# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_059252-gzq-bihhtp_20230128n
_database_code_depnum_ccdc_archive 'CCDC 2242230'
loop_
_audit_author_name
_audit_author_address
'gao zengqiang'
;Tianjin  university
China
;
_audit_update_record             
;
2023-02-16 deposited with the CCDC.	2023-05-22 downloaded from the CCDC.
;
_audit_creation_date             2023-01-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H18 Bi4 O15.294, H2 O'
_chemical_formula_sum            'C36 H20 Bi4 O16.30'
_chemical_formula_weight         1549.16
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C36 H26.8 Bi4 O19.4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -4.0111 8.9310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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'

_cell_length_a                   16.9776(17)
_cell_length_b                   14.3793(4)
_cell_length_c                   26.623(3)
_cell_angle_alpha                90
_cell_angle_beta                 143.57(2)
_cell_angle_gamma                90
_cell_volume                     3859.8(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7474
_cell_measurement_temperature    159.99(10)
_cell_measurement_theta_max      74.4090
_cell_measurement_theta_min      3.0630
_shelx_estimated_absorpt_T_max   0.445
_shelx_estimated_absorpt_T_min   0.172
_exptl_absorpt_coefficient_mu    35.795
_exptl_absorpt_correction_T_max  0.609
_exptl_absorpt_correction_T_min  0.283
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.68a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light black'
_exptl_crystal_density_diffrn    2.666
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2793
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
8 -3 -16 0.0134
-8 6 13 0.0145
2 -5 -11 0.0249
-4 9 5 0.0164
2 9 -6 0.0148
-4 -9 5 0.0125
3 7 -11 0.0163
-6 -8 10 0.0130
7 5 -14 0.0153
-9 -3 16 0.0156
-10 1 9 0.0217
5 -8 -10 0.0115
-6 6 2 0.0182
5 2 2 0.0403
-5 -7 11 0.0156
-4 6 11 0.0133
0 -9 0 0.0120

_exptl_crystal_size_max          0.076
_exptl_crystal_size_mid          0.032
_exptl_crystal_size_min          0.027
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
7.8108 -3.3212 -16.1103 0.6288 -0.7359 0.2513
-8.2381 5.5396 13.4627 -0.8527 0.5223 -0.0090
2.0638 -5.0887 -10.9952 0.5976 -0.3659 0.7135
-3.7057 8.7944 4.6465 -0.9969 -0.0786 -0.0090
2.2602 8.6959 -5.9370 -0.7603 -0.6495 -0.0090
-3.9512 -8.7133 4.7653 0.7094 0.6062 0.3596
3.3581 6.5671 -10.8256 -0.5017 -0.8189 0.2787
-6.1761 -7.5256 9.7360 0.5055 0.8254 0.2513
7.3807 5.2817 -14.2451 -0.2333 -0.9724 -0.0090
-9.4929 -2.8692 16.1213 -0.0781 0.9898 0.1194
-10.2071 0.7333 9.1089 -0.4348 0.5086 0.7432
4.7062 -7.7024 -9.7465 0.9373 -0.2249 0.2661
-6.1366 6.0385 2.3993 -0.8009 -0.0633 0.5954
5.2619 1.7839 2.1597 -0.0069 -0.0057 -1.0000
-4.9717 -7.3170 10.6511 0.5223 0.8527 -0.0090
-4.0129 5.9908 11.0029 -0.7503 0.3477 -0.4413
0.0141 -8.9784 -0.0056 0.8798 0.3467 0.1737

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            50191
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.621
_diffrn_reflns_theta_min         2.703
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      159.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00  10.00   0.50    0.15    --   47.02 -19.00-150.00   74
  2  ω    -27.00  21.00   0.50    0.15    --   47.02 -19.00-120.00   96
  3  ω    -18.00  38.00   0.50    0.15    --   47.02 -37.00 -60.00  112
  4  ω    -10.00  20.00   0.50    0.15    --   47.02 -19.00   0.00   60
  5  ω     -9.00  39.00   0.50    0.15    --   47.02 -37.00 120.00   96
  6  ω    101.00 133.00   0.50    0.59    --  105.17  45.00  30.00   64
  7  ω     89.00 175.00   0.50    0.59    --  105.17  61.00-150.00  172
  8  ω    104.00 130.00   0.50    0.59    --  105.17 113.00-112.00   52
  9  ω     31.00 102.00   0.50    0.15    --   47.02  57.00 120.00  142
 10  ω     35.00  60.00   0.50    0.59    --  105.17 -61.00   0.00   50
 11  ω      9.00  69.00   0.50    0.15    --   47.02-113.00 155.00  120
 12  ω     87.00 112.00   0.50    0.59    --  105.17-125.00   0.00   50
 13  ω     42.00  84.00   0.50    0.59    --  105.17-125.00   0.00   84
 14  ω     41.00  70.00   0.50    0.59    --  105.17-125.00 -60.00   58
 15  ω     87.00 112.00   0.50    0.59    --  105.17-125.00 -60.00   50
 16  ω     69.00 110.00   0.50    0.59    --  105.17-125.00-150.00   82
 17  ω     32.00  63.00   0.50    0.59    --  105.17 -94.00-180.00   62
 18  ω     33.00  61.00   0.50    0.59    --  105.17 -61.00 -90.00   56
 19  ω     32.00 105.00   0.50    0.59    --  105.17 -94.00 -60.00  146
 20  ω     47.00  99.00   0.50    0.59    --  105.17-113.00 155.00  104
