H H12B 0.1890 -0.2335 0.0489 0.044 Uiso calc R 1 . .
C C13 0.0956(3) 0.0231(4) 0.3206(3) 0.0355(14) Uani d . 1 . .
H H13 0.1315 0.0541 0.2992 0.043 Uiso calc R 1 . .
C C14 0.1128(4) -0.0676(4) 0.3193(3) 0.058(2) Uani d . 1 . .
H H14A 0.1070 -0.0856 0.2728 0.070 Uiso calc R 1 . .
H H14B 0.0748 -0.0990 0.3372 0.070 Uiso calc R 1 . .
C C15 0.1969(5) -0.0850(5) 0.3612(3) 0.075(3) Uani d . 1 . .
H H15A 0.2347 -0.0572 0.3408 0.090 Uiso calc R 1 . .
H H15B 0.2071 -0.1450 0.3612 0.090 Uiso calc R 1 . .
C C16 0.2102(4) -0.0556(4) 0.4323(3) 0.0522(18) Uani d . 1 . .
H H16A 0.1770 -0.0882 0.4545 0.063 Uiso calc R 1 . .
H H16B 0.2659 -0.0646 0.4568 0.063 Uiso calc R 1 . .
C C17 0.1905(4) 0.0337(4) 0.4347(3) 0.0576(19) Uani d . 1 . .
H H17A 0.2293 0.0667 0.4190 0.069 Uiso calc R 1 . .
H H17B 0.1946 0.0495 0.4814 0.069 Uiso calc R 1 . .
C C18 0.1067(4) 0.0541(4) 0.3914(3) 0.0529(18) Uani d . 1 . .
H H18A 0.0671 0.0281 0.4109 0.063 Uiso calc R 1 . .
H H18B 0.0984 0.1144 0.3907 0.063 Uiso calc R 1 . .
C C19 -0.1563(3) 0.1321(4) 0.1502(3) 0.0377(14) Uani d . 1 . .
H H19 -0.1338 0.1277 0.1110 0.045 Uiso calc R 1 . .
C C20 -0.2316(4) 0.0827(4) 0.1372(3) 0.0569(19) Uani d . 1 . .
H H20A -0.2504 0.0814 0.1779 0.068 Uiso calc R 1 . .
H H20B -0.2214 0.0254 0.1257 0.068 Uiso calc R 1 . .
C C21 -0.2958(4) 0.1215(5) 0.0792(4) 0.067(2) Uani d . 1 . .
H H21A -0.2797 0.1164 0.0373 0.080 Uiso calc R 1 . .
H H21B -0.3459 0.0911 0.0736 0.080 Uiso calc R 1 . .
C C22 -0.3088(4) 0.2124(5) 0.0924(3) 0.059(2) Uani d . 1 . .
H H22A -0.3308 0.2171 0.1313 0.071 Uiso calc R 1 . .
H H22B -0.3476 0.2362 0.0534 0.071 Uiso calc R 1 . .
C C23 -0.2320(4) 0.2612(5) 0.1057(4) 0.067(2) Uani d . 1 . .
H H23A -0.2417 0.3190 0.1163 0.080 Uiso calc R 1 . .
H H23B -0.2126 0.2611 0.0652 0.080 Uiso calc R 1 . .
C C24 -0.1693(4) 0.2231(4) 0.1640(3) 0.060(2) Uani d . 1 . .
H H24A -0.1192 0.2536 0.1705 0.072 Uiso calc R 1 . .
H H24B -0.1866 0.2279 0.2054 0.072 Uiso calc R 1 . .
C C25 0.0102(3) 0.3765(3) 0.0798(2) 0.0300(12) Uani d . 1 . .
H H25 -0.0011 0.3242 0.1008 0.036 Uiso calc R 1 . .
C C26 0.0764(4) 0.4224(4) 0.1279(3) 0.0488(17) Uani d . 1 . .
H H26A 0.0917 0.4709 0.1053 0.059 Uiso calc R 1 . .
H H26B 0.1229 0.3860 0.1421 0.059 Uiso calc R 1 . .
