#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:43:21 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179074 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/36/4303660.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_4303660
loop_
_publ_author_name
'Xiaodi Kou'
'Xiaoyu Wang'
'Daniel Mendoza-Espinosa'
'Lev N. Zakharov'
'Arnold L. Rheingold'
'William H. Watson'
'Kimberly A. Brien'
'L. Kasun Jayarathna'
'Tracy A. Hanna'
_publ_section_title
;
Bismuth Aryloxides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11002
_journal_page_last               11016
_journal_paper_doi               10.1021/ic901134t
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C77 H102 Bi4 Br6 O8'
_chemical_formula_weight         2470.96
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXLTL
_cell_angle_alpha                115.1620(10)
_cell_angle_beta                 97.3210(10)
_cell_angle_gamma                92.2500(10)
_cell_formula_units_Z            1
_cell_length_a                   12.7718(6)
_cell_length_b                   13.2642(6)
_cell_length_c                   14.9861(6)
_cell_measurement_temperature    218(2)
_cell_volume                     2266.74(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHEXLTL'
_computing_publication_material  'Bruker SHEXLTL'
_computing_structure_refinement  'Bruker SHEXLTL'
_computing_structure_solution    'Bruker SHEXLTL'
_diffrn_ambient_temperature      218(2)
_diffrn_measured_fraction_theta_full 0.832
_diffrn_measured_fraction_theta_max 0.832
_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  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14249
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    10.429
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1170
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.755
_refine_diff_density_min         -1.277
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         9372
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0349P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0716
_reflns_number_gt                7916
_reflns_number_total             9372
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901134t_si_001_04.cif
_cod_data_source_block           tcu33
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4303660
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.384999(14) 0.578064(12) 0.530330(11) 0.02520(5) Uani 1 1 d . . .
Bi2 Bi 0.369606(14) 0.360101(12) 0.274402(11) 0.02458(5) Uani 1 1 d . . .
Br1 Br -0.17258(5) 0.28444(4) 0.35133(5) 0.04831(14) Uani 1 1 d . . .
Br2 Br 0.14332(5) 0.77691(5) 0.11060(5) 0.05931(17) Uani 1 1 d . . .
Br3 Br 0.70081(5) -0.09009(4) -0.03910(4) 0.05576(16) Uani 1 1 d . . .
O1 O 0.4592(2) 0.4605(2) 0.4114(2) 0.0257(7) Uani 1 1 d . . .
O2 O 0.2613(2) 0.4961(2) 0.3760(2) 0.0267(7) Uani 1 1 d . . .
O3 O 0.4122(3) 0.4652(2) 0.2101(2) 0.0315(7) Uani 1 1 d . . .
O4 O 0.5299(2) 0.3023(2) 0.2703(2) 0.0274(7) Uani 1 1 d . . .
C1 C 0.1616(4) 0.4565(3) 0.3774(3) 0.0247(9) Uani 1 1 d . . .
C2 C 0.1509(4) 0.3800(3) 0.4180(3) 0.0281(10) Uani 1 1 d . . .
C3 C 0.0507(4) 0.3320(4) 0.4135(4) 0.0362(11) Uani 1 1 d . . .
H3A H 0.0425 0.2805 0.4405 0.043 Uiso 1 1 calc R . .
C4 C -0.0361(4) 0.3609(4) 0.3691(4) 0.0335(10) Uani 1 1 d . . .
C5 C -0.0265(4) 0.4386(4) 0.3314(4) 0.0354(11) Uani 1 1 d . . .
H5A H -0.0878 0.4580 0.3029 0.043 Uiso 1 1 calc R . .
C6 C 0.0716(4) 0.4883(4) 0.3347(3) 0.0306(10) Uani 1 1 d . . .
C7 C 0.2470(4) 0.3518(4) 0.4645(3) 0.0301(10) Uani 1 1 d . . .
C8 C 0.3029(5) 0.4432(4) 0.5597(4) 0.0362(12) Uani 1 1 d . . .
