#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:29:39 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180184 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/80/7108060.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_7108060
loop_
_publ_author_name
'Philip C. Andrews'
'Madleen Busse'
'Peter C. Junk'
'Craig M. Forsyth'
'Roshani Peiris'
_publ_section_title
;
 Sulfonato-encapsulated bismuth(III) oxido-clusters from Bi2O3 in water
 under mild conditions
;
_journal_name_full               Chem.Commun.
_journal_page_first              7583
_journal_paper_doi               10.1039/c2cc33495j
_journal_volume                  48
_journal_year                    2012
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C180 H298 Bi18 O104 S18, 21(H2 O)'
_chemical_formula_sum            'C180 H340 Bi18 O125 S18'
_chemical_formula_weight         8843.24
_chemical_name_systematic
;
?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.00(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   30.797(6)
_cell_length_b                   19.123(4)
_cell_length_c                   22.706(5)
_cell_measurement_reflns_used    48107
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.62
_cell_measurement_theta_min      1.78
_cell_volume                     13080(5)
_computing_cell_refinement       XDS
_computing_data_collection       BluIce
_computing_data_reduction        XDS
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'ADSC Quantum 201r CCD'
_diffrn_measurement_method       'φ scan'
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_source         'MX2 beamline, Australian Synchrotron'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            48278
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.62
_diffrn_reflns_theta_min         1.78
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.299
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             8404
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.741
_refine_diff_density_min         -1.804
_refine_diff_density_rms         0.194
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.017(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1637
_refine_ls_number_reflns         25425
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0454P)²+107.4436P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0805
_reflns_number_gt                25248
_reflns_number_total             25425
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc33495j.txt
_cod_data_source_block           mb582a
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7108060
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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 0.946881(8) 0.577110(14) 0.573981(11) 0.014 Uani 1 1 d . A .
Bi2 Bi 0.836644(9) 0.655859(14) 0.579580(12) 0.016 Uani 1 1 d . A .
Bi3 Bi 0.850679(9) 0.466496(14) 0.592723(12) 0.015 Uani 1 1 d . A .
Bi4 Bi 0.945655(9) 0.493276(14) 0.718736(11) 0.015 Uani 1 1 d . . .
Bi5 Bi 0.838697(8) 0.573762(13) 0.725522(11) 0.015 Uani 1 1 d . A .
Bi6 Bi 0.932173(9) 0.684100(14) 0.703426(12) 0.015 Uani 1 1 d . A .
Bi7 Bi 0.955912(8) 0.592743(14) 0.887110(10) 0.013 Uani 1 1 d . . .
Bi8 Bi 1.0000 0.72519(2) 1.0000 0.017 Uani 1 2 d S . .
Bi9 Bi 1.074502(8) 0.589714(15) 0.964988(11) 0.015 Uani 1 1 d . . .
Bi10 Bi 1.0000 0.455061(19) 1.0000 0.014 Uani 1 2 d S . .
S1 S 0.99973(6) 0.75681(10) 0.60163(8) 0.017 Uani 1 1 d . H .
S2 S 0.92489(7) 0.39647(10) 0.49785(9) 0.022 Uani 1 1 d . H .
S3 S 0.75328(7) 0.54957(12) 0.47220(9) 0.026 Uani 1 1 d . H .
S4 S 0.75145(6) 0.44504(10) 0.66781(9) 0.020 Uani 1 1 d . H .
S5 S 0.92910(5) 0.40084(9) 0.84516(7) 0.013 Uani 1 1 d . . .
S6 S 0.82986(6) 0.62808(10) 0.87189(8) 0.017 Uani 1 1 d . . .
S7 S 0.94219(7) 0.78568(10) 0.84004(8) 0.023 Uani 1 1 d . . .
S8 S 1.05110(6) 0.62177(10) 0.80134(8) 0.018 Uani 1 1 d . . .
S9 S 1.07191(9) 0.36048(14) 0.88371(14) 0.042 Uani 1 1 d . . .
O1 O 0.86577(16) 0.5634(3) 0.5344(2) 0.016 Uani 1 1 d . . .
H1 H 0.8559 0.5592 0.4897 0.019 Uiso 1 1 calc R H .
O2 O 0.90688(17) 0.6561(3) 0.6112(2) 0.017 Uani 1 1 d . . .
O3 O 0.97715(16) 0.5914(3) 0.6747(2) 0.015 Uani 1 1 d . A .
H3 H 1.0101 0.5974 0.6862 0.018 Uiso 1 1 calc R . .
O4 O 0.92020(15) 0.4944(3) 0.6235(2) 0.013 Uani 1 1 d . A .
O5 O 0.91101(15) 0.5829(2) 0.7350(2) 0.011 Uani 1 1 d . A .
O6 O 0.87284(16) 0.4618(3) 0.7033(2) 0.016 Uani 1 1 d . A .
H6 H 0.8652 0.4187 0.7240 0.019 Uiso 1 1 calc R . .
O7 O 0.82995(17) 0.5624(3) 0.6306(2) 0.016 Uani 1 1 d . . .
O8 O 0.85444(16) 0.6820(3) 0.6921(2) 0.015 Uani 1 1 d . . .
H8 H 0.8398 0.7235 0.7066 0.018 Uiso 1 1 calc R H .
O9 O 1.0257(2) 0.5147(4) 0.6008(3) 0.031 Uani 1 1 d . . .
O10 O 0.8540(2) 0.7102(3) 0.4827(3) 0.030 Uani 1 1 d . . .
O11 O 0.7814(5) 0.7755(7) 0.5974(6) 0.097 Uani 1 1 d U . .
O12 O 0.92607(18) 0.6388(3) 0.4582(2) 0.023 Uani 1 1 d . . .
O13 O 0.93275(17) 0.6692(3) 0.9550(2) 0.015 Uani 1 1 d . . .
H13 H 0.9067 0.6999 0.9388 0.018 Uiso 1 1 calc R . .
O14 O 1.01325(16) 0.6468(3) 0.9391(2) 0.013 Uani 1 1 d . H .
O15 O 0.94954(16) 0.5316(3) 0.9654(2) 0.014 Uani 1 1 d . . .
O16 O 1.02139(16) 0.5120(3) 0.9179(2) 0.016 Uani 1 1 d . H .
H16 H 1.0293 0.4816 0.8859 0.019 Uiso 1 1 calc R . .
O17 O 1.12887(18) 0.4793(3) 0.9793(2) 0.023 Uani 1 1 d . H .
O18 O 0.99719(18) 0.6884(3) 0.5717(2) 0.020 Uani 1 1 d . . .
O19 O 0.99415(18) 0.7481(3) 0.6634(2) 0.017 Uani 1 1 d . . .
O20 O 1.03884(18) 0.7960(3) 0.5960(3) 0.023 Uani 1 1 d . . .
O21 O 0.8951(2) 0.7996(3) 0.6521(3) 0.033 Uani 1 1 d . . .
O22 O 0.87886(19) 0.4001(3) 0.5059(2) 0.023 Uani 1 1 d . . .
O23 O 0.9452(2) 0.4668(3) 0.4988(3) 0.025 Uani 1 1 d . . .
O24 O 0.9302(2) 0.3565(3) 0.4456(3) 0.029 Uani 1 1 d . . .
O25 O 0.8824(2) 0.3403(3) 0.6278(3) 0.023 Uani 1 1 d . . .
O26 O 0.7832(2) 0.4925(4) 0.4949(3) 0.035 Uani 1 1 d . . .
O27 O 0.7603(2) 0.6096(3) 0.5146(3) 0.030 Uani 1 1 d . . .
O28 O 0.7069(2) 0.5286(5) 0.4546(3) 0.045 Uani 1 1 d . . .
O29 O 0.85974(18) 0.5381(3) 0.4140(2) 0.024 Uani 1 1 d . . .
O30 O 0.78083(19) 0.4149(3) 0.6314(3) 0.022 Uani 1 1 d . . .
O31 O 0.77610(19) 0.4815(3) 0.7212(2) 0.023 Uani 1 1 d . . .
O32 O 0.7203(2) 0.3940(3) 0.6830(3) 0.029 Uani 1 1 d . . .
O33 O 0.7599(2) 0.6362(3) 0.6827(3) 0.032 Uani 1 1 d . . .
O34 O 0.93715(17) 0.4749(3) 0.8311(2) 0.016 Uani 1 1 d . H .
O35 O 0.95634(16) 0.3797(3) 0.9033(2) 0.017 Uani 1 1 d . H .
O36 O 0.93327(17) 0.3556(3) 0.7955(2) 0.018 Uani 1 1 d . H .
O37 O 0.83770(18) 0.3354(3) 0.7380(2) 0.020 Uani 1 1 d . . .
O38 O 0.86651(17) 0.5856(3) 0.8580(2) 0.021 Uani 1 1 d . A .
O39 O 0.84491(18) 0.6858(3) 0.9123(3) 0.024 Uani 1 1 d . H .
O40 O 0.79920(19) 0.6492(3) 0.8166(2) 0.025 Uani 1 1 d . A .
O41 O 0.8306(2) 0.6288(4) 1.0310(3) 0.032 Uani 1 1 d . . .
O42 O 0.9781(2) 0.7913(3) 0.8931(3) 0.028 Uani 1 1 d . . .
O43 O 0.9308(2) 0.7113(3) 0.8251(3) 0.026 Uani 1 1 d . A .
O44 O 0.9503(2) 0.8243(3) 0.7887(3) 0.031 Uani 1 1 d . A .
O45 O 0.8587(3) 0.9210(5) 0.7655(5) 0.029 Uani 0.60 1 d PU A 1
O45' O 0.9339(5) 0.8323(9) 0.9929(7) 0.031 Uiso 0.40 1 d P A 2
O46 O 1.00464(17) 0.6009(3) 0.8006(2) 0.021 Uani 1 1 d . A .
O47 O 1.08223(16) 0.5922(3) 0.8527(2) 0.020 Uani 1 1 d . H .
O48 O 1.06346(18) 0.6060(3) 0.7448(2) 0.026 Uani 1 1 d . H .
O49 O 1.0959(2) 0.7301(4) 0.9366(3) 0.036 Uani 1 1 d . H .
O50 O 1.0537(3) 0.4223(4) 0.8449(4) 0.049 Uani 1 1 d . . .