C C27 0.0508(4) 0.4510(4) 0.1893(3) 0.0571(19) Uani d . 1 . .
H H27A 0.0401 0.4023 0.2142 0.069 Uiso calc R 1 . .
H H27B 0.0939 0.4829 0.2191 0.069 Uiso calc R 1 . .
C C28 -0.0226(4) 0.5040(4) 0.1685(3) 0.0576(19) Uani d . 1 . .
H H28A -0.0104 0.5550 0.1473 0.069 Uiso calc R 1 . .
H H28B -0.0395 0.5198 0.2085 0.069 Uiso calc R 1 . .
C C29 -0.0891(4) 0.4587(5) 0.1203(3) 0.0572(19) Uani d . 1 . .
H H29A -0.1349 0.4961 0.1055 0.069 Uiso calc R 1 . .
H H29B -0.1056 0.4112 0.1433 0.069 Uiso calc R 1 . .
C C30 -0.0640(4) 0.4278(4) 0.0592(3) 0.0475(17) Uani d . 1 . .
H H30A -0.1069 0.3943 0.0308 0.057 Uiso calc R 1 . .
H H30B -0.0547 0.4755 0.0327 0.057 Uiso calc R 1 . .
C C31 0.1190(3) 0.2382(3) -0.1037(3) 0.0325(13) Uani d . 1 . .
H H31 0.1306 0.1845 -0.0797 0.039 Uiso calc R 1 . .
C C32 0.1948(4) 0.2791(5) -0.1067(3) 0.0566(19) Uani d . 1 . .
H H32A 0.2296 0.2855 -0.0610 0.068 Uiso calc R 1 . .
H H32B 0.1836 0.3346 -0.1266 0.068 Uiso calc R 1 . .
C C33 0.2373(4) 0.2259(6) -0.1494(3) 0.073(3) Uani d . 1 . .
H H33A 0.2859 0.2542 -0.1528 0.088 Uiso calc R 1 . .
H H33B 0.2525 0.1720 -0.1275 0.088 Uiso calc R 1 . .
C C34 0.1837(4) 0.2124(4) -0.2182(3) 0.0527(18) Uani d . 1 . .
H H34A 0.2102 0.1761 -0.2437 0.063 Uiso calc R 1 . .
H H34B 0.1732 0.2659 -0.2417 0.063 Uiso calc R 1 . .
C C35 0.1063(4) 0.1737(4) -0.2154(3) 0.0487(17) Uani d . 1 . .
H H35A 0.1163 0.1176 -0.1966 0.058 Uiso calc R 1 . .
H H35B 0.0715 0.1688 -0.2612 0.058 Uiso calc R 1 . .
C C36 0.0644(4) 0.2243(4) -0.1731(3) 0.0435(15) Uani d . 1 . .
H H36A 0.0165 0.1949 -0.1695 0.052 Uiso calc R 1 . .
H H36B 0.0482 0.2781 -0.1948 0.052 Uiso calc R 1 . .
C C37 -0.1281(4) 0.0160(5) 0.3588(4) 0.064(2) Uani d . 1 . .
H H37 -0.1011 0.0256 0.3229 0.076 Uiso calc R 1 . .