C9 C 0.2831(5) 0.2513(4) 0.4221(5) 0.0451(14) Uani 1 1 d . . .
C10 C 0.0850(4) 0.5745(4) 0.2931(4) 0.0382(12) Uani 1 1 d . . .
H10A H 0.1457 0.5565 0.2559 0.046 Uiso 1 1 calc R . .
C11 C 0.1131(5) 0.6919(4) 0.3788(4) 0.0543(16) Uani 1 1 d . . .
H11A H 0.1212 0.7459 0.3517 0.081 Uiso 1 1 calc R . .
H11B H 0.1791 0.6939 0.4198 0.081 Uiso 1 1 calc R . .
H11C H 0.0568 0.7102 0.4191 0.081 Uiso 1 1 calc R . .
C12 C -0.0111(5) 0.5725(6) 0.2214(5) 0.0594(17) Uani 1 1 d . . .
H12A H 0.0022 0.6290 0.1981 0.089 Uiso 1 1 calc R . .
H12B H -0.0725 0.5878 0.2553 0.089 Uiso 1 1 calc R . .
H12C H -0.0244 0.4992 0.1648 0.089 Uiso 1 1 calc R . .
C13 C 0.3487(4) 0.5340(4) 0.1861(3) 0.0302(10) Uani 1 1 d . . .
C14 C 0.2685(4) 0.4901(4) 0.1032(3) 0.0314(10) Uani 1 1 d . . .
C15 C 0.2077(4) 0.5633(4) 0.0814(4) 0.0374(11) Uani 1 1 d . . .
H15A H 0.1529 0.5354 0.0261 0.045 Uiso 1 1 calc R . .
C16 C 0.2273(4) 0.6767(4) 0.1402(4) 0.0370(12) Uani 1 1 d . . .
C17 C 0.3085(4) 0.7209(4) 0.2201(3) 0.0360(11) Uani 1 1 d . . .
H17A H 0.3213 0.7988 0.2587 0.043 Uiso 1 1 calc R . .
C18 C 0.3716(4) 0.6494(4) 0.2437(3) 0.0333(11) Uani 1 1 d . . .
C19 C 0.2452(5) 0.3649(4) 0.0400(4) 0.0457(14) Uani 1 1 d . . .
H19A H 0.3019 0.3279 0.0622 0.055 Uiso 1 1 calc R . .
C20 C 0.1403(6) 0.3217(5) 0.0549(6) 0.082(2) Uani 1 1 d . . .
H20A H 0.1409 0.3430 0.1254 0.123 Uiso 1 1 calc R . .
H20B H 0.1299 0.2408 0.0184 0.123 Uiso 1 1 calc R . .
H20C H 0.0830 0.3539 0.0304 0.123 Uiso 1 1 calc R . .
C21 C 0.2456(6) 0.3336(5) -0.0707(4) 0.076(2) Uani 1 1 d . . .
H21A H 0.3131 0.3620 -0.0790 0.114 Uiso 1 1 calc R . .
H21B H 0.1886 0.3661 -0.0950 0.114 Uiso 1 1 calc R . .
H21C H 0.2356 0.2527 -0.1083 0.114 Uiso 1 1 calc R . .
C22 C 0.4662(5) 0.6940(4) 0.3263(4) 0.0402(12) Uani 1 1 d . . .
H22A H 0.4728 0.6407 0.3565 0.048 Uiso 1 1 calc R . .
C23 C 0.4560(6) 0.8086(5) 0.4093(4) 0.068(2) Uani 1 1 d . . .
H23A H 0.3912 0.8055 0.4360 0.102 Uiso 1 1 calc R . .
H23B H 0.4537 0.8637 0.3827 0.102 Uiso 1 1 calc R . .
H23C H 0.5165 0.8295 0.4621 0.102 Uiso 1 1 calc R . .
C24 C 0.5677(5) 0.6967(6) 0.2816(5) 0.0641(18) Uani 1 1 d . . .