 21  ω    -92.00 -33.00   0.50    0.59    -- -100.00 144.00  62.97  118
 22  ω    -60.00 -33.00   0.50    0.59    -- -100.00 139.00  -0.66   54
 23  ω    -57.00 -32.00   0.50    0.59    -- -100.00 125.00 -60.00   50
 24  ω    -57.00 -30.00   0.50    0.59    -- -100.00 125.00   0.00   54
 25  ω   -126.00-101.00   0.50    0.59    -- -100.00 144.00  62.97   50
 26  ω   -109.00 -30.00   0.50    0.59    -- -100.00 125.00  60.00  158
 27  ω    -86.00 -60.00   0.50    0.59    -- -100.00 125.00   0.00   52
 28  ω   -122.00 -70.00   0.50    0.59    -- -100.00 139.00  -0.66  104
 29  ω   -110.00 -84.00   0.50    0.59    -- -100.00 125.00 -60.00   52
 30  ω   -108.00 -49.00   0.50    0.59    -- -100.00 113.00-112.00  118
 31  ω   -110.00 -67.00   0.50    0.59    -- -100.00 125.00-180.00   86
 32  ω    -67.00 -16.00   0.50    0.15    --  -47.02 113.00-112.00  102
 33  ω    -72.00 -27.00   0.50    0.59    -- -100.00  61.00-150.00   90
 34  ω    -54.00 -27.00   0.50    0.59    -- -100.00  45.00-150.00   54
 35  ω    -72.00 -36.00   0.50    0.59    -- -100.00  61.00-120.00   72
 36  ω    -53.00 -28.00   0.50    0.59    -- -100.00  45.00 -90.00   50
 37  ω    -74.00 -30.00   0.50    0.59    -- -100.00  61.00 -90.00   88
 38  ω    -54.00 -29.00   0.50    0.59    -- -100.00  45.00  60.00   50
 39  ω    -53.00 -28.00   0.50    0.59    -- -100.00  45.00  90.00   50
 40  ω    -53.00 -27.00   0.50    0.59    -- -100.00  45.00  30.00   52
 41  ω    -28.00  25.00   0.50    0.15    --  -47.02  19.00-120.00  106
 42  ω    -53.00 -27.00   0.50    0.59    -- -100.00  45.00 -30.00   52
 43  ω   -127.00 -97.00   0.50    0.59    -- -100.00 -30.00  90.00   60
 44  ω   -165.00-135.00   0.50    0.59    -- -100.00 -30.00  90.00   60
 45  ω   -162.00 -85.00   0.50    0.59    -- -100.00 -45.00  60.00  154
 46  ω   -158.00 -84.00   0.50    0.59    -- -100.00 -77.00-180.00  148
 47  ω   -119.00 -34.00   0.50    0.15    --  -47.02 -57.00-120.00  170
 48  ω   -172.00 -84.00   0.50    0.59    -- -100.00 -30.00 -30.00  176
 49  ω   -135.00-109.00   0.50    0.59    -- -100.00-113.00 155.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0330434000
_diffrn_orient_matrix_UB_12      -0.0979400000
_diffrn_orient_matrix_UB_13      -0.0028172000
_diffrn_orient_matrix_UB_21      -0.0083350000
_diffrn_orient_matrix_UB_22      -0.0386611000
_diffrn_orient_matrix_UB_23      0.0496067000
_diffrn_orient_matrix_UB_31      -0.1490147000
_diffrn_orient_matrix_UB_32      -0.0195337000
_diffrn_orient_matrix_UB_33      -0.0838182000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6779
_reflns_number_total             7747
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.68a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.68a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.68a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         6.951
_refine_diff_density_min         -1.854
_refine_diff_density_rms         0.317
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         7747
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0612
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1008P)²+76.1877P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1756
_refine_ls_wR_factor_ref         0.1804
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups, All O(H,H,H,H,H,H) groups
2. Rigid bond restraints
 Bi42, O23
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
Bi42 \\sim O23: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
Uanis(Bi60) \\sim Ueq, Uanis(O5) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O11) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O23) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Sof(H5A)=Sof(H5B)=Sof(Bi74)=Sof(Bi47)=1-FVAR(1)
 Sof(Bi34)=Sof(Bi60)=Sof(O5)=Sof(O72)=Sof(H72A)=Sof(H72B)=FVAR(1)
 Fixed X: O5(0.19733) H5A(0.280169) H5B(0.18377) O11(-0.73135) O72(-0.12798)
 O78(0.070419) H78A(0.08876) H78B(0.05585) H72A(-0.059351) H72B(-0.102799)
 H11A(-0.73098) H11B(-0.79506)
 Fixed Y: O5(-1.029311) H5A(-1.014501) H5B(-1.02072) O11(-0.63147) O72(-
 0.59861) O78(-0.5864) H78A(-0.527431) H78B(-0.595461) H72A(-0.59072) H72B(-
 0.6403) H11A(-0.589451) H11B(-0.61454)
 Fixed Z: O5(0.30207) H5A(0.34905) H5B(0.26317) O11(0.61205) O72(0.396429)
 O78(0.58123) H78A(0.58835) H78B(0.60559) H72A(0.45098) H72B(0.38767)
 H11A(0.58873) H11B(0.599409)
5.a Rotating group:
 O23(H23A,H23B)
5.b Aromatic/amide H refined with riding coordinates:
 C24(H24), C4(H4), C68(H68), C13(H13), C2(H2), C55(H55), C33(H33), C65(H65),
 C9(H9), C30(H30), C35(H35), C71(H71)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi58 Bi -0.66145(4) -0.76989(3) 0.58069(2) 0.03444(16) Uani 1 1 d . . . . .
