# 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 
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data_houbs210123_3_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2236082'
loop_
_audit_author_name
_audit_author_address
'Baoshan Hou'
;Northeast Normal University
China
;
_audit_update_record             
;
2023-01-13 deposited with the CCDC.	2023-08-01 downloaded from the CCDC.
;
_audit_creation_date             2021-12-31
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C90 H112 Bi4 N2 O10'
_chemical_formula_sum            'C90 H112 Bi4 N2 O10'
_chemical_formula_weight         2217.73
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   25.93(6)
_cell_length_b                   13.52(3)
_cell_length_c                   30.86(7)
_cell_angle_alpha                90
_cell_angle_beta                 106.94(6)
_cell_angle_gamma                90
_cell_volume                     10351(41)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13667
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.000
_cell_measurement_theta_min      1.953
_shelx_estimated_absorpt_T_max   0.54
_shelx_estimated_absorpt_T_min   0.21
_exptl_absorpt_coefficient_mu    6.827
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4312
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0996
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            132456
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.264
_diffrn_reflns_theta_min         2.355
_diffrn_ambient_temperature      173.02
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker D8 VENTURE'
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker D8 VENTURE'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13667
_reflns_number_total             18394
_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       'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.517
_refine_diff_density_min         -1.904
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     979
_refine_ls_number_reflns         18394
_refine_ls_number_restraints     2809
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0478
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0568P)²+69.8597P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1235
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C77-C15
 1.45 with sigma of 0.01
 C37-C22 \\sim C22-C35 \\sim C19-C22 \\sim C39-C81 \\sim C81-C21 \\sim C81-C41
\\sim C69-C83 \\sim C85-C83
 \\sim C89-C83 \\sim C50-C48 \\sim C52-C48 \\sim C75-C48 \\sim C25-C79 \\sim
C73-C79 \\sim C49-C79 \\sim C84-
 C82 \\sim C86-C82 \\sim C88-C82 \\sim C71-C87 \\sim C11-C87 \\sim C43-C87
\\sim C65-C9 \\sim C65-C5 \\sim C33-
 C65
 with sigma of 0.02
 C5-C33 \\sim C9-C5 \\sim C9-C33 \\sim C71-C43 \\sim C43-C11 \\sim C71-C11
\\sim C86-C84 \\sim C88-C86 ~
 C88-C84 \\sim C73-C25 \\sim C73-C49 \\sim C49-C25 \\sim C89-C85 \\sim C85-C69
\\sim C89-C69 \\sim C37-C19
 \\sim C37-C35 \\sim C35-C19 \\sim C39-C21 \\sim C41-C39 \\sim C41-C21 \\sim
C52-C50 \\sim C75-C50 \\sim C75-C52
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41
\\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49
\\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57
\\sim C58 \\sim C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65
\\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim C73
\\sim C74 \\sim C75 \\sim C76 \\sim C77 \\sim C78 \\sim C79 \\sim C80 \\sim C81
\\sim C82 \\sim C83 \\sim C84 \\sim C85 \\sim C86 \\sim C87 \\sim C88 \\sim C89
\\sim C90 \\sim N1 \\sim N2: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.03 within 3.8A
4. Rigid body (RIGU) restrains
 C85, C83, C89, C69
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), N2(H2A,H2B), C14(H14A,H14B), C15(H15A,H15B), C28(H28A,H28B),
 C31(H31A,H31B), C40(H40A,H40B), C55(H55A,H55B), C58(H58A,H58B), C68(H68A,H68B),
  C77(H77A,H77B), C90(H90A,H90B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C10(H10), C18(H18), C23(H23), C24(H24), C32(H32), C36(H36),
 C44(H44), C51(H51), C53(H53), C54(H54), C63(H63), C67(H67), C76(H76), C80(H80)
5.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C19(H19A,H19B,H19C),
 C21(H21A,H21B,H21C), C25(H25A,H25B,H25C), C33(H33A,H33B,H33C), C35(H35A,H35B,
 H35C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C43(H43A,
 H43B,H43C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C52(H52A,H52B,H52C),
 C69(H69A,H69B,H69C), C71(H71A,H71B,H71C), C73(H73A,H73B,H73C), C75(H75A,H75B,
 H75C), C84(H84A,H84B,H84C), C85(H85A,H85B,H85C), C86(H86A,H86B,H86C), C88(H88A,
 H88B,H88C), C89(H89A,H89B,H89C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Bi1 Bi 0.81190(2) 0.68623(2) 0.48421(2) 0.03100(10) Uani 1 1 d . . . . .
Bi2 Bi 0.66737(2) 0.64459(3) 0.49507(2) 0.03287(10) Uani 1 1 d . . . . .
Bi3 Bi 0.77642(2) 0.46868(2) 0.53693(2) 0.03221(10) Uani 1 1 d . . . . .
Bi4 Bi 0.68065(2) 0.54292(2) 0.60408(2) 0.02841(9) Uani 1 1 d . . . . .
O1 O 0.7895(3) 0.8342(4) 0.50427(19) 0.0362(15) Uani 1 1 d . . . . .
O2 O 0.8050(3) 0.5149(4) 0.4665(2) 0.0349(15) Uani 1 1 d . . . . .
O3 O 0.8606(2) 0.4851(4) 0.56833(19) 0.0298(13) Uani 1 1 d . . . . .
O4 O 0.7760(2) 0.5056(4) 0.60676(19) 0.0318(14) Uani 1 1 d . . . . .
O5 O 0.6806(2) 0.5174(4) 0.53754(18) 0.0295(14) Uani 1 1 d . . . . .
O6 O 0.5931(3) 0.5265(4) 0.5843(2) 0.0372(15) Uani 1 1 d . . . . .
O7 O 0.7623(2) 0.6215(4) 0.52010(19) 0.0314(14) Uani 1 1 d . . . . .
O8 O 0.6792(3) 0.3830(4) 0.6143(2) 0.0345(14) Uani 1 1 d . . . . .
O9 O 0.7402(3) 0.6915(4) 0.42991(19) 0.0336(15) Uani 1 1 d . . . . .
O10 O 0.6540(3) 0.6971(4) 0.56149(19) 0.0367(15) Uani 1 1 d . . . . .
N1 N 0.5749(4) 0.5869(9) 0.4827(3) 0.075(2) Uani 1 1 d . U . . .
H1A H 0.5718 0.5606 0.5090 0.089 Uiso 1 1 calc R U . . .
H1B H 0.5522 0.6396 0.4755 0.089 Uiso 1 1 calc R U . . .
N2 N 0.6485(4) 0.5121(8) 0.4372(3) 0.071(2) Uani 1 1 d . U . . .
H2A H 0.6463 0.5390 0.4097 0.086 Uiso 1 1 calc R U . . .
H2B H 0.6763 0.4682 0.4441 0.086 Uiso 1 1 calc R U . . .
C1 C 0.7393(4) 0.8720(7) 0.4874(3) 0.0377(15) Uani 1 1 d . U . . .
C2 C 0.6442(4) 0.9466(7) 0.6385(3) 0.0413(17) Uani 1 1 d . U . . .
C3 C 0.8984(4) 0.5858(8) 0.6923(3) 0.0449(17) Uani 1 1 d . U . . .
H3 H 0.9232 0.6392 0.6980 0.054 Uiso 1 1 calc R U . . .
C4 C 0.7065(4) 0.8802(7) 0.5167(3) 0.0373(15) Uani 1 1 d . U . . .
C5 C 0.6064(6) 1.1091(10) 0.6445(5) 0.112(5) Uani 1 1 d D U . . .
H5A H 0.6054 1.1653 0.6643 0.168 Uiso 1 1 calc R U . . .
H5B H 0.5702 1.0805 0.6331 0.168 Uiso 1 1 calc R U . . .
H5C H 0.6185 1.1317 0.6189 0.168 Uiso 1 1 calc R U . . .
C6 C 0.6558(4) 0.9188(7) 0.5002(3) 0.0436(16) Uani 1 1 d . U . . .
H6 H 0.6342 0.9256 0.5201 0.052 Uiso 1 1 calc R U . . .
C7 C 0.6034(4) 0.7961(6) 0.5995(3) 0.0353(15) Uani 1 1 d . U . . .
C8 C 0.6345(5) 0.9490(8) 0.4547(4) 0.0511(18) Uani 1 1 d . U . . .
C9 C 0.6251(6) 1.0025(10) 0.7099(4) 0.095(4) Uani 1 1 d D U . . .
H9A H 0.6498 0.9527 0.7277 0.143 Uiso 1 1 calc R U . . .
H9B H 0.5888 0.9744 0.6988 0.143 Uiso 1 1 calc R U . . .
H9C H 0.6244 1.0601 0.7290 0.143 Uiso 1 1 calc R U . . .
C10 C 0.6675(4) 0.9387(7) 0.4270(3) 0.0470(17) Uani 1 1 d . U . . .
H10 H 0.6545 0.9599 0.3964 0.056 Uiso 1 1 calc R U . . .
C11 C 0.4363(5) 0.6275(13) 0.7015(5) 0.131(5) Uani 1 1 d D U . . .
H11A H 0.4273 0.5569 0.6989 0.196 Uiso 1 1 calc R U . . .
H11B H 0.4244 0.6582 0.6715 0.196 Uiso 1 1 calc R U . . .
H11C H 0.4180 0.6594 0.7216 0.196 Uiso 1 1 calc R U . . .
C12 C 0.7183(4) 0.8991(7) 0.4420(3) 0.0406(15) Uani 1 1 d . U . . .
C13 C 0.5254(5) 0.6099(8) 0.6868(4) 0.0524(18) Uani 1 1 d . U . . .
C14 C 0.7538(4) 0.8969(7) 0.4103(3) 0.0393(16) Uani 1 1 d . U . . .
H14A H 0.7501 0.9614 0.3945 0.047 Uiso 1 1 calc R U . . .
H14B H 0.7917 0.8912 0.4292 0.047 Uiso 1 1 calc R U . . .
C15 C 0.5591(6) 0.5150(12) 0.4479(5) 0.098(3) Uani 1 1 d D U . . .
H15A H 0.5362 0.5487 0.4206 0.118 Uiso 1 1 calc R U . . .
H15B H 0.5360 0.4664 0.4573 0.118 Uiso 1 1 calc R U . . .
C16 C 0.7434(4) 0.8162(6) 0.3748(3) 0.0351(15) Uani 1 1 d . U . . .
C17 C 0.7413(4) 0.7165(7) 0.3871(3) 0.0363(15) Uani 1 1 d . U . . .
C18 C 0.7420(4) 0.8376(7) 0.3303(3) 0.0417(16) Uani 1 1 d . U . . .
H18 H 0.7428 0.9050 0.3218 0.050 Uiso 1 1 calc R U . . .
C19 C 0.7626(6) 0.7179(9) 0.2273(5) 0.108(4) Uani 1 1 d D U . . .
H19A H 0.7592 0.7376 0.1961 0.163 Uiso 1 1 calc R U . . .
H19B H 0.7446 0.6541 0.2273 0.163 Uiso 1 1 calc R U . . .
H19C H 0.8008 0.7118 0.2442 0.163 Uiso 1 1 calc R U . . .
C20 C 0.7396(4) 0.7658(7) 0.2980(3) 0.0412(17) Uani 1 1 d . U . . .
C21 C 0.9128(8) 0.3510(10) 0.3195(6) 0.148(5) Uani 1 1 d D U . . .
H21A H 0.9253 0.3038 0.3445 0.222 Uiso 1 1 calc R U . . .
H21B H 0.9336 0.3422 0.2979 0.222 Uiso 1 1 calc R U . . .
H21C H 0.8745 0.3395 0.3041 0.222 Uiso 1 1 calc R U . . .
C22 C 0.7369(4) 0.7940(7) 0.2492(3) 0.051(2) Uani 1 1 d D U . . .
C23 C 0.8682(4) 0.4330(8) 0.7149(3) 0.0469(16) Uani 1 1 d . U . . .
H23 H 0.8727 0.3805 0.7361 0.056 Uiso 1 1 calc R U . . .
C24 C 0.7401(4) 0.6684(7) 0.3120(3) 0.0423(16) Uani 1 1 d . U . . .
H24 H 0.7394 0.6178 0.2905 0.051 Uiso 1 1 calc R U . . .
C25 C 0.9865(6) 0.5975(9) 0.7755(5) 0.103(5) Uani 1 1 d D U . . .
H25A H 0.9670 0.6582 0.7781 0.155 Uiso 1 1 calc R U . . .
H25B H 0.9993 0.6016 0.7486 0.155 Uiso 1 1 calc R U . . .
H25C H 1.0174 0.5898 0.8026 0.155 Uiso 1 1 calc R U . . .
C26 C 0.7417(4) 0.6403(7) 0.3562(3) 0.0359(15) Uani 1 1 d . U . . .
C27 C 0.5528(4) 0.6512(7) 0.6196(3) 0.0409(16) Uani 1 1 d . U . . .
C28 C 0.7486(4) 0.5349(7) 0.3713(3) 0.0413(16) Uani 1 1 d . U . . .
H28A H 0.7303 0.5247 0.3950 0.050 Uiso 1 1 calc R U . . .
H28B H 0.7308 0.4918 0.3453 0.050 Uiso 1 1 calc R U . . .
C29 C 0.8878(4) 0.5655(7) 0.5613(3) 0.0368(15) Uani 1 1 d . U . . .
C30 C 0.8062(4) 0.5043(7) 0.3896(3) 0.0402(16) Uani 1 1 d . U . . .
C31 C 0.7305(4) 0.8510(6) 0.5664(3) 0.0346(16) Uani 1 1 d . U . . .
H31A H 0.7456 0.7834 0.5681 0.041 Uiso 1 1 calc R U . . .
H31B H 0.7604 0.8967 0.5810 0.041 Uiso 1 1 calc R U . . .
C32 C 0.8364(4) 0.4892(8) 0.3594(3) 0.0475(16) Uani 1 1 d . U . . .
H32 H 0.8185 0.4930 0.3279 0.057 Uiso 1 1 calc R U . . .
C33 C 0.6978(4) 1.0798(9) 0.6901(4) 0.078(4) Uani 1 1 d D U . . .
H33A H 0.7221 1.0319 0.7097 0.118 Uiso 1 1 calc R U . . .
H33B H 0.6941 1.1378 0.7080 0.118 Uiso 1 1 calc R U . . .
H33C H 0.7127 1.1002 0.6657 0.118 Uiso 1 1 calc R U . . .
C34 C 0.8905(5) 0.4691(8) 0.3727(3) 0.0519(18) Uani 1 1 d . U . . .
C35 C 0.7614(6) 0.8910(8) 0.2452(4) 0.087(4) Uani 1 1 d D U . . .
H35A H 0.7609 0.9017 0.2136 0.130 Uiso 1 1 calc R U . . .
H35B H 0.7988 0.8921 0.2647 0.130 Uiso 1 1 calc R U . . .
H35C H 0.7408 0.9434 0.2545 0.130 Uiso 1 1 calc R U . . .
C36 C 0.9151(5) 0.4626(8) 0.4192(3) 0.0498(17) Uani 1 1 d . U . . .
H36 H 0.9526 0.4484 0.4294 0.060 Uiso 1 1 calc R U . . .
C37 C 0.6789(5) 0.7995(12) 0.2217(5) 0.116(5) Uani 1 1 d D U . . .
H37A H 0.6632 0.8615 0.2284 0.174 Uiso 1 1 calc R U . . .
H37B H 0.6592 0.7435 0.2294 0.174 Uiso 1 1 calc R U . . .
H37C H 0.6763 0.7971 0.1894 0.174 Uiso 1 1 calc R U . . .
C38 C 0.8882(4) 0.4755(7) 0.4514(3) 0.0409(16) Uani 1 1 d . U . . .
C39 C 0.9001(6) 0.5182(12) 0.2965(5) 0.122(5) Uani 1 1 d D U . . .
H39A H 0.9182 0.4996 0.2739 0.183 Uiso 1 1 calc R U . . .
H39B H 0.9078 0.5876 0.3050 0.183 Uiso 1 1 calc R U . . .
H39C H 0.8611 0.5091 0.2837 0.183 Uiso 1 1 calc R U . . .
C40 C 0.9166(4) 0.4670(7) 0.5013(3) 0.0448(18) Uani 1 1 d . U . . .
H40A H 0.8995 0.4131 0.5138 0.054 Uiso 1 1 calc R U . . .
H40B H 0.9545 0.4475 0.5051 0.054 Uiso 1 1 calc R U . . .
C41 C 0.9784(5) 0.4725(13) 0.3557(5) 0.126(5) Uani 1 1 d D U . . .
H41A H 0.9920 0.4424 0.3858 0.190 Uiso 1 1 calc R U . . .
H41B H 0.9849 0.5439 0.3580 0.190 Uiso 1 1 calc R U . . .
H41C H 0.9970 0.4435 0.3353 0.190 Uiso 1 1 calc R U . . .
C42 C 0.9167(4) 0.5586(7) 0.5288(3) 0.0419(16) Uani 1 1 d . U . . .
C43 C 0.5032(7) 0.7468(9) 0.7334(5) 0.119(5) Uani 1 1 d D U . . .
H43A H 0.4823 0.7626 0.7543 0.179 Uiso 1 1 calc R U . . .
H43B H 0.4904 0.7871 0.7060 0.179 Uiso 1 1 calc R U . . .
H43C H 0.5414 0.7609 0.7480 0.179 Uiso 1 1 calc R U . . .
C44 C 0.9458(4) 0.6437(7) 0.5222(3) 0.0445(16) Uani 1 1 d . U . . .
H44 H 0.9663 0.6404 0.5012 0.053 Uiso 1 1 calc R U . . .
C45 C 0.8260(4) 0.4274(7) 0.6756(3) 0.0381(15) Uani 1 1 d . U . . .
C46 C 0.9452(4) 0.7301(8) 0.5451(4) 0.0476(18) Uani 1 1 d . U . . .
C47 C 0.9043(5) 0.5105(8) 0.7252(3) 0.0510(19) Uani 1 1 d . U . . .
C48 C 0.9756(4) 0.8232(8) 0.5359(3) 0.059(2) Uani 1 1 d D U . . .
C49 C 0.9839(6) 0.4198(9) 0.7759(5) 0.100(4) Uani 1 1 d D U . . .
H49A H 1.0015 0.4184 0.7518 0.149 Uiso 1 1 calc R U . . .
H49B H 0.9610 0.3613 0.7735 0.149 Uiso 1 1 calc R U . . .
H49C H 1.0114 0.4201 0.8054 0.149 Uiso 1 1 calc R U . . .
C50 C 0.9368(5) 0.8831(10) 0.4999(5) 0.118(5) Uani 1 1 d D U . . .
H50A H 0.9196 0.8405 0.4740 0.177 Uiso 1 1 calc R U . . .
H50B H 0.9563 0.9365 0.4900 0.177 Uiso 1 1 calc R U . . .
H50C H 0.9092 0.9115 0.5121 0.177 Uiso 1 1 calc R U . . .
C51 C 0.5457(5) 0.5147(8) 0.6847(4) 0.0506(17) Uani 1 1 d . U . . .
H51 H 0.5435 0.4675 0.7068 0.061 Uiso 1 1 calc R U . . .
C52 C 0.9953(6) 0.8883(11) 0.5755(4) 0.114(5) Uani 1 1 d D U . . .
H52A H 0.9647 0.9197 0.5825 0.171 Uiso 1 1 calc R U . . .
H52B H 1.0187 0.9394 0.5688 0.171 Uiso 1 1 calc R U . . .
H52C H 1.0158 0.8492 0.6016 0.171 Uiso 1 1 calc R U . . .
C53 C 0.5293(4) 0.6768(8) 0.6531(3) 0.0475(16) Uani 1 1 d . U . . .
H53 H 0.5155 0.7418 0.6533 0.057 Uiso 1 1 calc R U . . .
C54 C 0.9160(4) 0.7355(8) 0.5767(3) 0.0453(17) Uani 1 1 d . U . . .
H54 H 0.9160 0.7953 0.5928 0.054 Uiso 1 1 calc R U . . .
C55 C 0.5562(4) 0.7292(7) 0.5854(3) 0.0388(16) Uani 1 1 d . U . . .
H55A H 0.5570 0.6956 0.5571 0.047 Uiso 1 1 calc R U . . .
H55B H 0.5231 0.7699 0.5783 0.047 Uiso 1 1 calc R U . . .
C56 C 0.8867(4) 0.6544(7) 0.5847(3) 0.0363(15) Uani 1 1 d . U . . .
C57 C 0.6489(4) 0.7817(6) 0.5843(3) 0.0343(14) Uani 1 1 d . U . . .
C58 C 0.8531(4) 0.6653(7) 0.6171(3) 0.0369(17) Uani 1 1 d . U . . .
H58A H 0.8149 0.6713 0.5989 0.044 Uiso 1 1 calc R U . . .
H58B H 0.8633 0.7284 0.6337 0.044 Uiso 1 1 calc R U . . .
C59 C 0.8332(4) 0.4971(7) 0.4370(3) 0.0386(15) Uani 1 1 d . U . . .
C60 C 0.8570(4) 0.5830(7) 0.6521(3) 0.0362(15) Uani 1 1 d . U . . .
C61 C 0.6890(4) 0.8541(6) 0.5918(3) 0.0350(15) Uani 1 1 d . U . . .
C62 C 0.8190(4) 0.5046(7) 0.6449(3) 0.0353(15) Uani 1 1 d . U . . .
C63 C 0.6875(4) 0.9335(7) 0.6195(3) 0.0397(16) Uani 1 1 d . U . . .
H63 H 0.7160 0.9805 0.6260 0.048 Uiso 1 1 calc R U . . .
C64 C 0.5713(4) 0.5549(7) 0.6177(3) 0.0399(16) Uani 1 1 d . U . . .
C65 C 0.6440(4) 1.0336(7) 0.6703(3) 0.054(2) Uani 1 1 d D U . . .
C66 C 0.5689(4) 0.4869(7) 0.6517(3) 0.0423(16) Uani 1 1 d . U . . .
C67 C 0.6031(4) 0.8785(6) 0.6261(3) 0.0391(15) Uani 1 1 d . U . . .
H67 H 0.5725 0.8887 0.6365 0.047 Uiso 1 1 calc R U . . .
C68 C 0.5898(4) 0.3826(7) 0.6520(3) 0.0448(17) Uani 1 1 d . U . . .
H68A H 0.5864 0.3630 0.6203 0.054 Uiso 1 1 calc R U . . .
H68B H 0.5665 0.3379 0.6635 0.054 Uiso 1 1 calc R U . . .