H24A H 0.5727 0.6233 0.2288 0.096 Uiso 1 1 calc R . .
H24B H 0.6292 0.7172 0.3334 0.096 Uiso 1 1 calc R . .
H24C H 0.5652 0.7513 0.2544 0.096 Uiso 1 1 calc R . .
C25 C 0.5641(4) 0.2116(3) 0.1978(3) 0.0282(10) Uani 1 1 d . . .
C26 C 0.6020(4) 0.2230(3) 0.1183(3) 0.0299(10) Uani 1 1 d . . .
C27 C 0.6421(4) 0.1330(4) 0.0481(3) 0.0352(11) Uani 1 1 d . . .
H27A H 0.6695 0.1401 -0.0045 0.042 Uiso 1 1 calc R . .
C28 C 0.6418(4) 0.0327(4) 0.0553(3) 0.0380(12) Uani 1 1 d . . .
C29 C 0.6024(4) 0.0201(3) 0.1311(4) 0.0405(13) Uani 1 1 d . . .
H29A H 0.6011 -0.0496 0.1336 0.049 Uiso 1 1 calc R . .
C30 C 0.5641(4) 0.1100(3) 0.2046(3) 0.0317(10) Uani 1 1 d . . .
C31 C 0.6054(4) 0.3338(4) 0.1103(4) 0.0383(12) Uani 1 1 d . . .
H31A H 0.5643 0.3840 0.1601 0.046 Uiso 1 1 calc R . .
C32 C 0.5532(5) 0.3200(5) 0.0073(4) 0.0599(17) Uani 1 1 d . . .
H32A H 0.5571 0.3921 0.0053 0.090 Uiso 1 1 calc R . .
H32B H 0.4794 0.2904 -0.0050 0.090 Uiso 1 1 calc R . .
H32C H 0.5899 0.2686 -0.0436 0.090 Uiso 1 1 calc R . .
C33 C 0.7185(5) 0.3895(5) 0.1366(4) 0.0537(16) Uani 1 1 d . . .
H33A H 0.7187 0.4595 0.1306 0.081 Uiso 1 1 calc R . .
H33B H 0.7619 0.3403 0.0914 0.081 Uiso 1 1 calc R . .
H33C H 0.7469 0.4042 0.2047 0.081 Uiso 1 1 calc R . .
C34 C 0.5242(5) 0.0947(4) 0.2894(4) 0.0411(13) Uani 1 1 d . . .
H34A H 0.5093 0.1689 0.3384 0.049 Uiso 1 1 calc R . .
C35 C 0.4221(5) 0.0169(5) 0.2545(4) 0.0555(15) Uani 1 1 d . . .
H35A H 0.3694 0.0442 0.2200 0.083 Uiso 1 1 calc R . .
H35B H 0.3961 0.0146 0.3117 0.083 Uiso 1 1 calc R . .
H35C H 0.4356 -0.0578 0.2094 0.083 Uiso 1 1 calc R . .
C36 C 0.6099(6) 0.0521(5) 0.3427(4) 0.0617(18) Uani 1 1 d . . .
H36A H 0.6748 0.1024 0.3640 0.093 Uiso 1 1 calc R . .
H36B H 0.6233 -0.0223 0.2972 0.093 Uiso 1 1 calc R . .
H36C H 0.5856 0.0495 0.4005 0.093 Uiso 1 1 calc R . .
H8A H 0.354(5) 0.424(4) 0.584(4) 0.045(16) Uiso 1 1 d . . .
H8B H 0.247(4) 0.485(4) 0.606(3) 0.041(14) Uiso 1 1 d . . .
H9A H 0.344(5) 0.235(4) 0.456(4) 0.054(17) Uiso 1 1 d . . .
H9B H 0.244(4) 0.202(4) 0.368(4) 0.033(14) Uiso 1 1 d . . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 '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
_geom_angle_publ_flag
O1 Bi1 O1 68.12(12) . 2_666 ?