Bi42 Bi -0.15635(4) -0.72320(3) 0.58446(3) 0.03417(16) Uani 1 1 d . U . . .
Bi34 Bi -0.32807(6) -0.66459(4) 0.34743(3) 0.02524(16) Uani 0.6469(11) 1 d . .
P A 2
Bi60 Bi 0.04997(6) -0.91812(5) 0.27811(3) 0.02938(17) Uani 0.6469(11) 1 d . U P
A 2
O56 O -0.5357(8) -0.6512(6) 0.6343(5) 0.0337(16) Uani 1 1 d . . . . .
O50 O -0.0072(8) -0.3514(6) 0.8558(5) 0.0360(17) Uani 1 1 d . . . . .
O36 O -0.0399(8) -0.8445(6) 0.6326(5) 0.0353(17) Uani 1 1 d . . . . .
O38 O -0.1605(8) -0.7504(6) 0.4961(5) 0.0376(17) Uani 1 1 d . . . . .
O44 O -0.6589(8) -0.7406(6) 0.4955(5) 0.0350(17) Uani 1 1 d . . . . .
O40 O 0.4830(9) -1.1470(6) 0.8504(5) 0.0384(18) Uani 1 1 d . . . . .
O54 O 0.2069(10) -0.9684(7) 0.4103(6) 0.053(3) Uani 1 1 d . . . . .
O46 O 0.5309(9) -1.2040(7) 0.7796(5) 0.0431(19) Uani 1 1 d . . . . .
O52 O 0.0425(8) -0.2967(6) 0.7866(5) 0.0353(17) Uani 1 1 d . . . . .
O48 O -0.2651(11) -0.5424(7) 0.4253(7) 0.062(3) Uani 1 1 d . . . . .
C6 C -0.3853(9) -0.5820(7) 0.5112(6) 0.0256(19) Uani 1 1 d . . . . .
C16 C 0.1103(9) -0.9111(7) 0.5096(6) 0.0257(19) Uani 1 1 d . . . . .
O10 O 0.0120(10) -0.8495(8) 0.3304(6) 0.062(3) Uani 1 1 d . . . . .
C28 C -0.4238(10) -0.6008(7) 0.5433(6) 0.0244(19) Uani 1 1 d . . . . .
O22 O -0.4669(10) -0.6562(8) 0.3411(6) 0.056(3) Uani 1 1 d . . . . .
C8 C -0.2799(10) -0.5207(7) 0.5544(6) 0.026(2) Uani 1 1 d . . . . .
C24 C -0.3938(10) -0.5766(7) 0.6486(6) 0.028(2) Uani 1 1 d . . . . .
H24 H -0.348558 -0.546516 0.698551 0.034 Uiso 1 1 calc R U . . .
C14 C 0.0730(10) -0.8918(7) 0.5418(6) 0.026(2) Uani 1 1 d . . . . .
C18 C -0.4940(11) -0.6354(8) 0.6078(7) 0.031(2) Uani 1 1 d . . . . .
C20 C 0.2147(10) -0.9741(7) 0.5519(6) 0.025(2) Uani 1 1 d . . . . .
C26 C 0.1420(10) -0.9352(7) 0.6173(6) 0.029(2) Uani 1 1 d . . . . .
C4 C 0.1014(10) -0.9188(8) 0.6457(6) 0.031(2) Uani 1 1 d . . . . .
H4 H 0.144339 -0.951011 0.694301 0.037 Uiso 1 1 calc R U . . .
C68 C -0.1142(10) -0.4057(8) 0.6728(6) 0.028(2) Uani 1 1 d . . . . .
H68 H -0.091974 -0.389990 0.650586 0.034 Uiso 1 1 calc R U . . .
C13 C 0.3784(10) -1.0902(7) 0.6685(6) 0.029(2) Uani 1 1 d . . . . .
H13 H 0.400718 -1.106171 0.646312 0.034 Uiso 1 1 calc R U . . .
C2 C -0.2375(10) -0.5081(7) 0.5264(7) 0.028(2) Uani 1 1 d . . . . .
H2 H -0.163714 -0.468990 0.557579 0.034 Uiso 1 1 calc R U . . .
C55 C 0.2514(10) -0.9881(8) 0.5208(7) 0.031(2) Uani 1 1 d . . . . .
H55 H 0.326732 -1.025525 0.552364 0.037 Uiso 1 1 calc R U . . .
C51 C 0.2823(10) -1.0221(7) 0.6284(6) 0.026(2) Uani 1 1 d . . . . .
C33 C 0.3180(11) -1.0444(8) 0.7368(6) 0.031(2) Uani 1 1 d . . . . .
H33 H 0.297440 -1.027838 0.759846 0.038 Uiso 1 1 calc R U . . .
C61 C 0.1820(12) -0.9494(9) 0.4459(7) 0.036(2) Uani 1 1 d . . . . .
C29 C -0.3012(12) -0.5515(8) 0.4545(7) 0.035(2) Uani 1 1 d . . . . .
C7 C -0.2481(10) -0.4937(7) 0.6631(6) 0.027(2) Uani 1 1 d . . . . .
C31 C -0.3544(10) -0.5586(8) 0.6189(6) 0.029(2) Uani 1 1 d . . . . .
C53 C -0.2122(10) -0.4723(8) 0.6314(6) 0.029(2) Uani 1 1 d . . . . .
C63 C 0.0021(11) -0.8582(8) 0.6059(7) 0.034(2) Uani 1 1 d . . . . .
C65 C -0.4497(10) -0.6259(8) 0.4374(6) 0.030(2) Uani 1 1 d . . . . .
H65 H -0.521621 -0.666828 0.407181 0.036 Uiso 1 1 calc R U . . .