C69 C 0.5597(6) 1.0198(10) 0.3915(4) 0.093(3) Uani 1 1 d D U . . .
H69A H 0.5615 0.9628 0.3724 0.139 Uiso 1 1 calc R U . . .
H69B H 0.5824 1.0732 0.3857 0.139 Uiso 1 1 calc R U . . .
H69C H 0.5223 1.0428 0.3845 0.139 Uiso 1 1 calc R U . . .
C70 C 0.6478(4) 0.3673(7) 0.6801(3) 0.0404(15) Uani 1 1 d . U . . .
C71 C 0.5132(6) 0.5816(10) 0.7636(4) 0.100(4) Uani 1 1 d D U . . .
H71A H 0.5524 0.5861 0.7768 0.150 Uiso 1 1 calc R U . . .
H71B H 0.5029 0.5122 0.7571 0.150 Uiso 1 1 calc R U . . .
H71C H 0.4954 0.6080 0.7851 0.150 Uiso 1 1 calc R U . . .
C72 C 0.6898(4) 0.3661(6) 0.6601(3) 0.0379(15) Uani 1 1 d . U . . .
C73 C 0.9260(5) 0.5126(11) 0.8091(4) 0.095(4) Uani 1 1 d D U . . .
H73A H 0.9545 0.5056 0.8378 0.142 Uiso 1 1 calc R U . . .
H73B H 0.9004 0.4578 0.8057 0.142 Uiso 1 1 calc R U . . .
H73C H 0.9071 0.5754 0.8090 0.142 Uiso 1 1 calc R U . . .
C74 C 0.7425(4) 0.3475(6) 0.6871(3) 0.0379(15) Uani 1 1 d . U . . .
C75 C 1.0201(5) 0.7967(11) 0.5172(5) 0.112(4) Uani 1 1 d D U . . .
H75A H 1.0495 0.7667 0.5411 0.168 Uiso 1 1 calc R U . . .
H75B H 1.0333 0.8564 0.5059 0.168 Uiso 1 1 calc R U . . .
H75C H 1.0070 0.7495 0.4923 0.168 Uiso 1 1 calc R U . . .
C76 C 0.7514(5) 0.3335(7) 0.7332(3) 0.0442(16) Uani 1 1 d . U . . .
H76 H 0.7872 0.3207 0.7514 0.053 Uiso 1 1 calc R U . . .
C77 C 0.5993(6) 0.4608(12) 0.4346(6) 0.101(3) Uani 1 1 d D U . . .
H77A H 0.5835 0.4383 0.4030 0.122 Uiso 1 1 calc R U . . .
H77B H 0.6083 0.4010 0.4539 0.122 Uiso 1 1 calc R U . . .
C78 C 0.7107(5) 0.3372(7) 0.7540(3) 0.0423(17) Uani 1 1 d . U . . .
C79 C 0.9500(5) 0.5112(8) 0.7712(3) 0.063(2) Uani 1 1 d D U . . .
C80 C 0.6593(5) 0.3525(7) 0.7263(3) 0.0442(16) Uani 1 1 d . U . . .
H80 H 0.6304 0.3529 0.7394 0.053 Uiso 1 1 calc R U . . .
C81 C 0.9203(5) 0.4540(9) 0.3378(4) 0.066(2) Uani 1 1 d D U . . .
C82 C 0.7218(4) 0.3188(6) 0.8058(3) 0.051(2) Uani 1 1 d D U . . .
C83 C 0.5789(5) 0.9911(9) 0.4388(4) 0.086(2) Uani 1 1 d D U . . .
C84 C 0.7766(4) 0.3531(9) 0.8318(4) 0.080(4) Uani 1 1 d D U . . .
H84A H 0.8037 0.3081 0.8263 0.120 Uiso 1 1 calc R U . . .
H84B H 0.7796 0.3536 0.8642 0.120 Uiso 1 1 calc R U . . .
H84C H 0.7826 0.4200 0.8221 0.120 Uiso 1 1 calc R U . . .
C85 C 0.5469(7) 0.9018(10) 0.4436(5) 0.116(3) Uani 1 1 d D U . . .
H85A H 0.5252 0.9168 0.4640 0.174 Uiso 1 1 calc R U . . .
H85B H 0.5714 0.8470 0.4560 0.174 Uiso 1 1 calc R U . . .
H85C H 0.5230 0.8832 0.4138 0.174 Uiso 1 1 calc R U . . .
C86 C 0.6831(5) 0.3725(8) 0.8248(4) 0.068(3) Uani 1 1 d D U . . .
H86A H 0.6818 0.4424 0.8161 0.101 Uiso 1 1 calc R U . . .
H86B H 0.6948 0.3671 0.8579 0.101 Uiso 1 1 calc R U . . .
H86C H 0.6471 0.3434 0.8129 0.101 Uiso 1 1 calc R U . . .
C87 C 0.4965(5) 0.6398(8) 0.7210(4) 0.066(2) Uani 1 1 d D U . . .
C88 C 0.7181(6) 0.2103(7) 0.8139(4) 0.084(4) Uani 1 1 d D U . . .
H88A H 0.6806 0.1887 0.8016 0.125 Uiso 1 1 calc R U . . .
H88B H 0.7304 0.1970 0.8465 0.125 Uiso 1 1 calc R U . . .
H88C H 0.7408 0.1741 0.7988 0.125 Uiso 1 1 calc R U . . .
C89 C 0.5658(7) 1.0624(10) 0.4696(4) 0.106(3) Uani 1 1 d D U . . .
H89A H 0.5842 1.1251 0.4682 0.160 Uiso 1 1 calc R U . . .
H89B H 0.5777 1.0365 0.5006 0.160 Uiso 1 1 calc R U . . .
H89C H 0.5268 1.0734 0.4606 0.160 Uiso 1 1 calc R U . . .
C90 C 0.7879(4) 0.3390(7) 0.6662(3) 0.0412(17) Uani 1 1 d . U . . .
H90A H 0.7726 0.3312 0.6330 0.049 Uiso 1 1 calc R U . . .
H90B H 0.8089 0.2786 0.6780 0.049 Uiso 1 1 calc R 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
Bi1 Bi3 3.608(6) . ?
Bi1 O1 2.222(7) . ?
Bi1 O2 2.375(8) . ?
Bi1 O7 2.116(6) . ?
Bi1 O9 2.110(7) . ?
Bi2 Bi3 3.632(6) . ?
Bi2 Bi4 3.557(7) . ?
Bi2 O5 2.128(7) . ?
Bi2 O7 2.375(8) . ?
Bi2 O10 2.288(7) . ?
Bi2 N1 2.443(11) . ?
Bi2 N2 2.475(10) . ?
Bi3 O2 2.569(7) . ?
Bi3 O3 2.127(8) . ?
Bi3 O4 2.215(7) . ?
Bi3 O5 2.575(8) . ?
Bi3 O7 2.137(7) . ?
Bi4 O4 2.500(8) . ?
Bi4 O5 2.082(7) . ?
Bi4 O6 2.182(8) . ?
Bi4 O8 2.187(8) . ?
Bi4 O10 2.454(7) . ?
O1 C1 1.352(11) . ?
O2 C59 1.346(10) . ?
O3 C29 1.348(11) . ?
O4 C62 1.366(11) . ?
O6 C64 1.368(11) . ?
O8 C72 1.377(11) . ?
O9 C17 1.373(10) . ?
O10 C57 1.370(10) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 C15 1.419(16) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 C77 1.434(17) . ?
C1 C4 1.416(12) . ?
C1 C12 1.397(13) . ?
C2 C63 1.421(14) . ?
C2 C65 1.534(13) . ?
C2 C67 1.374(14) . ?
C3 H3 0.9500 . ?
C3 C47 1.414(14) . ?
C3 C60 1.385(14) . ?
C4 C6 1.366(14) . ?
C4 C31 1.530(13) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 C65 1.476(11) . ?
C6 H6 0.9500 . ?
C6 C8 1.413(14) . ?
C7 C55 1.480(14) . ?
C7 C57 1.407(13) . ?
C7 C67 1.385(12) . ?
C8 C10 1.382(14) . ?
C8 C83 1.493(16) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C65 1.503(11) . ?
C10 H10 0.9500 . ?
C10 C12 1.371(14) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C87 1.511(12) . ?
C12 C14 1.525(12) . ?
C13 C51 1.400(15) . ?
C13 C53 1.405(14) . ?
C13 C87 1.515(14) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C16 1.514(12) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C77 1.429(10) . ?
C16 C17 1.407(13) . ?
C16 C18 1.394(12) . ?
C17 C26 1.405(12) . ?
C18 H18 0.9500 . ?
C18 C20 1.379(13) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C22 1.489(11) . ?
C20 C22 1.536(12) . ?
C20 C24 1.384(13) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C81 1.494(12) . ?
C22 C35 1.478(11) . ?
C22 C37 1.499(11) . ?
C23 H23 0.9500 . ?
C23 C45 1.380(14) . ?
C23 C47 1.378(15) . ?
C24 H24 0.9500 . ?
C24 C26 1.405(12) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C79 1.484(11) . ?
C26 C28 1.494(13) . ?
C27 C53 1.387(13) . ?
C27 C55 1.514(13) . ?
C27 C64 1.395(13) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C30 1.493(14) . ?
C29 C42 1.420(12) . ?
C29 C56 1.407(13) . ?
C30 C32 1.397(13) . ?
C30 C59 1.428(13) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C61 1.506(12) . ?
C32 H32 0.9500 . ?
C32 C34 1.369(15) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 C65 1.487(11) . ?
C34 C36 1.393(15) . ?
C34 C81 1.512(14) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36 0.9500 . ?
C36 C38 1.381(13) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C40 1.503(14) . ?
C38 C59 1.397(14) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 C81 1.504(11) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C42 1.501(14) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41 C81 1.467(12) . ?
C42 C44 1.423(14) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 C87 1.494(12) . ?
C44 H44 0.9500 . ?
C44 C46 1.369(15) . ?
C45 C62 1.385(13) . ?
C45 C90 1.523(14) . ?
C46 C48 1.555(14) . ?
C46 C54 1.399(14) . ?
C47 C79 1.563(15) . ?
C48 C50 1.501(11) . ?
C48 C52 1.473(11) . ?
C48 C75 1.477(11) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C49 C79 1.499(11) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51 0.9500 . ?
C51 C66 1.376(13) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C54 C56 1.397(13) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C58 1.511(12) . ?
C57 C61 1.397(13) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C60 1.534(12) . ?
C60 C62 1.420(14) . ?
C61 C63 1.379(12) . ?
C63 H63 0.9500 . ?
C64 C66 1.409(13) . ?
C66 C68 1.510(13) . ?
C67 H67 0.9500 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C70 1.517(15) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C69 C83 1.452(11) . ?
C70 C72 1.401(13) . ?
C70 C80 1.381(14) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C71 C87 1.485(11) . ?
C72 C74 1.399(14) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C73 C79 1.476(11) . ?
C74 C76 1.386(13) . ?
C74 C90 1.503(13) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76 0.9500 . ?
C76 C78 1.389(14) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C80 1.373(15) . ?
C78 C82 1.557(14) . ?
C80 H80 0.9500 . ?
C82 C84 1.487(11) . ?
C82 C86 1.492(10) . ?
C82 C88 1.496(11) . ?
C83 C85 1.497(12) . ?
C83 C89 1.460(12) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?

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 Bi3 119.1(2) . . ?
O1 Bi1 O2 159.1(2) . . ?
O2 Bi1 Bi3 45.27(17) . . ?
O7 Bi1 Bi3 32.13(15) . . ?
O7 Bi1 O1 88.7(2) . . ?
O7 Bi1 O2 72.6(2) . . ?
O9 Bi1 Bi3 95.97(19) . . ?
O9 Bi1 O1 87.1(2) . . ?
O9 Bi1 O2 82.0(2) . . ?
O9 Bi1 O7 84.3(3) . . ?
Bi4 Bi2 Bi3 63.88(7) . . ?
O5 Bi2 Bi3 44.16(18) . . ?
O5 Bi2 Bi4 31.95(14) . . ?
O5 Bi2 O7 74.2(2) . . ?
O5 Bi2 O10 74.8(2) . . ?
O5 Bi2 N1 79.2(3) . . ?
O5 Bi2 N2 79.7(4) . . ?
O7 Bi2 Bi3 34.21(15) . . ?
O7 Bi2 Bi4 80.57(15) . . ?
O7 Bi2 N1 152.3(3) . . ?
O7 Bi2 N2 96.2(3) . . ?
O10 Bi2 Bi3 100.94(19) . . ?
O10 Bi2 Bi4 43.20(19) . . ?
O10 Bi2 O7 99.3(2) . . ?
O10 Bi2 N1 80.8(3) . . ?
O10 Bi2 N2 145.1(3) . . ?
N1 Bi2 Bi3 118.2(3) . . ?
N1 Bi2 Bi4 81.0(3) . . ?
N1 Bi2 N2 71.2(3) . . ?
N2 Bi2 Bi3 75.6(3) . . ?
N2 Bi2 Bi4 110.3(3) . . ?
Bi1 Bi3 Bi2 65.17(14) . . ?
O2 Bi3 Bi1 41.05(14) . . ?
O2 Bi3 Bi2 85.77(17) . . ?
O2 Bi3 O5 117.4(2) . . ?
O3 Bi3 Bi1 75.97(16) . . ?
O3 Bi3 Bi2 133.10(18) . . ?
O3 Bi3 O2 81.3(2) . . ?
O3 Bi3 O4 80.2(2) . . ?
O3 Bi3 O5 146.6(2) . . ?
O3 Bi3 O7 95.2(2) . . ?
O4 Bi3 Bi1 109.22(19) . . ?
O4 Bi3 Bi2 88.52(18) . . ?
O4 Bi3 O2 148.5(2) . . ?
O4 Bi3 O5 69.9(2) . . ?
O5 Bi3 Bi1 99.65(16) . . ?
O5 Bi3 Bi2 35.15(14) . . ?
O7 Bi3 Bi1 31.78(17) . . ?
O7 Bi3 Bi2 38.69(18) . . ?
O7 Bi3 O2 68.29(19) . . ?
O7 Bi3 O4 88.2(2) . . ?
O7 Bi3 O5 69.9(2) . . ?
O4 Bi4 Bi2 86.08(14) . . ?
O5 Bi4 Bi2 32.75(18) . . ?
O5 Bi4 O4 73.5(2) . . ?
O5 Bi4 O6 90.4(2) . . ?
O5 Bi4 O8 89.1(2) . . ?
O5 Bi4 O10 72.1(2) . . ?
O6 Bi4 Bi2 88.24(17) . . ?
O6 Bi4 O4 157.8(2) . . ?
O6 Bi4 O8 83.1(2) . . ?
O6 Bi4 O10 80.2(2) . . ?
O8 Bi4 Bi2 121.21(16) . . ?
O8 Bi4 O4 81.6(2) . . ?
O8 Bi4 O10 154.6(2) . . ?
O10 Bi4 Bi2 39.68(13) . . ?
O10 Bi4 O4 108.1(2) . . ?
C1 O1 Bi1 122.2(6) . . ?
Bi1 O2 Bi3 93.7(2) . . ?
C59 O2 Bi1 108.1(5) . . ?
C59 O2 Bi3 151.2(5) . . ?
C29 O3 Bi3 121.7(5) . . ?
Bi3 O4 Bi4 107.4(2) . . ?
C62 O4 Bi3 126.9(5) . . ?
C62 O4 Bi4 125.6(5) . . ?
Bi2 O5 Bi3 100.7(2) . . ?
Bi4 O5 Bi2 115.3(3) . . ?
Bi4 O5 Bi3 109.1(3) . . ?
C64 O6 Bi4 112.8(6) . . ?
Bi1 O7 Bi2 120.4(3) . . ?
Bi1 O7 Bi3 116.1(3) . . ?
Bi3 O7 Bi2 107.1(2) . . ?
C72 O8 Bi4 107.8(5) . . ?
C17 O9 Bi1 120.8(6) . . ?
Bi2 O10 Bi4 97.1(2) . . ?
C57 O10 Bi2 141.4(5) . . ?
C57 O10 Bi4 119.3(5) . . ?
Bi2 N1 H1A 109.0 . . ?
Bi2 N1 H1B 109.0 . . ?
H1A N1 H1B 107.8 . . ?
C15 N1 Bi2 113.0(8) . . ?
C15 N1 H1A 109.0 . . ?
C15 N1 H1B 109.0 . . ?
Bi2 N2 H2A 109.2 . . ?
Bi2 N2 H2B 109.2 . . ?
H2A N2 H2B 107.9 . . ?
C77 N2 Bi2 112.1(7) . . ?
C77 N2 H2A 109.2 . . ?
C77 N2 H2B 109.2 . . ?
O1 C1 C4 118.2(8) . . ?
O1 C1 C12 122.4(8) . . ?
C12 C1 C4 119.3(9) . . ?
C63 C2 C65 120.6(9) . . ?
C67 C2 C63 116.3(8) . . ?
C67 C2 C65 123.1(9) . . ?
C47 C3 H3 119.4 . . ?
C60 C3 H3 119.4 . . ?
C60 C3 C47 121.2(10) . . ?
C1 C4 C31 118.4(9) . . ?
C6 C4 C1 118.9(9) . . ?
C6 C4 C31 122.6(8) . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C65 C5 H5A 109.5 . . ?
C65 C5 H5B 109.5 . . ?
C65 C5 H5C 109.5 . . ?
C4 C6 H6 118.8 . . ?
C4 C6 C8 122.4(9) . . ?
C8 C6 H6 118.8 . . ?
C57 C7 C55 121.2(8) . . ?
C67 C7 C55 121.4(9) . . ?
C67 C7 C57 117.3(9) . . ?
C6 C8 C83 119.8(10) . . ?
C10 C8 C6 116.9(10) . . ?
C10 C8 C83 123.3(10) . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C65 C9 H9A 109.5 . . ?
C65 C9 H9B 109.5 . . ?
C65 C9 H9C 109.5 . . ?
C8 C10 H10 118.7 . . ?
C12 C10 C8 122.6(10) . . ?
C12 C10 H10 118.7 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C87 C11 H11A 109.5 . . ?
C87 C11 H11B 109.5 . . ?
C87 C11 H11C 109.5 . . ?
C1 C12 C14 120.4(9) . . ?
C10 C12 C1 119.8(9) . . ?
C10 C12 C14 119.4(8) . . ?
C51 C13 C53 116.5(9) . . ?
C51 C13 C87 123.2(9) . . ?
C53 C13 C87 120.1(9) . . ?
C12 C14 H14A 107.9 . . ?
C12 C14 H14B 107.9 . . ?
H14A C14 H14B 107.2 . . ?
C16 C14 C12 117.7(8) . . ?
C16 C14 H14A 107.9 . . ?
C16 C14 H14B 107.9 . . ?
N1 C15 H15A 107.4 . . ?
N1 C15 H15B 107.4 . . ?
N1 C15 C77 119.7(13) . . ?
H15A C15 H15B 106.9 . . ?
C77 C15 H15A 107.4 . . ?
C77 C15 H15B 107.4 . . ?
C17 C16 C14 120.6(8) . . ?
C18 C16 C14 120.8(8) . . ?
C18 C16 C17 118.2(8) . . ?
O9 C17 C16 120.5(8) . . ?
O9 C17 C26 118.7(8) . . ?
C26 C17 C16 120.8(8) . . ?
C16 C18 H18 118.4 . . ?
C20 C18 C16 123.2(9) . . ?
C20 C18 H18 118.4 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C19 H19A 109.5 . . ?
C22 C19 H19B 109.5 . . ?
C22 C19 H19C 109.5 . . ?
C18 C20 C22 120.9(8) . . ?
C18 C20 C24 116.8(8) . . ?
C24 C20 C22 122.3(8) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C81 C21 H21A 109.5 . . ?
C81 C21 H21B 109.5 . . ?
C81 C21 H21C 109.5 . . ?
C19 C22 C20 112.0(9) . . ?
C19 C22 C37 106.6(9) . . ?
C35 C22 C19 108.4(9) . . ?
C35 C22 C20 113.9(8) . . ?
C35 C22 C37 107.1(9) . . ?
C37 C22 C20 108.5(9) . . ?
C45 C23 H23 118.1 . . ?
C47 C23 H23 118.1 . . ?
C47 C23 C45 123.8(9) . . ?
C20 C24 H24 118.2 . . ?
C20 C24 C26 123.6(9) . . ?
C26 C24 H24 118.2 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C79 C25 H25A 109.5 . . ?
C79 C25 H25B 109.5 . . ?
C79 C25 H25C 109.5 . . ?
C17 C26 C28 120.7(8) . . ?
C24 C26 C17 117.2(8) . . ?
C24 C26 C28 121.9(8) . . ?
C53 C27 C55 118.3(9) . . ?
C53 C27 C64 119.6(9) . . ?
C64 C27 C55 122.1(8) . . ?
C26 C28 H28A 108.9 . . ?
C26 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
C30 C28 C26 113.5(8) . . ?
C30 C28 H28A 108.9 . . ?
C30 C28 H28B 108.9 . . ?
O3 C29 C42 118.0(8) . . ?
O3 C29 C56 121.1(8) . . ?
C56 C29 C42 120.9(9) . . ?
C32 C30 C28 118.8(9) . . ?
C32 C30 C59 118.1(9) . . ?
C59 C30 C28 122.9(8) . . ?
C4 C31 H31A 109.3 . . ?
C4 C31 H31B 109.3 . . ?
H31A C31 H31B 107.9 . . ?
C61 C31 C4 111.8(8) . . ?
C61 C31 H31A 109.3 . . ?
C61 C31 H31B 109.3 . . ?
C30 C32 H32 118.2 . . ?
C34 C32 C30 123.6(10) . . ?
C34 C32 H32 118.2 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C65 C33 H33A 109.5 . . ?
C65 C33 H33B 109.5 . . ?
C65 C33 H33C 109.5 . . ?
C32 C34 C36 116.3(9) . . ?
C32 C34 C81 120.2(9) . . ?
C36 C34 C81 123.4(10) . . ?
C22 C35 H35A 109.5 . . ?
C22 C35 H35B 109.5 . . ?
C22 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36 118.1 . . ?
C38 C36 C34 123.9(11) . . ?
C38 C36 H36 118.1 . . ?
C22 C37 H37A 109.5 . . ?
C22 C37 H37B 109.5 . . ?
C22 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 C40 121.8(10) . . ?
C36 C38 C59 118.7(9) . . ?
C59 C38 C40 119.5(8) . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C81 C39 H39A 109.5 . . ?