C C38 0.4958(5) -0.1224(5) 0.1392(4) 0.071(2) Uani d P 0.856(5) A 1
H H38 0.4554 -0.0923 0.1559 0.085 Uiso calc PR 0.856(5) A 1
Cl Cl4 0.4746(2) -0.1106(3) 0.05662(14) 0.168(3) Uani d P 0.856(5) A 1
Cl Cl5 0.5038(4) -0.2183(3) 0.1697(3) 0.192(3) Uani d P 0.856(5) A 1
Cl Cl6 0.5910(2) -0.0755(3) 0.1749(3) 0.165(2) Uani d P 0.856(5) A 1
C C38A 0.4958(5) -0.1224(5) 0.1392(4) 0.071(2) Uani d P 0.144(5) A 2
H H38A 0.4553 -0.0930 0.1563 0.085 Uiso calc PR 0.144(5) A 2
Cl Cl4A 0.5495(17) -0.0605(16) 0.1121(14) 0.137(10) Uiso d P 0.144(5) A 2
Cl Cl5A 0.4525(13) -0.2121(15) 0.0843(11) 0.126(9) Uiso d P 0.144(5) A 2
Cl Cl6A 0.5559(15) -0.1651(18) 0.1941(11) 0.122(8) Uiso d P 0.144(5) 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'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
S1 Bi S2 72.54(4) y
S1 Bi S3 90.46(4) y
S1 Bi S4 93.65(4) y
S1 Bi S5 94.64(4) y
S1 Bi S6 166.04(4) y
S2 Bi S3 162.71(4) y
S2 Bi S4 104.59(5) y
S2 Bi S5 94.72(4) y
S2 Bi S6 102.40(4) y
S3 Bi S4 72.67(4) y
S3 Bi S5 89.65(4) y
S3 Bi S6 94.87(4) y
S4 Bi S5 160.51(4) y
S4 Bi S6 100.25(4) y
S5 Bi S6 72.54(4) y
Bi S1 P1 88.65(6) y
Bi S2 P1 86.21(6) y
Bi S3 P2 88.87(6) y
Bi S4 P2 86.89(7) y
Bi S5 P3 88.90(6) y
Bi S6 P3 87.63(6) y
O1 P1 O2 96.6(2) ?
O1 P1 S2 112.71(16) ?
O2 P1 S2 112.66(16) ?
O1 P1 S1 110.41(16) ?
O2 P1 S1 111.29(16) ?
S2 P1 S1 112.22(9) ?
O3 P2 O4 95.8(2) ?
O3 P2 S4 113.58(17) ?
O4 P2 S4 111.77(17) ?
O3 P2 S3 110.90(17) ?
O4 P2 S3 112.39(18) ?
S4 P2 S3 111.52(9) ?
O5 P3 O6 95.89(19) ?
O5 P3 S6 113.07(16) ?
O6 P3 S6 112.95(16) ?
O5 P3 S5 111.76(16) ?
O6 P3 S5 111.62(16) ?
S6 P3 S5 110.81(9) ?
C1 O1 P1 120.9(3) ?
C7 O2 P1 119.3(3) ?
C13 O3 P2 123.3(3) ?
C19 O4 P2 121.6(3) ?
C25 O5 P3 123.9(3) ?
C31 O6 P3 121.8(3) ?
C6 C1 O1 109.5(5) ?
C6 C1 C2 112.2(5) ?
O1 C1 C2 107.5(5) ?
C6 C1 H1 109.2 ?
O1 C1 H1 109.2 ?
C2 C1 H1 109.2 ?
C1 C2 C3 110.0(6) ?
C1 C2 H2A 109.7 ?
C3 C2 H2A 109.7 ?
C1 C2 H2B 109.7 ?
C3 C2 H2B 109.7 ?
H2A C2 H2B 108.2 ?
C2 C3 C4 112.0(6) ?
C2 C3 H3A 109.2 ?
C4 C3 H3A 109.2 ?
C2 C3 H3B 109.2 ?
C4 C3 H3B 109.2 ?
H3A C3 H3B 107.9 ?
C3 C4 C5 110.1(6) ?
C3 C4 H4A 109.6 ?
C5 C4 H4A 109.6 ?
C3 C4 H4B 109.6 ?
C5 C4 H4B 109.6 ?
H4A C4 H4B 108.2 ?
C6 C5 C4 111.9(6) ?
C6 C5 H5A 109.2 ?
C4 C5 H5A 109.2 ?
C6 C5 H5B 109.2 ?
C4 C5 H5B 109.2 ?
H5A C5 H5B 107.9 ?
C1 C6 C5 110.5(6) ?
C1 C6 H6A 109.6 ?
C5 C6 H6A 109.6 ?
C1 C6 H6B 109.6 ?
C5 C6 H6B 109.6 ?
H6A C6 H6B 108.1 ?
O2 C7 C12 108.7(4) ?
O2 C7 C8 108.2(4) ?
C12 C7 C8 112.0(4) ?