O1 Bi1 C8 93.99(16) . . ?
O1 Bi1 C8 88.91(16) 2_666 . ?
O1 Bi1 O2 69.52(10) . . ?
O1 Bi1 O2 136.15(10) 2_666 . ?
C8 Bi1 O2 83.14(15) . . ?
O1 Bi1 Bi1 34.68(7) . 2_666 ?
O1 Bi1 Bi1 33.44(7) 2_666 2_666 ?
C8 Bi1 Bi1 91.70(15) . 2_666 ?
O2 Bi1 Bi1 103.56(7) . 2_666 ?
O1 Bi1 Bi2 29.08(8) . . ?
O1 Bi1 Bi2 95.65(7) 2_666 . ?
C8 Bi1 Bi2 85.32(14) . . ?
O2 Bi1 Bi2 40.86(7) . . ?
Bi1 Bi1 Bi2 62.703(5) 2_666 . ?
O1 Bi2 O3 93.50(12) . . ?
O1 Bi2 O4 73.45(10) . . ?
O3 Bi2 O4 90.16(11) . . ?
O1 Bi2 O2 70.86(10) . . ?
O3 Bi2 O2 91.23(11) . . ?
O4 Bi2 O2 144.30(10) . . ?
O1 Bi2 Bi1 30.69(8) . . ?
O3 Bi2 Bi1 97.20(8) . . ?
O4 Bi2 Bi1 103.90(7) . . ?
O2 Bi2 Bi1 40.60(7) . . ?
Bi2 O1 Bi1 120.23(14) . . ?
Bi2 O1 Bi1 124.50(12) . 2_666 ?
Bi1 O1 Bi1 111.88(11) . 2_666 ?
C1 O2 Bi1 118.5(2) . . ?
C1 O2 Bi2 116.6(2) . . ?
Bi1 O2 Bi2 98.54(11) . . ?
C13 O3 Bi2 126.6(3) . . ?
C25 O4 Bi2 128.8(3) . . ?
O2 C1 C2 118.4(4) . . ?
O2 C1 C6 120.7(4) . . ?
C2 C1 C6 120.9(4) . . ?
C3 C2 C1 119.6(4) . . ?
C3 C2 C7 121.4(4) . . ?
C1 C2 C7 119.0(4) . . ?
C4 C3 C2 119.1(4) . . ?
C4 C3 H3A 120.5 . . ?
C2 C3 H3A 120.5 . . ?
C3 C4 C5 121.6(5) . . ?
C3 C4 Br1 119.1(4) . . ?
C5 C4 Br1 119.1(4) . . ?
C6 C5 C4 120.9(4) . . ?
C6 C5 H5A 119.5 . . ?
C4 C5 H5A 119.5 . . ?
C5 C6 C1 117.8(4) . . ?
C5 C6 C10 122.2(4) . . ?
C1 C6 C10 119.9(4) . . ?
C9 C7 C2 122.0(5) . . ?
C9 C7 C8 122.3(5) . . ?
C2 C7 C8 115.6(4) . . ?
C7 C8 Bi1 110.5(3) . . ?
C7 C8 H8A 112(4) . . ?
Bi1 C8 H8A 100(4) . . ?
C7 C8 H8B 110(3) . . ?
Bi1 C8 H8B 104(3) . . ?
H8A C8 H8B 119(5) . . ?
C7 C9 H9A 119(3) . . ?
C7 C9 H9B 116(3) . . ?
H9A C9 H9B 124(5) . . ?
C12 C10 C11 110.5(5) . . ?
C12 C10 C6 113.5(4) . . ?
C11 C10 C6 110.1(4) . . ?
C12 C10 H10A 107.5 . . ?
C11 C10 H10A 107.5 . . ?
C6 C10 H10A 107.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O3 C13 C14 120.8(4) . . ?
O3 C13 C18 117.7(4) . . ?
C14 C13 C18 121.4(4) . . ?