O51 O 1.0674(2) 0.3698(4) 0.9467(3) 0.038 Uani 1 1 d . . .
O52 O 1.1175(3) 0.3422(6) 0.8815(5) 0.081 Uani 1 1 d . . .
O53 O 1.0934(5) 0.2152(6) 0.7882(7) 0.056 Uani 0.70 1 d P B 1
O53' O 1.1014(7) 0.1943(12) 0.8006(9) 0.030 Uiso 0.30 1 d PD C 2
C1 C 0.9388(3) 0.8684(4) 0.5946(4) 0.025 Uani 1 1 d . . .
C2 C 0.9038(3) 0.8562(5) 0.6321(5) 0.034 Uani 1 1 d . D .
C3 C 0.8856(9) 0.9279(13) 0.6449(12) 0.051 Uani 0.60 1 d P D 1
H3A H 0.8948 0.9409 0.6879 0.062 Uiso 0.60 1 calc PR D 1
H3B H 0.8528 0.9297 0.6327 0.062 Uiso 0.60 1 calc PR D 1
C4 C 0.9079(4) 0.9746(6) 0.6045(5) 0.047 Uani 1 1 d U . .
H4 H 0.8921 1.0196 0.5920 0.056 Uiso 1 1 calc R D 1
C5 C 0.9541(4) 0.9829(5) 0.6435(5) 0.048 Uani 1 1 d . D .
H5A H 0.9526 0.9938 0.6857 0.057 Uiso 1 1 calc R . .
H5B H 0.9708 1.0205 0.6279 0.057 Uiso 1 1 calc R . .
C6 C 0.9763(3) 0.9095(5) 0.6389(4) 0.033 Uani 1 1 d . D .
H6A H 0.9840 0.8863 0.6787 0.040 Uiso 1 1 calc R . .
H6B H 1.0035 0.9138 0.6222 0.040 Uiso 1 1 calc R . .
C7 C 0.9158(3) 0.9282(5) 0.5515(4) 0.031 Uani 1 1 d U D .
C8' C 0.8742(10) 0.8932(13) 0.4999(16) 0.042 Uani 0.40 1 d P D 2
H8'1 H 0.8527 0.8709 0.5204 0.063 Uiso 0.40 1 calc PR D 2
H8'2 H 0.8862 0.8582 0.4761 0.063 Uiso 0.40 1 calc PR D 2
H8'3 H 0.8593 0.9302 0.4732 0.063 Uiso 0.40 1 calc PR D 2
C9 C 0.9458(4) 0.9602(5) 0.5124(5) 0.043 Uani 1 1 d . . .
H9A H 0.9490 0.9272 0.4805 0.065 Uiso 1 1 calc R D .
H9B H 0.9751 0.9701 0.5374 0.065 Uiso 1 1 calc R . .
H9C H 0.9326 1.0038 0.4942 0.065 Uiso 1 1 calc R . .
C10 C 0.9526(3) 0.8035(4) 0.5631(4) 0.021 Uani 1 1 d . H .
H10A H 0.9584 0.8184 0.5236 0.026 Uiso 1 1 calc R . .
H10B H 0.9271 0.7709 0.5550 0.026 Uiso 1 1 calc R . .
C11 C 0.9386(3) 0.2839(4) 0.5804(3) 0.021 Uani 1 1 d . . .
C12 C 0.9042(3) 0.2900(4) 0.6203(4) 0.023 Uani 1 1 d . H .
C13 C 0.9033(3) 0.2202(4) 0.6513(4) 0.030 Uani 1 1 d . . .
H13A H 0.8739 0.1974 0.6391 0.036 Uiso 1 1 calc R H .
H13B H 0.9106 0.2253 0.6956 0.036 Uiso 1 1 calc R . .
C14 C 0.9391(3) 0.1794(4) 0.6287(4) 0.030 Uani 1 1 d U H .
H14 H 0.9518 0.1391 0.6548 0.036 Uiso 1 1 calc R . .
C15 C 0.9190(4) 0.1598(5) 0.5624(5) 0.041 Uani 1 1 d . . .
H15A H 0.8889 0.1397 0.5583 0.050 Uiso 1 1 calc R H .
H15B H 0.9381 0.1260 0.5466 0.050 Uiso 1 1 calc R . .
C16 C 0.9175(3) 0.2320(4) 0.5296(4) 0.030 Uani 1 1 d . H .
H16A H 0.9349 0.2305 0.4976 0.036 Uiso 1 1 calc R . .
H16B H 0.8866 0.2455 0.5116 0.036 Uiso 1 1 calc R . .
C17 C 0.9728(3) 0.2377(5) 0.6233(4) 0.027 Uani 1 1 d . H .
C18 C 0.9942(4) 0.2744(6) 0.6817(4) 0.039 Uani 1 1 d . . .
H18A H 1.0150 0.3100 0.6733 0.059 Uiso 1 1 calc R H .
H18B H 1.0102 0.2401 0.7102 0.059 Uiso 1 1 calc R . .
H18C H 0.9711 0.2968 0.6991 0.059 Uiso 1 1 calc R . .
C19 C 1.0115(3) 0.2102(5) 0.5947(5) 0.038 Uani 1 1 d . . .
H19A H 0.9992 0.1855 0.5571 0.057 Uiso 1 1 calc R H .
H19B H 1.0301 0.1780 0.6228 0.057 Uiso 1 1 calc R . .
H19C H 1.0295 0.2497 0.5863 0.057 Uiso 1 1 calc R . .
C20 C 0.9560(3) 0.3532(5) 0.5620(4) 0.027 Uani 1 1 d . H .
H20A H 0.9863 0.3450 0.5549 0.032 Uiso 1 1 calc R . .
H20B H 0.9590 0.3855 0.5967 0.032 Uiso 1 1 calc R . .
C21 C 0.7823(3) 0.5340(4) 0.3629(4) 0.023 Uani 1 1 d . H .
C22 C 0.8323(3) 0.5243(4) 0.3698(4) 0.022 Uani 1 1 d . . .
C23 C 0.8415(3) 0.4958(6) 0.3105(4) 0.035 Uani 1 1 d . . .
H23A H 0.8547 0.4484 0.3155 0.042 Uiso 1 1 calc R . .
H23B H 0.8611 0.5273 0.2932 0.042 Uiso 1 1 calc R . .
C24 C 0.7934(3) 0.4946(6) 0.2714(4) 0.035 Uani 1 1 d . . .
H24 H 0.7920 0.4940 0.2270 0.042 Uiso 1 1 calc R . .
C25 C 0.7678(4) 0.4340(6) 0.2941(5) 0.042 Uani 1 1 d . . .
H25A H 0.7386 0.4265 0.2668 0.051 Uiso 1 1 calc R . .
H25B H 0.7850 0.3899 0.2973 0.051 Uiso 1 1 calc R . .
C26 C 0.7623(3) 0.4588(5) 0.3557(4) 0.036 Uani 1 1 d . . .
H26A H 0.7783 0.4276 0.3878 0.043 Uiso 1 1 calc R . .
H26B H 0.7305 0.4597 0.3580 0.043 Uiso 1 1 calc R . .
C27 C 0.7714(3) 0.5600(5) 0.2939(4) 0.028 Uani 1 1 d . . .
C28 C 0.7933(3) 0.6294(6) 0.2857(4) 0.037 Uani 1 1 d . . .
H28A H 0.8253 0.6258 0.3015 0.056 Uiso 1 1 calc R . .
H28B H 0.7809 0.6660 0.3075 0.056 Uiso 1 1 calc R . .
H28C H 0.7877 0.6411 0.2428 0.056 Uiso 1 1 calc R . .
C29 C 0.7214(3) 0.5669(6) 0.2692(5) 0.038 Uani 1 1 d . . .
H29A H 0.7068 0.5226 0.2748 0.058 Uiso 1 1 calc R . .
H29B H 0.7161 0.5783 0.2262 0.058 Uiso 1 1 calc R . .
H29C H 0.7095 0.6042 0.2908 0.058 Uiso 1 1 calc R . .
C30 C 0.7699(3) 0.5840(5) 0.4073(4) 0.026 Uani 1 1 d . . .
H30A H 0.7453 0.6136 0.3856 0.031 Uiso 1 1 calc R H .
H30B H 0.7956 0.6152 0.4214 0.031 Uiso 1 1 calc R . .
C31 C 0.6948(3) 0.5644(5) 0.6427(4) 0.027 Uani 1 1 d . . .
C32 C 0.7211(3) 0.6231(5) 0.6795(4) 0.026 Uani 1 1 d . H .
C33 C 0.6877(3) 0.6649(6) 0.7056(4) 0.036 Uani 1 1 d . . .
H33A H 0.6953 0.6641 0.7502 0.044 Uiso 1 1 calc R H .
H33B H 0.6866 0.7140 0.6917 0.044 Uiso 1 1 calc R . .
C34 C 0.6442(3) 0.6283(5) 0.6821(4) 0.034 Uani 1 1 d . H .
H34 H 0.6208 0.6375 0.7058 0.040 Uiso 1 1 calc R . .
C35 C 0.6301(4) 0.6457(7) 0.6136(4) 0.045 Uani 1 1 d . . .
H35A H 0.6001 0.6275 0.5963 0.054 Uiso 1 1 calc R H .
H35B H 0.6306 0.6967 0.6064 0.054 Uiso 1 1 calc R . .
C36 C 0.6658(3) 0.6077(5) 0.5875(4) 0.032 Uani 1 1 d . H .
H36A H 0.6846 0.6417 0.5715 0.038 Uiso 1 1 calc R . .
H36B H 0.6519 0.5757 0.5547 0.038 Uiso 1 1 calc R . .
C37 C 0.6587(3) 0.5495(6) 0.6810(4) 0.033 Uani 1 1 d . H .
C38 C 0.6772(4) 0.5223(6) 0.7441(4) 0.041 Uani 1 1 d . . .
H38A H 0.7005 0.5539 0.7647 0.061 Uiso 1 1 calc R H .
H38B H 0.6896 0.4755 0.7417 0.061 Uiso 1 1 calc R . .
H38C H 0.6533 0.5201 0.7667 0.061 Uiso 1 1 calc R . .
C39 C 0.6224(3) 0.5016(7) 0.6495(4) 0.042 Uani 1 1 d . . .
H39A H 0.6103 0.5195 0.6089 0.064 Uiso 1 1 calc R H .