C9 C -0.1761(10) -0.4519(8) 0.7402(6) 0.031(2) Uani 1 1 d . . . . .
H9 H -0.197989 -0.467755 0.762591 0.037 Uiso 1 1 calc R U . . .
C37 C 0.2467(10) -1.0013(8) 0.6597(6) 0.029(2) Uani 1 1 d . . . . .
C81 C 0.4127(11) -1.1073(8) 0.7767(7) 0.035(2) Uani 1 1 d . . . . .
C75 C 0.0736(11) -0.8881(8) 0.4011(7) 0.034(2) Uani 1 1 d . . . . .
C77 C -0.0778(11) -0.3903(8) 0.7821(7) 0.032(2) Uani 1 1 d . . . . .
C39 C -0.0656(10) -0.8107(8) 0.5326(6) 0.030(2) Uani 1 1 d . . . . .
C79 C -0.4117(11) -0.6113(8) 0.4083(7) 0.034(2) Uani 1 1 d . . . . .
C30 C 0.0423(10) -0.8699(8) 0.4339(6) 0.030(2) Uani 1 1 d . . . . .
H30 H -0.027998 -0.827830 0.404693 0.036 Uiso 1 1 calc R U . . .
C67 C -0.5645(10) -0.6816(8) 0.5325(6) 0.031(2) Uani 1 1 d . . . . .
C69 C 0.4429(12) -1.1357(8) 0.7423(7) 0.035(2) Uani 1 1 d . . . . .
C35 C -0.0266(11) -0.8276(8) 0.5032(6) 0.032(2) Uani 1 1 d . . . . .
H35 H -0.069249 -0.794395 0.455074 0.038 Uiso 1 1 calc R U . . .
C71 C -0.5259(11) -0.6633(8) 0.5023(6) 0.032(2) Uani 1 1 d . . . . .
H71 H -0.570300 -0.694336 0.452822 0.039 Uiso 1 1 calc R U . . .
C25 C -0.0473(11) -0.3613(7) 0.7472(7) 0.030(2) Uani 1 1 d . . . . .
O5 O 0.197330 -1.029311 0.302070 0.084(5) Uani 0.6469(11) 1 d . U P . .
H5A H 0.280169 -1.014501 0.349050 0.126 Uiso 0.3531(11) 1 d . U P A 1
H5B H 0.183770 -1.020720 0.263170 0.126 Uiso 0.3531(11) 1 d . U P A 1
Bi74 Bi 0.16909(13) -0.83157(10) 0.34576(8) 0.0388(4) Uani 0.3531(11) 1 d . . P
A 1
Bi47 Bi -0.44659(14) -0.57513(11) 0.27865(8) 0.0423(4) Uani 0.3531(11) 1 d . .
P A 1
O11 O -0.731350 -0.631470 0.612050 0.093(4) Uani 1 1 d . U . . .
O72 O -0.127980 -0.598610 0.396429 0.055(4) Uani 0.6469(11) 1 d . . P A 2
O23 O -0.2838(16) -0.8533(11) 0.5703(11) 0.107(5) Uani 1 1 d . U . . .
H23A H -0.221767 -0.886125 0.625083 0.160 Uiso 1 1 d R U . . .
H23B H -0.349392 -0.829720 0.561511 0.160 Uiso 1 1 d R U . . .
O78 O 0.070419 -0.586400 0.581230 0.092(4) Uani 1 1 d . . . . .
H78A H 0.088760 -0.527431 0.588350 0.139 Uiso 1 1 d . U . . .
H78B H 0.055850 -0.595461 0.605590 0.139 Uiso 1 1 d . U . . .
H72A H -0.059351 -0.590720 0.450980 0.139 Uiso 0.6469(11) 1 d . U P A 2
H72B H -0.102799 -0.640300 0.387670 0.139 Uiso 0.6469(11) 1 d . U P A 2
H11A H -0.730980 -0.589451 0.588730 0.139 Uiso 1 1 d . U . . .
H11B H -0.795060 -0.614540 0.599409 0.139 Uiso 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi58 O56 2.146(8) . ?
Bi58 O50 2.154(8) 2_446 ?
Bi58 O44 2.341(7) . ?
Bi58 O52 2.287(8) 2_446 ?
Bi58 O11 2.7679(5) . ?
Bi42 O36 2.124(8) . ?
Bi42 O38 2.330(7) . ?
Bi42 O40 2.159(9) 2_556 ?
Bi42 O46 2.303(8) 2_556 ?
Bi42 O23 2.648(14) . ?
Bi34 O38 2.676(8) . ?
Bi34 O48 2.227(8) . ?
Bi34 O22 2.227(8) . ?
Bi34 O72 2.6477(8) . ?
Bi60 O54 2.218(8) . ?
Bi60 O10 2.185(9) . ?
Bi60 O5 2.5795(7) . ?
O56 C18 1.363(12) . ?
O50 C77 1.348(12) . ?
O36 C63 1.368(13) . ?
O38 C39 1.332(14) . ?
O44 C67 1.311(14) . ?
O44 Bi74 2.720(8) 1_455 ?
O40 C81 1.354(13) . ?
O54 C61 1.340(13) . ?
O54 Bi74 2.336(9) . ?
O46 C69 1.339(15) . ?
O52 C25 1.310(14) . ?
O48 C29 1.328(14) . ?
O48 Bi47 2.367(9) . ?
C6 C28 1.459(13) . ?
C6 C8 1.410(14) . ?
C6 C65 1.413(13) . ?
C16 C14 1.446(13) . ?
C16 C20 1.420(14) . ?