O2 C7 H7 109.3 ?
C12 C7 H7 109.3 ?
C8 C7 H7 109.3 ?
C7 C8 C9 109.6(5) ?
C7 C8 H8A 109.8 ?
C9 C8 H8A 109.8 ?
C7 C8 H8B 109.8 ?
C9 C8 H8B 109.8 ?
H8A C8 H8B 108.2 ?
C8 C9 C10 111.3(5) ?
C8 C9 H9A 109.4 ?
C10 C9 H9A 109.4 ?
C8 C9 H9B 109.4 ?
C10 C9 H9B 109.4 ?
H9A C9 H9B 108.0 ?
C11 C10 C9 109.7(5) ?
C11 C10 H10A 109.7 ?
C9 C10 H10A 109.7 ?
C11 C10 H10B 109.7 ?
C9 C10 H10B 109.7 ?
H10A C10 H10B 108.2 ?
C10 C11 C12 111.4(5) ?
C10 C11 H11A 109.4 ?
C12 C11 H11A 109.4 ?
C10 C11 H11B 109.4 ?
C12 C11 H11B 109.4 ?
H11A C11 H11B 108.0 ?
C7 C12 C11 109.4(4) ?
C7 C12 H12A 109.8 ?
C11 C12 H12A 109.8 ?
C7 C12 H12B 109.8 ?
C11 C12 H12B 109.8 ?
H12A C12 H12B 108.2 ?
O3 C13 C14 110.0(5) ?
O3 C13 C18 107.2(5) ?
C14 C13 C18 111.5(5) ?
O3 C13 H13 109.3 ?
C14 C13 H13 109.3 ?
C18 C13 H13 109.3 ?
C13 C14 C15 109.8(6) ?
C13 C14 H14A 109.7 ?
C15 C14 H14A 109.7 ?
C13 C14 H14B 109.7 ?
C15 C14 H14B 109.7 ?
H14A C14 H14B 108.2 ?
C14 C15 C16 112.0(6) ?
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 ?
C17 C16 C15 111.2(5) ?
C17 C16 H16A 109.4 ?
C15 C16 H16A 109.4 ?
C17 C16 H16B 109.4 ?
C15 C16 H16B 109.4 ?
H16A C16 H16B 108.0 ?
C16 C17 C18 112.5(6) ?
C16 C17 H17A 109.1 ?
C18 C17 H17A 109.1 ?
C16 C17 H17B 109.1 ?
C18 C17 H17B 109.1 ?
H17A C17 H17B 107.8 ?
C13 C18 C17 110.6(5) ?
C13 C18 H18A 109.5 ?
C17 C18 H18A 109.5 ?
C13 C18 H18B 109.5 ?
C17 C18 H18B 109.5 ?
H18A C18 H18B 108.1 ?
O4 C19 C20 107.9(5) ?
O4 C19 C24 108.3(5) ?
C20 C19 C24 112.1(5) ?
O4 C19 H19 109.5 ?
C20 C19 H19 109.5 ?
C24 C19 H19 109.5 ?
C19 C20 C21 110.4(6) ?
C19 C20 H20A 109.6 ?
C21 C20 H20A 109.6 ?
C19 C20 H20B 109.6 ?
C21 C20 H20B 109.6 ?
H20A C20 H20B 108.1 ?
C22 C21 C20 111.4(6) ?
C22 C21 H21A 109.4 ?
C20 C21 H21A 109.4 ?
C22 C21 H21B 109.4 ?
C20 C21 H21B 109.4 ?
H21A C21 H21B 108.0 ?
C21 C22 C23 111.4(6) ?
C21 C22 H22A 109.4 ?
C23 C22 H22A 109.4 ?
C21 C22 H22B 109.4 ?
C23 C22 H22B 109.4 ?
H22A C22 H22B 108.0 ?
C22 C23 C24 110.5(6) ?
C22 C23 H23A 109.5 ?
C24 C23 H23A 109.5 ?
C22 C23 H23B 109.5 ?
C24 C23 H23B 109.5 ?
H23A C23 H23B 108.1 ?