H39B H 0.5987 0.4995 0.6724 0.064 Uiso 1 1 calc R . .
H39C H 0.6345 0.4547 0.6467 0.064 Uiso 1 1 calc R . .
C40 C 0.7213(3) 0.5090(4) 0.6187(3) 0.022 Uani 1 1 d . H .
H40A H 0.7428 0.5334 0.5990 0.027 Uiso 1 1 calc R . .
H40B H 0.7005 0.4836 0.5866 0.027 Uiso 1 1 calc R . .
C41 C 0.8509(2) 0.3290(4) 0.8473(3) 0.017 Uani 1 1 d . . .
C42 C 0.8300(2) 0.3086(4) 0.7837(3) 0.017 Uani 1 1 d . H .
C43 C 0.7971(3) 0.2506(4) 0.7865(4) 0.023 Uani 1 1 d . . .
H43A H 0.8060 0.2065 0.7695 0.027 Uiso 1 1 calc R H .
H43B H 0.7668 0.2636 0.7651 0.027 Uiso 1 1 calc R . .
C44 C 0.8002(2) 0.2448(4) 0.8541(4) 0.019 Uani 1 1 d . H .
H44 H 0.7735 0.2229 0.8652 0.023 Uiso 1 1 calc R . .
C45 C 0.8429(3) 0.2085(4) 0.8806(4) 0.028 Uani 1 1 d . . .
H45A H 0.8467 0.1658 0.8575 0.034 Uiso 1 1 calc R H .
H45B H 0.8442 0.1957 0.9232 0.034 Uiso 1 1 calc R . .
C46 C 0.8791(3) 0.2652(4) 0.8751(4) 0.022 Uani 1 1 d . H .
H46A H 0.8975 0.2768 0.9151 0.026 Uiso 1 1 calc R . .
H46B H 0.8987 0.2488 0.8484 0.026 Uiso 1 1 calc R . .
C47 C 0.8084(2) 0.3219(4) 0.8759(3) 0.016 Uani 1 1 d . H .
C48 C 0.7714(3) 0.3742(4) 0.8494(4) 0.021 Uani 1 1 d . . .
H48A H 0.7647 0.3705 0.8054 0.032 Uiso 1 1 calc R H .
H48B H 0.7813 0.4218 0.8612 0.032 Uiso 1 1 calc R . .
H48C H 0.7447 0.3635 0.8647 0.032 Uiso 1 1 calc R . .
C49 C 0.8182(3) 0.3300(5) 0.9445(4) 0.027 Uani 1 1 d . . .
H49A H 0.8418 0.2976 0.9626 0.040 Uiso 1 1 calc R H .
H49B H 0.7913 0.3197 0.9596 0.040 Uiso 1 1 calc R . .
H49C H 0.8276 0.3781 0.9552 0.040 Uiso 1 1 calc R . .
C50 C 0.8730(2) 0.4013(4) 0.8540(3) 0.016 Uani 1 1 d . H .
H50A H 0.8720 0.4201 0.8944 0.019 Uiso 1 1 calc R . .
H50B H 0.8556 0.4332 0.8237 0.019 Uiso 1 1 calc R . .
C51 C 0.7692(2) 0.6022(4) 0.9455(3) 0.018 Uani 1 1 d . . .
C52 C 0.7915(3) 0.6232(5) 1.0103(4) 0.028 Uani 1 1 d . H .
C53 C 0.7535(3) 0.6368(6) 1.0422(4) 0.040 Uani 1 1 d . . .
H53A H 0.7515 0.6870 1.0520 0.047 Uiso 1 1 calc R H .
H53B H 0.7570 0.6090 1.0797 0.047 Uiso 1 1 calc R . .
C54 C 0.7130(3) 0.6131(6) 0.9957(4) 0.033 Uani 1 1 d . H .
H54 H 0.6873 0.5986 1.0135 0.040 Uiso 1 1 calc R . .
C55 C 0.7021(3) 0.6719(5) 0.9485(4) 0.036 Uani 1 1 d . . .
H55A H 0.7007 0.7180 0.9679 0.043 Uiso 1 1 calc R H .
H55B H 0.6736 0.6630 0.9201 0.043 Uiso 1 1 calc R . .
C56 C 0.7420(3) 0.6680(5) 0.9162(4) 0.027 Uani 1 1 d . H .
H56A H 0.7603 0.7109 0.9234 0.033 Uiso 1 1 calc R . .
H56B H 0.7316 0.6615 0.8723 0.033 Uiso 1 1 calc R . .
C57 C 0.7315(3) 0.5537(5) 0.9616(4) 0.025 Uani 1 1 d . H .
C58 C 0.7496(3) 0.4921(5) 0.9993(4) 0.033 Uani 1 1 d . . .
H58A H 0.7257 0.4696 1.0149 0.049 Uiso 1 1 calc R H .
H58B H 0.7729 0.5076 1.0331 0.049 Uiso 1 1 calc R . .
H58C H 0.7622 0.4585 0.9748 0.049 Uiso 1 1 calc R . .
C59 C 0.6982(3) 0.5286(5) 0.9060(4) 0.028 Uani 1 1 d . . .
H59A H 0.6866 0.5689 0.8809 0.043 Uiso 1 1 calc R H .
H59B H 0.6736 0.5043 0.9186 0.043 Uiso 1 1 calc R . .
H59C H 0.7130 0.4965 0.8828 0.043 Uiso 1 1 calc R . .
C60 C 0.8002(2) 0.5684(4) 0.9100(3) 0.018 Uani 1 1 d . H .
H60A H 0.7826 0.5366 0.8797 0.022 Uiso 1 1 calc R . .
H60B H 0.8220 0.5395 0.9378 0.022 Uiso 1 1 calc R . .
C61 C 0.8852(5) 0.8937(7) 0.8741(6) 0.018 Uani 0.60 1 d P A 1
C62 C 0.8748(4) 0.9410(7) 0.8157(6) 0.022 Uani 0.60 1 d PU A 1
C63 C 0.8821(6) 1.0154(8) 0.8342(8) 0.037 Uani 0.60 1 d P A 1
H63A H 0.8552 1.0440 0.8195 0.045 Uiso 0.60 1 calc PR A 1
H63B H 0.9074 1.0359 0.8196 0.045 Uiso 0.60 1 calc PR A 1
C64 C 0.8923(6) 1.0089(8) 0.9037(7) 0.032 Uani 0.60 1 d P A 1
H64 H 0.9066 1.0512 0.9254 0.038 Uiso 0.60 1 calc PR A 1
C65 C 0.8503(6) 0.9865(8) 0.9221(8) 0.038 Uani 0.60 1 d P A 1
H65A H 0.8251 1.0170 0.9036 0.046 Uiso 0.60 1 calc PR A 1
H65B H 0.8537 0.9880 0.9664 0.046 Uiso 0.60 1 calc PR A 1
C66 C 0.8427(6) 0.9092(8) 0.8980(7) 0.029 Uani 0.60 1 d P A 1
H66A H 0.8397 0.8765 0.9307 0.035 Uiso 0.60 1 calc PR A 1
H66B H 0.8159 0.9058 0.8654 0.035 Uiso 0.60 1 calc PR A 1
C67 C 0.9211(5) 0.9418(8) 0.9150(7) 0.030 Uani 0.60 1 d P A 1
C68 C 0.9650(5) 0.9521(8) 0.8929(9) 0.039 Uani 0.60 1 d P A 1
H68A H 0.9583 0.9674 0.8508 0.058 Uiso 0.60 1 calc PR A 1
H68B H 0.9814 0.9078 0.8962 0.058 Uiso 0.60 1 calc PR A 1
H68C H 0.9832 0.9876 0.9177 0.058 Uiso 0.60 1 calc PR A 1
C69 C 0.9333(7) 0.9172(12) 0.9796(7) 0.045 Uani 0.60 1 d P A 1
H69A H 0.9061 0.9098 0.9950 0.068 Uiso 0.60 1 calc PR A 1
H69B H 0.9516 0.9528 1.0041 0.068 Uiso 0.60 1 calc PR A 1
H69C H 0.9499 0.8733 0.9817 0.068 Uiso 0.60 1 calc PR A 1
C70 C 0.8930(3) 0.8180(4) 0.8603(4) 0.029 Uani 0.60 1 d P A 1
H70A H 0.8681 0.8042 0.8273 0.034 Uiso 0.60 1 calc PR A 1
H70B H 0.8894 0.7910 0.8962 0.034 Uiso 0.60 1 calc PR A 1
C61' C 0.9069(7) 0.8924(11) 0.8943(9) 0.019 Uiso 0.40 1 d P A 2
C62' C 0.9190(7) 0.8827(12) 0.9630(10) 0.028 Uiso 0.40 1 d P A 2
C63' C 0.9084(7) 0.9506(12) 0.9897(10) 0.029 Uiso 0.40 1 d P A 2
H63C H 0.9356 0.9735 1.0126 0.034 Uiso 0.40 1 calc PR A 2
H63D H 0.8871 0.9441 1.0164 0.034 Uiso 0.40 1 calc PR A 2
C64' C 0.8867(9) 0.9948(15) 0.9303(13) 0.040 Uiso 0.40 1 d P A 2
H64' H 0.8682 1.0359 0.9369 0.048 Uiso 0.40 1 calc PR A 2
C65' C 0.9285(13) 1.012(2) 0.9054(18) 0.068 Uiso 0.40 1 d P A 2
H65C H 0.9217 1.0484 0.8740 0.082 Uiso 0.40 1 calc PR A 2
H65D H 0.9524 1.0293 0.9382 0.082 Uiso 0.40 1 calc PR A 2
C66' C 0.9428(10) 0.9484(15) 0.8799(13) 0.042 Uiso 0.40 1 d P A 2
H66C H 0.9734 0.9354 0.8999 0.051 Uiso 0.40 1 calc PR A 2
H66D H 0.9410 0.9532 0.8361 0.051 Uiso 0.40 1 calc PR A 2
C67' C 0.8621(8) 0.9358(15) 0.8925(10) 0.041 Uiso 0.40 1 d PDU A 2
C68' C 0.8271(10) 0.8940(17) 0.9145(13) 0.053 Uiso 0.40 1 d PD A 2
H68D H 0.8142 0.8597 0.8838 0.080 Uiso 0.40 1 calc PR A 2
H68E H 0.8038 0.9255 0.9222 0.080 Uiso 0.40 1 calc PR A 2
H68F H 0.8407 0.8697 0.9518 0.080 Uiso 0.40 1 calc PR A 2
C69' C 0.8396(13) 0.963(2) 0.8291(12) 0.078 Uiso 0.40 1 d PDU A 2
H69D H 0.8610 0.9900 0.8122 0.116 Uiso 0.40 1 calc PR A 2
H69E H 0.8142 0.9925 0.8324 0.116 Uiso 0.40 1 calc PR A 2
H69F H 0.8292 0.9229 0.8028 0.116 Uiso 0.40 1 calc PR A 2
C70' C 0.8930(3) 0.8180(4) 0.8603(4) 0.029 Uani 0.40 1 d P A 2
H70C H 0.8693 0.8249 0.8240 0.034 Uiso 0.40 1 calc PR A 2
H70D H 0.8823 0.7848 0.8876 0.034 Uiso 0.40 1 calc PR A 2
C71 C 1.0961(2) 0.7482(4) 0.8299(4) 0.020 Uani 1 1 d . . .