C81 C39 H39B 109.5 . . ?
C81 C39 H39C 109.5 . . ?
C38 C40 H40A 108.3 . . ?
C38 C40 H40B 108.3 . . ?
H40A C40 H40B 107.4 . . ?
C42 C40 C38 115.8(8) . . ?
C42 C40 H40A 108.3 . . ?
C42 C40 H40B 108.3 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C81 C41 H41A 109.5 . . ?
C81 C41 H41B 109.5 . . ?
C81 C41 H41C 109.5 . . ?
C29 C42 C40 122.6(9) . . ?
C29 C42 C44 117.4(9) . . ?
C44 C42 C40 119.9(8) . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C87 C43 H43A 109.5 . . ?
C87 C43 H43B 109.5 . . ?
C87 C43 H43C 109.5 . . ?
C42 C44 H44 119.0 . . ?
C46 C44 C42 121.9(9) . . ?
C46 C44 H44 119.0 . . ?
C23 C45 C62 118.1(9) . . ?
C23 C45 C90 121.0(9) . . ?
C62 C45 C90 120.9(9) . . ?
C44 C46 C48 120.9(9) . . ?
C44 C46 C54 119.7(10) . . ?
C54 C46 C48 119.4(9) . . ?
C3 C47 C79 122.8(10) . . ?
C23 C47 C3 117.2(10) . . ?
C23 C47 C79 119.9(9) . . ?
C50 C48 C46 107.9(10) . . ?
C52 C48 C46 113.9(10) . . ?
C52 C48 C50 106.8(9) . . ?
C52 C48 C75 110.3(9) . . ?
C75 C48 C46 111.7(10) . . ?
C75 C48 C50 105.8(9) . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C79 C49 H49A 109.5 . . ?
C79 C49 H49B 109.5 . . ?
C79 C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C13 C51 H51 118.7 . . ?
C66 C51 C13 122.5(10) . . ?
C66 C51 H51 118.7 . . ?
C48 C52 H52A 109.5 . . ?
C48 C52 H52B 109.5 . . ?
C48 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C13 C53 H53 118.9 . . ?
C27 C53 C13 122.3(10) . . ?
C27 C53 H53 118.9 . . ?
C46 C54 H54 119.5 . . ?
C56 C54 C46 121.0(10) . . ?
C56 C54 H54 119.5 . . ?
C7 C55 C27 115.5(8) . . ?
C7 C55 H55A 108.4 . . ?
C7 C55 H55B 108.4 . . ?
C27 C55 H55A 108.4 . . ?
C27 C55 H55B 108.4 . . ?
H55A C55 H55B 107.5 . . ?
C29 C56 C58 121.7(8) . . ?
C54 C56 C29 119.1(8) . . ?
C54 C56 C58 119.2(9) . . ?
O10 C57 C7 120.2(8) . . ?
O10 C57 C61 119.5(8) . . ?
C61 C57 C7 120.2(8) . . ?
C56 C58 H58A 107.9 . . ?
C56 C58 H58B 107.9 . . ?
C56 C58 C60 117.4(8) . . ?
H58A C58 H58B 107.2 . . ?
C60 C58 H58A 107.9 . . ?
C60 C58 H58B 107.9 . . ?
O2 C59 C30 118.7(9) . . ?
O2 C59 C38 121.8(8) . . ?
C38 C59 C30 119.4(8) . . ?
C3 C60 C58 119.1(9) . . ?
C3 C60 C62 118.7(9) . . ?
C62 C60 C58 122.1(9) . . ?
C57 C61 C31 120.2(8) . . ?
C63 C61 C31 119.8(9) . . ?
C63 C61 C57 119.7(9) . . ?
O4 C62 C45 120.4(9) . . ?
O4 C62 C60 118.9(8) . . ?
C45 C62 C60 120.7(9) . . ?
C2 C63 H63 119.3 . . ?
C61 C63 C2 121.3(9) . . ?
C61 C63 H63 119.3 . . ?
O6 C64 C27 121.0(8) . . ?
O6 C64 C66 119.7(8) . . ?
C27 C64 C66 119.2(9) . . ?
C5 C65 C2 108.0(9) . . ?
C5 C65 C9 108.2(9) . . ?
C5 C65 C33 109.0(9) . . ?
C9 C65 C2 111.6(9) . . ?
C33 C65 C2 114.1(9) . . ?
C33 C65 C9 105.8(8) . . ?
C51 C66 C64 119.7(9) . . ?
C51 C66 C68 119.0(9) . . ?
C64 C66 C68 121.3(8) . . ?
C2 C67 C7 124.5(9) . . ?
C2 C67 H67 117.7 . . ?
C7 C67 H67 117.7 . . ?
C66 C68 H68A 108.5 . . ?
C66 C68 H68B 108.5 . . ?
C66 C68 C70 115.2(9) . . ?
H68A C68 H68B 107.5 . . ?
C70 C68 H68A 108.5 . . ?
C70 C68 H68B 108.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C83 C69 H69A 109.5 . . ?
C83 C69 H69B 109.5 . . ?
C83 C69 H69C 109.5 . . ?
C72 C70 C68 121.2(9) . . ?
C80 C70 C68 119.4(9) . . ?
C80 C70 C72 119.4(10) . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C87 C71 H71A 109.5 . . ?
C87 C71 H71B 109.5 . . ?
C87 C71 H71C 109.5 . . ?
O8 C72 C70 120.1(9) . . ?
O8 C72 C74 120.6(8) . . ?
C74 C72 C70 119.3(9) . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C79 C73 H73A 109.5 . . ?
C79 C73 H73B 109.5 . . ?
C79 C73 H73C 109.5 . . ?
C72 C74 C90 120.7(8) . . ?
C76 C74 C72 118.5(9) . . ?
C76 C74 C90 120.8(10) . . ?
C48 C75 H75A 109.5 . . ?
C48 C75 H75B 109.5 . . ?
C48 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76 118.4 . . ?
C74 C76 C78 123.3(11) . . ?
C78 C76 H76 118.4 . . ?
N2 C77 H77A 108.1 . . ?
N2 C77 H77B 108.1 . . ?
C15 C77 N2 116.6(13) . . ?
C15 C77 H77A 108.1 . . ?
C15 C77 H77B 108.1 . . ?
H77A C77 H77B 107.3 . . ?
C76 C78 C82 122.0(10) . . ?
C80 C78 C76 116.5(9) . . ?
C80 C78 C82 121.4(9) . . ?
C25 C79 C47 112.4(9) . . ?
C25 C79 C49 107.4(9) . . ?
C49 C79 C47 110.5(10) . . ?
C73 C79 C25 109.0(9) . . ?
C73 C79 C47 109.6(10) . . ?
C73 C79 C49 107.8(9) . . ?
C70 C80 H80 118.5 . . ?
C78 C80 C70 123.0(10) . . ?
C78 C80 H80 118.5 . . ?
C21 C81 C34 111.0(11) . . ?
C21 C81 C39 104.1(9) . . ?
C39 C81 C34 113.8(10) . . ?
C41 C81 C21 108.0(10) . . ?
C41 C81 C34 112.9(10) . . ?
C41 C81 C39 106.7(9) . . ?
C84 C82 C78 111.5(9) . . ?
C84 C82 C86 106.4(8) . . ?
C84 C82 C88 108.3(9) . . ?
C86 C82 C78 112.3(9) . . ?
C86 C82 C88 109.2(8) . . ?
C88 C82 C78 109.0(8) . . ?
C8 C83 C85 99.8(11) . . ?
C69 C83 C8 116.5(11) . . ?
C69 C83 C85 106.0(10) . . ?
C69 C83 C89 113.6(10) . . ?
C89 C83 C8 115.1(11) . . ?
C89 C83 C85 103.2(10) . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C82 C86 H86A 109.5 . . ?
C82 C86 H86B 109.5 . . ?
C82 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C11 C87 C13 110.9(11) . . ?
C43 C87 C11 103.8(9) . . ?
C43 C87 C13 113.1(10) . . ?
C71 C87 C11 107.1(9) . . ?
C71 C87 C13 113.5(10) . . ?
C71 C87 C43 107.7(9) . . ?
C82 C88 H88A 109.5 . . ?
C82 C88 H88B 109.5 . . ?
C82 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C83 C89 H89A 109.5 . . ?
C83 C89 H89B 109.5 . . ?
C83 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C45 C90 H90A 108.8 . . ?
C45 C90 H90B 108.8 . . ?
C74 C90 C45 113.8(8) . . ?
C74 C90 H90A 108.8 . . ?
C74 C90 H90B 108.8 . . ?
H90A C90 H90B 107.7 . . ?

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
Bi1 O1 C1 C4 109.7(8) . . . . ?
Bi1 O1 C1 C12 -67.6(11) . . . . ?
Bi1 O2 C59 C30 -90.0(9) . . . . ?
Bi1 O2 C59 C38 87.5(9) . . . . ?
Bi1 O9 C17 C16 -81.6(10) . . . . ?
Bi1 O9 C17 C26 96.8(9) . . . . ?
Bi2 O10 C57 C7 125.1(9) . . . . ?
Bi2 O10 C57 C61 -54.2(14) . . . . ?
Bi2 N1 C15 C77 20(2) . . . . ?
Bi2 N2 C77 C15 26.9(19) . . . . ?
Bi3 O2 C59 C30 132.5(10) . . . . ?
Bi3 O2 C59 C38 -50.0(18) . . . . ?
Bi3 O3 C29 C42 -98.4(9) . . . . ?
Bi3 O3 C29 C56 80.6(10) . . . . ?
Bi3 O4 C62 C45 -102.9(8) . . . . ?
Bi3 O4 C62 C60 75.9(10) . . . . ?
Bi4 O4 C62 C45 74.3(10) . . . . ?
Bi4 O4 C62 C60 -107.0(8) . . . . ?
Bi4 O6 C64 C27 92.6(10) . . . . ?
Bi4 O6 C64 C66 -85.3(10) . . . . ?
Bi4 O8 C72 C70 86.4(8) . . . . ?
Bi4 O8 C72 C74 -93.7(8) . . . . ?
Bi4 O10 C57 C7 -76.5(10) . . . . ?
Bi4 O10 C57 C61 104.2(8) . . . . ?
O1 C1 C4 C6 179.6(9) . . . . ?
O1 C1 C4 C31 3.1(13) . . . . ?
O1 C1 C12 C10 -178.8(9) . . . . ?
O1 C1 C12 C14 -6.3(14) . . . . ?
O3 C29 C42 C40 2.1(14) . . . . ?
O3 C29 C42 C44 -179.1(9) . . . . ?
O3 C29 C56 C54 179.3(9) . . . . ?
O3 C29 C56 C58 -3.1(14) . . . . ?
O6 C64 C66 C51 -178.5(10) . . . . ?
O6 C64 C66 C68 -0.3(15) . . . . ?
O8 C72 C74 C76 178.3(8) . . . . ?
O8 C72 C74 C90 -4.1(13) . . . . ?
O9 C17 C26 C24 176.9(9) . . . . ?
O9 C17 C26 C28 -8.4(14) . . . . ?
O10 C57 C61 C31 14.0(13) . . . . ?
O10 C57 C61 C63 -172.0(8) . . . . ?
N1 C15 C77 N2 -33(3) . . . . ?
C1 C4 C6 C8 1.4(15) . . . . ?
C1 C4 C31 C61 -174.2(8) . . . . ?
C1 C12 C14 C16 108.1(11) . . . . ?
C3 C47 C79 C25 -1.5(15) . . . . ?
C3 C47 C79 C49 -121.4(12) . . . . ?
C3 C47 C79 C73 119.9(11) . . . . ?
C3 C60 C62 O4 175.2(8) . . . . ?
C3 C60 C62 C45 -6.0(13) . . . . ?
C4 C1 C12 C10 3.8(15) . . . . ?
C4 C1 C12 C14 176.3(9) . . . . ?
C4 C6 C8 C10 -0.7(16) . . . . ?
C4 C6 C8 C83 -179.6(10) . . . . ?
C4 C31 C61 C57 72.7(11) . . . . ?
C4 C31 C61 C63 -101.3(10) . . . . ?
C6 C4 C31 C61 9.5(13) . . . . ?
C6 C8 C10 C12 1.5(16) . . . . ?
C6 C8 C83 C69 -179.6(11) . . . . ?
C6 C8 C83 C85 -66.1(13) . . . . ?
C6 C8 C83 C89 43.6(16) . . . . ?
C7 C57 C61 C31 -165.3(8) . . . . ?
C7 C57 C61 C63 8.7(14) . . . . ?
C8 C10 C12 C1 -3.2(16) . . . . ?
C8 C10 C12 C14 -175.8(10) . . . . ?
C10 C8 C83 C69 1.4(17) . . . . ?
C10 C8 C83 C85 115.0(12) . . . . ?
C10 C8 C83 C89 -135.4(12) . . . . ?
C10 C12 C14 C16 -79.4(12) . . . . ?
C12 C1 C4 C6 -3.0(14) . . . . ?
C12 C1 C4 C31 -179.4(9) . . . . ?
C12 C14 C16 C17 -52.2(13) . . . . ?
C12 C14 C16 C18 135.5(10) . . . . ?
C13 C51 C66 C64 -1.8(17) . . . . ?
C13 C51 C66 C68 -180.0(11) . . . . ?
C14 C16 C17 O9 10.2(14) . . . . ?
C14 C16 C17 C26 -168.1(9) . . . . ?
C14 C16 C18 C20 171.5(10) . . . . ?
C16 C17 C26 C24 -4.8(15) . . . . ?
C16 C17 C26 C28 169.9(9) . . . . ?
C16 C18 C20 C22 178.7(10) . . . . ?
C16 C18 C20 C24 -1.9(16) . . . . ?
C17 C16 C18 C20 -1.0(16) . . . . ?
C17 C26 C28 C30 -86.2(11) . . . . ?
C18 C16 C17 O9 -177.2(9) . . . . ?
C18 C16 C17 C26 4.5(15) . . . . ?
C18 C20 C22 C19 150.0(11) . . . . ?
C18 C20 C22 C35 26.5(14) . . . . ?
C18 C20 C22 C37 -92.7(12) . . . . ?
C18 C20 C24 C26 1.5(16) . . . . ?
C20 C24 C26 C17 1.7(16) . . . . ?
C20 C24 C26 C28 -172.9(10) . . . . ?
C22 C20 C24 C26 -179.1(10) . . . . ?
C23 C45 C62 O4 -176.0(8) . . . . ?
C23 C45 C62 C60 5.2(13) . . . . ?
C23 C45 C90 C74 85.0(12) . . . . ?
C23 C47 C79 C25 177.1(11) . . . . ?
C23 C47 C79 C49 57.2(13) . . . . ?
C23 C47 C79 C73 -61.5(13) . . . . ?
C24 C20 C22 C19 -29.4(14) . . . . ?
C24 C20 C22 C35 -152.9(11) . . . . ?
C24 C20 C22 C37 88.0(12) . . . . ?
C24 C26 C28 C30 88.2(12) . . . . ?
C26 C28 C30 C32 -74.1(12) . . . . ?
C26 C28 C30 C59 101.0(11) . . . . ?
C27 C64 C66 C51 3.6(16) . . . . ?
C27 C64 C66 C68 -178.3(10) . . . . ?
C28 C30 C32 C34 174.4(10) . . . . ?
C28 C30 C59 O2 2.6(15) . . . . ?
C28 C30 C59 C38 -175.0(9) . . . . ?
C29 C42 C44 C46 -1.6(15) . . . . ?
C29 C56 C58 C60 47.9(13) . . . . ?
C30 C32 C34 C36 1.0(17) . . . . ?
C30 C32 C34 C81 -179.8(10) . . . . ?
C31 C4 C6 C8 177.7(9) . . . . ?
C31 C61 C63 C2 170.3(9) . . . . ?
C32 C30 C59 O2 177.7(9) . . . . ?
C32 C30 C59 C38 0.1(15) . . . . ?
C32 C34 C36 C38 -0.3(17) . . . . ?
C32 C34 C81 C21 -81.6(14) . . . . ?
C32 C34 C81 C39 35.4(16) . . . . ?
C32 C34 C81 C41 157.1(12) . . . . ?
C34 C36 C38 C40 179.6(10) . . . . ?
C34 C36 C38 C59 -0.4(17) . . . . ?
C36 C34 C81 C21 97.6(14) . . . . ?
C36 C34 C81 C39 -145.5(12) . . . . ?
C36 C34 C81 C41 -23.7(16) . . . . ?
C36 C38 C40 C42 118.4(11) . . . . ?
C36 C38 C59 O2 -177.0(9) . . . . ?
C36 C38 C59 C30 0.5(15) . . . . ?
C38 C40 C42 C29 111.7(11) . . . . ?
C38 C40 C42 C44 -67.0(13) . . . . ?
C40 C38 C59 O2 3.0(15) . . . . ?
C40 C38 C59 C30 -179.5(9) . . . . ?
C40 C42 C44 C46 177.2(10) . . . . ?
C42 C29 C56 C54 -1.8(14) . . . . ?
C42 C29 C56 C58 175.8(9) . . . . ?
C42 C44 C46 C48 -177.6(10) . . . . ?
C42 C44 C46 C54 1.1(16) . . . . ?
C44 C46 C48 C50 91.8(13) . . . . ?
C44 C46 C48 C52 -149.9(11) . . . . ?
C44 C46 C48 C75 -24.1(15) . . . . ?
C44 C46 C54 C56 -0.8(16) . . . . ?
C45 C23 C47 C3 -2.8(16) . . . . ?
C45 C23 C47 C79 178.5(9) . . . . ?
C46 C54 C56 C29 1.2(15) . . . . ?
C46 C54 C56 C58 -176.5(9) . . . . ?
C47 C3 C60 C58 -178.7(9) . . . . ?
C47 C3 C60 C62 2.4(14) . . . . ?
C47 C23 C45 C62 -0.8(15) . . . . ?
C47 C23 C45 C90 179.5(10) . . . . ?
C48 C46 C54 C56 177.8(9) . . . . ?
C51 C13 C53 C27 -0.9(17) . . . . ?
C51 C13 C87 C11 -93.3(14) . . . . ?
C51 C13 C87 C43 150.6(12) . . . . ?
C51 C13 C87 C71 27.4(16) . . . . ?
C51 C66 C68 C70 -88.6(12) . . . . ?
C53 C13 C51 C66 0.4(18) . . . . ?
C53 C13 C87 C11 82.1(14) . . . . ?
C53 C13 C87 C43 -34.1(16) . . . . ?
C53 C13 C87 C71 -157.3(11) . . . . ?
C53 C27 C55 C7 84.7(12) . . . . ?
C53 C27 C64 O6 178.1(9) . . . . ?
C53 C27 C64 C66 -4.1(16) . . . . ?
C54 C46 C48 C50 -86.8(12) . . . . ?
C54 C46 C48 C52 31.5(14) . . . . ?
C54 C46 C48 C75 157.2(11) . . . . ?
C54 C56 C58 C60 -134.5(10) . . . . ?
C55 C7 C57 O10 -9.8(13) . . . . ?
C55 C7 C57 C61 169.5(8) . . . . ?
C55 C7 C67 C2 -176.4(9) . . . . ?
C55 C27 C53 C13 -178.7(10) . . . . ?
C55 C27 C64 O6 -0.4(16) . . . . ?
C55 C27 C64 C66 177.4(9) . . . . ?
C56 C29 C42 C40 -176.8(9) . . . . ?
C56 C29 C42 C44 2.0(14) . . . . ?
C56 C58 C60 C3 84.5(11) . . . . ?
C56 C58 C60 C62 -96.6(11) . . . . ?
C57 C7 C55 C27 100.4(10) . . . . ?
C57 C7 C67 C2 -0.1(14) . . . . ?
C57 C61 C63 C2 -3.7(14) . . . . ?
C58 C60 C62 O4 -3.7(13) . . . . ?
C58 C60 C62 C45 175.1(8) . . . . ?
C59 C30 C32 C34 -0.9(16) . . . . ?
C59 C38 C40 C42 -61.6(13) . . . . ?
C60 C3 C47 C23 1.9(15) . . . . ?
C60 C3 C47 C79 -179.5(9) . . . . ?
C62 C45 C90 C74 -94.8(11) . . . . ?
C63 C2 C65 C5 102.9(12) . . . . ?
C63 C2 C65 C9 -138.3(10) . . . . ?
C63 C2 C65 C33 -18.4(13) . . . . ?
C63 C2 C67 C7 4.9(15) . . . . ?
C64 C27 C53 C13 2.7(17) . . . . ?
C64 C27 C55 C7 -96.8(12) . . . . ?
C64 C66 C68 C70 93.2(12) . . . . ?
C65 C2 C63 C61 178.2(9) . . . . ?
C65 C2 C67 C7 -176.2(9) . . . . ?
C66 C68 C70 C72 -98.3(11) . . . . ?
C66 C68 C70 C80 82.8(11) . . . . ?
C67 C2 C63 C61 -2.9(14) . . . . ?
C67 C2 C65 C5 -76.0(13) . . . . ?
C67 C2 C65 C9 42.8(13) . . . . ?
C67 C2 C65 C33 162.7(10) . . . . ?
C67 C7 C55 C27 -83.4(11) . . . . ?
C67 C7 C57 O10 173.9(8) . . . . ?
C67 C7 C57 C61 -6.8(13) . . . . ?
C68 C70 C72 O8 2.6(13) . . . . ?
C68 C70 C72 C74 -177.3(8) . . . . ?
C68 C70 C80 C78 179.4(9) . . . . ?
C70 C72 C74 C76 -1.7(13) . . . . ?
C70 C72 C74 C90 175.8(8) . . . . ?
C72 C70 C80 C78 0.5(14) . . . . ?
C72 C74 C76 C78 -0.2(14) . . . . ?
C72 C74 C90 C45 107.1(10) . . . . ?
C74 C76 C78 C80 2.2(14) . . . . ?
C74 C76 C78 C82 178.6(8) . . . . ?
C76 C74 C90 C45 -75.3(11) . . . . ?
C76 C78 C80 C70 -2.3(14) . . . . ?
C76 C78 C82 C84 32.1(12) . . . . ?
C76 C78 C82 C86 151.4(9) . . . . ?
C76 C78 C82 C88 -87.4(11) . . . . ?
C80 C70 C72 O8 -178.5(8) . . . . ?
C80 C70 C72 C74 1.6(13) . . . . ?
C80 C78 C82 C84 -151.7(9) . . . . ?
C80 C78 C82 C86 -32.3(12) . . . . ?
C80 C78 C82 C88 88.8(11) . . . . ?