C15 C14 C13 118.6(4) . . ?
C15 C14 C19 120.2(4) . . ?
C13 C14 C19 121.2(4) . . ?
C16 C15 C14 120.2(5) . . ?
C16 C15 H15A 119.9 . . ?
C14 C15 H15A 119.9 . . ?
C15 C16 C17 121.6(4) . . ?
C15 C16 Br2 120.1(4) . . ?
C17 C16 Br2 118.3(3) . . ?
C16 C17 C18 119.6(4) . . ?
C16 C17 H17A 120.2 . . ?
C18 C17 H17A 120.2 . . ?
C17 C18 C13 118.6(4) . . ?
C17 C18 C22 121.6(4) . . ?
C13 C18 C22 119.7(4) . . ?
C20 C19 C14 110.9(5) . . ?
C20 C19 C21 110.5(5) . . ?
C14 C19 C21 111.6(4) . . ?
C20 C19 H19A 107.9 . . ?
C14 C19 H19A 107.9 . . ?
C21 C19 H19A 107.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 C23 113.8(5) . . ?
C18 C22 C24 109.5(4) . . ?
C23 C22 C24 110.7(5) . . ?
C18 C22 H22A 107.5 . . ?
C23 C22 H22A 107.5 . . ?
C24 C22 H22A 107.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O4 C25 C30 120.2(4) . . ?
O4 C25 C26 119.3(4) . . ?
C30 C25 C26 120.5(4) . . ?
C27 C26 C25 119.2(4) . . ?
C27 C26 C31 119.1(4) . . ?
C25 C26 C31 121.7(4) . . ?
C28 C27 C26 119.9(4) . . ?
C28 C27 H27A 120.0 . . ?
C26 C27 H27A 120.0 . . ?
C29 C28 C27 121.2(4) . . ?
C29 C28 Br3 118.8(4) . . ?
C27 C28 Br3 120.0(4) . . ?
C28 C29 C30 120.3(4) . . ?
C28 C29 H29A 119.8 . . ?
C30 C29 H29A 119.8 . . ?
C29 C30 C25 118.8(4) . . ?
C29 C30 C34 119.2(4) . . ?
C25 C30 C34 122.0(4) . . ?
C33 C31 C26 110.9(4) . . ?
C33 C31 C32 111.3(4) . . ?
C26 C31 C32 112.1(4) . . ?
C33 C31 H31A 107.4 . . ?
C26 C31 H31A 107.4 . . ?
C32 C31 H31A 107.4 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 C35 112.2(4) . . ?
C30 C34 C36 110.5(5) . . ?
C35 C34 C36 110.5(4) . . ?
C30 C34 H34A 107.8 . . ?
C35 C34 H34A 107.8 . . ?
C36 C34 H34A 107.8 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
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 O1 2.166(3) . ?
Bi1 O1 2.236(3) 2_666 ?
Bi1 C8 2.266(5) . ?
Bi1 O2 2.412(3) . ?
Bi1 Bi1 3.6471(3) 2_666 ?
Bi1 Bi2 3.6662(2) . ?
Bi2 O1 2.062(3) . ?
Bi2 O3 2.094(3) . ?
Bi2 O4 2.213(3) . ?
Bi2 O2 2.425(3) . ?
Br1 C4 1.910(5) . ?
Br2 C16 1.899(4) . ?
Br3 C28 1.905(4) . ?
O1 Bi1 2.236(3) 2_666 ?
O2 C1 1.364(5) . ?
O3 C13 1.372(5) . ?
O4 C25 1.367(5) . ?
C1 C2 1.398(6) . ?
C1 C6 1.409(6) . ?
C2 C3 1.388(7) . ?
C2 C7 1.474(6) . ?
C3 C4 1.372(7) . ?
C3 H3A 0.9400 . ?
C4 C5 1.379(6) . ?
C5 C6 1.378(7) . ?
C5 H5A 0.9400 . ?
C6 C10 1.532(6) . ?