C72 C 1.1115(3) 0.7576(5) 0.8972(4) 0.027 Uani 1 1 d . H .
C73 C 1.1482(3) 0.8123(5) 0.9073(4) 0.036 Uani 1 1 d . . .
H73A H 1.1771 0.7918 0.9274 0.043 Uiso 1 1 calc R H .
H73B H 1.1410 0.8520 0.9315 0.043 Uiso 1 1 calc R . .
C74 C 1.1488(3) 0.8347(5) 0.8429(4) 0.029 Uani 1 1 d . H .
H74 H 1.1619 0.8820 0.8395 0.034 Uiso 1 1 calc R . .
C75 C 1.1718(3) 0.7744(5) 0.8148(5) 0.040 Uani 1 1 d . . .
H75A H 1.1777 0.7881 0.7751 0.048 Uiso 1 1 calc R H .
H75B H 1.2001 0.7606 0.8417 0.048 Uiso 1 1 calc R . .
C76 C 1.1372(3) 0.7144(5) 0.8084(5) 0.038 Uani 1 1 d . H .
H76A H 1.1491 0.6741 0.8340 0.046 Uiso 1 1 calc R . .
H76B H 1.1287 0.6986 0.7660 0.046 Uiso 1 1 calc R . .
C77 C 1.0992(3) 0.8277(5) 0.8104(4) 0.028 Uani 1 1 d . H .
C78 C 1.0676(3) 0.8743(5) 0.8348(5) 0.039 Uani 1 1 d . . .
H78A H 1.0720 0.8679 0.8785 0.059 Uiso 1 1 calc R H .
H78B H 1.0369 0.8620 0.8159 0.059 Uiso 1 1 calc R . .
H78C H 1.0732 0.9232 0.8259 0.059 Uiso 1 1 calc R . .
C79 C 1.0931(4) 0.8369(6) 0.7420(4) 0.045 Uani 1 1 d . . .
H79A H 1.1141 0.8067 0.7271 0.068 Uiso 1 1 calc R H .
H79B H 1.0986 0.8858 0.7329 0.068 Uiso 1 1 calc R . .
H79C H 1.0627 0.8240 0.7225 0.068 Uiso 1 1 calc R . .
C80 C 1.0510(2) 0.7137(4) 0.8097(3) 0.019 Uani 1 1 d . H .
H80A H 1.0364 0.7344 0.7707 0.023 Uiso 1 1 calc R . .
H80B H 1.0326 0.7254 0.8393 0.023 Uiso 1 1 calc R . .
C81 C 1.0525(7) 0.2185(10) 0.8752(7) 0.027 Uani 0.70 1 d PU B 1
C82 C 1.0771(5) 0.1828(9) 0.8274(7) 0.035 Uani 0.70 1 d PU B 1
C83 C 1.0780(5) 0.1051(8) 0.8358(7) 0.038 Uani 0.70 1 d PU B 1
H83A H 1.1085 0.0881 0.8521 0.045 Uiso 0.70 1 calc PR B 1
H83B H 1.0658 0.0807 0.7975 0.045 Uiso 0.70 1 calc PR B 1
C84 C 1.0483(5) 0.0953(8) 0.8809(7) 0.037 Uani 0.70 1 d PD B 1
H84 H 1.0345 0.0480 0.8808 0.044 Uiso 0.70 1 calc PR B 1
C85 C 1.0759(5) 0.1199(8) 0.9431(7) 0.040 Uani 0.70 1 d PD B 1
H85A H 1.0609 0.1062 0.9759 0.047 Uiso 0.70 1 calc PR B 1
H85B H 1.1059 0.0990 0.9509 0.047 Uiso 0.70 1 calc PR B 1
C86 C 1.0787(4) 0.2010(8) 0.9389(6) 0.033 Uani 0.70 1 d PDU B 1
H86A H 1.0652 0.2237 0.9699 0.040 Uiso 0.70 1 calc PR B 1
H86B H 1.1100 0.2165 0.9443 0.040 Uiso 0.70 1 calc PR B 1
C87 C 1.0155(4) 0.1562(7) 0.8642(7) 0.030 Uani 0.70 1 d P B 1
C88 C 0.9865(5) 0.1491(7) 0.7996(8) 0.038 Uani 0.70 1 d P B 1
H88A H 0.9663 0.1892 0.7911 0.057 Uiso 0.70 1 calc PR B 1
H88B H 0.9692 0.1058 0.7967 0.057 Uiso 0.70 1 calc PR B 1
H88C H 1.0058 0.1480 0.7702 0.057 Uiso 0.70 1 calc PR B 1
C89 C 0.9839(4) 0.1669(9) 0.9085(7) 0.040 Uani 0.70 1 d P B 1
H89A H 0.9640 0.2063 0.8949 0.059 Uiso 0.70 1 calc PR B 1
H89B H 1.0015 0.1768 0.9488 0.059 Uiso 0.70 1 calc PR B 1
H89C H 0.9664 0.1244 0.9097 0.059 Uiso 0.70 1 calc PR B 1
C81' C 1.0518(12) 0.2120(18) 0.8660(12) 0.013 Uiso 0.30 1 d PU C 2
C82' C 1.0815(10) 0.1740(19) 0.8418(11) 0.027 Uiso 0.30 1 d PDU C 2
C83' C 1.0707(12) 0.101(2) 0.8575(16) 0.039 Uiso 0.30 1 d P C 2
H83C H 1.0981 0.0730 0.8711 0.047 Uiso 0.30 1 calc PR C 2
H83D H 1.0519 0.0769 0.8225 0.047 Uiso 0.30 1 calc PR C 2
C84' C 1.0458(11) 0.110(2) 0.9082(16) 0.043 Uiso 0.30 1 d PD C 2
H84' H 1.0295 0.0678 0.9188 0.051 Uiso 0.30 1 calc PR C 2
C85' C 1.0797(11) 0.1444(17) 0.9608(13) 0.035 Uiso 0.30 1 d PD C 2
H85C H 1.0670 0.1528 0.9968 0.042 Uiso 0.30 1 calc PR C 2
H85D H 1.1076 0.1172 0.9722 0.042 Uiso 0.30 1 calc PR C 2
C86' C 1.0860(11) 0.2131(15) 0.9268(14) 0.028 Uiso 0.30 1 d PDU C 2
H86C H 1.0809 0.2542 0.9509 0.034 Uiso 0.30 1 calc PR C 2
H86D H 1.1166 0.2157 0.9195 0.034 Uiso 0.30 1 calc PR C 2
C87' C 1.0153(10) 0.1765(16) 0.8802(12) 0.025 Uiso 0.30 1 d PDU C 2
C88' C 0.9917(11) 0.2048(18) 0.9281(13) 0.035 Uiso 0.30 1 d PD C 2
H88D H 0.9667 0.1744 0.9309 0.052 Uiso 0.30 1 calc PR C 2
H88E H 0.9808 0.2522 0.9171 0.052 Uiso 0.30 1 calc PR C 2
H88F H 1.0126 0.2061 0.9671 0.052 Uiso 0.30 1 calc PR C 2
C89' C 0.9801(11) 0.1673(18) 0.8212(14) 0.030 Uiso 0.30 1 d P C 2
H89D H 0.9945 0.1505 0.7892 0.045 Uiso 0.30 1 calc PR C 2
H89E H 0.9657 0.2124 0.8093 0.045 Uiso 0.30 1 calc PR C 2
H89F H 0.9577 0.1333 0.8276 0.045 Uiso 0.30 1 calc PR C 2
C90 C 1.0376(4) 0.2903(5) 0.8526(5) 0.040 Uani 0.70 1 d P B 1
H90A H 1.0076 0.2984 0.8604 0.048 Uiso 0.70 1 calc PR B 1
H90B H 1.0350 0.2909 0.8084 0.048 Uiso 0.70 1 calc PR B 1
O55 O 0.8141(3) 0.8000(4) 0.7168(3) 0.041 Uani 1 1 d . E 2
O56 O 0.7945(2) 0.7932(4) 0.4089(3) 0.043 Uani 1 1 d . F 2
O57 O 0.7635(3) 0.7890(4) 0.8027(3) 0.047 Uani 1 1 d . G 2
O58 O 1.0461(3) 0.4497(6) 0.7139(4) 0.061 Uani 1 1 d . H 2
O59 O 0.6961(3) 0.7190(7) 0.4706(4) 0.078 Uani 1 1 d . I 2
O60 O 1.1594(3) 0.4980(4) 0.8715(3) 0.044 Uani 1 1 d . J 2
O62 O 0.7425(4) 0.3583(5) 0.4979(4) 0.068 Uani 1 1 d . K 2
O63 O 0.7883(2) 0.2426(3) 0.6413(3) 0.031 Uani 1 1 d . L 2
O65 O 0.6413(7) 0.8220(12) 0.6330(10) 0.073 Uani 0.50 1 d PU M 2
O64 O 0.8945(8) 0.3296(13) 0.3091(10) 0.076 Uani 0.50 1 d PU N 2
O66 O 1.1809(7) 0.3562(12) 0.8217(9) 0.069 Uani 0.50 1 d PU O 2
C3' C 0.8776(14) 0.923(2) 0.6300(18) 0.051 Uani 0.40 1 d P D 2
H3'1 H 0.8740 0.9375 0.6706 0.062 Uiso 0.40 1 calc PR D 2
H3'2 H 0.8481 0.9190 0.6029 0.062 Uiso 0.40 1 calc PR D 2
C8 C 0.8730(7) 0.9073(9) 0.5142(11) 0.042 Uani 0.60 1 d P D 1
H8A H 0.8543 0.8870 0.5399 0.063 Uiso 0.60 1 calc PR D 1
H8B H 0.8779 0.8726 0.4845 0.063 Uiso 0.60 1 calc PR D 1
H8C H 0.8582 0.9484 0.4934 0.063 Uiso 0.60 1 calc PR D 1
C90' C 1.0376(4) 0.2903(5) 0.8526(5) 0.040 Uani 0.30 1 d P C 2
H90C H 1.0089 0.2966 0.8650 0.048 Uiso 0.30 1 calc PR C 2
H90D H 1.0316 0.2962 0.8083 0.048 Uiso 0.30 1 calc PR C 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'
O O 0.0106 0.0060 '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'
Bi Bi -4.027 10.608 '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
O4 Bi1 O2 89.91(19) . .