C81 C34 C36 C38 -179.5(10) . . . . ?
C82 C78 C80 C70 -178.8(8) . . . . ?
C83 C8 C10 C12 -179.5(11) . . . . ?
C87 C13 C51 C66 175.9(11) . . . . ?
C87 C13 C53 C27 -176.5(11) . . . . ?
C90 C45 C62 O4 3.8(13) . . . . ?
C90 C45 C62 C60 -175.0(8) . . . . ?
C90 C74 C76 C78 -177.8(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1_sq_sq
_database_code_depnum_ccdc_archive 'CCDC 2236083'
loop_
_audit_author_name
_audit_author_address
'Baoshan Hou'
;Northeast Normal University
China
;
_audit_update_record             
;
2023-01-13 deposited with the CCDC.	2023-08-01 downloaded from the CCDC.
;
_audit_creation_date             2021-12-31
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C93 H121 Bi4 N2 O13'
_chemical_formula_sum            'C93 H121 Bi4 N2 O13'
_chemical_formula_weight         2310.83
_chemical_melting_point          ?
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'
N N 0.0311 0.0180 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.570(4)
_cell_length_b                   17.360(4)
_cell_length_c                   19.896(5)
_cell_angle_alpha                67.924(11)
_cell_angle_beta                 78.114(12)
_cell_angle_gamma                83.852(11)
_cell_volume                     5187(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14541
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      57.000
_cell_measurement_theta_min      1.953
_shelx_estimated_absorpt_T_max   0.54
_shelx_estimated_absorpt_T_min   0.21
_exptl_absorpt_coefficient_mu    13.492
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2258
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            72620
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        64.050
_diffrn_reflns_theta_max         64.050
_diffrn_reflns_theta_min         2.436
_diffrn_ambient_temperature      173.02
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker D8 VENTURE'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '0.60\ % \ w and 0.6\ % \ f scans'
_diffrn_radiation_collimation    '0.5 mm double- pinhole'
_diffrn_radiation_detector       'Bruker D8 VENTURE'
_diffrn_radiation_monochromator  'equatorially mounted graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14541
_reflns_number_total             17011
_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       'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_refine_diff_density_max         2.558
_refine_diff_density_min         -2.667
_refine_diff_density_rms         0.210
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1035
_refine_ls_number_reflns         17011
_refine_ls_number_restraints     3771
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0581
_refine_ls_restrained_S_all      1.041
_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)+(0.0415P)²+102.3428P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1356
_refine_ls_wR_factor_ref         0.1447
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O11-C79 \\sim O13-C84 \\sim O14-C94
 with sigma of 0.02
 Bi3-O14 \\sim Bi1-O13 \\sim Bi1-O11
 with sigma of 0.02
 C91-C68 \\sim C93-C68 \\sim C92-C68 \\sim C67-C60 \\sim C73-C60 \\sim C65-C60
\\sim C87-C71 \\sim C86-C71
 \\sim C90-C71 \\sim C72-C58 \\sim C64-C58 \\sim C85-C58 \\sim C82-C53 \\sim
C83-C53 \\sim C81-C53 \\sim C80-
 C62 \\sim C70-C62 \\sim C76-C62 \\sim C61-C45 \\sim C63-C45 \\sim C66-C45
\\sim C89-C69 \\sim C78-C69 ~
 C88-C69
 with sigma of 0.02
 C66-C63 \\sim C63-C61 \\sim C66-C61 \\sim C76-C70 \\sim C80-C76 \\sim C80-C70
\\sim C83-C82 \\sim C82-C81
 \\sim C83-C81 \\sim C72-C64 \\sim C85-C64 \\sim C85-C72 \\sim C89-C88 \\sim
C89-C78 \\sim C88-C78 \\sim C73-
 C67 \\sim C67-C65 \\sim C73-C65 \\sim C93-C91 \\sim C92-C91 \\sim C93-C92
\\sim C90-C87 \\sim C87-C86 ~
 C90-C86
 with sigma of 0.01
 C72-C16 \\sim C64-C16 \\sim C85-C16 \\sim C81-C54 \\sim C82-C54 \\sim C83-C54
\\sim C76-C39 \\sim C70-C39
 \\sim C80-C39 \\sim C66-C30 \\sim C61-C30 \\sim C63-C30 \\sim C78-C56 \\sim
C89-C56 \\sim C88-C56 \\sim C65-
 C51 \\sim C73-C51 \\sim C67-C51 \\sim C91-C59 \\sim C92-C59 \\sim C93-C59
\\sim C90-C52 \\sim C86-C52 ~
 C87-C52
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41
\\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49
\\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57
\\sim C58 \\sim C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65
\\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim C73
\\sim C74 \\sim C76 \\sim C77 \\sim C78 \\sim C80 \\sim C81 \\sim C82 \\sim C83
\\sim C85 \\sim C86 \\sim C87 \\sim C88 \\sim C89 \\sim C90 \\sim C91 \\sim C92
\\sim C93 \\sim C79 \\sim C84 \\sim C94 \\sim O1 \\sim O2 \\sim O3 \\sim O4
\\sim O5 \\sim O6 \\sim O7 \\sim O8 \\sim O9 \\sim O10 \\sim O11 \\sim O13
\\sim O14: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.03
within 3.8A
4. Rigid body (RIGU) restrains
 O14, C94
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), N2(H2A,H2B), C6(H6A,H6B), C12(H12A,H12B), C19(H19A,H19B),
 C27(H27A,H27B), C33(H33A,H33B), C37(H37A,H37B), C49(H49A,H49B), C57(H57A,H57B),
  C74(H74A,H74B), C77(H77A,H77B)
5.b Me refined with riding coordinates:
 C92(H92A,H92B,H92C)
5.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C10(H10), C17(H17), C20(H20), C25(H25), C26(H26), C28(H28), C29(H29),
 C38(H38), C40(H40), C42(H42), C44(H44), C46(H46), C48(H48), C50(H50), C55(H55)
5.d Idealised Me refined as rotating group:
 C61(H61A,H61B,H61C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C65(H65A,H65B,
 H65C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C70(H70A,H70B,H70C), C72(H72A,
 H72B,H72C), C73(H73A,H73B,H73C), C76(H76A,H76B,H76C), C78(H78A,H78B,H78C),
 C80(H80A,H80B,H80C), C81(H81A,H81B,H81C), C82(H82A,H82B,H82C), C83(H83A,H83B,
 H83C), C85(H85A,H85B,H85C), C86(H86A,H86B,H86C), C87(H87A,H87B,H87C), C88(H88A,
 H88B,H88C), C89(H89A,H89B,H89C), C90(H90A,H90B,H90C), C91(H91A,H91B,H91C),
 C93(H93A,H93B,H93C), C79(H79A,H79B,H79C), C84(H84A,H84B,H84C), C94(H94A,H94B,
 H94C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Bi1 Bi 0.67286(2) 0.25196(2) 0.88136(2) 0.02884(11) Uani 1 1 d D . . . .
Bi2 Bi 0.60602(2) 0.44464(2) 0.74366(2) 0.03089(11) Uani 1 1 d . . . . .
Bi3 Bi 0.82685(2) 0.38877(3) 0.74431(2) 0.03419(11) Uani 1 1 d D . . . .
Bi4 Bi 0.84884(3) 0.16306(3) 0.78335(3) 0.04024(12) Uani 1 1 d . . . . .
O1 O 0.6974(4) 0.3836(4) 0.8056(4) 0.0340(13) Uani 1 1 d . U . . .
O2 O 0.8042(4) 0.2600(5) 0.8228(4) 0.0379(13) Uani 1 1 d . U . . .
O3 O 0.6533(5) 0.5663(5) 0.7236(4) 0.0412(12) Uani 1 1 d . U . . .
O4 O 0.5432(4) 0.4587(4) 0.8480(4) 0.0372(12) Uani 1 1 d . U . . .
O5 O 0.5684(4) 0.3019(4) 0.8181(4) 0.0341(12) Uani 1 1 d . U . . .
O6 O 0.8507(5) 0.0828(5) 0.9004(5) 0.0467(13) Uani 1 1 d . U . . .
O7 O 0.6935(4) 0.1558(5) 0.8290(4) 0.0390(12) Uani 1 1 d . U . . .
O8 O 0.9743(5) 0.1883(5) 0.7853(5) 0.0491(13) Uani 1 1 d . U . . .
O9 O 0.8682(5) 0.2903(5) 0.6829(4) 0.0447(13) Uani 1 1 d . U . . .
O10 O 0.7294(5) 0.4383(5) 0.6584(4) 0.0424(12) Uani 1 1 d . U . . .
N1 N 0.9769(7) 0.3516(9) 0.7799(7) 0.071(4) Uani 1 1 d . . . . .
H1A H 0.9931 0.3013 0.7792 0.086 Uiso 1 1 calc R U . . .
H1B H 1.0122 0.3879 0.7461 0.086 Uiso 1 1 calc R U . . .
N2 N 0.8403(8) 0.4057(10) 0.8612(8) 0.086(5) Uani 1 1 d . . . . .
H2A H 0.8031 0.4441 0.8685 0.104 Uiso 1 1 calc R U . . .
H2B H 0.8278 0.3579 0.8985 0.104 Uiso 1 1 calc R U . . .
C1 C 0.6058(6) 0.1149(7) 0.7657(6) 0.0359(15) Uani 1 1 d . U . . .
C2 C 0.8315(7) 0.2934(7) 0.5714(7) 0.0433(16) Uani 1 1 d . U . . .
C3 C 0.7131(7) 0.3967(7) 0.5602(6) 0.0390(16) Uani 1 1 d . U . . .
C4 C 0.4961(6) 0.2216(6) 0.7768(6) 0.0336(15) Uani 1 1 d . U . . .
C5 C 0.4206(6) 0.1909(7) 0.7778(6) 0.0373(16) Uani 1 1 d . U . . .
H5 H 0.4197 0.1600 0.7486 0.045 Uiso 1 1 calc R U . . .
C6 C 0.5736(7) 0.2037(7) 0.7304(6) 0.0386(16) Uani 1 1 d . U . . .
H6A H 0.6153 0.2422 0.7241 0.046 Uiso 1 1 calc R U . . .
H6B H 0.5627 0.2118 0.6821 0.046 Uiso 1 1 calc R U . . .
C7 C 0.4967(6) 0.2676(6) 0.8213(6) 0.0336(14) Uani 1 1 d . U . . .
C8 C 0.4636(7) 0.4827(6) 0.8483(6) 0.0350(15) Uani 1 1 d . U . . .
C9 C 0.8913(7) 0.2878(7) 0.6140(7) 0.0421(16) Uani 1 1 d . U . . .
C10 C 0.3187(7) 0.4527(7) 0.8800(6) 0.0396(16) Uani 1 1 d . U . . .
H10 H 0.2776 0.4138 0.9002 0.047 Uiso 1 1 calc R U . . .
C11 C 0.3996(7) 0.4246(7) 0.8797(6) 0.0360(15) Uani 1 1 d . U . . .
C12 C 0.5061(7) 0.6349(7) 0.7871(6) 0.0385(17) Uani 1 1 d . U . . .
H12A H 0.4826 0.6835 0.7979 0.046 Uiso 1 1 calc R U . . .
H12B H 0.5535 0.6151 0.8113 0.046 Uiso 1 1 calc R U . . .
C13 C 0.7163(7) 0.4595(7) 0.5881(6) 0.0394(16) Uani 1 1 d . U . . .
C14 C 0.7996(7) -0.0487(7) 0.9180(7) 0.0448(17) Uani 1 1 d . U . . .
C15 C 0.6561(7) 0.0943(7) 0.8200(7) 0.0385(15) Uani 1 1 d . U . . .
C16 C 0.6642(7) 0.4993(7) 0.4523(5) 0.0476(19) Uani 1 1 d D U . . .
C17 C 0.6867(8) 0.4182(8) 0.4938(6) 0.0457(17) Uani 1 1 d . U . . .
H17 H 0.6839 0.3764 0.4759 0.055 Uiso 1 1 calc R U . . .
C18 C 0.7017(7) 0.5433(7) 0.5449(6) 0.0411(16) Uani 1 1 d . U . . .
C19 C 0.7413(7) 0.3082(7) 0.5983(6) 0.0400(17) Uani 1 1 d . U . . .
H19A H 0.7088 0.2709 0.5894 0.048 Uiso 1 1 calc R U . . .
H19B H 0.7320 0.2956 0.6510 0.048 Uiso 1 1 calc R U . . .
C20 C 0.3508(7) 0.2490(7) 0.8648(6) 0.0381(16) Uani 1 1 d . U . . .
H20 H 0.3027 0.2574 0.8953 0.046 Uiso 1 1 calc R U . . .
C21 C 1.0297(7) 0.1432(8) 0.7533(7) 0.0471(16) Uani 1 1 d . U . . .
C22 C 0.6704(7) 0.0119(7) 0.8611(7) 0.0427(16) Uani 1 1 d . U . . .
C23 C 0.8644(7) 0.0018(8) 0.9055(7) 0.0481(17) Uani 1 1 d . U . . .
C24 C 0.9754(8) 0.2747(8) 0.5869(7) 0.0487(17) Uani 1 1 d . U . . .
C25 C 0.6768(8) 0.5604(8) 0.4786(7) 0.0478(18) Uani 1 1 d . U . . .
H25 H 0.6679 0.6158 0.4497 0.057 Uiso 1 1 calc R U . . .
C26 C 0.3586(7) 0.5916(7) 0.8225(6) 0.0418(17) Uani 1 1 d . U . . .
H26 H 0.3452 0.6481 0.8036 0.050 Uiso 1 1 calc R U . . .
C27 C 0.4210(7) 0.3330(6) 0.9151(6) 0.0363(16) Uani 1 1 d . U . . .
H27A H 0.3813 0.3096 0.9601 0.044 Uiso 1 1 calc R U . . .
H27B H 0.4749 0.3275 0.9287 0.044 Uiso 1 1 calc R U . . .
C28 C 0.8148(8) -0.1290(8) 0.9204(7) 0.0496(18) Uani 1 1 d . U . . .
H28 H 0.7700 -0.1616 0.9291 0.059 Uiso 1 1 calc R U . . .
C29 C 0.6427(7) -0.0498(8) 0.8429(8) 0.0500(18) Uani 1 1 d . U . . .
H29 H 0.6536 -0.1052 0.8706 0.060 Uiso 1 1 calc R U . . .
C30 C 0.3464(5) 0.2052(6) 0.8213(6) 0.0401(18) Uani 1 1 d D U . . .
C31 C 0.4415(7) 0.5667(7) 0.8198(6) 0.0376(15) Uani 1 1 d . U . . .
C32 C 0.6104(7) 0.6246(7) 0.6765(6) 0.0402(15) Uani 1 1 d . U . . .
C33 C 1.0197(7) 0.0248(8) 0.8782(8) 0.0519(19) Uani 1 1 d . U . . .
H33A H 1.0030 0.0694 0.8968 0.062 Uiso 1 1 calc R U . . .
H33B H 1.0624 -0.0088 0.9040 0.062 Uiso 1 1 calc R U . . .
C34 C 1.0547(7) 0.0618(8) 0.7970(8) 0.0527(18) Uani 1 1 d . U . . .
C35 C 0.9463(7) -0.0284(8) 0.8943(7) 0.0491(17) Uani 1 1 d . U . . .
C36 C 0.4223(6) 0.2813(6) 0.8659(6) 0.0352(15) Uani 1 1 d . U . . .
C37 C 0.7138(7) 0.6142(7) 0.5683(7) 0.0424(17) Uani 1 1 d . U . . .
H37A H 0.7494 0.5941 0.6048 0.051 Uiso 1 1 calc R U . . .
H37B H 0.7425 0.6576 0.5258 0.051 Uiso 1 1 calc R U . . .
C38 C 1.1102(8) 0.0172(9) 0.7622(8) 0.0568(19) Uani 1 1 d . U . . .
H38 H 1.1258 -0.0364 0.7904 0.068 Uiso 1 1 calc R U . . .
C39 C 0.2953(5) 0.5363(7) 0.8518(6) 0.0438(19) Uani 1 1 d D U . . .
C40 C 0.9959(9) 0.2675(8) 0.5181(7) 0.0547(18) Uani 1 1 d . U . . .
H40 H 1.0512 0.2587 0.5004 0.066 Uiso 1 1 calc R U . . .
C41 C 0.5349(7) 0.6603(7) 0.7050(6) 0.0401(16) Uani 1 1 d . U . . .
C42 C 0.5808(7) 0.0513(7) 0.7499(7) 0.0455(17) Uani 1 1 d . U . . .
H42 H 0.5495 0.0652 0.7130 0.055 Uiso 1 1 calc R U . . .
C43 C 0.6362(7) 0.6522(7) 0.5998(7) 0.0422(16) Uani 1 1 d . U . . .
C44 C 0.8570(8) 0.2862(8) 0.5032(7) 0.0525(18) Uani 1 1 d . U . . .
H44 H 0.8172 0.2908 0.4749 0.063 Uiso 1 1 calc R U . . .
C45 C 0.2667(6) 0.1688(6) 0.8189(6) 0.051(2) Uani 1 1 d D U . . .
C46 C 0.5887(8) 0.7120(7) 0.5542(7) 0.0464(17) Uani 1 1 d . U . . .
H46 H 0.6073 0.7302 0.5035 0.056 Uiso 1 1 calc R U . . .
C47 C 1.0634(8) 0.1771(8) 0.6792(7) 0.0499(17) Uani 1 1 d . U . . .
C48 C 0.9595(8) -0.1112(8) 0.8982(8) 0.0547(19) Uani 1 1 d . U . . .
H48 H 1.0134 -0.1323 0.8924 0.066 Uiso 1 1 calc R U . . .
C49 C 0.7116(7) -0.0161(8) 0.9290(7) 0.0487(18) Uani 1 1 d . U . . .
H49A H 0.7105 0.0307 0.9447 0.058 Uiso 1 1 calc R U . . .
H49B H 0.6790 -0.0592 0.9686 0.058 Uiso 1 1 calc R U . . .
C50 C 0.4926(8) 0.7201(7) 0.6550(7) 0.0446(17) Uani 1 1 d . U . . .
H50 H 0.4451 0.7444 0.6738 0.054 Uiso 1 1 calc R U . . .
C51 C 0.8938(7) -0.1639(6) 0.9105(7) 0.054(2) Uani 1 1 d D U . . .
C52 C 0.9392(8) 0.2725(8) 0.4747(6) 0.059(2) Uani 1 1 d D U . . .
C53 C 0.4647(7) 0.8121(7) 0.5281(6) 0.056(2) Uani 1 1 d D U . . .
C54 C 0.5153(7) 0.7459(6) 0.5804(6) 0.0462(19) Uani 1 1 d D U . . .
C55 C 1.1203(8) 0.1288(9) 0.6464(8) 0.0556(18) Uani 1 1 d . U . . .
H55 H 1.1425 0.1513 0.5964 0.067 Uiso 1 1 calc R U . . .
C56 C 0.5998(7) -0.0327(6) 0.7860(7) 0.053(2) Uani 1 1 d D U . . .
C57 C 1.0431(8) 0.2653(8) 0.6313(7) 0.0504(19) Uani 1 1 d . U . . .
H57A H 1.0929 0.2889 0.5973 0.060 Uiso 1 1 calc R U . . .
H57B H 1.0265 0.2977 0.6626 0.060 Uiso 1 1 calc R U . . .
C58 C 0.6363(7) 0.5236(7) 0.3785(6) 0.059(2) Uani 1 1 d D U . . .
C59 C 1.1436(7) 0.0474(8) 0.6885(7) 0.062(2) Uani 1 1 d D U . . .
C60 C 0.9128(6) -0.2520(7) 0.9113(6) 0.060(3) Uani 1 1 d D U . . .
C61 C 0.2551(8) 0.1909(9) 0.7417(6) 0.080(4) Uani 1 1 d D U . . .
H61A H 0.2505 0.2503 0.7185 0.120 Uiso 1 1 calc R U . . .
H61B H 0.2056 0.1668 0.7416 0.120 Uiso 1 1 calc R U . . .
H61C H 0.3015 0.1700 0.7151 0.120 Uiso 1 1 calc R U . . .
C62 C 0.2049(8) 0.5631(7) 0.8601(6) 0.058(3) Uani 1 1 d D U . . .
C63 C 0.1931(6) 0.1988(9) 0.8599(8) 0.090(4) Uani 1 1 d D U . . .
H63A H 0.1992 0.1832 0.9104 0.135 Uiso 1 1 calc R U . . .
H63B H 0.1447 0.1745 0.8580 0.135 Uiso 1 1 calc R U . . .
H63C H 0.1879 0.2583 0.8380 0.135 Uiso 1 1 calc R U . . .
C64 C 0.5715(9) 0.5916(8) 0.3687(8) 0.099(5) Uani 1 1 d D U . . .
H64A H 0.5195 0.5690 0.3973 0.148 Uiso 1 1 calc R U . . .
H64B H 0.5670 0.6167 0.3176 0.148 Uiso 1 1 calc R U . . .
H64C H 0.5862 0.6328 0.3850 0.148 Uiso 1 1 calc R U . . .
C65 C 0.9599(8) -0.3017(8) 0.9708(7) 0.089(5) Uani 1 1 d D U . . .
H65A H 1.0133 -0.2787 0.9602 0.133 Uiso 1 1 calc R U . . .
H65B H 0.9664 -0.3583 0.9732 0.133 Uiso 1 1 calc R U . . .
H65C H 0.9305 -0.3001 1.0172 0.133 Uiso 1 1 calc R U . . .
C66 C 0.2716(8) 0.0755(6) 0.8538(8) 0.087(4) Uani 1 1 d D U . . .
H66A H 0.3200 0.0546 0.8294 0.130 Uiso 1 1 calc R U . . .
H66B H 0.2235 0.0529 0.8492 0.130 Uiso 1 1 calc R U . . .
H66C H 0.2743 0.0595 0.9050 0.130 Uiso 1 1 calc R U . . .
C67 C 0.8348(7) -0.2972(8) 0.9253(9) 0.090(5) Uani 1 1 d D U . . .
H67A H 0.8000 -0.2951 0.9696 0.135 Uiso 1 1 calc R U . . .
H67B H 0.8483 -0.3541 0.9305 0.135 Uiso 1 1 calc R U . . .
H67C H 0.8063 -0.2710 0.8845 0.135 Uiso 1 1 calc R U . . .
C68 C 1.2068(8) -0.0024(8) 0.6513(7) 0.073(3) Uani 1 1 d D U . . .