C19 C24 C23 110.5(6) ?
C19 C24 H24A 109.5 ?
C23 C24 H24A 109.5 ?
C19 C24 H24B 109.5 ?
C23 C24 H24B 109.5 ?
H24A C24 H24B 108.1 ?
O5 C25 C30 107.5(4) ?
O5 C25 C26 108.6(4) ?
C30 C25 C26 111.9(5) ?
O5 C25 H25 109.6 ?
C30 C25 H25 109.6 ?
C26 C25 H25 109.6 ?
C25 C26 C27 110.7(5) ?
C25 C26 H26A 109.5 ?
C27 C26 H26A 109.5 ?
C25 C26 H26B 109.5 ?
C27 C26 H26B 109.5 ?
H26A C26 H26B 108.1 ?
C28 C27 C26 110.5(5) ?
C28 C27 H27A 109.6 ?
C26 C27 H27A 109.6 ?
C28 C27 H27B 109.6 ?
C26 C27 H27B 109.6 ?
H27A C27 H27B 108.1 ?
C27 C28 C29 111.4(6) ?
C27 C28 H28A 109.3 ?
C29 C28 H28A 109.3 ?
C27 C28 H28B 109.3 ?
C29 C28 H28B 109.3 ?
H28A C28 H28B 108.0 ?
C28 C29 C30 111.4(6) ?
C28 C29 H29A 109.4 ?
C30 C29 H29A 109.4 ?
C28 C29 H29B 109.4 ?
C30 C29 H29B 109.4 ?
H29A C29 H29B 108.0 ?
C25 C30 C29 111.2(5) ?
C25 C30 H30A 109.4 ?
C29 C30 H30A 109.4 ?
C25 C30 H30B 109.4 ?
C29 C30 H30B 109.4 ?
H30A C30 H30B 108.0 ?
O6 C31 C32 106.7(5) ?
O6 C31 C36 108.9(4) ?
C32 C31 C36 111.6(5) ?
O6 C31 H31 109.8 ?
C32 C31 H31 109.8 ?
C36 C31 H31 109.8 ?
C31 C32 C33 110.0(5) ?
C31 C32 H32A 109.7 ?
C33 C32 H32A 109.7 ?
C31 C32 H32B 109.7 ?
C33 C32 H32B 109.7 ?
H32A C32 H32B 108.2 ?
C34 C33 C32 110.3(6) ?
C34 C33 H33A 109.6 ?
C32 C33 H33A 109.6 ?
C34 C33 H33B 109.6 ?
C32 C33 H33B 109.6 ?
H33A C33 H33B 108.1 ?
C33 C34 C35 111.5(5) ?
C33 C34 H34A 109.3 ?
C35 C34 H34A 109.3 ?
C33 C34 H34B 109.3 ?
C35 C34 H34B 109.3 ?
H34A C34 H34B 108.0 ?
C34 C35 C36 112.0(5) ?
C34 C35 H35A 109.2 ?
C36 C35 H35A 109.2 ?
C34 C35 H35B 109.2 ?
C36 C35 H35B 109.2 ?
H35A C35 H35B 107.9 ?
C35 C36 C31 110.3(5) ?
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 ?
Cl1 C37 Cl2 110.8(4) ?
Cl1 C37 Cl3 109.7(4) ?
Cl2 C37 Cl3 110.1(4) ?
Cl1 C37 H37 108.7 ?
Cl2 C37 H37 108.7 ?
Cl3 C37 H37 108.7 ?
Cl5 C38 Cl4 118.1(6) ?
Cl5 C38 Cl6 105.1(5) ?
Cl4 C38 Cl6 107.7(5) ?
Cl5 C38 H38 108.5 ?
Cl4 C38 H38 108.5 ?
Cl6 C38 H38 108.5 ?
Cl6A C38A Cl4A 101.3(15) ?
Cl6A C38A Cl5A 101.2(13) ?
Cl4A C38A Cl5A 117.3(13) ?
Cl6A C38A H38A 112.0 ?
Cl4A C38A H38A 112.0 ?
Cl5A C38A H38A 112.0 ?