O4 Bi1 O3 72.16(18) . .
O2 Bi1 O3 71.53(18) . .
O4 Bi1 O1 69.80(17) . .
O2 Bi1 O1 67.35(17) . .
O3 Bi1 O1 122.76(16) . .
O4 Bi1 O18 150.92(17) . .
O2 Bi1 O18 80.40(17) . .
O3 Bi1 O18 78.76(17) . .
O1 Bi1 O18 128.87(17) . .
O4 Bi1 O9 88.87(19) . .
O2 Bi1 O9 140.25(18) . .
O3 Bi1 O9 70.33(18) . .
O1 Bi1 O9 146.7(2) . .
O18 Bi1 O9 81.7(2) . .
O4 Bi1 O23 78.59(17) . .
O2 Bi1 O23 146.05(18) . .
O3 Bi1 O23 132.09(18) . .
O1 Bi1 O23 78.71(17) . .
O18 Bi1 O23 123.39(16) . .
O9 Bi1 O23 72.0(2) . .
O4 Bi1 O12 137.65(17) . .
O2 Bi1 O12 91.93(18) . .
O3 Bi1 O12 147.23(18) . .
O1 Bi1 O12 72.04(16) . .
O18 Bi1 O12 70.51(17) . .
O9 Bi1 O12 114.80(17) . .
O23 Bi1 O12 76.59(17) . .
O2 Bi2 O7 91.4(2) . .
O2 Bi2 O1 72.07(19) . .
O7 Bi2 O1 72.29(18) . .
O2 Bi2 O8 70.74(18) . .
O7 Bi2 O8 69.49(17) . .
O1 Bi2 O8 124.86(17) . .
O2 Bi2 O10 84.9(2) . .
O7 Bi2 O10 147.9(2) . .
O1 Bi2 O10 76.25(19) . .
O8 Bi2 O10 137.24(19) . .
O2 Bi2 O27 155.13(19) . .
O7 Bi2 O27 81.38(19) . .
O1 Bi2 O27 83.06(18) . .
O8 Bi2 O27 127.12(17) . .
O10 Bi2 O27 88.7(2) . .
O2 Bi2 O11 121.9(3) . .
O7 Bi2 O11 116.6(3) . .
O1 Bi2 O11 161.3(3) . .
O8 Bi2 O11 73.6(3) . .
O10 Bi2 O11 91.9(3) . .
O27 Bi2 O11 82.2(3) . .
O4 Bi3 O7 90.91(19) . .
O4 Bi3 O1 72.22(17) . .
O7 Bi3 O1 70.77(17) . .
O4 Bi3 O6 68.64(17) . .
O7 Bi3 O6 70.71(18) . .
O1 Bi3 O6 123.43(17) . .
O4 Bi3 O22 84.48(18) . .
O7 Bi3 O22 150.41(18) . .
O1 Bi3 O22 80.02(17) . .
O6 Bi3 O22 132.81(18) . .
O4 Bi3 O25 81.42(18) . .
O7 Bi3 O25 139.93(18) . .
O1 Bi3 O25 140.38(17) . .
O6 Bi3 O25 69.87(18) . .
O22 Bi3 O25 68.25(17) . .
O4 Bi3 O30 142.13(17) . .
O7 Bi3 O30 81.91(17) . .
O1 Bi3 O30 137.18(17) . .
O6 Bi3 O30 73.92(17) . .
O22 Bi3 O30 118.66(17) . .
O25 Bi3 O30 80.68(17) . .
O4 Bi3 O26 137.90(19) . .
O7 Bi3 O26 86.1(2) . .
O1 Bi3 O26 67.17(18) . .
O6 Bi3 O26 146.27(19) . .
O22 Bi3 O26 78.2(2) . .
O25 Bi3 O26 125.0(2) . .
O30 Bi3 O26 78.94(19) . .
O5 Bi4 O4 94.37(18) . .
O5 Bi4 O6 73.81(19) . .
O4 Bi4 O6 72.88(18) . .
O5 Bi4 O3 72.59(17) . .
O4 Bi4 O3 70.66(17) . .
O6 Bi4 O3 127.39(18) . .
O5 Bi4 O34 77.43(17) . .
O4 Bi4 O34 152.56(17) . .
O6 Bi4 O34 79.68(16) . .
O3 Bi4 O34 129.11(16) . .
O5 Bi4 O46 66.84(17) . .
O4 Bi4 O46 130.18(16) . .
O6 Bi4 O46 134.72(17) . .
O3 Bi4 O46 59.85(15) . .
O34 Bi4 O46 70.87(14) . .
O5 Bi4 O36 116.86(15) . .
O4 Bi4 O36 119.66(16) . .
O6 Bi4 O36 69.14(16) . .
O3 Bi4 O36 163.47(15) . .
O34 Bi4 O36 47.34(14) . .
O46 Bi4 O36 109.81(14) . .
O5 Bi4 O58 138.2(2) . .
O4 Bi4 O58 96.9(2) . .
O6 Bi4 O58 147.9(2) . .
O3 Bi4 O58 73.5(2) . .
O34 Bi4 O58 106.68(19) . .
O46 Bi4 O58 75.2(2) . .
O36 Bi4 O58 91.7(2) . .
O7 Bi5 O5 91.10(18) . .
O7 Bi5 O8 75.36(19) . .
O5 Bi5 O8 71.40(17) . .
O7 Bi5 O6 71.12(18) . .
O5 Bi5 O6 67.98(17) . .
O8 Bi5 O6 125.76(16) . .
O7 Bi5 O31 87.46(18) . .
O5 Bi5 O31 141.75(18) . .
O8 Bi5 O31 143.78(18) . .
O6 Bi5 O31 75.47(17) . .
O7 Bi5 O33 76.4(2) . .
O5 Bi5 O33 144.78(18) . .
O8 Bi5 O33 73.59(19) . .
O6 Bi5 O33 134.09(18) . .
O31 Bi5 O33 71.46(19) . .
O7 Bi5 O38 170.59(17) . .
O5 Bi5 O38 79.73(15) . .
O8 Bi5 O38 103.36(17) . .
O6 Bi5 O38 103.11(15) . .
O31 Bi5 O38 98.40(16) . .
O33 Bi5 O38 112.37(17) . .
O7 Bi5 O40 140.21(18) . .
O5 Bi5 O40 116.42(17) . .
O8 Bi5 O40 86.40(17) . .
O6 Bi5 O40 144.04(16) . .
O31 Bi5 O40 87.05(18) . .
O33 Bi5 O40 64.49(17) . .
O38 Bi5 O40 48.05(14) . .
O2 Bi6 O5 91.50(19) . .
O2 Bi6 O8 74.60(19) . .
O5 Bi6 O8 70.05(17) . .
O2 Bi6 O3 70.50(18) . .
O5 Bi6 O3 70.71(16) . .
O8 Bi6 O3 125.72(18) . .
O2 Bi6 O19 85.39(18) . .
O5 Bi6 O19 144.88(16) . .
O8 Bi6 O19 141.02(17) . .
O3 Bi6 O19 75.32(16) . .
O2 Bi6 O21 75.0(2) . .
O5 Bi6 O21 138.25(19) . .
O8 Bi6 O21 68.30(19) . .
O3 Bi6 O21 135.35(17) . .
O19 Bi6 O21 74.43(18) . .
O2 Bi6 O43 157.86(19) . .
O5 Bi6 O43 77.20(17) . .
O8 Bi6 O43 83.60(18) . .
O3 Bi6 O43 121.65(16) . .
O19 Bi6 O43 114.79(17) . .
O21 Bi6 O43 100.68(19) . .
O2 Bi6 O46 127.32(17) . .
O5 Bi6 O46 63.47(15) . .
O8 Bi6 O46 127.71(15) . .
O3 Bi6 O46 57.88(15) . .
O19 Bi6 O46 91.03(14) . .
O21 Bi6 O46 152.96(19) . .
O43 Bi6 O46 64.41(16) . .
O2 Bi6 O44 139.58(17) . .
O5 Bi6 O44 123.35(15) . .
O8 Bi6 O44 97.04(18) . .
O3 Bi6 O44 136.01(18) . .
O19 Bi6 O44 76.89(16) . .
O21 Bi6 O44 65.34(19) . .
O43 Bi6 O44 46.21(16) . .
O46 Bi6 O44 89.47(15) . .
O15 Bi7 O14 90.76(19) . .
O15 Bi7 O13 72.88(18) . .
O14 Bi7 O13 70.72(18) . .
O15 Bi7 O16 69.25(17) . .
O14 Bi7 O16 68.12(18) . .
O13 Bi7 O16 122.40(17) . .
O15 Bi7 O34 83.35(17) . .
O14 Bi7 O34 138.87(17) . .
O13 Bi7 O34 142.98(17) . .
O16 Bi7 O34 71.78(16) . .
O15 Bi7 O43 144.72(18) . .
O14 Bi7 O43 89.78(19) . .
O13 Bi7 O43 74.07(17) . .
O16 Bi7 O43 141.81(17) . .
O34 Bi7 O43 117.65(16) . .
O15 Bi7 O38 84.96(17) . .
O14 Bi7 O38 146.19(17) . .
O13 Bi7 O38 75.99(17) . .