C69 C 0.5732(7) -0.0987(7) 0.7627(7) 0.068(3) Uani 1 1 d D U . . .
C70 C 0.1532(7) 0.5089(9) 0.8443(9) 0.092(5) Uani 1 1 d D U . . .
H70A H 0.1657 0.5178 0.7927 0.138 Uiso 1 1 calc R U . . .
H70B H 0.0959 0.5223 0.8577 0.138 Uiso 1 1 calc R U . . .
H70C H 0.1647 0.4517 0.8724 0.138 Uiso 1 1 calc R U . . .
C71 C 0.9649(8) 0.2685(8) 0.3973(7) 0.072(3) Uani 1 1 d D U . . .
C72 C 0.6045(11) 0.4525(8) 0.3690(8) 0.102(5) Uani 1 1 d D U . . .
H72A H 0.5562 0.4326 0.4057 0.152 Uiso 1 1 calc R U . . .
H72B H 0.6460 0.4087 0.3744 0.152 Uiso 1 1 calc R U . . .
H72C H 0.5906 0.4702 0.3208 0.152 Uiso 1 1 calc R U . . .
C73 C 0.9618(9) -0.2520(9) 0.8396(7) 0.093(5) Uani 1 1 d D U . . .
H73A H 0.9320 -0.2207 0.8007 0.140 Uiso 1 1 calc R U . . .
H73B H 0.9710 -0.3082 0.8413 0.140 Uiso 1 1 calc R U . . .
H73C H 1.0138 -0.2272 0.8307 0.140 Uiso 1 1 calc R U . . .
C74 C 0.9168(12) 0.4280(13) 0.8632(12) 0.097(4) Uani 1 1 d . U . . .
H74A H 0.9181 0.4310 0.9107 0.116 Uiso 1 1 calc R U . . .
H74B H 0.9315 0.4814 0.8249 0.116 Uiso 1 1 calc R U . . .
C76 C 0.1712(9) 0.5619(10) 0.9363(6) 0.106(5) Uani 1 1 d D U . . .
H76A H 0.1720 0.5058 0.9709 0.159 Uiso 1 1 calc R U . . .
H76B H 0.1154 0.5840 0.9385 0.159 Uiso 1 1 calc R U . . .
H76C H 0.2044 0.5953 0.9483 0.159 Uiso 1 1 calc R U . . .
C77 C 0.9796(11) 0.3526(12) 0.8492(10) 0.083(3) Uani 1 1 d . U . . .
H77A H 1.0355 0.3617 0.8516 0.100 Uiso 1 1 calc R U . . .
H77B H 0.9628 0.2995 0.8870 0.100 Uiso 1 1 calc R U . . .
C78 C 0.6055(11) -0.1834(6) 0.8048(9) 0.110(5) Uani 1 1 d D U . . .
H78A H 0.6645 -0.1831 0.7982 0.165 Uiso 1 1 calc R U . . .
H78B H 0.5903 -0.2231 0.7869 0.165 Uiso 1 1 calc R U . . .
H78C H 0.5823 -0.1985 0.8562 0.165 Uiso 1 1 calc R U . . .
C80 C 0.1925(9) 0.6506(7) 0.8076(8) 0.111(6) Uani 1 1 d D U . . .
H80A H 0.2220 0.6880 0.8183 0.166 Uiso 1 1 calc R U . . .
H80B H 0.1347 0.6659 0.8132 0.166 Uiso 1 1 calc R U . . .
H80C H 0.2128 0.6537 0.7579 0.166 Uiso 1 1 calc R U . . .
C81 C 0.4834(11) 0.8085(10) 0.4532(6) 0.112(5) Uani 1 1 d D U . . .
H81A H 0.5421 0.8035 0.4384 0.168 Uiso 1 1 calc R U . . .
H81B H 0.4626 0.8585 0.4191 0.168 Uiso 1 1 calc R U . . .
H81C H 0.4578 0.7613 0.4535 0.168 Uiso 1 1 calc R U . . .
C82 C 0.3737(6) 0.7979(10) 0.5564(9) 0.115(6) Uani 1 1 d D U . . .
H82A H 0.3662 0.7445 0.5954 0.172 Uiso 1 1 calc R U . . .
H82B H 0.3476 0.7997 0.5170 0.172 Uiso 1 1 calc R U . . .
H82C H 0.3495 0.8405 0.5748 0.172 Uiso 1 1 calc R U . . .
C83 C 0.4804(11) 0.8966(6) 0.5232(9) 0.107(5) Uani 1 1 d D U . . .
H83A H 0.4878 0.8945 0.5705 0.160 Uiso 1 1 calc R U . . .
H83B H 0.4343 0.9332 0.5084 0.160 Uiso 1 1 calc R U . . .
H83C H 0.5294 0.9168 0.4875 0.160 Uiso 1 1 calc R U . . .
C85 C 0.7081(9) 0.5566(11) 0.3160(6) 0.118(6) Uani 1 1 d D U . . .
H85A H 0.7057 0.5371 0.2773 0.177 Uiso 1 1 calc R U . . .
H85B H 0.7590 0.5374 0.3338 0.177 Uiso 1 1 calc R U . . .
H85C H 0.7052 0.6163 0.2973 0.177 Uiso 1 1 calc R U . . .
C86 C 0.9689(12) 0.3559(8) 0.3399(7) 0.124(6) Uani 1 1 d D U . . .
H86A H 0.9140 0.3786 0.3356 0.186 Uiso 1 1 calc R U . . .
H86B H 0.9972 0.3543 0.2932 0.186 Uiso 1 1 calc R U . . .
H86C H 0.9981 0.3901 0.3546 0.186 Uiso 1 1 calc R U . . .
C87 C 0.9036(10) 0.2247(11) 0.3813(9) 0.118(5) Uani 1 1 d D U . . .
H87A H 0.9037 0.1671 0.4129 0.177 Uiso 1 1 calc R U . . .
H87B H 0.9177 0.2289 0.3307 0.177 Uiso 1 1 calc R U . . .
H87C H 0.8498 0.2495 0.3897 0.177 Uiso 1 1 calc R U . . .
C88 C 0.4823(7) -0.1014(10) 0.7732(10) 0.115(5) Uani 1 1 d D U . . .
H88A H 0.4602 -0.1280 0.8246 0.173 Uiso 1 1 calc R U . . .
H88B H 0.4683 -0.1322 0.7462 0.173 Uiso 1 1 calc R U . . .
H88C H 0.4594 -0.0458 0.7555 0.173 Uiso 1 1 calc R U . . .
C89 C 0.6071(11) -0.0820(10) 0.6823(7) 0.119(5) Uani 1 1 d D U . . .
H89A H 0.5788 -0.0342 0.6526 0.179 Uiso 1 1 calc R U . . .
H89B H 0.5990 -0.1294 0.6710 0.179 Uiso 1 1 calc R U . . .
H89C H 0.6649 -0.0719 0.6722 0.179 Uiso 1 1 calc R U . . .
C90 C 1.0474(8) 0.2285(12) 0.3873(9) 0.128(6) Uani 1 1 d D U . . .
H90A H 1.0468 0.1722 0.4219 0.191 Uiso 1 1 calc R U . . .
H90B H 1.0873 0.2587 0.3955 0.191 Uiso 1 1 calc R U . . .
H90C H 1.0618 0.2286 0.3380 0.191 Uiso 1 1 calc R U . . .
C91 C 1.2063(11) -0.0929(7) 0.6984(10) 0.137(7) Uani 1 1 d D U . . .
H91A H 1.2161 -0.0999 0.7463 0.206 Uiso 1 1 calc R U . . .
H91B H 1.2489 -0.1222 0.6759 0.206 Uiso 1 1 calc R U . . .
H91C H 1.1537 -0.1147 0.7033 0.206 Uiso 1 1 calc R U . . .
C92 C 1.2917(7) 0.0269(11) 0.6391(11) 0.130(6) Uani 1 1 d D U . . .
H92A H 1.3048 0.0219 0.6855 0.196 Uiso 1 1 calc R U . . .
H92B H 1.3304 -0.0063 0.6176 0.196 Uiso 1 1 calc R U . . .
H92C H 1.2945 0.0841 0.6065 0.196 Uiso 1 1 calc R U . . .
C93 C 1.1880(12) 0.0060(12) 0.5791(8) 0.138(7) Uani 1 1 d D U . . .
H93A H 1.2041 -0.0446 0.5701 0.207 Uiso 1 1 calc R U . . .
H93B H 1.2178 0.0513 0.5407 0.207 Uiso 1 1 calc R U . . .
H93C H 1.1298 0.0167 0.5796 0.207 Uiso 1 1 calc R U . . .
O11 O 0.7575(6) 0.1476(6) 0.9919(6) 0.075(2) Uani 1 1 d D U . . .
O13 O 0.6702(8) 0.3331(7) 0.9764(6) 0.089(3) Uani 1 1 d D U . . .
O14 O 0.8116(7) 0.5522(6) 0.7410(6) 0.084(2) Uani 1 1 d D U . . .
C79 C 0.8012(14) 0.1670(14) 1.0341(13) 0.117(6) Uani 1 1 d D U . . .
H79A H 0.8531 0.1892 1.0049 0.175 Uiso 1 1 calc R U . . .
H79B H 0.8109 0.1178 1.0751 0.175 Uiso 1 1 calc R U . . .
H79C H 0.7704 0.2077 1.0519 0.175 Uiso 1 1 calc R U . . .
C84 C 0.6124(16) 0.3075(17) 1.0409(12) 0.145(8) Uani 1 1 d D U . . .
H84A H 0.5740 0.2723 1.0371 0.218 Uiso 1 1 calc R U . . .
H84B H 0.5833 0.3552 1.0487 0.218 Uiso 1 1 calc R U . . .
H84C H 0.6398 0.2771 1.0817 0.218 Uiso 1 1 calc R U . . .
C94 C 0.8017(18) 0.6073(15) 0.7782(15) 0.142(6) Uani 1 1 d D U . . .
H94A H 0.8234 0.6600 0.7452 0.214 Uiso 1 1 calc R U . . .
H94B H 0.8307 0.5854 0.8189 0.214 Uiso 1 1 calc R U . . .
H94C H 0.7441 0.6143 0.7963 0.214 Uiso 1 1 calc R 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
Bi1 Bi2 3.6728(9) . ?
Bi1 Bi3 3.6264(10) . ?
Bi1 Bi4 3.6937(9) . ?
Bi1 O1 2.240(7) . ?
Bi1 O2 2.238(7) . ?
Bi1 O5 2.255(6) . ?
Bi1 O7 2.243(7) . ?
Bi1 O11 2.796(9) . ?
Bi1 O13 2.743(10) . ?
Bi2 Bi3 3.6851(10) . ?
Bi2 O1 2.092(7) . ?
Bi2 O3 2.196(7) . ?
Bi2 O4 2.211(7) . ?
Bi2 O5 2.432(7) . ?
Bi2 O10 2.395(8) . ?
Bi3 Bi4 3.6894(11) . ?
Bi3 O1 2.231(7) . ?
Bi3 O2 2.212(8) . ?
Bi3 O9 2.421(7) . ?
Bi3 O10 2.449(7) . ?
Bi3 N1 2.672(12) . ?
Bi3 N2 2.507(12) . ?
Bi3 O14 2.799(10) . ?
Bi4 O2 2.117(7) . ?
Bi4 O6 2.225(8) . ?
Bi4 O7 2.547(7) . ?
Bi4 O8 2.181(8) . ?
Bi4 O9 2.356(8) . ?
O3 C32 1.348(13) . ?
O4 C8 1.339(13) . ?
O5 C7 1.365(12) . ?
O6 C23 1.369(14) . ?
O7 C15 1.374(12) . ?
O8 C21 1.356(14) . ?
O9 C9 1.360(13) . ?
O10 C13 1.364(13) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C77 1.39(2) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 C74 1.38(2) . ?
C1 C6 1.523(15) . ?
C1 C15 1.415(14) . ?
C1 C42 1.379(14) . ?
C2 C9 1.403(15) . ?
C2 C19 1.509(16) . ?
C2 C44 1.384(17) . ?
C3 C13 1.406(15) . ?
C3 C17 1.382(15) . ?
C3 C19 1.507(15) . ?
C4 C5 1.405(14) . ?
C4 C6 1.496(16) . ?
C4 C7 1.399(14) . ?
C5 H5 0.9300 . ?
C5 C30 1.407(15) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C36 1.418(15) . ?
C8 C11 1.419(15) . ?
C8 C31 1.391(15) . ?
C9 C24 1.415(17) . ?
C10 H10 0.9300 . ?
C10 C11 1.377(15) . ?
C10 C39 1.388(15) . ?
C11 C27 1.513(15) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C31 1.540(15) . ?
C12 C41 1.507(16) . ?
C13 C18 1.409(16) . ?
C14 C23 1.383(17) . ?
C14 C28 1.374(17) . ?
C14 C49 1.510(16) . ?
C15 C22 1.378(16) . ?
C16 C17 1.394(15) . ?
C16 C25 1.397(15) . ?
C16 C58 1.523(13) . ?
C17 H17 0.9300 . ?
C18 C25 1.379(16) . ?
C18 C37 1.515(14) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20 0.9300 . ?
C20 C30 1.366(14) . ?
C20 C36 1.372(14) . ?
C21 C34 1.423(18) . ?
C21 C47 1.384(19) . ?
C22 C29 1.398(16) . ?
C22 C49 1.530(16) . ?
C23 C35 1.406(16) . ?
C24 C40 1.389(17) . ?
C24 C57 1.525(16) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C26 C31 1.392(16) . ?
C26 C39 1.380(16) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C36 1.553(14) . ?
C28 H28 0.9300 . ?
C28 C51 1.390(15) . ?
C29 H29 0.9300 . ?
C29 C56 1.382(16) . ?
C30 C45 1.541(12) . ?
C32 C41 1.442(16) . ?
C32 C43 1.402(16) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.507(19) . ?
C33 C35 1.514(17) . ?
C34 C38 1.383(18) . ?
C35 C48 1.405(18) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C43 1.511(16) . ?
C38 H38 0.9300 . ?
C38 C59 1.371(19) . ?
C39 C62 1.515(14) . ?
C40 H40 0.9300 . ?
C40 C52 1.378(17) . ?
C41 C50 1.383(16) . ?
C42 H42 0.9300 . ?
C42 C56 1.396(16) . ?
C43 C46 1.389(16) . ?
C44 H44 0.9300 . ?
C44 C52 1.397(17) . ?
C45 C61 1.485(11) . ?
C45 C63 1.483(11) . ?
C45 C66 1.504(11) . ?
C46 H46 0.9300 . ?
C46 C54 1.383(16) . ?
C47 C55 1.416(18) . ?
C47 C57 1.513(18) . ?
C48 H48 0.9300 . ?
C48 C51 1.420(17) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50 0.9300 . ?
C50 C54 1.361(16) . ?
C51 C60 1.523(14) . ?
C52 C71 1.537(15) . ?
C53 C54 1.537(14) . ?
C53 C81 1.481(11) . ?
C53 C82 1.508(12) . ?
C53 C83 1.481(11) . ?
C55 H55 0.9300 . ?
C55 C59 1.406(18) . ?
C56 C69 1.522(14) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C64 1.492(11) . ?
C58 C72 1.481(11) . ?
C58 C85 1.514(12) . ?
C59 C68 1.536(15) . ?
C60 C65 1.491(11) . ?
C60 C67 1.506(12) . ?
C60 C73 1.489(11) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 C70 1.490(12) . ?
C62 C76 1.497(11) . ?
C62 C80 1.507(11) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 C91 1.496(12) . ?
C68 C92 1.488(12) . ?
C68 C93 1.485(12) . ?
C69 C78 1.497(12) . ?
C69 C88 1.482(12) . ?
C69 C89 1.508(12) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 C86 1.516(12) . ?
C71 C87 1.480(12) . ?
C71 C90 1.476(12) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C74 C77 1.66(3) . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H89C 0.9600 . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
O11 C79 1.363(17) . ?
O13 C84 1.385(18) . ?
O14 C94 1.392(17) . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?

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
Bi2 Bi1 Bi4 106.64(2) . . ?
Bi3 Bi1 Bi2 60.64(2) . . ?
Bi3 Bi1 Bi4 60.52(2) . . ?
O1 Bi1 Bi2 30.84(17) . . ?
O1 Bi1 Bi3 35.72(18) . . ?
O1 Bi1 Bi4 94.33(18) . . ?
O1 Bi1 O5 71.0(2) . . ?
O1 Bi1 O7 116.4(3) . . ?
O1 Bi1 O11 129.2(3) . . ?
O1 Bi1 O13 76.8(3) . . ?
O2 Bi1 Bi2 93.91(19) . . ?
O2 Bi1 Bi3 35.19(19) . . ?
O2 Bi1 Bi4 31.00(18) . . ?
O2 Bi1 O1 70.9(3) . . ?
O2 Bi1 O5 121.0(3) . . ?
O2 Bi1 O7 73.0(3) . . ?
O2 Bi1 O11 77.1(3) . . ?
O2 Bi1 O13 103.5(3) . . ?
O5 Bi1 Bi2 40.16(18) . . ?
O5 Bi1 Bi3 95.83(19) . . ?
O5 Bi1 Bi4 113.64(18) . . ?
O5 Bi1 O11 158.7(3) . . ?
O5 Bi1 O13 109.5(3) . . ?
O7 Bi1 Bi2 106.45(19) . . ?
O7 Bi1 Bi3 94.1(2) . . ?
O7 Bi1 Bi4 42.64(18) . . ?
O7 Bi1 O5 86.1(2) . . ?
O7 Bi1 O11 89.3(3) . . ?
O7 Bi1 O13 162.8(3) . . ?
O11 Bi1 Bi2 158.9(2) . . ?
O11 Bi1 Bi3 105.3(2) . . ?
O11 Bi1 Bi4 75.4(2) . . ?
O13 Bi1 Bi2 90.5(3) . . ?
O13 Bi1 Bi3 91.7(3) . . ?
O13 Bi1 Bi4 130.1(3) . . ?
O13 Bi1 O11 73.6(3) . . ?
Bi1 Bi2 Bi3 59.058(16) . . ?
O1 Bi2 Bi1 33.3(2) . . ?
O1 Bi2 Bi3 32.7(2) . . ?
O1 Bi2 O3 91.0(3) . . ?
O1 Bi2 O4 83.1(3) . . ?
O1 Bi2 O5 70.0(2) . . ?
O1 Bi2 O10 72.7(3) . . ?
O3 Bi2 Bi1 122.14(19) . . ?
O3 Bi2 Bi3 79.9(2) . . ?
O3 Bi2 O4 81.9(3) . . ?
O3 Bi2 O5 154.5(2) . . ?
O3 Bi2 O10 82.0(3) . . ?
O4 Bi2 Bi1 78.28(19) . . ?
O4 Bi2 Bi3 111.67(18) . . ?
O4 Bi2 O5 79.3(3) . . ?
O4 Bi2 O10 150.6(2) . . ?
O5 Bi2 Bi1 36.72(15) . . ?
O5 Bi2 Bi3 91.28(16) . . ?
O10 Bi2 Bi1 89.84(18) . . ?
O10 Bi2 Bi3 41.03(17) . . ?
O10 Bi2 O5 106.9(3) . . ?
Bi1 Bi3 Bi2 60.302(18) . . ?
Bi1 Bi3 Bi4 60.641(17) . . ?
Bi2 Bi3 Bi4 106.472(18) . . ?
O1 Bi3 Bi1 35.89(18) . . ?
O1 Bi3 Bi2 30.42(18) . . ?
O1 Bi3 Bi4 94.61(18) . . ?
O1 Bi3 O9 117.0(3) . . ?
O1 Bi3 O10 69.4(3) . . ?
O1 Bi3 N1 136.1(3) . . ?
O1 Bi3 N2 76.0(3) . . ?
O1 Bi3 O14 82.4(3) . . ?
O2 Bi3 Bi1 35.66(18) . . ?
O2 Bi3 Bi2 94.02(18) . . ?
O2 Bi3 Bi4 30.78(18) . . ?
O2 Bi3 O1 71.5(3) . . ?
O2 Bi3 O9 69.2(3) . . ?
O2 Bi3 O10 112.6(3) . . ?
O2 Bi3 N1 82.1(4) . . ?
O2 Bi3 N2 80.3(4) . . ?
O2 Bi3 O14 140.3(3) . . ?
O9 Bi3 Bi1 92.4(2) . . ?
O9 Bi3 Bi2 109.14(18) . . ?
O9 Bi3 Bi4 38.8(2) . . ?
O9 Bi3 O10 82.8(3) . . ?
O9 Bi3 N1 83.3(3) . . ?
O9 Bi3 N2 138.8(4) . . ?
O9 Bi3 O14 150.5(3) . . ?
O10 Bi3 Bi1 90.07(19) . . ?
O10 Bi3 Bi2 39.92(19) . . ?
O10 Bi3 Bi4 104.06(18) . . ?
O10 Bi3 N1 154.5(3) . . ?
O10 Bi3 N2 135.8(4) . . ?
O10 Bi3 O14 84.0(3) . . ?
N1 Bi3 Bi1 111.8(3) . . ?
N1 Bi3 Bi2 164.8(3) . . ?
N1 Bi3 Bi4 77.5(3) . . ?
N1 Bi3 O14 97.9(4) . . ?
N2 Bi3 Bi1 76.8(3) . . ?
N2 Bi3 Bi2 99.7(3) . . ?
N2 Bi3 Bi4 105.5(4) . . ?
N2 Bi3 N1 65.2(4) . . ?
N2 Bi3 O14 64.4(5) . . ?
O14 Bi3 Bi1 114.0(2) . . ?
O14 Bi3 Bi2 75.7(2) . . ?
O14 Bi3 Bi4 169.9(2) . . ?
Bi3 Bi4 Bi1 58.836(16) . . ?
O2 Bi4 Bi1 33.0(2) . . ?
O2 Bi4 Bi3 32.3(2) . . ?
O2 Bi4 O6 86.5(3) . . ?
O2 Bi4 O7 69.0(2) . . ?
O2 Bi4 O8 89.3(3) . . ?
O2 Bi4 O9 72.1(3) . . ?
O6 Bi4 Bi1 78.2(2) . . ?
O6 Bi4 Bi3 115.7(2) . . ?
O6 Bi4 O7 82.1(3) . . ?
O6 Bi4 O9 152.4(3) . . ?
O7 Bi4 Bi1 36.62(15) . . ?
O7 Bi4 Bi3 87.67(16) . . ?
O8 Bi4 Bi1 119.3(2) . . ?