C7 C9 1.339(7) . ?
C7 C8 1.489(7) . ?
C8 H8A 0.81(6) . ?
C8 H8B 1.06(5) . ?
C9 H9A 0.96(6) . ?
C9 H9B 0.87(5) . ?
C10 C12 1.516(7) . ?
C10 C11 1.530(7) . ?
C10 H10A 0.9900 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C13 C14 1.394(6) . ?
C13 C18 1.396(6) . ?
C14 C15 1.385(6) . ?
C14 C19 1.516(6) . ?
C15 C16 1.375(7) . ?
C15 H15A 0.9400 . ?
C16 C17 1.375(7) . ?
C17 C18 1.395(6) . ?
C17 H17A 0.9400 . ?
C18 C22 1.511(7) . ?
C19 C20 1.515(9) . ?
C19 C21 1.530(7) . ?
C19 H19A 0.9900 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C22 C23 1.525(7) . ?
C22 C24 1.539(8) . ?
C22 H22A 0.9900 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C25 C30 1.394(6) . ?
C25 C26 1.404(6) . ?
C26 C27 1.382(6) . ?
C26 C31 1.524(6) . ?
C27 C28 1.379(7) . ?
C27 H27A 0.9400 . ?
C28 C29 1.369(7) . ?
C29 C30 1.393(6) . ?
C29 H29A 0.9400 . ?
C30 C34 1.514(6) . ?
C31 C33 1.520(8) . ?
C31 C32 1.533(7) . ?
C31 H31A 0.9900 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9700 . ?
C34 C35 1.516(8) . ?
C34 C36 1.537(8) . ?
C34 H34A 0.9900 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 H36C 0.9700 . ?
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
O1 Bi1 Bi2 O1 -18.5(2) 2_666 . . . ?
C8 Bi1 Bi2 O1 -106.9(2) . . . . ?
O2 Bi1 Bi2 O1 168.15(18) . . . . ?
Bi1 Bi1 Bi2 O1 -12.57(16) 2_666 . . . ?
O1 Bi1 Bi2 O3 -84.71(18) . . . . ?
O1 Bi1 Bi2 O3 -103.19(12) 2_666 . . . ?
C8 Bi1 Bi2 O3 168.37(17) . . . . ?
O2 Bi1 Bi2 O3 83.44(14) . . . . ?
Bi1 Bi1 Bi2 O3 -97.28(9) 2_666 . . . ?
O1 Bi1 Bi2 O4 7.24(17) . . . . ?
O1 Bi1 Bi2 O4 -11.24(11) 2_666 . . . ?
C8 Bi1 Bi2 O4 -99.68(16) . . . . ?
O2 Bi1 Bi2 O4 175.39(13) . . . . ?
Bi1 Bi1 Bi2 O4 -5.33(8) 2_666 . . . ?
O1 Bi1 Bi2 O2 -168.15(18) . . . . ?
O1 Bi1 Bi2 O2 173.37(13) 2_666 . . . ?
C8 Bi1 Bi2 O2 84.93(18) . . . . ?
Bi1 Bi1 Bi2 O2 179.28(10) 2_666 . . . ?
O3 Bi2 O1 Bi1 98.22(16) . . . . ?
O4 Bi2 O1 Bi1 -172.66(18) . . . . ?
O2 Bi2 O1 Bi1 8.13(12) . . . . ?
O3 Bi2 O1 Bi1 -104.29(17) . . . 2_666 ?
O4 Bi2 O1 Bi1 -15.17(15) . . . 2_666 ?
O2 Bi2 O1 Bi1 165.6(2) . . . 2_666 ?
Bi1 Bi2 O1 Bi1 157.5(3) . . . 2_666 ?
O1 Bi1 O1 Bi2 160.1(2) 2_666 . . . ?
C8 Bi1 O1 Bi2 72.9(2) . . . . ?
O2 Bi1 O1 Bi2 -8.25(13) . . . . ?