C38A Cl4A Cl6A 38.2(9) ?
C38A Cl6A Cl4A 40.5(10) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Bi S1 2.7503(14) y
Bi S2 2.8445(15) y
Bi S3 2.7438(14) y
Bi S4 2.8251(15) y
Bi S5 2.7486(15) y
Bi S6 2.8060(14) y
Cl1 C37 1.741(7) ?
Cl2 C37 1.745(8) ?
Cl3 C37 1.748(7) ?
S1 P1 1.9987(19) ?
S2 P1 1.9894(19) ?
S3 P2 2.003(2) ?
S4 P2 1.989(2) ?
S5 P3 2.0049(19) ?
S6 P3 1.988(2) ?
P1 O1 1.575(4) ?
P1 O2 1.565(4) ?
P2 O3 1.576(4) ?
P2 O4 1.570(4) ?
P3 O5 1.565(4) ?
P3 O6 1.568(3) ?
O1 C1 1.467(7) ?
O2 C7 1.471(6) ?
O3 C13 1.464(6) ?
O4 C19 1.470(6) ?
O5 C25 1.471(6) ?
O6 C31 1.474(6) ?
C1 C6 1.487(8) ?
C1 C2 1.489(8) ?
C1 H1 0.9900 ?
C2 C3 1.527(9) ?
C2 H2A 0.9800 ?
C2 H2B 0.9800 ?
C3 C4 1.507(9) ?
C3 H3A 0.9800 ?
C3 H3B 0.9800 ?
C4 C5 1.509(9) ?
C4 H4A 0.9800 ?
C4 H4B 0.9800 ?
C5 C6 1.517(9) ?
C5 H5A 0.9800 ?
C5 H5B 0.9800 ?
C6 H6A 0.9800 ?
C6 H6B 0.9800 ?
C7 C12 1.514(7) ?
C7 C8 1.518(7) ?
C7 H7 0.9900 ?
C8 C9 1.518(8) ?
C8 H8A 0.9800 ?
C8 H8B 0.9800 ?
C9 C10 1.531(8) ?
C9 H9A 0.9800 ?
C9 H9B 0.9800 ?
C10 C11 1.509(7) ?
C10 H10A 0.9800 ?
C10 H10B 0.9800 ?
C11 C12 1.520(8) ?
C11 H11A 0.9800 ?
C11 H11B 0.9800 ?
C12 H12A 0.9800 ?
C12 H12B 0.9800 ?
C13 C14 1.490(8) ?
C13 C18 1.505(8) ?
C13 H13 0.9900 ?
C14 C15 1.517(9) ?
C14 H14A 0.9800 ?
C14 H14B 0.9800 ?
C15 C16 1.498(9) ?
C15 H15A 0.9800 ?
C15 H15B 0.9800 ?
C16 C17 1.480(9) ?
C16 H16A 0.9800 ?
C16 H16B 0.9800 ?
C17 C18 1.533(8) ?
C17 H17A 0.9800 ?
C17 H17B 0.9800 ?
C18 H18A 0.9800 ?
C18 H18B 0.9800 ?
C19 C20 1.497(9) ?
C19 C24 1.518(9) ?
C19 H19 0.9900 ?
C20 C21 1.537(9) ?
C20 H20A 0.9800 ?
C20 H20B 0.9800 ?
C21 C22 1.514(9) ?
C21 H21A 0.9800 ?
C21 H21B 0.9800 ?
C22 C23 1.513(9) ?
C22 H22A 0.9800 ?
C22 H22B 0.9800 ?
C23 C24 1.522(9) ?
C23 H23A 0.9800 ?
C23 H23B 0.9800 ?
C24 H24A 0.9800 ?
C24 H24B 0.9800 ?
C25 C30 1.496(8) ?
C25 C26 1.502(8) ?
C25 H25 0.9900 ?
C26 C27 1.521(8) ?
C26 H26A 0.9800 ?
C26 H26B 0.9800 ?
C27 C28 1.503(9) ?
C27 H27A 0.9800 ?
C27 H27B 0.9800 ?
C28 C29 1.501(9) ?