C16 C30 1.415(13) . ?
O10 C75 1.334(13) . ?
O10 Bi74 2.365(10) . ?
C28 C31 1.411(13) . ?
C28 C71 1.400(15) . ?
O22 C79 1.342(13) . ?
O22 Bi47 2.273(9) . ?
C8 C2 1.404(14) . ?
C8 C53 1.489(13) . ?
C24 H24 0.9500 . ?
C24 C18 1.348(15) . ?
C24 C31 1.411(14) . ?
C14 C26 1.418(13) . ?
C14 C35 1.405(15) . ?
C18 C67 1.424(15) . ?
C20 C55 1.394(14) . ?
C20 C51 1.477(12) . ?
C26 C4 1.393(14) . ?
C26 C37 1.452(15) . ?
C4 H4 0.9500 . ?
C4 C63 1.361(16) . ?
C68 H68 0.9500 . ?
C68 C53 1.396(15) . ?
C68 C25 1.414(14) . ?
C13 H13 0.9500 . ?
C13 C51 1.400(15) . ?
C13 C69 1.424(13) . ?
C2 H2 0.9500 . ?
C2 C29 1.375(16) . ?
C55 H55 0.9500 . ?
C55 C61 1.377(15) . ?
C51 C37 1.401(13) . ?
C33 H33 0.9500 . ?
C33 C37 1.435(13) . ?
C33 C81 1.335(16) . ?
C61 C75 1.433(17) . ?
C29 C79 1.435(16) . ?
C7 C31 1.447(15) . ?
C7 C53 1.415(13) . ?
C7 C9 1.426(13) . ?
C63 C39 1.410(15) . ?
C65 H65 0.9500 . ?
C65 C79 1.366(14) . ?
C9 H9 0.9500 . ?
C9 C77 1.349(16) . ?
C81 C69 1.423(16) . ?
C75 C30 1.362(15) . ?
C77 C25 1.441(15) . ?
C39 C35 1.392(15) . ?
C30 H30 0.9500 . ?
C67 C71 1.414(14) . ?
C35 H35 0.9500 . ?
C71 H71 0.9500 . ?
O5 H5A 0.8701(5) . ?
O5 H5B 0.87013(12) . ?
O11 H11A 0.86996(3) . ?
O11 H11B 0.86990(14) . ?
O72 H72A 0.8699(4) . ?
O72 H72B 0.87002(7) . ?
O23 H23A 0.9934 . ?
O23 H23B 0.9955 . ?
O78 H78A 0.87000(2) . ?
O78 H78B 0.86998(10) . ?

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
O56 Bi58 O50 85.8(3) . 2_446 ?
O56 Bi58 O44 73.6(3) . . ?
O56 Bi58 O52 86.4(3) . 2_446 ?
O56 Bi58 O11 70.5(2) . . ?
O50 Bi58 O44 79.0(3) 2_446 . ?
O50 Bi58 O52 74.4(3) 2_446 2_446 ?
O50 Bi58 O11 140.9(2) 2_446 . ?
O44 Bi58 O11 120.6(2) . . ?
O52 Bi58 O44 147.7(3) 2_446 . ?
O52 Bi58 O11 73.4(2) 2_446 . ?
O36 Bi42 O38 74.3(3) . . ?
O36 Bi42 O40 85.8(3) . 2_556 ?
O36 Bi42 O46 85.1(3) . 2_556 ?
O36 Bi42 O23 76.3(4) . . ?
O38 Bi42 O23 112.4(4) . . ?
O40 Bi42 O38 79.0(3) 2_556 . ?
O40 Bi42 O46 74.8(3) 2_556 2_556 ?
O40 Bi42 O23 154.6(5) 2_556 . ?
O46 Bi42 O38 147.7(3) 2_556 . ?
O46 Bi42 O23 85.7(4) 2_556 . ?
O48 Bi34 O38 81.0(4) . . ?
O48 Bi34 O72 78.1(2) . . ?
O22 Bi34 O38 86.5(3) . . ?
O22 Bi34 O48 73.4(3) . . ?
O22 Bi34 O72 151.4(2) . . ?
O72 Bi34 O38 91.17(18) . . ?
O54 Bi60 O5 73.6(2) . . ?
O10 Bi60 O54 74.3(3) . . ?
O10 Bi60 O5 147.9(2) . . ?
C18 O56 Bi58 116.2(6) . . ?
C77 O50 Bi58 115.6(7) . 2_456 ?
C63 O36 Bi42 115.2(6) . . ?
Bi42 O38 Bi34 123.3(3) . . ?
C39 O38 Bi42 109.7(6) . . ?
C39 O38 Bi34 127.0(6) . . ?
Bi58 O44 Bi74 119.9(3) . 1_455 ?
C67 O44 Bi58 110.6(6) . . ?
C67 O44 Bi74 129.4(6) . 1_455 ?
C81 O40 Bi42 114.8(7) . 2_546 ?
C61 O54 Bi60 113.3(7) . . ?
C61 O54 Bi74 107.0(7) . . ?
C69 O46 Bi42 108.9(6) . 2_546 ?
C25 O52 Bi58 111.7(6) . 2_456 ?
C29 O48 Bi34 111.4(7) . . ?
C29 O48 Bi47 110.2(8) . . ?
C8 C6 C28 120.6(9) . . ?
C8 C6 C65 118.0(9) . . ?
C65 C6 C28 121.4(9) . . ?
C20 C16 C14 120.9(8) . . ?
C30 C16 C14 121.4(9) . . ?
C30 C16 C20 117.7(9) . . ?
C75 O10 Bi60 114.4(7) . . ?