O16 Bi7 O38 138.90(17) . .
O34 Bi7 O38 73.97(17) . .
O43 Bi7 O38 75.39(19) . .
O15 Bi7 O46 141.41(18) . .
O14 Bi7 O46 81.72(16) . .
O13 Bi7 O46 136.96(18) . .
O16 Bi7 O46 72.86(16) . .
O34 Bi7 O46 78.19(16) . .
O43 Bi7 O46 73.42(17) . .
O38 Bi7 O46 121.02(15) . .
O14 Bi8 O14 90.8(3) . 2_757
O14 Bi8 O13 70.77(18) . .
O14 Bi8 O13 72.20(18) 2_757 .
O14 Bi8 O13 72.20(18) . 2_757
O14 Bi8 O13 70.77(17) 2_757 2_757
O13 Bi8 O13 126.2(2) . 2_757
O14 Bi8 O42 77.98(18) . .
O14 Bi8 O42 150.06(19) 2_757 .
O13 Bi8 O42 77.89(18) . .
O13 Bi8 O42 129.35(18) 2_757 .
O14 Bi8 O42 150.06(19) . 2_757
O14 Bi8 O42 77.98(18) 2_757 2_757
O13 Bi8 O42 129.35(18) . 2_757
O13 Bi8 O42 77.89(18) 2_757 2_757
O42 Bi8 O42 124.1(3) . 2_757
O14 Bi8 O45' 108.0(4) . 2_757
O14 Bi8 O45' 133.9(3) 2_757 2_757
O13 Bi8 O45' 153.4(3) . 2_757
O13 Bi8 O45' 75.6(4) 2_757 2_757
O42 Bi8 O45' 76.0(3) . 2_757
O42 Bi8 O45' 64.7(3) 2_757 2_757
O14 Bi8 O45' 133.9(3) . .
O14 Bi8 O45' 108.0(4) 2_757 .
O13 Bi8 O45' 75.6(4) . .
O13 Bi8 O45' 153.4(3) 2_757 .
O42 Bi8 O45' 64.7(3) . .
O42 Bi8 O45' 76.0(3) 2_757 .
O45' Bi8 O45' 88.9(7) 2_757 .
O14 Bi9 O15 92.65(19) . 2_757
O14 Bi9 O16 72.71(19) . .
O15 Bi9 O16 72.08(18) 2_757 .
O14 Bi9 O13 70.97(18) . 2_757
O15 Bi9 O13 71.17(18) 2_757 2_757
O16 Bi9 O13 126.01(18) . 2_757
O14 Bi9 O47 88.63(17) . .
O15 Bi9 O47 146.11(18) 2_757 .
O16 Bi9 O47 76.04(17) . .
O13 Bi9 O47 139.90(18) 2_757 .
O14 Bi9 O17 157.67(18) . .
O15 Bi9 O17 78.94(18) 2_757 .
O16 Bi9 O17 85.00(18) . .
O13 Bi9 O17 124.02(17) 2_757 .
O47 Bi9 O17 87.21(17) . .
O14 Bi9 O49 72.16(19) . .
O15 Bi9 O49 140.1(2) 2_757 .
O16 Bi9 O49 132.38(18) . .
O13 Bi9 O49 69.00(19) 2_757 .
O47 Bi9 O49 72.0(2) . .
O17 Bi9 O49 126.81(19) . .
O15 Bi10 O15 94.7(3) 2_757 .
O15 Bi10 O16 72.47(18) 2_757 2_757
O15 Bi10 O16 71.24(18) . 2_757
O15 Bi10 O16 71.24(18) 2_757 .
O15 Bi10 O16 72.47(18) . .
O16 Bi10 O16 125.3(3) 2_757 .
O15 Bi10 O35 147.74(16) 2_757 .
O15 Bi10 O35 82.42(17) . .
O16 Bi10 O35 134.72(16) 2_757 .
O16 Bi10 O35 77.34(16) . .
O15 Bi10 O35 82.42(17) 2_757 2_757
O15 Bi10 O35 147.74(16) . 2_757
O16 Bi10 O35 77.34(16) 2_757 2_757
O16 Bi10 O35 134.72(16) . 2_757
O35 Bi10 O35 116.4(2) . 2_757
O15 Bi10 O51 135.13(19) 2_757 2_757
O15 Bi10 O51 90.54(18) . 2_757
O16 Bi10 O51 67.3(2) 2_757 2_757
O16 Bi10 O51 150.91(18) . 2_757
O35 Bi10 O51 77.12(18) . 2_757
O35 Bi10 O51 70.39(17) 2_757 2_757
O15 Bi10 O51 90.54(18) 2_757 .
O15 Bi10 O51 135.13(19) . .
O16 Bi10 O51 150.91(18) 2_757 .
O16 Bi10 O51 67.3(2) . .
O35 Bi10 O51 70.39(17) . .
O35 Bi10 O51 77.12(18) 2_757 .
O51 Bi10 O51 116.0(3) 2_757 .
O20 S1 O19 114.3(3) . .
O20 S1 O18 112.7(3) . .
O19 S1 O18 109.8(3) . .
O20 S1 C10 107.8(4) . .
O19 S1 C10 106.5(3) . .
O18 S1 C10 105.1(4) . .
O24 S2 O22 113.8(4) . .
O24 S2 O23 111.8(3) . .
O22 S2 O23 111.8(3) . .
O24 S2 C20 107.0(4) . .
O22 S2 C20 106.9(4) . .
O23 S2 C20 104.9(4) . .
O26 S3 O28 113.8(5) . .
O26 S3 O27 110.8(4) . .
O28 S3 O27 113.2(4) . .
O26 S3 C30 107.5(4) . .
O28 S3 C30 107.9(4) . .
O27 S3 C30 102.8(4) . .
O32 S4 O30 112.6(4) . .
O32 S4 O31 112.1(3) . .
O30 S4 O31 112.3(3) . .
O32 S4 C40 108.9(4) . .
O30 S4 C40 102.7(3) . .
O31 S4 C40 107.7(4) . .
O36 S5 O35 114.2(3) . .
O36 S5 O34 110.9(3) . .
O35 S5 O34 111.5(3) . .
O36 S5 C50 109.6(3) . .
O35 S5 C50 106.7(3) . .
O34 S5 C50 103.3(3) . .
O39 S6 O40 113.4(4) . .
O39 S6 O38 113.3(3) . .
O40 S6 O38 110.8(3) . .
O39 S6 C60 107.9(3) . .
O40 S6 C60 106.7(4) . .
O38 S6 C60 104.0(3) . .
O44 S7 O42 113.6(4) . .
O44 S7 O43 112.1(3) . .
O42 S7 O43 111.1(4) . .
O44 S7 C70 109.3(4) . .
O42 S7 C70 107.4(4) . .
O43 S7 C70 102.7(4) . .
O48 S8 O47 112.2(3) . .
O48 S8 O46 111.5(3) . .
O47 S8 O46 112.1(3) . .
O48 S8 C80 108.1(4) . .
O47 S8 C80 108.3(4) . .
O46 S8 C80 104.2(4) . .
O52 S9 O51 110.3(6) . .
O52 S9 O50 114.3(7) . .
O51 S9 O50 111.8(4) . .
O52 S9 C90 107.8(5) . .
O51 S9 C90 108.1(5) . .
O50 S9 C90 104.1(5) . .
Bi2 O1 Bi3 102.10(18) . .
Bi2 O1 Bi1 102.25(19) . .
Bi3 O1 Bi1 100.28(18) . .
Bi2 O2 Bi6 117.8(2) . .
Bi2 O2 Bi1 118.2(2) . .
Bi6 O2 Bi1 115.0(2) . .
Bi1 O3 Bi6 102.64(18) . .
Bi1 O3 Bi4 101.8(2) . .
Bi6 O3 Bi4 98.93(17) . .
Bi4 O4 Bi3 116.8(2) . .
Bi4 O4 Bi1 115.3(2) . .
Bi3 O4 Bi1 117.4(2) . .
Bi4 O5 Bi5 117.5(2) . .
Bi4 O5 Bi6 117.73(19) . .
Bi5 O5 Bi6 113.5(2) . .
Bi4 O6 Bi3 101.65(17) . .
Bi4 O6 Bi5 100.7(2) . .
Bi3 O6 Bi5 97.84(18) . .
Bi5 O7 Bi2 116.9(2) . .
Bi5 O7 Bi3 120.0(2) . .
Bi2 O7 Bi3 114.6(2) . .
Bi5 O8 Bi6 105.03(19) . .
Bi5 O8 Bi2 97.96(18) . .
Bi6 O8 Bi2 96.58(17) . .
Bi7 O13 Bi8 101.99(19) . .
Bi7 O13 Bi9 101.00(19) . 2_757
Bi8 O13 Bi9 99.75(18) . 2_757
Bi8 O14 Bi9 116.9(2) . .
Bi8 O14 Bi7 116.3(2) . .
Bi9 O14 Bi7 118.4(2) . .
Bi10 O15 Bi7 118.9(2) . .
Bi10 O15 Bi9 114.1(2) . 2_757
Bi7 O15 Bi9 114.9(2) . 2_757
Bi9 O16 Bi10 102.63(18) . .
Bi9 O16 Bi7 100.6(2) . .
Bi10 O16 Bi7 99.36(18) . .
S1 O18 Bi1 133.2(3) . .
S1 O19 Bi6 129.5(3) . .
C2 O21 Bi6 142.6(7) . .
S2 O22 Bi3 126.3(3) . .
S2 O23 Bi1 132.0(3) . .
C12 O25 Bi3 149.5(5) . .
S3 O26 Bi3 137.6(4) . .
S3 O27 Bi2 127.7(3) . .
S4 O30 Bi3 132.3(3) . .
S4 O31 Bi5 127.4(3) . .
C32 O33 Bi5 137.2(6) . .
S5 O34 Bi7 138.9(3) . .
S5 O34 Bi4 112.9(3) . .
Bi7 O34 Bi4 107.52(18) . .
S5 O35 Bi10 132.2(3) . .
S5 O36 Bi4 88.4(2) . .
S6 O38 Bi7 134.9(3) . .
S6 O38 Bi5 100.8(3) . .
Bi7 O38 Bi5 108.54(16) . .
S6 O40 Bi5 100.2(3) . .
S7 O42 Bi8 135.6(4) . .