O8 Bi4 Bi3 80.1(2) . . ?
O8 Bi4 O6 82.9(3) . . ?
O8 Bi4 O7 154.3(3) . . ?
O8 Bi4 O9 79.8(3) . . ?
O9 Bi4 Bi1 91.79(19) . . ?
O9 Bi4 Bi3 40.07(18) . . ?
O9 Bi4 O7 105.1(3) . . ?
Bi2 O1 Bi1 115.9(3) . . ?
Bi2 O1 Bi3 116.9(3) . . ?
Bi3 O1 Bi1 108.4(3) . . ?
Bi3 O2 Bi1 109.1(3) . . ?
Bi4 O2 Bi1 116.0(3) . . ?
Bi4 O2 Bi3 116.9(3) . . ?
C32 O3 Bi2 107.5(6) . . ?
C8 O4 Bi2 113.3(6) . . ?
Bi1 O5 Bi2 103.1(2) . . ?
C7 O5 Bi1 131.7(6) . . ?
C7 O5 Bi2 125.0(6) . . ?
C23 O6 Bi4 108.9(7) . . ?
Bi1 O7 Bi4 100.7(2) . . ?
C15 O7 Bi1 143.6(7) . . ?
C15 O7 Bi4 115.3(6) . . ?
C21 O8 Bi4 110.3(7) . . ?
Bi4 O9 Bi3 101.1(3) . . ?
C9 O9 Bi3 140.7(7) . . ?
C9 O9 Bi4 118.0(7) . . ?
Bi2 O10 Bi3 99.1(3) . . ?
C13 O10 Bi2 113.1(7) . . ?
C13 O10 Bi3 147.8(7) . . ?
Bi3 N1 H1A 109.0 . . ?
Bi3 N1 H1B 109.0 . . ?
H1A N1 H1B 107.8 . . ?
C77 N1 Bi3 113.1(10) . . ?
C77 N1 H1A 109.0 . . ?
C77 N1 H1B 109.0 . . ?
Bi3 N2 H2A 108.4 . . ?
Bi3 N2 H2B 108.4 . . ?
H2A N2 H2B 107.4 . . ?
C74 N2 Bi3 115.6(11) . . ?
C74 N2 H2A 108.4 . . ?
C74 N2 H2B 108.4 . . ?
C15 C1 C6 121.2(9) . . ?
C42 C1 C6 120.3(9) . . ?
C42 C1 C15 118.3(10) . . ?
C9 C2 C19 121.3(10) . . ?
C44 C2 C9 118.6(11) . . ?
C44 C2 C19 120.1(10) . . ?
C13 C3 C19 122.3(9) . . ?
C17 C3 C13 118.5(10) . . ?
C17 C3 C19 119.1(10) . . ?
C5 C4 C6 120.4(9) . . ?
C7 C4 C5 118.2(10) . . ?
C7 C4 C6 121.4(9) . . ?
C4 C5 H5 118.8 . . ?
C4 C5 C30 122.4(9) . . ?
C30 C5 H5 118.8 . . ?
C1 C6 H6A 109.4 . . ?
C1 C6 H6B 109.4 . . ?
C4 C6 C1 111.2(9) . . ?
C4 C6 H6A 109.4 . . ?
C4 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
O5 C7 C4 119.2(10) . . ?
O5 C7 C36 121.1(9) . . ?
C4 C7 C36 119.6(9) . . ?
O4 C8 C11 121.8(9) . . ?
O4 C8 C31 120.1(10) . . ?
C31 C8 C11 118.1(10) . . ?
O9 C9 C2 120.3(10) . . ?
O9 C9 C24 119.8(10) . . ?
C2 C9 C24 119.8(10) . . ?
C11 C10 H10 118.3 . . ?
C11 C10 C39 123.4(11) . . ?
C39 C10 H10 118.3 . . ?
C8 C11 C27 119.6(9) . . ?
C10 C11 C8 119.4(10) . . ?
C10 C11 C27 120.9(10) . . ?
H12A C12 H12B 107.6 . . ?
C31 C12 H12A 108.7 . . ?
C31 C12 H12B 108.7 . . ?
C41 C12 H12A 108.7 . . ?
C41 C12 H12B 108.7 . . ?
C41 C12 C31 114.0(9) . . ?
O10 C13 C3 119.6(10) . . ?
O10 C13 C18 120.4(9) . . ?
C3 C13 C18 119.9(10) . . ?
C23 C14 C49 120.3(11) . . ?
C28 C14 C23 120.2(11) . . ?
C28 C14 C49 119.5(11) . . ?
O7 C15 C1 120.1(10) . . ?
O7 C15 C22 120.3(9) . . ?
C22 C15 C1 119.4(9) . . ?
C17 C16 C25 115.7(9) . . ?
C17 C16 C58 123.7(9) . . ?
C25 C16 C58 120.3(9) . . ?
C3 C17 C16 123.4(10) . . ?
C3 C17 H17 118.3 . . ?
C16 C17 H17 118.3 . . ?
C13 C18 C37 122.3(10) . . ?
C25 C18 C13 118.2(10) . . ?
C25 C18 C37 119.6(10) . . ?
C2 C19 H19A 109.2 . . ?
C2 C19 H19B 109.2 . . ?
C3 C19 C2 111.9(10) . . ?
C3 C19 H19A 109.2 . . ?
C3 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C30 C20 H20 118.3 . . ?
C30 C20 C36 123.4(11) . . ?
C36 C20 H20 118.3 . . ?
O8 C21 C34 119.5(12) . . ?
O8 C21 C47 120.2(11) . . ?
C47 C21 C34 120.2(12) . . ?
C15 C22 C29 119.2(11) . . ?
C15 C22 C49 123.1(10) . . ?
C29 C22 C49 117.6(11) . . ?
O6 C23 C14 121.2(10) . . ?
O6 C23 C35 118.6(11) . . ?
C14 C23 C35 120.2(11) . . ?
C9 C24 C57 122.5(11) . . ?
C40 C24 C9 118.1(11) . . ?
C40 C24 C57 119.4(11) . . ?
C16 C25 H25 118.2 . . ?
C18 C25 C16 123.7(11) . . ?
C18 C25 H25 118.2 . . ?
C31 C26 H26 118.4 . . ?
C39 C26 H26 118.4 . . ?
C39 C26 C31 123.1(10) . . ?
C11 C27 H27A 108.6 . . ?
C11 C27 H27B 108.6 . . ?
C11 C27 C36 114.9(9) . . ?
H27A C27 H27B 107.5 . . ?
C36 C27 H27A 108.6 . . ?
C36 C27 H27B 108.6 . . ?
C14 C28 H28 118.4 . . ?
C14 C28 C51 123.3(11) . . ?
C51 C28 H28 118.4 . . ?
C22 C29 H29 118.4 . . ?
C56 C29 C22 123.3(11) . . ?
C56 C29 H29 118.4 . . ?
C5 C30 C45 118.7(8) . . ?
C20 C30 C5 117.0(8) . . ?
C20 C30 C45 124.3(9) . . ?
C8 C31 C12 122.2(10) . . ?
C8 C31 C26 119.9(11) . . ?
C26 C31 C12 117.9(10) . . ?
O3 C32 C41 119.5(10) . . ?
O3 C32 C43 122.5(10) . . ?
C43 C32 C41 118.0(10) . . ?
H33A C33 H33B 107.8 . . ?
C34 C33 H33A 109.1 . . ?
C34 C33 H33B 109.1 . . ?
C34 C33 C35 112.6(11) . . ?
C35 C33 H33A 109.1 . . ?
C35 C33 H33B 109.1 . . ?
C21 C34 C33 120.7(11) . . ?
C38 C34 C21 117.9(13) . . ?
C38 C34 C33 121.4(12) . . ?
C23 C35 C33 122.5(11) . . ?
C48 C35 C23 118.0(11) . . ?
C48 C35 C33 119.5(11) . . ?
C7 C36 C27 120.7(9) . . ?
C20 C36 C7 119.3(10) . . ?
C20 C36 C27 120.0(10) . . ?
C18 C37 H37A 108.3 . . ?
C18 C37 H37B 108.3 . . ?
H37A C37 H37B 107.4 . . ?
C43 C37 C18 115.9(10) . . ?
C43 C37 H37A 108.3 . . ?
C43 C37 H37B 108.3 . . ?
C34 C38 H38 118.0 . . ?
C59 C38 C34 123.9(13) . . ?
C59 C38 H38 118.0 . . ?
C10 C39 C62 120.4(9) . . ?
C26 C39 C10 116.1(9) . . ?
C26 C39 C62 123.4(9) . . ?
C24 C40 H40 118.0 . . ?
C52 C40 C24 123.9(12) . . ?
C52 C40 H40 118.0 . . ?
C32 C41 C12 120.1(10) . . ?
C50 C41 C12 122.0(11) . . ?
C50 C41 C32 117.9(11) . . ?
C1 C42 H42 118.1 . . ?
C1 C42 C56 123.9(10) . . ?
C56 C42 H42 118.1 . . ?
C32 C43 C37 119.2(10) . . ?
C46 C43 C32 119.6(11) . . ?
C46 C43 C37 121.2(11) . . ?
C2 C44 H44 118.3 . . ?
C2 C44 C52 123.4(12) . . ?
C52 C44 H44 118.3 . . ?
C61 C45 C30 111.1(7) . . ?
C61 C45 C66 107.9(8) . . ?
C63 C45 C30 111.5(7) . . ?
C63 C45 C61 108.8(7) . . ?
C63 C45 C66 107.8(8) . . ?
C66 C45 C30 109.7(7) . . ?
C43 C46 H46 118.4 . . ?
C54 C46 C43 123.3(11) . . ?
C54 C46 H46 118.4 . . ?
C21 C47 C55 119.5(12) . . ?
C21 C47 C57 122.4(11) . . ?
C55 C47 C57 118.1(12) . . ?
C35 C48 H48 118.7 . . ?
C35 C48 C51 122.7(11) . . ?
C51 C48 H48 118.7 . . ?
C14 C49 C22 115.2(11) . . ?
C14 C49 H49A 108.5 . . ?
C14 C49 H49B 108.5 . . ?
C22 C49 H49A 108.5 . . ?
C22 C49 H49B 108.5 . . ?
H49A C49 H49B 107.5 . . ?
C41 C50 H50 117.5 . . ?
C54 C50 C41 124.9(11) . . ?
C54 C50 H50 117.5 . . ?
C28 C51 C48 115.6(10) . . ?
C28 C51 C60 124.5(10) . . ?
C48 C51 C60 119.8(9) . . ?
C40 C52 C44 116.1(10) . . ?
C40 C52 C71 122.3(11) . . ?
C44 C52 C71 121.5(10) . . ?
C81 C53 C54 111.5(8) . . ?
C81 C53 C82 107.4(8) . . ?
C81 C53 C83 109.3(8) . . ?
C82 C53 C54 110.1(8) . . ?
C83 C53 C54 110.9(8) . . ?
C83 C53 C82 107.5(8) . . ?
C46 C54 C53 121.7(9) . . ?
C50 C54 C46 116.2(10) . . ?
C50 C54 C53 122.1(9) . . ?
C47 C55 H55 119.6 . . ?
C59 C55 C47 120.8(13) . . ?
C59 C55 H55 119.6 . . ?
C29 C56 C42 115.4(9) . . ?
C29 C56 C69 124.0(10) . . ?
C42 C56 C69 120.6(9) . . ?
C24 C57 H57A 108.4 . . ?
C24 C57 H57B 108.4 . . ?
C47 C57 C24 115.6(10) . . ?
C47 C57 H57A 108.4 . . ?
C47 C57 H57B 108.4 . . ?
H57A C57 H57B 107.4 . . ?
C64 C58 C16 111.6(8) . . ?
C64 C58 C85 106.5(8) . . ?
C72 C58 C16 112.5(8) . . ?
C72 C58 C64 108.7(8) . . ?
C72 C58 C85 107.2(8) . . ?
C85 C58 C16 110.0(8) . . ?
C38 C59 C55 117.7(11) . . ?
C38 C59 C68 123.0(11) . . ?
C55 C59 C68 119.3(11) . . ?
C65 C60 C51 111.2(8) . . ?
C65 C60 C67 107.1(8) . . ?
C67 C60 C51 111.3(8) . . ?
C73 C60 C51 111.5(8) . . ?
C73 C60 C65 108.3(8) . . ?
C73 C60 C67 107.3(8) . . ?
C45 C61 H61A 109.5 . . ?
C45 C61 H61B 109.5 . . ?
C45 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C70 C62 C39 112.3(8) . . ?
C70 C62 C76 107.9(8) . . ?
C70 C62 C80 107.0(8) . . ?
C76 C62 C39 111.5(8) . . ?
C76 C62 C80 107.0(8) . . ?
C80 C62 C39 110.9(8) . . ?
C45 C63 H63A 109.5 . . ?
C45 C63 H63B 109.5 . . ?
C45 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C58 C64 H64A 109.5 . . ?
C58 C64 H64B 109.5 . . ?
C58 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C60 C65 H65A 109.5 . . ?
C60 C65 H65B 109.5 . . ?
C60 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C45 C66 H66A 109.5 . . ?
C45 C66 H66B 109.5 . . ?
C45 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C60 C67 H67A 109.5 . . ?
C60 C67 H67B 109.5 . . ?
C60 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C91 C68 C59 110.8(9) . . ?
C92 C68 C59 110.8(9) . . ?
C92 C68 C91 107.8(9) . . ?
C93 C68 C59 111.1(8) . . ?
C93 C68 C91 107.8(9) . . ?
C93 C68 C92 108.5(9) . . ?
C78 C69 C56 111.5(8) . . ?
C78 C69 C89 106.5(8) . . ?
C88 C69 C56 112.2(9) . . ?
C88 C69 C78 108.2(8) . . ?
C88 C69 C89 107.4(8) . . ?
C89 C69 C56 110.7(8) . . ?
C62 C70 H70A 109.5 . . ?
C62 C70 H70B 109.5 . . ?
C62 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C86 C71 C52 109.6(8) . . ?
C87 C71 C52 111.3(9) . . ?
C87 C71 C86 106.8(9) . . ?
C90 C71 C52 112.0(9) . . ?
C90 C71 C86 107.1(9) . . ?
C90 C71 C87 109.8(9) . . ?
C58 C72 H72A 109.5 . . ?
C58 C72 H72B 109.5 . . ?
C58 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C60 C73 H73A 109.5 . . ?
C60 C73 H73B 109.5 . . ?
C60 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N2 C74 H74A 111.0 . . ?
N2 C74 H74B 111.0 . . ?
N2 C74 C77 103.7(16) . . ?
H74A C74 H74B 109.0 . . ?
C77 C74 H74A 111.0 . . ?
C77 C74 H74B 111.0 . . ?
C62 C76 H76A 109.5 . . ?
C62 C76 H76B 109.5 . . ?
C62 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N1 C77 C74 109.0(14) . . ?
N1 C77 H77A 109.9 . . ?
N1 C77 H77B 109.9 . . ?
C74 C77 H77A 109.9 . . ?
C74 C77 H77B 109.9 . . ?
H77A C77 H77B 108.3 . . ?
C69 C78 H78A 109.5 . . ?
C69 C78 H78B 109.5 . . ?
C69 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C62 C80 H80A 109.5 . . ?
C62 C80 H80B 109.5 . . ?
C62 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C53 C81 H81A 109.5 . . ?
C53 C81 H81B 109.5 . . ?
C53 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C53 C82 H82A 109.5 . . ?
C53 C82 H82B 109.5 . . ?
C53 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C53 C83 H83A 109.5 . . ?
C53 C83 H83B 109.5 . . ?
C53 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C58 C85 H85A 109.5 . . ?
C58 C85 H85B 109.5 . . ?
C58 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C71 C86 H86A 109.5 . . ?
C71 C86 H86B 109.5 . . ?
C71 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C71 C87 H87A 109.5 . . ?
C71 C87 H87B 109.5 . . ?
C71 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C69 C88 H88A 109.5 . . ?
C69 C88 H88B 109.5 . . ?
C69 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C69 C89 H89A 109.5 . . ?
C69 C89 H89B 109.5 . . ?
C69 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C71 C90 H90A 109.5 . . ?
C71 C90 H90B 109.5 . . ?
C71 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C68 C91 H91A 109.5 . . ?
C68 C91 H91B 109.5 . . ?
C68 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C68 C92 H92A 109.5 . . ?
C68 C92 H92B 109.5 . . ?
C68 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C68 C93 H93A 109.5 . . ?
C68 C93 H93B 109.5 . . ?
C68 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C79 O11 Bi1 129.8(12) . . ?
C84 O13 Bi1 116.2(14) . . ?
C94 O14 Bi3 149.6(14) . . ?
O11 C79 H79A 109.5 . . ?
O11 C79 H79B 109.5 . . ?
O11 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
O13 C84 H84A 109.5 . . ?
O13 C84 H84B 109.5 . . ?
O13 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
O14 C94 H94A 109.5 . . ?
O14 C94 H94B 109.5 . . ?
O14 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?

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
Bi1 O5 C7 C4 -89.1(12) . . . . ?
Bi1 O5 C7 C36 94.1(11) . . . . ?
Bi1 O7 C15 C1 81.7(15) . . . . ?
Bi1 O7 C15 C22 -101.6(13) . . . . ?
Bi2 O3 C32 C41 89.0(9) . . . . ?
Bi2 O3 C32 C43 -90.7(11) . . . . ?
Bi2 O4 C8 C11 96.3(10) . . . . ?
Bi2 O4 C8 C31 -85.9(10) . . . . ?
Bi2 O5 C7 C4 96.4(10) . . . . ?
Bi2 O5 C7 C36 -80.4(11) . . . . ?
Bi2 O10 C13 C3 -102.1(10) . . . . ?
Bi2 O10 C13 C18 74.6(12) . . . . ?
Bi3 O9 C9 C2 -80.2(15) . . . . ?
Bi3 O9 C9 C24 103.5(13) . . . . ?
Bi3 O10 C13 C3 74.1(17) . . . . ?
Bi3 O10 C13 C18 -109.2(13) . . . . ?
Bi3 N1 C77 C74 -36.1(17) . . . . ?
Bi3 N2 C74 C77 -58.2(17) . . . . ?
Bi4 O6 C23 C14 -90.0(13) . . . . ?
Bi4 O6 C23 C35 87.2(11) . . . . ?
Bi4 O7 C15 C1 -107.5(10) . . . . ?
Bi4 O7 C15 C22 69.2(12) . . . . ?
Bi4 O8 C21 C34 -88.8(11) . . . . ?
Bi4 O8 C21 C47 93.0(11) . . . . ?
Bi4 O9 C9 C2 93.5(11) . . . . ?
Bi4 O9 C9 C24 -82.8(12) . . . . ?
O3 C32 C41 C12 2.4(15) . . . . ?
O3 C32 C41 C50 179.9(10) . . . . ?
O3 C32 C43 C37 1.4(16) . . . . ?
O3 C32 C43 C46 179.5(10) . . . . ?
O4 C8 C11 C10 178.6(10) . . . . ?
O4 C8 C11 C27 1.1(15) . . . . ?
O4 C8 C31 C12 -0.1(15) . . . . ?
O4 C8 C31 C26 -177.9(9) . . . . ?
O5 C7 C36 C20 176.9(10) . . . . ?
O5 C7 C36 C27 -2.5(15) . . . . ?
O6 C23 C35 C33 1.0(19) . . . . ?
O6 C23 C35 C48 -178.7(12) . . . . ?
O7 C15 C22 C29 -169.8(11) . . . . ?
O7 C15 C22 C49 13.7(18) . . . . ?
O8 C21 C34 C33 0.6(17) . . . . ?
O8 C21 C34 C38 178.9(11) . . . . ?
O8 C21 C47 C55 -179.1(10) . . . . ?
O8 C21 C47 C57 2.0(17) . . . . ?
O9 C9 C24 C40 176.1(11) . . . . ?
O9 C9 C24 C57 -1.6(19) . . . . ?
O10 C13 C18 C25 -170.6(11) . . . . ?
O10 C13 C18 C37 10.4(18) . . . . ?
N2 C74 C77 N1 61.8(19) . . . . ?
C1 C15 C22 C29 7.0(18) . . . . ?
C1 C15 C22 C49 -169.6(11) . . . . ?
C1 C42 C56 C29 3.4(19) . . . . ?
C1 C42 C56 C69 -177.1(11) . . . . ?
C2 C9 C24 C40 -0.3(19) . . . . ?
C2 C9 C24 C57 -178.0(12) . . . . ?
C2 C44 C52 C40 -1(2) . . . . ?
C2 C44 C52 C71 -177.5(12) . . . . ?
C3 C13 C18 C25 6.2(18) . . . . ?
C3 C13 C18 C37 -172.9(11) . . . . ?
C4 C5 C30 C20 -1.6(16) . . . . ?
C4 C5 C30 C45 -179.9(9) . . . . ?
C4 C7 C36 C20 0.1(16) . . . . ?
C4 C7 C36 C27 -179.3(10) . . . . ?
C5 C4 C6 C1 -76.5(12) . . . . ?
C5 C4 C7 O5 -176.4(9) . . . . ?
C5 C4 C7 C36 0.4(16) . . . . ?
C5 C30 C45 C61 -51.0(12) . . . . ?
C5 C30 C45 C63 -172.5(10) . . . . ?
C5 C30 C45 C66 68.2(12) . . . . ?
C6 C1 C15 O7 -16.1(17) . . . . ?
C6 C1 C15 C22 167.1(11) . . . . ?
C6 C1 C42 C56 -172.4(12) . . . . ?
C6 C4 C5 C30 179.1(10) . . . . ?
C6 C4 C7 O5 4.8(15) . . . . ?
C6 C4 C7 C36 -178.3(10) . . . . ?
C7 C4 C5 C30 0.3(16) . . . . ?
C7 C4 C6 C1 102.3(11) . . . . ?
C8 C11 C27 C36 -99.6(11) . . . . ?
C9 C2 C19 C3 103.6(13) . . . . ?
C9 C2 C44 C52 1(2) . . . . ?
C9 C24 C40 C52 0(2) . . . . ?
C9 C24 C57 C47 91.3(15) . . . . ?
C10 C11 C27 C36 82.9(13) . . . . ?
C10 C39 C62 C70 -43.6(13) . . . . ?
C10 C39 C62 C76 77.5(12) . . . . ?
C10 C39 C62 C80 -163.4(11) . . . . ?
C11 C8 C31 C12 177.7(9) . . . . ?
C11 C8 C31 C26 -0.1(15) . . . . ?