C75 O10 Bi74 107.9(7) . . ?
C31 C28 C6 120.1(9) . . ?
C71 C28 C6 121.2(9) . . ?
C71 C28 C31 118.6(9) . . ?
C79 O22 Bi34 111.4(7) . . ?
C79 O22 Bi47 112.1(8) . . ?
C6 C8 C53 118.9(9) . . ?
C2 C8 C6 120.2(9) . . ?
C2 C8 C53 120.9(9) . . ?
C18 C24 H24 119.2 . . ?
C18 C24 C31 121.6(10) . . ?
C31 C24 H24 119.2 . . ?
C26 C14 C16 120.0(9) . . ?
C35 C14 C16 122.5(9) . . ?
C35 C14 C26 117.5(9) . . ?
O56 C18 C67 116.9(9) . . ?
C24 C18 O56 122.2(10) . . ?
C24 C18 C67 120.9(10) . . ?
C16 C20 C51 118.8(8) . . ?
C55 C20 C16 119.3(9) . . ?
C55 C20 C51 121.9(9) . . ?
C14 C26 C37 119.3(9) . . ?
C4 C26 C14 119.3(10) . . ?
C4 C26 C37 121.3(9) . . ?
C26 C4 H4 119.0 . . ?
C63 C4 C26 122.0(10) . . ?
C63 C4 H4 119.0 . . ?
C53 C68 H68 119.4 . . ?
C53 C68 C25 121.3(9) . . ?
C25 C68 H68 119.4 . . ?
C51 C13 H13 119.9 . . ?
C51 C13 C69 120.2(9) . . ?
C69 C13 H13 119.9 . . ?
C8 C2 H2 119.5 . . ?
C29 C2 C8 121.1(10) . . ?
C29 C2 H2 119.5 . . ?
C20 C55 H55 118.9 . . ?
C61 C55 C20 122.1(10) . . ?
C61 C55 H55 118.9 . . ?
C13 C51 C20 121.0(8) . . ?
C13 C51 C37 119.5(9) . . ?
C37 C51 C20 119.5(9) . . ?
C37 C33 H33 119.3 . . ?
C81 C33 H33 119.3 . . ?
C81 C33 C37 121.4(10) . . ?
O54 C61 C55 123.6(11) . . ?
O54 C61 C75 117.6(10) . . ?
C55 C61 C75 118.8(10) . . ?
O48 C29 C2 123.6(10) . . ?
O48 C29 C79 117.3(10) . . ?
C2 C29 C79 119.1(10) . . ?
C53 C7 C31 120.6(9) . . ?
C53 C7 C9 119.0(9) . . ?
C9 C7 C31 120.4(9) . . ?
C28 C31 C24 119.4(10) . . ?
C28 C31 C7 120.1(9) . . ?
C24 C31 C7 120.4(9) . . ?
C68 C53 C8 121.1(9) . . ?
C68 C53 C7 119.4(9) . . ?
C7 C53 C8 119.5(10) . . ?
O36 C63 C39 117.8(10) . . ?
C4 C63 O36 121.7(10) . . ?
C4 C63 C39 120.5(10) . . ?
C6 C65 H65 119.0 . . ?
C79 C65 C6 121.9(10) . . ?
C79 C65 H65 119.0 . . ?
C7 C9 H9 119.2 . . ?
C77 C9 C7 121.6(9) . . ?
C77 C9 H9 119.2 . . ?
C51 C37 C26 121.4(9) . . ?
C51 C37 C33 119.1(10) . . ?
C33 C37 C26 119.5(9) . . ?
O40 C81 C69 117.3(10) . . ?
C33 C81 O40 122.1(10) . . ?
C33 C81 C69 120.6(10) . . ?
O10 C75 C61 116.9(9) . . ?
O10 C75 C30 123.8(10) . . ?
C30 C75 C61 119.2(10) . . ?
O50 C77 C9 122.4(10) . . ?
O50 C77 C25 117.3(10) . . ?
C9 C77 C25 120.3(9) . . ?
O38 C39 C63 119.0(9) . . ?
O38 C39 C35 123.1(9) . . ?
C35 C39 C63 117.8(10) . . ?
O22 C79 C29 117.3(9) . . ?
O22 C79 C65 122.8(10) . . ?
C65 C79 C29 119.7(10) . . ?
C16 C30 H30 118.7 . . ?
C75 C30 C16 122.6(10) . . ?
C75 C30 H30 118.7 . . ?
O44 C67 C18 119.7(9) . . ?
O44 C67 C71 122.6(9) . . ?
C71 C67 C18 117.7(10) . . ?
O46 C69 C13 121.4(10) . . ?
O46 C69 C81 119.8(9) . . ?
C81 C69 C13 118.8(11) . . ?
C14 C35 H35 118.6 . . ?
C39 C35 C14 122.7(9) . . ?
C39 C35 H35 118.6 . . ?
C28 C71 C67 121.7(9) . . ?
C28 C71 H71 119.2 . . ?
C67 C71 H71 119.2 . . ?
O52 C25 C68 123.2(9) . . ?
O52 C25 C77 118.6(9) . . ?
C68 C25 C77 118.2(10) . . ?
H5A O5 H5B 104.48(2) . . ?
O54 Bi74 O44 89.5(3) . 1_655 ?
O54 Bi74 O10 68.9(3) . . ?
O10 Bi74 O44 92.2(3) . 1_655 ?
O22 Bi47 O48 70.0(3) . . ?
Bi58 O11 H11A 91.899(9) . . ?
Bi58 O11 H11B 141.809(13) . . ?
H11A O11 H11B 104.491(13) . . ?