S7 O43 Bi7 131.1(3) . .
S7 O43 Bi6 110.5(3) . .
Bi7 O43 Bi6 107.2(2) . .
S7 O44 Bi6 91.2(3) . .
C62' O45' Bi8 141.3(15) . .
S8 O46 Bi7 133.3(3) . .
S8 O46 Bi4 129.1(3) . .
Bi7 O46 Bi4 93.02(14) . .
S8 O46 Bi6 113.9(3) . .
Bi7 O46 Bi6 96.66(16) . .
Bi4 O46 Bi6 71.33(11) . .
S8 O47 Bi9 127.5(3) . .
C72 O49 Bi9 135.4(7) . .
S9 O51 Bi10 130.7(4) . .
C2 C1 C10 115.7(7) . .
C2 C1 C7 100.4(7) . .
C10 C1 C7 115.4(7) . .
C2 C1 C6 103.2(8) . .
C10 C1 C6 117.6(7) . .
C7 C1 C6 102.1(7) . .
O21 C2 C3' 127.3(17) . .
O21 C2 C1 125.2(8) . .
C3' C2 C1 106.7(17) . .
O21 C2 C3 127.2(12) . .
C1 C2 C3 107.4(12) . .
C2 C3 C4 100.3(15) . .
C5 C4 C3 101.2(13) . .
C5 C4 C3' 114.4(19) . .
C5 C4 C7 103.5(9) . .
C3 C4 C7 106.9(12) . .
C3' C4 C7 97.5(15) . .
C4 C5 C6 103.6(9) . .
C5 C6 C1 102.5(8) . .
C8 C7 C9 110.6(13) . .
C8 C7 C4 109.6(11) . .
C9 C7 C4 115.4(9) . .
C8 C7 C1 113.3(10) . .
C9 C7 C1 113.7(8) . .
C4 C7 C1 93.2(7) . .
C9 C7 C8' 102.7(15) . .
C4 C7 C8' 123.1(14) . .
C1 C7 C8' 108.8(11) . .
C1 C10 S1 117.0(6) . .
C20 C11 C12 114.9(7) . .
C20 C11 C17 115.8(7) . .
C12 C11 C17 97.7(6) . .
C20 C11 C16 118.0(7) . .
C12 C11 C16 104.7(7) . .
C17 C11 C16 103.1(7) . .
O25 C12 C13 125.0(7) . .
O25 C12 C11 128.1(7) . .
C13 C12 C11 106.9(7) . .
C12 C13 C14 102.1(7) . .
C13 C14 C17 101.6(7) . .
C13 C14 C15 106.2(8) . .
C17 C14 C15 103.6(7) . .
C14 C15 C16 102.4(7) . .
C11 C16 C15 104.1(7) . .
C18 C17 C14 116.1(7) . .
C18 C17 C11 113.5(7) . .
C14 C17 C11 94.7(7) . .
C18 C17 C19 106.6(8) . .
C14 C17 C19 111.8(8) . .
C11 C17 C19 114.0(7) . .
C11 C20 S2 118.0(6) . .
C30 C21 C22 113.7(7) . .
C30 C21 C26 120.5(7) . .
C22 C21 C26 105.5(7) . .
C30 C21 C27 115.3(7) . .
C22 C21 C27 98.0(6) . .
C26 C21 C27 100.7(7) . .
O29 C22 C21 125.4(8) . .
O29 C22 C23 125.9(8) . .
C21 C22 C23 108.7(7) . .
C22 C23 C24 100.2(7) . .
C25 C24 C27 101.8(8) . .
C25 C24 C23 108.1(8) . .
C27 C24 C23 103.1(7) . .
C26 C25 C24 103.7(8) . .
C25 C26 C21 105.4(8) . .
C28 C27 C29 108.6(8) . .
C28 C27 C24 115.3(8) . .
C29 C27 C24 114.9(8) . .
C28 C27 C21 112.4(7) . .
C29 C27 C21 112.0(7) . .
C24 C27 C21 93.1(7) . .
C21 C30 S3 118.6(6) . .
C40 C31 C32 116.7(7) . .
C40 C31 C37 124.9(8) . .
C32 C31 C37 100.7(7) . .
C40 C31 C36 109.6(6) . .
C32 C31 C36 101.1(7) . .
C37 C31 C36 100.4(6) . .
O33 C32 C33 127.5(9) . .
O33 C32 C31 126.2(8) . .
C33 C32 C31 106.0(7) . .
C34 C33 C32 104.0(8) . .
C33 C34 C35 107.3(9) . .
C33 C34 C37 102.5(7) . .
C35 C34 C37 102.1(8) . .
C36 C35 C34 102.1(7) . .
C35 C36 C31 105.7(7) . .
C39 C37 C38 109.6(9) . .
C39 C37 C34 114.0(8) . .
C38 C37 C34 111.3(8) . .
C39 C37 C31 112.8(7) . .
C38 C37 C31 114.4(8) . .
C34 C37 C31 94.1(7) . .
C31 C40 S4 120.4(6) . .
C42 C41 C50 114.9(6) . .
C42 C41 C46 106.1(6) . .
C50 C41 C46 118.0(6) . .
C42 C41 C47 98.4(6) . .
C50 C41 C47 115.1(6) . .
C46 C41 C47 101.9(6) . .
O37 C42 C41 125.8(7) . .
O37 C42 C43 126.3(7) . .
C41 C42 C43 107.9(6) . .
C42 C43 C44 101.2(6) . .
C45 C44 C43 107.7(7) . .
C45 C44 C47 103.9(6) . .
C43 C44 C47 102.9(6) . .
C44 C45 C46 103.1(6) . .
C41 C46 C45 103.0(6) . .
C49 C47 C48 107.7(6) . .
C49 C47 C44 113.8(6) . .
C48 C47 C44 115.6(6) . .
C49 C47 C41 113.8(6) . .
C48 C47 C41 113.0(6) . .
C44 C47 C41 92.6(5) . .
C41 C50 S5 113.9(5) . .
C60 C51 C52 114.4(6) . .
C60 C51 C56 116.8(6) . .
C52 C51 C56 106.7(6) . .
C60 C51 C57 116.4(6) . .
C52 C51 C57 97.8(6) . .
C56 C51 C57 102.4(6) . .
O41 C52 C53 127.3(8) . .
O41 C52 C51 127.3(7) . .
C53 C52 C51 105.3(7) . .
C52 C53 C54 102.7(7) . .
C53 C54 C55 107.1(9) . .
C53 C54 C57 103.3(7) . .
C55 C54 C57 103.7(7) . .
C54 C55 C56 102.2(7) . .
C55 C56 C51 103.9(7) . .
C58 C57 C59 109.4(8) . .
C58 C57 C54 115.0(7) . .
C59 C57 C54 112.9(7) . .
C58 C57 C51 113.0(7) . .
C59 C57 C51 113.0(7) . .
C54 C57 C51 92.8(6) . .
C51 C60 S6 115.2(5) . .
C70 C61 C66 116.1(11) . .
C70 C61 C62 112.8(10) . .
C66 C61 C62 98.4(10) . .
C70 C61 C67 123.7(11) . .
C66 C61 C67 102.8(11) . .
C62 C61 C67 98.9(10) . .
O45 C62 C63 125.3(13) . .
O45 C62 C61 125.6(13) . .
C63 C62 C61 108.6(11) . .
C62 C63 C64 101.4(12) . .
C65 C64 C63 107.6(14) . .
C65 C64 C67 102.5(13) . .
C63 C64 C67 102.9(12) . .
C64 C65 C66 104.1(12) . .
C61 C66 C65 103.2(13) . .
C69 C67 C68 107.3(14) . .
C69 C67 C64 115.7(13) . .
C68 C67 C64 110.5(13) . .
C69 C67 C61 113.0(14) . .
C68 C67 C61 115.7(12) . .
C64 C67 C61 94.4(11) . .
C61 C70 S7 124.5(8) . .
C62' C61' C67' 96.6(16) . .
C62' C61' C66' 104.7(18) . .
C67' C61' C66' 105.8(18) . .
O45' C62' C63' 124(2) . .
O45' C62' C61' 130(2) . .
C63' C62' C61' 106.1(18) . .
C62' C63' C64' 101.8(18) . .
C67' C64' C65' 108(2) . .
C67' C64' C63' 99(2) . .
C65' C64' C63' 101(2) . .
C66' C65' C64' 108(3) . .
C65' C66' C61' 101(2) . .
C68' C67' C64' 121(2) . .
C68' C67' C69' 106(2) . .
C64' C67' C69' 110(3) . .
C68' C67' C61' 113(2) . .
C64' C67' C61' 92.6(18) . .
C69' C67' C61' 114(2) . .
C72 C71 C80 115.6(7) . .
C72 C71 C76 104.9(7) . .
C80 C71 C76 117.9(7) . .
C72 C71 C77 98.2(6) . .
C80 C71 C77 115.7(6) . .
C76 C71 C77 101.9(7) . .
O49 C72 C71 126.9(8) . .
O49 C72 C73 125.4(8) . .
C71 C72 C73 107.5(7) . .
C72 C73 C74 101.8(7) . .
C73 C74 C75 106.3(8) . .
C73 C74 C77 103.0(7) . .
C75 C74 C77 103.2(7) . .
C76 C75 C74 102.9(7) . .
C75 C76 C71 104.3(7) . .
C78 C77 C79 110.6(9) . .
C78 C77 C74 114.9(8) . .
C79 C77 C74 111.7(8) . .
C78 C77 C71 112.5(7) . .
C79 C77 C71 112.9(8) . .
C74 C77 C71 93.4(6) . .
C71 C80 S8 116.3(6) . .
C90 C81 C86 125.6(12) . .
C90 C81 C82 108.2(13) . .
C86 C81 C82 108.4(14) . .
C90 C81 C87 117.4(14) . .
C86 C81 C87 101.5(14) . .
C82 C81 C87 89.9(11) . .
O53 C82 C83 125.0(15) . .
O53 C82 C81 125.4(15) . .
C83 C82 C81 109.6(14) . .
C82 C83 C84 102.2(12) . .
C83 C84 C87 101.3(11) . .
C83 C84 C85 106.5(12) . .
C87 C84 C85 101.5(13) . .
C86 C85 C84 105.8(11) . .
C81 C86 C85 104.3(13) . .