Bi1 Bi1 O1 Bi2 160.1(2) 2_666 . . . ?
O1 Bi1 O1 Bi1 0.0 2_666 . . 2_666 ?
C8 Bi1 O1 Bi1 -87.22(18) . . . 2_666 ?
O2 Bi1 O1 Bi1 -168.37(16) . . . 2_666 ?
Bi2 Bi1 O1 Bi1 -160.1(2) . . . 2_666 ?
O1 Bi1 O2 C1 132.8(3) . . . . ?
O1 Bi1 O2 C1 117.2(3) 2_666 . . . ?
C8 Bi1 O2 C1 35.9(3) . . . . ?
Bi1 Bi1 O2 C1 126.0(3) 2_666 . . . ?
Bi2 Bi1 O2 C1 126.7(3) . . . . ?
O1 Bi1 O2 Bi2 6.12(9) . . . . ?
O1 Bi1 O2 Bi2 -9.55(19) 2_666 . . . ?
C8 Bi1 O2 Bi2 -90.76(16) . . . . ?
Bi1 Bi1 O2 Bi2 -0.66(9) 2_666 . . . ?
O1 Bi2 O2 C1 -134.4(3) . . . . ?
O3 Bi2 O2 C1 132.4(3) . . . . ?
O4 Bi2 O2 C1 -135.7(3) . . . . ?
Bi1 Bi2 O2 C1 -128.0(3) . . . . ?
O1 Bi2 O2 Bi1 -6.37(10) . . . . ?
O3 Bi2 O2 Bi1 -99.65(12) . . . . ?
O4 Bi2 O2 Bi1 -7.7(2) . . . . ?
O1 Bi2 O3 C13 -107.3(3) . . . . ?
O4 Bi2 O3 C13 179.3(3) . . . . ?
O2 Bi2 O3 C13 -36.4(3) . . . . ?
Bi1 Bi2 O3 C13 -76.7(3) . . . . ?
O1 Bi2 O4 C25 173.7(3) . . . . ?
O3 Bi2 O4 C25 -92.7(3) . . . . ?
O2 Bi2 O4 C25 175.0(3) . . . . ?
Bi1 Bi2 O4 C25 169.8(3) . . . . ?
Bi1 O2 C1 C2 -53.3(4) . . . . ?
Bi2 O2 C1 C2 64.2(4) . . . . ?
Bi1 O2 C1 C6 129.6(3) . . . . ?
Bi2 O2 C1 C6 -112.9(4) . . . . ?
O2 C1 C2 C3 -175.1(4) . . . . ?
C6 C1 C2 C3 2.0(7) . . . . ?
O2 C1 C2 C7 4.6(6) . . . . ?
C6 C1 C2 C7 -178.3(4) . . . . ?
C1 C2 C3 C4 0.0(7) . . . . ?
C7 C2 C3 C4 -179.8(4) . . . . ?
C2 C3 C4 C5 -1.8(7) . . . . ?
C2 C3 C4 Br1 174.0(3) . . . . ?
C3 C4 C5 C6 1.6(7) . . . . ?
Br1 C4 C5 C6 -174.2(3) . . . . ?
C4 C5 C6 C1 0.3(7) . . . . ?
C4 C5 C6 C10 179.8(4) . . . . ?
O2 C1 C6 C5 174.9(4) . . . . ?
C2 C1 C6 C5 -2.1(6) . . . . ?
O2 C1 C6 C10 -4.5(6) . . . . ?
C2 C1 C6 C10 178.4(4) . . . . ?
C3 C2 C7 C9 70.5(7) . . . . ?
C1 C2 C7 C9 -109.3(6) . . . . ?
C3 C2 C7 C8 -111.3(5) . . . . ?
C1 C2 C7 C8 69.0(6) . . . . ?
C9 C7 C8 Bi1 106.6(5) . . . . ?
C2 C7 C8 Bi1 -71.6(5) . . . . ?
O1 Bi1 C8 C7 -48.8(4) . . . . ?