C28 H28A 0.9800 ?
C28 H28B 0.9800 ?
C29 C30 1.524(8) ?
C29 H29A 0.9800 ?
C29 H29B 0.9800 ?
C30 H30A 0.9800 ?
C30 H30B 0.9800 ?
C31 C32 1.493(8) ?
C31 C36 1.510(7) ?
C31 H31 0.9900 ?
C32 C33 1.551(9) ?
C32 H32A 0.9800 ?
C32 H32B 0.9800 ?
C33 C34 1.493(8) ?
C33 H33A 0.9800 ?
C33 H33B 0.9800 ?
C34 C35 1.501(8) ?
C34 H34A 0.9800 ?
C34 H34B 0.9800 ?
C35 C36 1.514(8) ?
C35 H35A 0.9800 ?
C35 H35B 0.9800 ?
C36 H36A 0.9800 ?
C36 H36B 0.9800 ?
C37 H37 0.9900 ?
C38 Cl5 1.657(8) ?
C38 Cl4 1.655(7) ?
C38 Cl6 1.794(9) ?
C38 H38 0.9900 ?
C38A Cl6A 1.49(2) ?
C38A Cl4A 1.57(3) ?
C38A Cl5A 1.86(2) ?
C38A H38A 0.9900 ?
Cl4A Cl6A 2.37(4) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C37 H37 O3 1_555 0.99 2.34 3.254(8) 152 y
C37 H37 O4 1_555 0.99 2.60 3.489(9) 149 y
C38 H38 O1 1_555 0.99 2.60 3.365(9) 134 y
C38 H38 O2 1_555 0.99 2.99 3.699(10) 129 y
C6 H6B Cl4 3_655 0.98 2.97 3.709(8) 133 y
C11 H11A S6 3_555 0.98 2.87 3.576(7) 130 y
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
S3 Bi S1 P1 -179.28(7)
S5 Bi S1 P1 -89.60(7)
S6 Bi S1 P1 -66.7(2)
S4 Bi S1 P1 108.05(7)
S2 Bi S1 P1 3.90(6)
S3 Bi S2 P1 -14.70(18)
S5 Bi S2 P1 89.46(6)
S1 Bi S2 P1 -3.93(6)
S6 Bi S2 P1 162.60(6)
S4 Bi S2 P1 -93.18(7)
S5 Bi S3 P2 173.14(6)
S1 Bi S3 P2 -92.22(6)
S6 Bi S3 P2 100.70(6)
S4 Bi S3 P2 1.46(6)
S2 Bi S3 P2 -81.94(16)
S3 Bi S4 P2 -1.47(6)
S5 Bi S4 P2 -27.15(16)
S1 Bi S4 P2 87.88(7)
S6 Bi S4 P2 -93.41(7)
S2 Bi S4 P2 160.77(6)
S3 Bi S5 P3 -93.18(6)
S1 Bi S5 P3 176.39(6)
S6 Bi S5 P3 2.04(6)
S4 Bi S5 P3 -68.74(14)
S2 Bi S5 P3 103.57(6)
S3 Bi S6 P3 86.04(7)
S5 Bi S6 P3 -2.06(6)
S1 Bi S6 P3 -26.1(2)
S4 Bi S6 P3 159.27(6)
S2 Bi S6 P3 -93.16(7)
Bi S2 P1 O1 -119.83(17)
Bi S2 P1 O2 132.12(16)
Bi S2 P1 S1 5.57(9)
Bi S1 P1 O1 120.90(16)
Bi S1 P1 O2 -133.04(16)
Bi S1 P1 S2 -5.75(9)
Bi S4 P2 O3 -124.14(16)
Bi S4 P2 O4 128.82(17)
Bi S4 P2 S3 2.06(9)
Bi S3 P2 O3 125.54(16)
Bi S3 P2 O4 -128.53(16)
Bi S3 P2 S4 -2.12(9)
Bi S6 P3 O5 -123.49(15)
Bi S6 P3 O6 128.97(16)