C84 C87 C89 114.1(12) . .
C84 C87 C88 112.7(13) . .
C89 C87 C88 108.0(12) . .
C84 C87 C81 96.5(11) . .
C89 C87 C81 108.4(12) . .
C88 C87 C81 117.0(12) . .
C82' C81' C87' 118(3) . .
C82' C81' C86' 89(3) . .
C87' C81' C86' 103(2) . .
O53' C82' C81' 126(3) . .
O53' C82' C83' 128(3) . .
C81' C82' C83' 102(3) . .
C82' C83' C84' 104(3) . .
C83' C84' C85' 105(3) . .
C83' C84' C87' 98(3) . .
C85' C84' C87' 102(3) . .
C86' C85' C84' 96(2) . .
C81' C86' C85' 107(3) . .
C81' C87' C88' 121(3) . .
C81' C87' C89' 108(2) . .
C88' C87' C89' 108(2) . .
C81' C87' C84' 93(2) . .
C88' C87' C84' 109(3) . .
C89' C87' C84' 119(3) . .
C81 C90 S9 116.3(10) . .
C2 C3' C4 101(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Bi1 O4 2.197(5) .
Bi1 O2 2.225(5) .
Bi1 O3 2.299(5) .
Bi1 O1 2.486(5) .
Bi1 O18 2.639(6) .
Bi1 O9 2.659(6) .
Bi1 O23 2.707(6) .
Bi1 O12 2.831(5) .
Bi2 O2 2.133(5) .
Bi2 O7 2.162(5) .
Bi2 O1 2.316(5) .
Bi2 O8 2.549(5) .
Bi2 O10 2.586(6) .
Bi2 O27 2.654(6) .
Bi2 O11 2.928(14) .
Bi3 O4 2.176(5) .
Bi3 O7 2.178(5) .
Bi3 O1 2.380(5) .
Bi3 O6 2.464(5) .
Bi3 O22 2.639(5) .
Bi3 O25 2.663(6) .
Bi3 O30 2.676(6) .
Bi3 O26 2.754(6) .
Bi4 O5 2.091(5) .
Bi4 O4 2.141(5) .
Bi4 O6 2.278(5) .
Bi4 O3 2.422(5) .
Bi4 O34 2.642(5) .
Bi4 O46 3.096(5) .
Bi4 O36 3.224(5) .
Bi4 O58 3.226(8) .
Bi5 O7 2.127(5) .
Bi5 O5 2.199(4) .
Bi5 O8 2.291(5) .
Bi5 O6 2.482(5) .
Bi5 O31 2.600(6) .
Bi5 O33 2.699(6) .
Bi5 O38 2.960(5) .
Bi5 O40 2.981(6) .
Bi6 O2 2.144(5) .
Bi6 O5 2.209(5) .
Bi6 O8 2.354(5) .
Bi6 O3 2.421(5) .
Bi6 O19 2.587(5) .
Bi6 O21 2.644(6) .
Bi6 O43 2.819(6) .
Bi6 O46 3.214(5) .
Bi6 O44 3.286(6) .
Bi7 O15 2.170(5) .
Bi7 O14 2.170(5) .
Bi7 O13 2.341(5) .
Bi7 O16 2.521(5) .
Bi7 O34 2.594(5) .
Bi7 O43 2.695(6) .
Bi7 O38 2.698(5) .
Bi7 O46 2.713(5) .
Bi8 O14 2.137(5) .
Bi8 O14 2.137(5) 2_757
Bi8 O13 2.367(5) .
Bi8 O13 2.367(5) 2_757
Bi8 O42 2.695(6) .
Bi8 O42 2.695(6) 2_757
Bi8 O45' 2.868(17) 2_757
Bi8 O45' 2.868(17) .
Bi9 O14 2.152(5) .
Bi9 O15 2.185(5) 2_757
Bi9 O16 2.302(5) .
Bi9 O13 2.415(5) 2_757
Bi9 O47 2.610(5) .
Bi9 O17 2.672(6) .
Bi9 O49 2.869(7) .
Bi9 O41 2.999(6) 2_757
Bi10 O15 2.160(5) 2_757
Bi10 O15 2.160(5) .
Bi10 O16 2.367(5) 2_757
Bi10 O16 2.367(5) .
Bi10 O35 2.735(5) .
Bi10 O35 2.735(5) 2_757
Bi10 O51 3.078(6) 2_757
Bi10 O51 3.078(6) .
S1 O20 1.447(6) .
S1 O19 1.457(5) .
S1 O18 1.468(6) .
S1 C10 1.772(8) .
S2 O24 1.448(6) .
S2 O22 1.468(6) .
S2 O23 1.482(6) .
S2 C20 1.775(9) .
S3 O26 1.451(7) .
S3 O28 1.456(7) .
S3 O27 1.485(7) .
S3 C30 1.782(8) .
S4 O32 1.459(6) .
S4 O30 1.464(6) .
S4 O31 1.466(6) .
S4 C40 1.782(8) .
S5 O36 1.448(5) .
S5 O35 1.466(5) .
S5 O34 1.483(5) .
S5 C50 1.782(7) .
S6 O39 1.449(6) .
S6 O40 1.462(6) .
S6 O38 1.477(5) .
S6 C60 1.793(7) .
S7 O44 1.446(6) .
S7 O42 1.459(7) .
S7 O43 1.488(7) .
S7 C70 1.781(10) .
S8 O48 1.444(5) .
S8 O47 1.461(5) .
S8 O46 1.482(5) .
S8 C80 1.768(9) .
S9 O52 1.459(9) .
S9 O51 1.478(8) .
S9 O50 1.511(9) .
S9 C90 1.763(10) .
O13 Bi9 2.415(5) 2_757
O15 Bi9 2.185(5) 2_757
O21 C2 1.223(11) .
O25 C12 1.204(10) .
O29 C22 1.200(10) .
O33 C32 1.206(11) .
O37 C42 1.223(9) .
O41 C52 1.202(11) .
O45 C62 1.205(16) .
O45' C62' 1.21(3) .
O49 C72 1.220(11) .
O53 C82 1.272(19) .
O53' C82' 1.281(10) .
C1 C2 1.524(12) .
C1 C10 1.536(11) .
C1 C7 1.575(11) .
C1 C6 1.576(13) .
C2 C3' 1.51(4) .
C2 C3 1.53(3) .
C3 C4 1.54(3) .
C4 C5 1.519(18) .
C4 C3' 1.55(4) .
C4 C7 1.555(15) .
C5 C6 1.576(13) .
C7 C8 1.47(2) .
C7 C9 1.537(13) .
C7 C8' 1.68(3) .
C11 C20 1.520(12) .
C11 C12 1.534(10) .
C11 C17 1.552(12) .
C11 C16 1.556(12) .
C12 C13 1.512(11) .
C13 C14 1.524(12) .
C14 C17 1.545(12) .
C14 C15 1.551(14) .
C15 C16 1.565(12) .
C17 C18 1.523(13) .
C17 C19 1.563(12) .
C21 C30 1.497(12) .
C21 C22 1.525(11) .
C21 C26 1.561(12) .
C21 C27 1.610(11) .
C22 C23 1.534(12) .
C23 C24 1.561(13) .
C24 C25 1.549(15) .
C24 C27 1.560(14) .
C25 C26 1.521(15) .
C27 C28 1.516(13) .
C27 C29 1.529(11) .
C31 C40 1.505(11) .
C31 C32 1.528(12) .
C31 C37 1.575(11) .
C31 C36 1.609(12) .
C32 C33 1.517(12) .
C33 C34 1.508(14) .
C34 C35 1.562(13) .
C34 C37 1.573(14) .
C35 C36 1.537(13) .
C37 C39 1.505(14) .
C37 C38 1.520(12) .
C41 C42 1.506(10) .
C41 C50 1.533(10) .
C41 C46 1.554(11) .
C41 C47 1.584(9) .
C42 C43 1.512(10) .
C43 C44 1.523(11) .
C44 C45 1.496(12) .
C44 C47 1.558(10) .
C45 C46 1.579(11) .
C47 C49 1.532(11) .
C47 C48 1.541(10) .
C51 C60 1.516(10) .
C51 C52 1.543(11) .
C51 C56 1.579(11) .
C51 C57 1.585(11) .
C52 C53 1.520(12) .
C53 C54 1.526(13) .
C54 C55 1.543(15) .
C54 C57 1.548(12) .
C55 C56 1.560(12) .
C57 C58 1.495(13) .
C57 C59 1.531(11) .
C61 C70 1.510(15) .
C61 C66 1.547(19) .
C61 C62 1.582(18) .
C61 C67 1.58(2) .
C62 C63 1.49(2) .
C63 C64 1.55(2) .
C64 C65 1.50(2) .
C64 C67 1.55(2) .
C65 C66 1.58(2) .
C67 C69 1.51(2) .
C67 C68 1.55(2) .
C61' C62' 1.54(3) .
C61' C67' 1.60(3) .
C61' C66' 1.62(3) .
C62' C63' 1.50(3) .
C63' C64' 1.62(3) .
C64' C67' 1.52(4) .
C64' C65' 1.54(5) .
C65' C66' 1.45(5) .
C67' C68' 1.507(18) .
C67' C69' 1.551(10) .
C71 C72 1.513(11) .
C71 C80 1.519(10) .
C71 C76 1.586(12) .
C71 C77 1.592(12) .
C72 C73 1.522(11) .
C73 C74 1.527(13) .
C74 C75 1.558(13) .
C74 C77 1.558(11) .
C75 C76 1.551(13) .
C77 C78 1.506(14) .
C77 C79 1.535(13) .
C81 C90 1.50(2) .
C81 C86 1.54(2) .
C81 C82 1.60(2) .
C81 C87 1.63(2) .
C82 C83 1.50(2) .
C83 C84 1.52(2) .
C84 C87 1.537(19) .
C84 C85 1.56(2) .
C85 C86 1.56(2) .
C87 C89 1.55(2) .
C87 C88 1.56(2) .
C81' C82' 1.37(5) .
C81' C87' 1.41(5) .
C81' C86' 1.55(4) .
C82' C83' 1.50(5) .
C83' C84' 1.52(5) .
C84' C85' 1.56(2) .
C84' C87' 1.63(5) .
C85' C86' 1.56(2) .
C87' C88' 1.529(19) .
C87' C89' 1.55(4) .