C11 C10 C39 C26 0.1(16) . . . . ?
C11 C10 C39 C62 -174.6(10) . . . . ?
C11 C27 C36 C7 93.2(12) . . . . ?
C11 C27 C36 C20 -86.2(13) . . . . ?
C12 C41 C50 C54 179.8(10) . . . . ?
C13 C3 C17 C16 1.0(19) . . . . ?
C13 C3 C19 C2 -90.3(13) . . . . ?
C13 C18 C25 C16 1(2) . . . . ?
C13 C18 C37 C43 -102.2(13) . . . . ?
C14 C23 C35 C33 178.2(12) . . . . ?
C14 C23 C35 C48 -2(2) . . . . ?
C14 C28 C51 C48 0.6(19) . . . . ?
C14 C28 C51 C60 -178.7(11) . . . . ?
C15 C1 C6 C4 -84.4(13) . . . . ?
C15 C1 C42 C56 2.3(19) . . . . ?
C15 C22 C29 C56 -1(2) . . . . ?
C15 C22 C49 C14 -106.1(14) . . . . ?
C17 C3 C13 O10 169.7(11) . . . . ?
C17 C3 C13 C18 -7.0(18) . . . . ?
C17 C3 C19 C2 86.6(13) . . . . ?
C17 C16 C25 C18 -6.5(19) . . . . ?
C17 C16 C58 C64 145.0(12) . . . . ?
C17 C16 C58 C72 22.5(15) . . . . ?
C17 C16 C58 C85 -97.0(13) . . . . ?
C18 C37 C43 C32 95.5(12) . . . . ?
C18 C37 C43 C46 -82.6(14) . . . . ?
C19 C2 C9 O9 4.3(18) . . . . ?
C19 C2 C9 C24 -179.4(11) . . . . ?
C19 C2 C44 C52 -179.9(12) . . . . ?
C19 C3 C13 O10 -13.3(18) . . . . ?
C19 C3 C13 C18 169.9(11) . . . . ?
C19 C3 C17 C16 -176.0(12) . . . . ?
C20 C30 C45 C61 130.9(11) . . . . ?
C20 C30 C45 C63 9.4(14) . . . . ?
C20 C30 C45 C66 -110.0(12) . . . . ?
C21 C34 C38 C59 1.2(19) . . . . ?
C21 C47 C55 C59 -0.8(18) . . . . ?
C21 C47 C57 C24 -96.4(14) . . . . ?
C22 C29 C56 C42 -4.0(19) . . . . ?
C22 C29 C56 C69 176.5(11) . . . . ?
C23 C14 C28 C51 0(2) . . . . ?
C23 C14 C49 C22 99.7(14) . . . . ?
C23 C35 C48 C51 2(2) . . . . ?
C24 C40 C52 C44 0(2) . . . . ?
C24 C40 C52 C71 176.9(12) . . . . ?
C25 C16 C17 C3 5.6(19) . . . . ?
C25 C16 C58 C64 -41.9(14) . . . . ?
C25 C16 C58 C72 -164.3(12) . . . . ?
C25 C16 C58 C85 76.2(14) . . . . ?
C25 C18 C37 C43 78.7(15) . . . . ?
C26 C39 C62 C70 142.1(11) . . . . ?
C26 C39 C62 C76 -96.7(13) . . . . ?
C26 C39 C62 C80 22.4(14) . . . . ?
C28 C14 C23 O6 177.8(12) . . . . ?
C28 C14 C23 C35 1(2) . . . . ?
C28 C14 C49 C22 -80.2(15) . . . . ?
C28 C51 C60 C65 -120.1(13) . . . . ?
C28 C51 C60 C67 -0.7(15) . . . . ?
C28 C51 C60 C73 118.9(13) . . . . ?
C29 C22 C49 C14 77.4(15) . . . . ?
C29 C56 C69 C78 -4.9(16) . . . . ?
C29 C56 C69 C88 116.8(14) . . . . ?
C29 C56 C69 C89 -123.2(14) . . . . ?
C30 C20 C36 C7 -1.5(17) . . . . ?
C30 C20 C36 C27 177.9(10) . . . . ?
C31 C8 C11 C10 0.9(15) . . . . ?
C31 C8 C11 C27 -176.7(9) . . . . ?
C31 C12 C41 C32 -97.0(12) . . . . ?
C31 C12 C41 C50 85.6(13) . . . . ?
C31 C26 C39 C10 0.8(16) . . . . ?
C31 C26 C39 C62 175.3(10) . . . . ?
C32 C41 C50 C54 2.4(17) . . . . ?
C32 C43 C46 C54 -1.0(17) . . . . ?
C33 C34 C38 C59 179.5(12) . . . . ?
C33 C35 C48 C51 -177.7(12) . . . . ?
C34 C21 C47 C55 2.7(17) . . . . ?
C34 C21 C47 C57 -176.1(11) . . . . ?
C34 C33 C35 C23 -97.6(15) . . . . ?
C34 C33 C35 C48 82.1(15) . . . . ?
C34 C38 C59 C55 1(2) . . . . ?
C34 C38 C59 C68 178.4(11) . . . . ?
C35 C33 C34 C21 94.7(14) . . . . ?
C35 C33 C34 C38 -83.6(14) . . . . ?
C35 C48 C51 C28 -1.5(19) . . . . ?
C35 C48 C51 C60 177.9(11) . . . . ?
C36 C20 C30 C5 2.2(16) . . . . ?
C36 C20 C30 C45 -179.6(10) . . . . ?
C37 C18 C25 C16 179.9(12) . . . . ?
C37 C43 C46 C54 177.0(10) . . . . ?
C38 C59 C68 C91 17.5(16) . . . . ?
C38 C59 C68 C92 -102.1(14) . . . . ?
C38 C59 C68 C93 137.3(14) . . . . ?
C39 C10 C11 C8 -0.9(17) . . . . ?
C39 C10 C11 C27 176.6(10) . . . . ?
C39 C26 C31 C8 -0.8(17) . . . . ?
C39 C26 C31 C12 -178.7(10) . . . . ?
C40 C24 C57 C47 -86.4(16) . . . . ?
C40 C52 C71 C86 -97.2(14) . . . . ?
C40 C52 C71 C87 144.9(14) . . . . ?
C40 C52 C71 C90 21.5(16) . . . . ?
C41 C12 C31 C8 92.7(13) . . . . ?
C41 C12 C31 C26 -89.5(12) . . . . ?
C41 C32 C43 C37 -178.3(10) . . . . ?
C41 C32 C43 C46 -0.2(16) . . . . ?
C41 C50 C54 C46 -3.6(17) . . . . ?
C41 C50 C54 C53 179.3(10) . . . . ?
C42 C1 C6 C4 90.2(13) . . . . ?
C42 C1 C15 O7 169.2(11) . . . . ?
C42 C1 C15 C22 -7.5(17) . . . . ?
C42 C56 C69 C78 175.7(12) . . . . ?
C42 C56 C69 C88 -62.7(15) . . . . ?
C42 C56 C69 C89 57.3(14) . . . . ?
C43 C32 C41 C12 -177.9(10) . . . . ?
C43 C32 C41 C50 -0.4(15) . . . . ?
C43 C46 C54 C50 2.8(17) . . . . ?
C43 C46 C54 C53 179.9(10) . . . . ?
C44 C2 C9 O9 -176.6(11) . . . . ?
C44 C2 C9 C24 -0.3(18) . . . . ?
C44 C2 C19 C3 -75.5(14) . . . . ?
C44 C52 C71 C86 79.0(14) . . . . ?
C44 C52 C71 C87 -38.9(15) . . . . ?
C44 C52 C71 C90 -162.3(13) . . . . ?
C47 C21 C34 C33 178.8(11) . . . . ?
C47 C21 C34 C38 -2.9(17) . . . . ?
C47 C55 C59 C38 -0.8(19) . . . . ?
C47 C55 C59 C68 -178.7(11) . . . . ?
C48 C51 C60 C65 60.6(14) . . . . ?
C48 C51 C60 C67 180.0(12) . . . . ?
C48 C51 C60 C73 -60.3(14) . . . . ?
C49 C14 C23 O6 -2.1(19) . . . . ?
C49 C14 C23 C35 -179.2(12) . . . . ?
C49 C14 C28 C51 179.7(12) . . . . ?
C49 C22 C29 C56 175.6(12) . . . . ?
C55 C47 C57 C24 84.8(14) . . . . ?
C55 C59 C68 C91 -164.7(13) . . . . ?
C55 C59 C68 C92 75.7(14) . . . . ?
C55 C59 C68 C93 -44.9(15) . . . . ?
C57 C24 C40 C52 178.0(13) . . . . ?
C57 C47 C55 C59 178.1(11) . . . . ?
C58 C16 C17 C3 179.0(11) . . . . ?
C58 C16 C25 C18 179.8(11) . . . . ?
C81 C53 C54 C46 23.0(14) . . . . ?
C81 C53 C54 C50 -160.0(12) . . . . ?
C82 C53 C54 C46 142.1(12) . . . . ?
C82 C53 C54 C50 -40.9(14) . . . . ?
C83 C53 C54 C46 -99.0(12) . . . . ?
C83 C53 C54 C50 78.0(13) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 448 63 ' '
2 0.000 0.500 0.500 165 39 ' '
3 0.500 0.500 0.000 127 37 ' '
4 0.298 0.929 0.813 7 1 ' '
5 0.333 0.802 0.783 10 0 ' '
6 0.500 1.000 1.000 132 32 ' '
7 0.667 0.198 0.217 10 0 ' '
8 0.702 0.071 0.187 7 1 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1_sq
_database_code_depnum_ccdc_archive 'CCDC 2236084'
loop_
_audit_author_name
_audit_author_address
'Baoshan Hou'
;Northeast Normal University
China
;
_audit_update_record             
;
2023-01-13 deposited with the CCDC.	2023-08-01 downloaded from the CCDC.
;
_audit_creation_date             2021-12-31
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C176 H208 Al Bi8 O22'
_chemical_formula_sum            'C176 H208 Al Bi8 O22'
_chemical_formula_weight         4374.23
_chemical_melting_point          ?
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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   22.5610(4)
_cell_length_b                   22.5610(4)
_cell_length_c                   80.946(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     41201(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    12028
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.000
_cell_measurement_theta_min      1.953
_shelx_estimated_absorpt_T_max   0.54
_shelx_estimated_absorpt_T_min   0.21
_exptl_absorpt_coefficient_mu    6.864
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             16936
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1072
_diffrn_reflns_av_unetI/netI     0.0875
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       89
_diffrn_reflns_limit_l_min       -96
_diffrn_reflns_number            79501
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.082
_diffrn_reflns_theta_max         25.082
_diffrn_reflns_theta_min         2.384
_diffrn_ambient_temperature      173.02
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker D8 VENTURE'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker D8 VENTURE'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12028
_reflns_number_total             18200
_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       'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_refine_diff_density_max         1.081
_refine_diff_density_min         -1.238
_refine_diff_density_rms         0.177
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     956
_refine_ls_number_reflns         18200
_refine_ls_number_restraints     3637
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0544
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0483P)²+882.2260P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1166
_refine_ls_wR_factor_ref         0.1343
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C65-C87
 1.5 with sigma of 0.02
 C82-C61 \\sim C88-C61 \\sim C86-C61 \\sim C67-C58 \\sim C80-C58 \\sim C69-C58
\\sim C62-C55 \\sim C72-C55
 \\sim C70-C55 \\sim C84-C68 \\sim C75-C68 \\sim C78-C68 \\sim C85-C71 \\sim
C81-C71 \\sim C79-C71 \\sim C76-
 C65 \\sim C83-C65 \\sim C87-C65 \\sim C73-C60 \\sim C74-C60 \\sim C63-C60
\\sim C64-C57 \\sim C66-C57 ~
 C77-C57
 with sigma of 0.01
 C73-C63 \\sim C74-C73 \\sim C74-C63 \\sim C83-C76 \\sim C87-C76 \\sim C87-C83
\\sim C81-C79 \\sim C85-C81
 \\sim C85-C79 \\sim C84-C78 \\sim C78-C75 \\sim C84-C75 \\sim C72-C62 \\sim
C72-C70 \\sim C70-C62 \\sim C66-
 C64 \\sim C77-C66 \\sim C77-C64 \\sim C88-C82 \\sim C86-C82 \\sim C88-C86
\\sim C69-C67 \\sim C80-C67 ~
 C80-C69
 with sigma of 0.01
 C86-C50 \\sim C82-C50 \\sim C88-C50 \\sim C67-C42 \\sim C69-C42 \\sim C80-C42
\\sim C70-C52 \\sim C72-C52
 \\sim C62-C52 \\sim C84-C54 \\sim C78-C54 \\sim C75-C54 \\sim C85-C56 \\sim
C81-C56 \\sim C79-C56 \\sim C76-
 C59 \\sim C87-C59 \\sim C83-C59 \\sim C74-C45 \\sim C73-C45 \\sim C63-C45
\\sim C64-C35 \\sim C66-C35 ~
 C77-C35
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41
\\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49
\\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57
\\sim C58 \\sim C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65
\\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim C73
\\sim C74 \\sim C75 \\sim C76 \\sim C77 \\sim C78 \\sim C79 \\sim C80 \\sim C81
\\sim C82 \\sim C83 \\sim C84 \\sim C85 \\sim C86 \\sim C87 \\sim C88 \\sim O1
\\sim O2 \\sim O3 \\sim O4 \\sim O5 \\sim O6 \\sim O7 \\sim O8 \\sim O9 \\sim
O10 \\sim O11: within 3.8A with sigma of 0.01 and sigma for terminal atoms of
0.03 within 3.8A
4.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C10(H10A,H10B), C12(H12A,H12B), C13(H13A,H13B), C21(H21A,H21B),
 C23(H23A,H23B), C26(H26A,H26B), C28(H28A,H28B)
4.b Me refined with riding coordinates:
 C86(H86A,H86B,H86C)
4.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C24(H24), C29(H29), C33(H33), C37(H37), C38(H38), C40(H40),
 C41(H41), C43(H43), C44(H44), C46(H46), C47(H47), C48(H48), C49(H49), C51(H51),
  C53(H53)
4.d Idealised Me refined as rotating group:
 C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C66(H66A,H66B,
 H66C), C67(H67A,H67B,H67C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C72(H72A,
 H72B,H72C), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C),
 C76(H76A,H76B,H76C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C), C79(H79A,H79B,
 H79C), C80(H80A,H80B,H80C), C81(H81A,H81B,H81C), C82(H82A,H82B,H82C), C83(H83A,
 H83B,H83C), C84(H84A,H84B,H84C), C85(H85A,H85B,H85C), C87(H87A,H87B,H87C),
 C88(H88A,H88B,H88C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Bi01 Bi 0.44821(2) 0.86084(2) 0.42321(2) 0.02904(12) Uani 1 1 d . . . . .
Bi02 Bi 0.42121(2) 0.65933(2) 0.38658(2) 0.02849(11) Uani 1 1 d . . . . .
Bi03 Bi 0.39771(2) 0.80834(2) 0.37270(2) 0.02969(12) Uani 1 1 d . . . . .
Bi04 Bi 0.38197(2) 0.72155(2) 0.43517(2) 0.03380(12) Uani 1 1 d . . . . .
Al1 Al 0.5000 0.7500 0.40480(6) 0.0217(10) Uani 1 2 d S T P . .
O1 O 0.4872(3) 0.6689(3) 0.40511(9) 0.0275(14) Uani 1 1 d . U . . .
O2 O 0.4424(3) 0.7494(3) 0.38765(9) 0.0291(14) Uani 1 1 d . U . . .
O3 O 0.4439(3) 0.7670(3) 0.42125(9) 0.0287(14) Uani 1 1 d . U . . .
O4 O 0.3599(3) 0.6750(3) 0.40901(9) 0.0324(12) Uani 1 1 d . U . . .
O5 O 0.4318(3) 0.7626(3) 0.35201(10) 0.0370(13) Uani 1 1 d . U . . .
O6 O 0.3925(3) 0.8686(3) 0.40132(10) 0.0348(13) Uani 1 1 d . U . . .
O7 O 0.3603(3) 0.8279(3) 0.43560(10) 0.0368(13) Uani 1 1 d . U . . .
O8 O 0.4445(3) 0.6475(3) 0.43898(10) 0.0396(13) Uani 1 1 d . U . . .
O9 O 0.4838(3) 0.8610(3) 0.37101(10) 0.0347(13) Uani 1 1 d . U . . .
O10 O 0.3447(3) 0.7176(3) 0.37392(10) 0.0349(13) Uani 1 1 d . U . . .
O11 O 0.4428(4) 0.7617(3) 0.45798(10) 0.0443(14) Uani 1 1 d . U . . .
C1 C 0.4136(5) 0.7776(5) 0.33656(16) 0.0389(16) Uani 1 1 d . U . . .
C2 C 0.2902(5) 0.7127(5) 0.36656(15) 0.0326(16) Uani 1 1 d . U . . .
C3 C 0.3596(5) 0.9199(5) 0.39947(15) 0.0369(16) Uani 1 1 d . U . . .
C4 C 0.2845(5) 0.7054(5) 0.34978(16) 0.0373(15) Uani 1 1 d . U . . .
C5 C 0.4202(5) 0.6007(5) 0.44743(16) 0.0431(16) Uani 1 1 d . U . . .
C6 C 0.4768(5) 0.9113(5) 0.36135(15) 0.0358(16) Uani 1 1 d . U . . .
C7 C 0.4614(5) 0.9642(5) 0.36884(16) 0.0381(16) Uani 1 1 d . U . . .
C8 C 0.4520(5) 0.9692(5) 0.38759(15) 0.0373(18) Uani 1 1 d . U . . .
H8A H 0.4717 0.9353 0.3931 0.045 Uiso 1 1 calc R U . . .
H8B H 0.4711 1.0060 0.3916 0.045 Uiso 1 1 calc R U . . .
C9 C 0.3137(5) 0.6338(5) 0.40862(15) 0.0360(16) Uani 1 1 d . U . . .
C10 C 0.2474(5) 0.7135(5) 0.39525(15) 0.0358(17) Uani 1 1 d . U . . .
H10A H 0.2113 0.7301 0.4004 0.043 Uiso 1 1 calc R U . . .
H10B H 0.2811 0.7394 0.3983 0.043 Uiso 1 1 calc R U . . .
C11 C 0.4229(6) 0.5970(6) 0.46476(17) 0.0470(17) Uani 1 1 d . U . . .
C12 C 0.4965(5) 0.8519(5) 0.33528(16) 0.0396(17) Uani 1 1 d . U . . .
H12A H 0.5155 0.8242 0.3432 0.048 Uiso 1 1 calc R U . . .
H12B H 0.5254 0.8602 0.3264 0.048 Uiso 1 1 calc R U . . .
C13 C 0.2708(5) 0.8712(5) 0.41381(15) 0.0392(18) Uani 1 1 d . U . . .
H13A H 0.2295 0.8673 0.4099 0.047 Uiso 1 1 calc R U . . .
H13B H 0.2918 0.8337 0.4113 0.047 Uiso 1 1 calc R U . . .
C14 C 0.3009(5) 0.9219(5) 0.40467(15) 0.0374(16) Uani 1 1 d . U . . .
C15 C 0.4832(5) 0.9082(5) 0.34404(16) 0.0391(16) Uani 1 1 d . U . . .
C16 C 0.4075(6) 0.7524(6) 0.47127(16) 0.0448(16) Uani 1 1 d . U . . .
C17 C 0.3243(5) 0.5761(5) 0.41379(16) 0.0388(16) Uani 1 1 d . U . . .
C18 C 0.2282(5) 0.7037(5) 0.34281(16) 0.0385(17) Uani 1 1 d . U . . .
H18 H 0.2244 0.6984 0.3312 0.046 Uiso 1 1 calc R U . . .
C19 C 0.4428(5) 0.8214(5) 0.32775(16) 0.0408(16) Uani 1 1 d . U . . .
C20 C 0.2398(5) 0.7147(5) 0.37673(15) 0.0355(16) Uani 1 1 d . U . . .
C21 C 0.3852(5) 0.5561(5) 0.41993(15) 0.0393(17) Uani 1 1 d . U . . .
H21A H 0.3934 0.5159 0.4156 0.047 Uiso 1 1 calc R U . . .
H21B H 0.4157 0.5832 0.4154 0.047 Uiso 1 1 calc R U . . .
C22 C 0.3162(5) 0.8622(5) 0.44221(16) 0.0411(16) Uani 1 1 d . U . . .
C23 C 0.3378(5) 0.6944(5) 0.33866(15) 0.0378(17) Uani 1 1 d . U . . .
H23A H 0.3689 0.6754 0.3455 0.045 Uiso 1 1 calc R U . . .
H23B H 0.3257 0.6650 0.3302 0.045 Uiso 1 1 calc R U . . .
C24 C 0.4756(5) 0.9611(5) 0.33516(17) 0.0437(17) Uani 1 1 d . U . . .
H24 H 0.4791 0.9594 0.3235 0.052 Uiso 1 1 calc R U . . .
C25 C 0.2584(5) 0.6514(5) 0.40221(15) 0.0353(16) Uani 1 1 d . U . . .
C26 C 0.3707(5) 0.8575(5) 0.46967(16) 0.0437(18) Uani 1 1 d . U . . .
H26A H 0.4075 0.8614 0.4631 0.052 Uiso 1 1 calc R U . . .
H26B H 0.3739 0.8851 0.4791 0.052 Uiso 1 1 calc R U . . .
C27 C 0.3662(5) 0.7458(5) 0.32967(15) 0.0371(16) Uani 1 1 d . U . . .
C28 C 0.4525(6) 0.6468(5) 0.47444(17) 0.0484(18) Uani 1 1 d . U . . .
H28A H 0.4850 0.6639 0.4678 0.058 Uiso 1 1 calc R U . . .
H28B H 0.4699 0.6305 0.4847 0.058 Uiso 1 1 calc R U . . .
C29 C 0.2775(5) 0.5358(5) 0.41280(16) 0.0423(17) Uani 1 1 d . U . . .
H29 H 0.2839 0.4963 0.4165 0.051 Uiso 1 1 calc R U . . .
C30 C 0.4072(6) 0.6964(6) 0.47889(17) 0.0482(17) Uani 1 1 d . U . . .
C31 C 0.3872(5) 0.9700(5) 0.39246(15) 0.0360(16) Uani 1 1 d . U . . .
C32 C 0.3189(5) 0.8768(5) 0.45904(16) 0.0434(17) Uani 1 1 d . U . . .