O1 Bi1 C8 C7 -116.8(4) 2_666 . . . ?
O2 Bi1 C8 C7 20.0(3) . . . . ?
Bi1 Bi1 C8 C7 -83.5(3) 2_666 . . . ?
Bi2 Bi1 C8 C7 -21.1(3) . . . . ?
C5 C6 C10 C12 -18.2(7) . . . . ?
C1 C6 C10 C12 161.2(5) . . . . ?
C5 C6 C10 C11 106.2(5) . . . . ?
C1 C6 C10 C11 -74.4(6) . . . . ?
Bi2 O3 C13 C14 -74.4(5) . . . . ?
Bi2 O3 C13 C18 109.5(4) . . . . ?
O3 C13 C14 C15 -179.0(4) . . . . ?
C18 C13 C14 C15 -3.0(7) . . . . ?
O3 C13 C14 C19 3.1(7) . . . . ?
C18 C13 C14 C19 179.0(5) . . . . ?
C13 C14 C15 C16 0.5(7) . . . . ?
C19 C14 C15 C16 178.4(5) . . . . ?
C14 C15 C16 C17 1.6(8) . . . . ?
C14 C15 C16 Br2 -179.6(4) . . . . ?
C15 C16 C17 C18 -1.1(8) . . . . ?
Br2 C16 C17 C18 -180.0(4) . . . . ?
C16 C17 C18 C13 -1.4(7) . . . . ?
C16 C17 C18 C22 175.7(5) . . . . ?
O3 C13 C18 C17 179.6(4) . . . . ?
C14 C13 C18 C17 3.5(7) . . . . ?
O3 C13 C18 C22 2.4(7) . . . . ?
C14 C13 C18 C22 -173.7(4) . . . . ?
C15 C14 C19 C20 -68.7(7) . . . . ?
C13 C14 C19 C20 109.2(6) . . . . ?
C15 C14 C19 C21 54.9(7) . . . . ?
C13 C14 C19 C21 -127.2(5) . . . . ?
C17 C18 C22 C23 28.4(7) . . . . ?
C13 C18 C22 C23 -154.5(5) . . . . ?
C17 C18 C22 C24 -96.0(6) . . . . ?
C13 C18 C22 C24 81.0(6) . . . . ?
Bi2 O4 C25 C30 -93.8(5) . . . . ?
Bi2 O4 C25 C26 88.2(5) . . . . ?
O4 C25 C26 C27 176.4(4) . . . . ?
C30 C25 C26 C27 -1.7(7) . . . . ?
O4 C25 C26 C31 -0.4(7) . . . . ?
C30 C25 C26 C31 -178.5(5) . . . . ?
C25 C26 C27 C28 1.7(7) . . . . ?
C31 C26 C27 C28 178.6(5) . . . . ?
C26 C27 C28 C29 0.0(8) . . . . ?
C26 C27 C28 Br3 -178.2(4) . . . . ?
C27 C28 C29 C30 -1.8(9) . . . . ?
Br3 C28 C29 C30 176.4(4) . . . . ?
C28 C29 C30 C25 1.8(8) . . . . ?
C28 C29 C30 C34 -178.1(5) . . . . ?
O4 C25 C30 C29 -178.1(4) . . . . ?
C26 C25 C30 C29 -0.1(7) . . . . ?
O4 C25 C30 C34 1.8(7) . . . . ?
C26 C25 C30 C34 179.8(5) . . . . ?
C27 C26 C31 C33 -71.0(6) . . . . ?
C25 C26 C31 C33 105.8(5) . . . . ?
C27 C26 C31 C32 54.1(7) . . . . ?
C25 C26 C31 C32 -129.1(5) . . . . ?
C29 C30 C34 C35 -68.7(6) . . . . ?
C25 C30 C34 C35 111.4(5) . . . . ?
C29 C30 C34 C36 55.1(6) . . . . ?
C25 C30 C34 C36 -124.8(5) . . . . ?