Bi S6 P3 S5 2.88(8)
Bi S5 P3 O5 124.15(16)
Bi S5 P3 O6 -129.77(16)
Bi S5 P3 S6 -2.94(9)
O2 P1 O1 C1 -170.4(4)
S2 P1 O1 C1 71.7(4)
S1 P1 O1 C1 -54.7(4)
O1 P1 O2 C7 172.3(4)
S2 P1 O2 C7 -69.7(4)
S1 P1 O2 C7 57.4(4)
O4 P2 O3 C13 -166.6(4)
S4 P2 O3 C13 76.6(4)
S3 P2 O3 C13 -49.9(5)
O3 P2 O4 C19 -178.8(4)
S4 P2 O4 C19 -60.5(4)
S3 P2 O4 C19 65.8(4)
O6 P3 O5 C25 -180.0(4)
S6 P3 O5 C25 62.0(4)
S5 P3 O5 C25 -63.9(4)
O5 P3 O6 C31 172.5(4)
S6 P3 O6 C31 -69.4(4)
S5 P3 O6 C31 56.2(4)
P1 O1 C1 C6 -109.8(5)
P1 O1 C1 C2 128.1(5)
C6 C1 C2 C3 56.7(8)
O1 C1 C2 C3 177.2(6)
C1 C2 C3 C4 -55.7(9)
C2 C3 C4 C5 54.7(9)
C3 C4 C5 C6 -54.7(9)
O1 C1 C6 C5 -176.3(5)
C2 C1 C6 C5 -57.0(8)
C4 C5 C6 C1 55.8(8)
P1 O2 C7 C12 127.6(4)
P1 O2 C7 C8 -110.6(4)
O2 C7 C8 C9 -176.7(4)
C12 C7 C8 C9 -56.9(6)
C7 C8 C9 C10 56.4(6)
C8 C9 C10 C11 -57.3(7)
C9 C10 C11 C12 57.9(7)
O2 C7 C12 C11 176.7(4)
C8 C7 C12 C11 57.3(6)
C10 C11 C12 C7 -57.7(7)
P2 O3 C13 C14 -100.2(5)
P2 O3 C13 C18 138.3(4)
O3 C13 C14 C15 -176.2(5)
C18 C13 C14 C15 -57.4(8)
C13 C14 C15 C16 57.1(9)
C14 C15 C16 C17 -55.2(9)
C15 C16 C17 C18 53.1(8)
O3 C13 C18 C17 176.0(5)
C14 C13 C18 C17 55.5(8)
C16 C17 C18 C13 -53.3(8)
P2 O4 C19 C20 129.6(5)
P2 O4 C19 C24 -108.9(5)
O4 C19 C20 C21 174.8(5)
C24 C19 C20 C21 55.6(7)
C19 C20 C21 C22 -54.7(8)
C20 C21 C22 C23 55.5(8)
C21 C22 C23 C24 -56.3(8)
O4 C19 C24 C23 -176.0(5)
C20 C19 C24 C23 -57.0(7)
C22 C23 C24 C19 56.3(8)
P3 O5 C25 C30 -137.0(4)
P3 O5 C25 C26 101.7(5)
O5 C25 C26 C27 174.6(5)
C30 C25 C26 C27 56.1(7)
C25 C26 C27 C28 -56.6(8)
C26 C27 C28 C29 56.7(8)
C27 C28 C29 C30 -55.4(8)
O5 C25 C30 C29 -173.8(5)
C26 C25 C30 C29 -54.6(7)
C28 C29 C30 C25 53.9(8)
P3 O6 C31 C32 -116.3(5)
P3 O6 C31 C36 123.1(4)
O6 C31 C32 C33 -176.3(5)
C36 C31 C32 C33 -57.4(7)
C31 C32 C33 C34 56.9(8)
C32 C33 C34 C35 -55.8(8)
C33 C34 C35 C36 55.6(8)
C34 C35 C36 C31 -54.7(7)
O6 C31 C36 C35 174.0(5)
C32 C31 C36 C35 56.4(7)
Cl5A C38A Cl4A Cl6A -109.1(15)
Cl5A C38A Cl6A Cl4A 121.1(14)