Bi34 O72 H72A 109.48(3) . . ?
Bi34 O72 H72B 109.472(15) . . ?
H72A O72 H72B 104.500(15) . . ?
Bi42 O23 H23A 110.3 . . ?
Bi42 O23 H23B 115.1 . . ?
H23A O23 H23B 99.9 . . ?
H78A O78 H78B 104.485(3) . . ?

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
Bi58 O56 C18 C24 -165.5(8) . . . . ?
Bi58 O56 C18 C67 16.6(12) . . . . ?
Bi58 O50 C77 C9 172.0(8) 2_456 . . . ?
Bi58 O50 C77 C25 -10.0(12) 2_456 . . . ?
Bi58 O44 C67 C18 -8.9(12) . . . . ?
Bi58 O44 C67 C71 169.2(9) . . . . ?
Bi58 O52 C25 C68 -165.7(8) 2_456 . . . ?
Bi58 O52 C25 C77 12.9(12) 2_456 . . . ?
Bi42 O36 C63 C4 164.2(9) . . . . ?
Bi42 O36 C63 C39 -19.0(13) . . . . ?
Bi42 O38 C39 C63 10.5(12) . . . . ?
Bi42 O38 C39 C35 -167.6(9) . . . . ?
Bi42 O40 C81 C33 -167.5(9) 2_546 . . . ?
Bi42 O40 C81 C69 12.9(13) 2_546 . . . ?
Bi42 O46 C69 C13 161.8(9) 2_546 . . . ?
Bi42 O46 C69 C81 -18.0(13) 2_546 . . . ?
Bi34 O38 C39 C63 -171.8(7) . . . . ?
Bi34 O38 C39 C35 10.1(15) . . . . ?
Bi34 O48 C29 C2 155.0(9) . . . . ?
Bi34 O48 C29 C79 -24.2(14) . . . . ?
Bi34 O22 C79 C29 20.5(14) . . . . ?
Bi34 O22 C79 C65 -154.3(10) . . . . ?
Bi60 O54 C61 C55 167.5(9) . . . . ?
Bi60 O54 C61 C75 -9.9(14) . . . . ?
Bi60 O10 C75 C61 17.2(15) . . . . ?
Bi60 O10 C75 C30 -165.3(10) . . . . ?
O56 C18 C67 O44 -4.2(15) . . . . ?
O56 C18 C67 C71 177.7(10) . . . . ?
O50 C77 C25 O52 -2.8(15) . . . . ?
O50 C77 C25 C68 175.9(9) . . . . ?
O36 C63 C39 O38 4.5(16) . . . . ?
O36 C63 C39 C35 -177.3(10) . . . . ?
O38 C39 C35 C14 -179.6(10) . . . . ?
O44 C67 C71 C28 -179.3(10) . . . . ?
O40 C81 C69 O46 4.8(17) . . . . ?
O40 C81 C69 C13 -175.1(10) . . . . ?
O54 C61 C75 O10 -4.8(18) . . . . ?
O54 C61 C75 C30 177.6(11) . . . . ?
O48 C29 C79 O22 2.6(17) . . . . ?
O48 C29 C79 C65 177.5(12) . . . . ?
C6 C28 C31 C24 179.3(9) . . . . ?
C6 C28 C31 C7 2.5(15) . . . . ?
C6 C28 C71 C67 -179.6(10) . . . . ?
C6 C8 C2 C29 3.0(16) . . . . ?
C6 C8 C53 C68 -175.1(10) . . . . ?
C6 C8 C53 C7 4.5(15) . . . . ?
C6 C65 C79 O22 176.3(11) . . . . ?
C6 C65 C79 C29 1.6(18) . . . . ?
C16 C14 C26 C4 -177.4(10) . . . . ?
C16 C14 C26 C37 -2.2(15) . . . . ?
C16 C14 C35 C39 178.1(10) . . . . ?
C16 C20 C55 C61 -6.0(16) . . . . ?
C16 C20 C51 C13 174.9(9) . . . . ?
C16 C20 C51 C37 -3.1(15) . . . . ?
O10 C75 C30 C16 -179.3(12) . . . . ?
C28 C6 C8 C2 175.5(9) . . . . ?
C28 C6 C8 C53 -2.5(14) . . . . ?
C28 C6 C65 C79 -177.8(10) . . . . ?
C8 C6 C28 C31 -1.0(15) . . . . ?
C8 C6 C28 C71 -178.3(10) . . . . ?
C8 C6 C65 C79 0.8(16) . . . . ?
C8 C2 C29 O48 -179.8(11) . . . . ?
C8 C2 C29 C79 -0.7(17) . . . . ?
C24 C18 C67 O44 177.9(10) . . . . ?
C24 C18 C67 C71 -0.2(16) . . . . ?
C14 C16 C20 C55 -177.4(10) . . . . ?
C14 C16 C20 C51 1.9(15) . . . . ?
C14 C16 C30 C75 -178.7(11) . . . . ?
C14 C26 C4 C63 -3.9(17) . . . . ?
C14 C26 C37 C51 1.0(15) . . . . ?
C14 C26 C37 C33 179.1(10) . . . . ?
C18 C24 C31 C28 2.0(16) . . . . ?
C18 C24 C31 C7 178.8(10) . . . . ?
C18 C67 C71 C28 -1.2(16) . . . . ?
C20 C16 C14 C26 0.7(15) . . . . ?
C20 C16 C14 C35 177.8(10) . . . . ?
C20 C16 C30 C75 -0.2(16) . . . . ?
C20 C55 C61 O54 -173.5(11) . . . . ?
C20 C55 C61 C75 3.9(17) . . . . ?
C20 C51 C37 C26 1.7(15) . . . . ?
C20 C51 C37 C33 -176.5(9) . . . . ?
C26 C14 C35 C39 -4.7(16) . . . . ?
C26 C4 C63 O36 178.1(10) . . . . ?
C26 C4 C63 C39 1.3(18) . . . . ?
C4 C26 C37 C51 176.1(10) . . . . ?
C4 C26 C37 C33 -5.8(16) . . . . ?
C4 C63 C39 O38 -178.6(10) . . . . ?
C4 C63 C39 C35 -0.4(17) . . . . ?
C13 C51 C37 C26 -176.3(10) . . . . ?
C13 C51 C37 C33 5.5(15) . . . . ?
C2 C8 C53 C68 6.8(16) . . . . ?
C2 C8 C53 C7 -173.5(10) . . . . ?
C2 C29 C79 O22 -176.6(11) . . . . ?
C2 C29 C79 C65 -1.6(18) . . . . ?
C55 C20 C51 C13 -5.8(15) . . . . ?
C55 C20 C51 C37 176.2(10) . . . . ?
C55 C61 C75 O10 177.7(12) . . . . ?
C55 C61 C75 C30 0.1(18) . . . . ?
C51 C20 C55 C61 174.6(10) . . . . ?
C51 C13 C69 O46 177.0(10) . . . . ?
C51 C13 C69 C81 -3.2(16) . . . . ?
C33 C81 C69 O46 -174.8(11) . . . . ?
C33 C81 C69 C13 5.3(17) . . . . ?
C61 C75 C30 C16 -1.8(18) . . . . ?
C7 C9 C77 O50 -178.8(10) . . . . ?
C7 C9 C77 C25 3.2(17) . . . . ?
C31 C28 C71 C67 3.0(16) . . . . ?
C31 C24 C18 O56 -178.0(10) . . . . ?
C31 C24 C18 C67 -0.2(17) . . . . ?
C31 C7 C53 C8 -3.1(15) . . . . ?
C31 C7 C53 C68 176.6(10) . . . . ?
C31 C7 C9 C77 -179.1(10) . . . . ?
C53 C8 C2 C29 -179.0(10) . . . . ?
C53 C68 C25 O52 -178.0(10) . . . . ?
C53 C68 C25 C77 3.4(15) . . . . ?
C53 C7 C31 C28 -0.4(15) . . . . ?
C53 C7 C31 C24 -177.2(10) . . . . ?
C53 C7 C9 C77 2.2(16) . . . . ?
C63 C39 C35 C14 2.3(16) . . . . ?
C65 C6 C28 C31 177.6(10) . . . . ?
C65 C6 C28 C71 0.3(15) . . . . ?
C65 C6 C8 C2 -3.1(15) . . . . ?
C65 C6 C8 C53 178.9(9) . . . . ?
C9 C7 C31 C28 -179.0(10) . . . . ?
C9 C7 C31 C24 4.2(16) . . . . ?
C9 C7 C53 C8 175.6(10) . . . . ?
C9 C7 C53 C68 -4.7(16) . . . . ?
C9 C77 C25 O52 175.3(10) . . . . ?
C9 C77 C25 C68 -6.0(16) . . . . ?
C37 C26 C4 C63 -179.0(10) . . . . ?
C37 C33 C81 O40 178.4(10) . . . . ?
C37 C33 C81 C69 -2.0(17) . . . . ?
C81 C33 C37 C26 178.3(10) . . . . ?
C81 C33 C37 C51 -3.5(17) . . . . ?
C30 C16 C14 C26 179.2(10) . . . . ?
C30 C16 C14 C35 -3.7(16) . . . . ?
C30 C16 C20 C55 4.1(15) . . . . ?
C30 C16 C20 C51 -176.6(9) . . . . ?
C69 C13 C51 C20 179.8(10) . . . . ?
C69 C13 C51 C37 -2.2(15) . . . . ?
C35 C14 C26 C4 5.4(15) . . . . ?
C35 C14 C26 C37 -179.4(10) . . . . ?
C71 C28 C31 C24 -3.3(15) . . . . ?
C71 C28 C31 C7 179.9(10) . . . . ?
C25 C68 C53 C8 -178.4(10) . . . . ?
C25 C68 C53 C7 1.9(16) . . . . ?
Bi74 O44 C67 C18 174.1(7) 1_455 . . . ?
Bi74 O44 C67 C71 -7.9(15) 1_455 . . . ?
Bi74 O54 C61 C55 -145.0(10) . . . . ?
Bi74 O54 C61 C75 37.5(13) . . . . ?
Bi74 O10 C75 C61 -30.4(14) . . . . ?
Bi74 O10 C75 C30 147.1(10) . . . . ?
Bi47 O48 C29 C2 -156.6(9) . . . . ?
Bi47 O48 C29 C79 24.3(13) . . . . ?
Bi47 O22 C79 C29 -29.6(14) . . . . ?
Bi47 O22 C79 C65 155.6(10) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 146 electrons were 
found in a volume of 546Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
3[H2O], 1[H2O] per Asymmetric Unit 
which account for 160 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.000 186.9 54.6 '6 H2O'
2 -0.157 0.277 0.276 42.8 9.2 '1 H2O'
3 0.157 0.723 0.724 42.8 11.6 '1 H2O'
4 0.500 0.000 0.500 186.9 54.6 '6 H2O'
5 0.343 0.223 0.776 42.8 9.2 '1 H2O'
6 0.657 0.777 0.224 42.8 11.6 '1 H2O'

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.106
_oxdiff_exptl_absorpt_empirical_full_min 0.615