C33 C 0.4562(5) 1.0159(5) 0.35953(16) 0.0418(17) Uani 1 1 d . U . . .
H33 H 0.4476 1.0523 0.3649 0.050 Uiso 1 1 calc R U . . .
C34 C 0.3905(5) 0.5551(5) 0.43863(16) 0.0429(16) Uani 1 1 d . U . . .
C35 C 0.1776(4) 0.7095(5) 0.35228(14) 0.0425(19) Uani 1 1 d D U . . .
C36 C 0.2708(5) 0.8814(5) 0.43211(16) 0.0403(16) Uani 1 1 d . U . . .
C37 C 0.3266(6) 0.7812(6) 0.48811(17) 0.0522(18) Uani 1 1 d . U . . .
H37 H 0.3004 0.8116 0.4916 0.063 Uiso 1 1 calc R U . . .
C38 C 0.4253(5) 0.8345(6) 0.31148(17) 0.0475(17) Uani 1 1 d . U . . .
H38 H 0.4458 0.8639 0.3053 0.057 Uiso 1 1 calc R U . . .
C39 C 0.3672(6) 0.7952(6) 0.47628(16) 0.0462(17) Uani 1 1 d . U . . .
C40 C 0.2139(5) 0.6090(5) 0.40181(16) 0.0412(17) Uani 1 1 d . U . . .
H40 H 0.1758 0.6207 0.3980 0.049 Uiso 1 1 calc R U . . .
C41 C 0.1846(5) 0.7125(5) 0.36957(16) 0.0387(16) Uani 1 1 d . U . . .
H41 H 0.1504 0.7130 0.3764 0.046 Uiso 1 1 calc R U . . .
C42 C 0.4635(5) 1.0148(4) 0.34217(14) 0.0454(19) Uani 1 1 d D U . . .
C43 C 0.2252(6) 0.9144(6) 0.43958(17) 0.0486(17) Uani 1 1 d . U . . .
H43 H 0.1930 0.9271 0.4329 0.058 Uiso 1 1 calc R U . . .
C44 C 0.2696(5) 0.9733(5) 0.40185(16) 0.0432(17) Uani 1 1 d . U . . .
H44 H 0.2291 0.9746 0.4051 0.052 Uiso 1 1 calc R U . . .
C45 C 0.2218(4) 0.5508(4) 0.40666(14) 0.043(2) Uani 1 1 d D U . . .
C46 C 0.3636(6) 0.6848(6) 0.49053(17) 0.0552(18) Uani 1 1 d . U . . .
H46 H 0.3626 0.6468 0.4955 0.066 Uiso 1 1 calc R U . . .
C47 C 0.2708(6) 0.9100(6) 0.46562(18) 0.0517(18) Uani 1 1 d . U . . .
H47 H 0.2709 0.9190 0.4771 0.062 Uiso 1 1 calc R U . . .
C48 C 0.3528(5) 1.0208(5) 0.39052(16) 0.0416(17) Uani 1 1 d . U . . .
H48 H 0.3712 1.0554 0.3862 0.050 Uiso 1 1 calc R U . . .
C49 C 0.3668(6) 0.5075(6) 0.44777(17) 0.0514(17) Uani 1 1 d . U . . .
H49 H 0.3479 0.4761 0.4420 0.062 Uiso 1 1 calc R U . . .
C50 C 0.3771(5) 0.8039(5) 0.30433(13) 0.052(2) Uani 1 1 d D U . . .
C51 C 0.3999(6) 0.5493(6) 0.47320(19) 0.0559(18) Uani 1 1 d . U . . .
H51 H 0.4044 0.5469 0.4848 0.067 Uiso 1 1 calc R U . . .
C52 C 0.2939(4) 1.0234(4) 0.39459(14) 0.043(2) Uani 1 1 d D U . . .
C53 C 0.3486(5) 0.7606(6) 0.31369(17) 0.0467(18) Uani 1 1 d . U . . .
H53 H 0.3158 0.7403 0.3090 0.056 Uiso 1 1 calc R U . . .
C54 C 0.2248(5) 0.9294(5) 0.45632(15) 0.055(2) Uani 1 1 d D U . . .
C55 C 0.2554(4) 1.0787(4) 0.39250(11) 0.051(2) Uani 1 1 d D U . . .
C56 C 0.3210(5) 0.7267(5) 0.49527(14) 0.056(2) Uani 1 1 d D U . . .
C57 C 0.1149(4) 0.7117(4) 0.34503(12) 0.050(2) Uani 1 1 d D U . . .
C58 C 0.4553(4) 1.0726(4) 0.33236(12) 0.054(3) Uani 1 1 d D U . . .
C59 C 0.3702(6) 0.5050(5) 0.46482(16) 0.059(2) Uani 1 1 d D U . . .
C60 C 0.1696(4) 0.5074(4) 0.40632(12) 0.053(2) Uani 1 1 d D U . . .
C61 C 0.3584(5) 0.8149(5) 0.28653(14) 0.065(3) Uani 1 1 d D U . . .
C62 C 0.1959(4) 1.0637(6) 0.38590(18) 0.088(4) Uani 1 1 d D U . . .
H62A H 0.2002 1.0418 0.3755 0.132 Uiso 1 1 calc R U . . .
H62B H 0.1736 1.1003 0.3839 0.132 Uiso 1 1 calc R U . . .
H62C H 0.1746 1.0392 0.3939 0.132 Uiso 1 1 calc R U . . .
C63 C 0.1344(6) 0.5131(6) 0.39098(15) 0.093(5) Uani 1 1 d D U . . .
H63A H 0.1176 0.5531 0.3903 0.140 Uiso 1 1 calc R U . . .
H63B H 0.1022 0.4839 0.3911 0.140 Uiso 1 1 calc R U . . .
H63C H 0.1600 0.5060 0.3814 0.140 Uiso 1 1 calc R U . . .
C64 C 0.0791(5) 0.6604(5) 0.35052(18) 0.081(4) Uani 1 1 d D U . . .
H64A H 0.0982 0.6236 0.3469 0.122 Uiso 1 1 calc R U . . .
H64B H 0.0394 0.6630 0.3457 0.122 Uiso 1 1 calc R U . . .
H64C H 0.0761 0.6607 0.3626 0.122 Uiso 1 1 calc R U . . .
C65 C 0.3453(5) 0.4511(5) 0.47392(14) 0.075(3) Uani 1 1 d D U . . .
C66 C 0.0832(5) 0.7661(5) 0.35020(18) 0.081(4) Uani 1 1 d D U . . .
H66A H 0.0726 0.7630 0.3619 0.122 Uiso 1 1 calc R U . . .
H66B H 0.0471 0.7706 0.3436 0.122 Uiso 1 1 calc R U . . .
H66C H 0.1089 0.8006 0.3485 0.122 Uiso 1 1 calc R U . . .
C67 C 0.4737(7) 1.0659(6) 0.31497(12) 0.097(5) Uani 1 1 d D U . . .
H67A H 0.5144 1.0508 0.3145 0.146 Uiso 1 1 calc R U . . .
H67B H 0.4718 1.1045 0.3094 0.146 Uiso 1 1 calc R U . . .
H67C H 0.4472 1.0380 0.3094 0.146 Uiso 1 1 calc R U . . .
C68 C 0.1737(5) 0.9629(5) 0.46444(13) 0.070(3) Uani 1 1 d D U . . .
C69 C 0.3929(4) 1.0920(6) 0.33244(18) 0.091(5) Uani 1 1 d D U . . .
H69A H 0.3681 1.0616 0.3272 0.136 Uiso 1 1 calc R U . . .
H69B H 0.3892 1.1293 0.3263 0.136 Uiso 1 1 calc R U . . .
H69C H 0.3798 1.0981 0.3439 0.136 Uiso 1 1 calc R U . . .
C70 C 0.2819(6) 1.1222(5) 0.38113(17) 0.095(5) Uani 1 1 d D U . . .
H70A H 0.3219 1.1324 0.3849 0.142 Uiso 1 1 calc R U . . .
H70B H 0.2574 1.1581 0.3809 0.142 Uiso 1 1 calc R U . . .
H70C H 0.2841 1.1052 0.3700 0.142 Uiso 1 1 calc R U . . .
C71 C 0.2742(5) 0.7087(5) 0.50796(14) 0.069(3) Uani 1 1 d D U . . .
C72 C 0.2458(7) 1.1087(6) 0.40855(14) 0.102(5) Uani 1 1 d D U . . .
H72A H 0.2318 1.0798 0.4167 0.153 Uiso 1 1 calc R U . . .
H72B H 0.2160 1.1400 0.4072 0.153 Uiso 1 1 calc R U . . .
H72C H 0.2831 1.1262 0.4124 0.153 Uiso 1 1 calc R U . . .
C73 C 0.1285(5) 0.5186(7) 0.42024(16) 0.104(5) Uani 1 1 d D U . . .
H73A H 0.1483 0.5093 0.4307 0.156 Uiso 1 1 calc R U . . .
H73B H 0.0932 0.4936 0.4190 0.156 Uiso 1 1 calc R U . . .
H73C H 0.1166 0.5604 0.4202 0.156 Uiso 1 1 calc R U . . .
C74 C 0.1891(6) 0.4452(4) 0.4075(2) 0.101(5) Uani 1 1 d D U . . .
H74A H 0.2149 0.4357 0.3982 0.152 Uiso 1 1 calc R U . . .
H74B H 0.1544 0.4191 0.4074 0.152 Uiso 1 1 calc R U . . .
H74C H 0.2109 0.4395 0.4179 0.152 Uiso 1 1 calc R U . . .
C75 C 0.1395(7) 0.9983(7) 0.45248(17) 0.129(5) Uani 1 1 d D U . . .
H75A H 0.1667 1.0177 0.4448 0.193 Uiso 1 1 calc R U . . .
H75B H 0.1165 1.0284 0.4584 0.193 Uiso 1 1 calc R U . . .
H75C H 0.1126 0.9723 0.4463 0.193 Uiso 1 1 calc R U . . .
C76 C 0.3182(8) 0.4671(7) 0.48989(16) 0.128(5) Uani 1 1 d D U . . .
H76A H 0.3486 0.4835 0.4972 0.192 Uiso 1 1 calc R U . . .
H76B H 0.3009 0.4316 0.4950 0.192 Uiso 1 1 calc R U . . .
H76C H 0.2870 0.4967 0.4881 0.192 Uiso 1 1 calc R U . . .
C77 C 0.1153(6) 0.7113(7) 0.32677(11) 0.098(5) Uani 1 1 d D U . . .
H77A H 0.1372 0.7459 0.3227 0.147 Uiso 1 1 calc R U . . .
H77B H 0.0744 0.7128 0.3227 0.147 Uiso 1 1 calc R U . . .
H77C H 0.1345 0.6750 0.3228 0.147 Uiso 1 1 calc R U . . .
C78 C 0.1945(7) 1.0037(7) 0.47747(18) 0.129(5) Uani 1 1 d D U . . .
H78A H 0.1957 0.9828 0.4881 0.194 Uiso 1 1 calc R U . . .
H78B H 0.1673 1.0375 0.4783 0.194 Uiso 1 1 calc R U . . .
H78C H 0.2343 1.0180 0.4747 0.194 Uiso 1 1 calc R U . . .
C79 C 0.2351(6) 0.7583(6) 0.5126(2) 0.120(5) Uani 1 1 d D U . . .
H79A H 0.2586 0.7895 0.5179 0.181 Uiso 1 1 calc R U . . .
H79B H 0.2048 0.7441 0.5203 0.181 Uiso 1 1 calc R U . . .
H79C H 0.2158 0.7741 0.5027 0.181 Uiso 1 1 calc R U . . .
C80 C 0.4911(6) 1.1213(5) 0.33950(18) 0.099(5) Uani 1 1 d D U . . .
H80A H 0.4874 1.1208 0.3516 0.148 Uiso 1 1 calc R U . . .
H80B H 0.4768 1.1593 0.3352 0.148 Uiso 1 1 calc R U . . .
H80C H 0.5327 1.1160 0.3364 0.148 Uiso 1 1 calc R U . . .
C81 C 0.2362(7) 0.6600(6) 0.5018(2) 0.127(5) Uani 1 1 d D U . . .
H81A H 0.2256 0.6677 0.4902 0.191 Uiso 1 1 calc R U . . .
H81B H 0.2001 0.6578 0.5085 0.191 Uiso 1 1 calc R U . . .
H81C H 0.2578 0.6224 0.5025 0.191 Uiso 1 1 calc R U . . .
C82 C 0.3809(8) 0.8714(6) 0.28004(19) 0.135(6) Uani 1 1 d D U . . .
H82A H 0.3936 0.8967 0.2892 0.203 Uiso 1 1 calc R U . . .
H82B H 0.3495 0.8914 0.2738 0.203 Uiso 1 1 calc R U . . .
H82C H 0.4148 0.8638 0.2727 0.203 Uiso 1 1 calc R U . . .
C83 C 0.2991(7) 0.4204(7) 0.4641(2) 0.139(6) Uani 1 1 d D U . . .
H83A H 0.2652 0.4469 0.4626 0.208 Uiso 1 1 calc R U . . .
H83B H 0.2863 0.3846 0.4700 0.208 Uiso 1 1 calc R U . . .
H83C H 0.3153 0.4093 0.4533 0.208 Uiso 1 1 calc R U . . .
C84 C 0.1311(6) 0.9217(7) 0.4724(2) 0.144(6) Uani 1 1 d D U . . .
H84A H 0.1046 0.9051 0.4641 0.216 Uiso 1 1 calc R U . . .
H84B H 0.1078 0.9433 0.4807 0.216 Uiso 1 1 calc R U . . .
H84C H 0.1530 0.8896 0.4779 0.216 Uiso 1 1 calc R U . . .
C85 C 0.3018(7) 0.6868(8) 0.52347(15) 0.134(6) Uani 1 1 d D U . . .
H85A H 0.3059 0.6436 0.5229 0.200 Uiso 1 1 calc R U . . .
H85B H 0.2767 0.6975 0.5329 0.200 Uiso 1 1 calc R U . . .
H85C H 0.3410 0.7049 0.5248 0.200 Uiso 1 1 calc R U . . .
C86 C 0.3799(8) 0.7674(7) 0.27532(17) 0.143(6) Uani 1 1 d D U . . .
H86A H 0.3657 0.7289 0.2793 0.214 Uiso 1 1 calc R U . . .
H86B H 0.3648 0.7745 0.2641 0.214 Uiso 1 1 calc R U . . .
H86C H 0.4233 0.7675 0.2752 0.214 Uiso 1 1 calc R U . . .
C87 C 0.3919(7) 0.4069(6) 0.4775(2) 0.147(6) Uani 1 1 d D U . . .
H87A H 0.4029 0.3864 0.4672 0.220 Uiso 1 1 calc R U . . .
H87B H 0.3770 0.3780 0.4855 0.220 Uiso 1 1 calc R U . . .
H87C H 0.4268 0.4269 0.4820 0.220 Uiso 1 1 calc R U . . .
C88 C 0.2930(5) 0.8161(8) 0.2847(2) 0.130(5) Uani 1 1 d D U . . .
H88A H 0.2797 0.7795 0.2793 0.194 Uiso 1 1 calc R U . . .
H88B H 0.2815 0.8503 0.2780 0.194 Uiso 1 1 calc R U . . .
H88C H 0.2745 0.8191 0.2956 0.194 Uiso 1 1 calc R 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
Bi01 Bi04 3.6119(6) . ?
Bi01 Al1 3.137(2) . ?
Bi01 O1 2.173(7) 6_564 ?
Bi01 O3 2.125(7) . ?
Bi01 O6 2.180(8) . ?
Bi01 O7 2.343(8) . ?
Bi01 O8 2.742(8) 6_564 ?
Bi02 Bi03 3.5840(6) . ?
Bi02 Al1 3.086(2) . ?
Bi02 O1 2.124(7) . ?
Bi02 O2 2.090(7) . ?
Bi02 O4 2.309(7) . ?
Bi02 O9 2.528(7) 6_564 ?
Bi02 O10 2.401(7) . ?
Bi03 O2 2.061(7) . ?
Bi03 O5 2.112(8) . ?
Bi03 O6 2.689(8) . ?
Bi03 O9 2.281(7) . ?
Bi03 O10 2.373(7) . ?
Bi04 O3 2.067(7) . ?
Bi04 O4 2.415(8) . ?
Bi04 O7 2.448(7) . ?
Bi04 O8 2.210(8) . ?
Bi04 O11 2.473(9) . ?
Al1 Bi01 3.137(2) 6_564 ?
Al1 Bi02 3.085(2) 6_564 ?
Al1 O1 1.851(7) . ?
Al1 O1 1.851(7) 6_564 ?
Al1 O2 1.902(8) 6_564 ?
Al1 O2 1.902(8) . ?
Al1 O3 1.877(8) 6_564 ?
Al1 O3 1.877(8) . ?
O1 Bi01 2.173(7) 6_564 ?
O4 C9 1.396(12) . ?
O5 C1 1.359(14) . ?
O6 C3 1.383(12) . ?
O7 C22 1.370(13) . ?
O8 Bi01 2.742(8) 6_564 ?
O8 C5 1.372(14) . ?
O9 Bi02 2.528(7) 6_564 ?
O9 C6 1.386(13) . ?
O10 C2 1.370(12) . ?
O11 C16 1.356(14) . ?
C1 C19 1.386(16) . ?
C1 C27 1.402(15) . ?
C2 C4 1.374(16) . ?
C2 C20 1.403(16) . ?
C3 C14 1.390(15) . ?
C3 C31 1.409(16) . ?
C4 C18 1.390(15) . ?
C4 C23 1.523(16) . ?
C5 C11 1.407(18) . ?
C5 C34 1.419(17) . ?
C6 C7 1.383(16) . ?
C6 C15 1.410(17) . ?
C7 C8 1.536(17) . ?
C7 C33 1.394(16) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C31 1.515(15) . ?
C9 C17 1.389(16) . ?
C9 C25 1.409(15) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C20 1.509(17) . ?
C10 C25 1.532(15) . ?
C11 C28 1.523(17) . ?
C11 C51 1.375(17) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C15 1.487(16) . ?
C12 C19 1.521(16) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.521(16) . ?
C13 C36 1.499(17) . ?
C14 C44 1.377(15) . ?
C15 C24 1.403(16) . ?
C16 C30 1.406(17) . ?
C16 C39 1.387(16) . ?
C17 C21 1.529(16) . ?
C17 C29 1.395(16) . ?
C18 H18 0.9500 . ?
C18 C35 1.381(15) . ?
C19 C38 1.407(17) . ?
C20 C41 1.376(15) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C34 1.519(17) . ?
C22 C32 1.403(17) . ?
C22 C36 1.379(16) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C27 1.513(15) . ?
C24 H24 0.9500 . ?
C24 C42 1.365(16) . ?
C25 C40 1.386(15) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C32 1.514(17) . ?
C26 C39 1.507(17) . ?
C27 C53 1.393(17) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C30 1.557(17) . ?
C29 H29 0.9500 . ?
C29 C45 1.391(15) . ?
C30 C46 1.387(18) . ?
C31 C48 1.393(15) . ?
C32 C47 1.422(16) . ?
C33 H33 0.9500 . ?
C33 C42 1.414(16) . ?
C34 C49 1.409(17) . ?
C35 C41 1.410(16) . ?
C35 C57 1.533(11) . ?
C36 C43 1.406(16) . ?
C37 H37 0.9500 . ?
C37 C39 1.361(18) . ?
C37 C56 1.366(17) . ?
C38 H38 0.9500 . ?
C38 C50 1.412(16) . ?
C40 H40 0.9500 . ?
C40 C45 1.383(15) . ?
C41 H41 0.9500 . ?
C42 C58 1.537(11) . ?
C43 H43 0.9500 . ?
C43 C54 1.396(17) . ?
C44 H44 0.9500 . ?
C44 C52 1.386(16) . ?
C45 C60 1.532(11) . ?
C46 H46 0.9500 . ?
C46 C56 1.401(17) . ?
C47 H47 0.9500 . ?
C47 C54 1.355(17) . ?
C48 H48 0.9500 . ?
C48 C52 1.371(15) . ?
C49 H49 0.9500 . ?
C49 C59 1.384(17) . ?
C50 C53 1.393(16) . ?
C50 C61 1.521(12) . ?
C51 H51 0.9500 . ?
C51 C59 1.381(18) . ?
C52 C55 1.529(11) . ?
C53 H53 0.9500 . ?
C54 C68 1.527(12) . ?
C55 C62 1.484(7) . ?
C55 C70 1.474(7) . ?
C55 C72 1.482(7) . ?
C56 C71 1.528(12) . ?
C57 C64 1.479(7) . ?
C57 C66 1.481(7) . ?
C57 C77 1.478(7) . ?
C58 C67 1.476(7) . ?
C58 C69 1.475(7) . ?
C58 C80 1.481(7) . ?
C59 C65 1.529(12) . ?
C60 C63 1.480(7) . ?
C60 C73 1.482(7) . ?
C60 C74 1.473(7) . ?
C61 C82 1.471(8) . ?
C61 C86 1.485(8) . ?
C61 C88 1.483(8) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C76 1.475(8) . ?
C65 C83 1.480(8) . ?
C65 C87 1.477(7) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C75 1.473(8) . ?
C68 C78 1.476(8) . ?
C68 C84 1.486(8) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C79 1.473(8) . ?
C71 C81 1.480(8) . ?
C71 C85 1.486(8) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?

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
Al1 Bi01 Bi04 65.65(4) . . ?
O1 Bi01 Bi04 100.89(18) 6_564 . ?
O1 Bi01 Al1 35.25(18) 6_564 . ?
O1 Bi01 O6 82.1(3) 6_564 . ?
O1 Bi01 O7 139.3(3) 6_564 . ?
O1 Bi01 O8 72.6(3) 6_564 6_564 ?
O3 Bi01 Bi04 30.04(19) . . ?
O3 Bi01 Al1 35.65(19) . . ?
O3 Bi01 O1 70.9(3) . 6_564 ?
O3 Bi01 O6 89.6(3) . . ?
O3 Bi01 O7 71.1(3) . . ?
O3 Bi01 O8 90.4(2) . 6_564 ?
O6 Bi01 Bi04 92.85(19) . . ?
O6 Bi01 Al1 83.8(2) . . ?
O6 Bi01 O7 83.5(3) . . ?
O6 Bi01 O8 153.2(3) . 6_564 ?
O7 Bi01 Bi04 42.18(18) . . ?
O7 Bi01 Al1 105.39(18) . . ?
O7 Bi01 O8 121.7(3) . 6_564 ?
O8 Bi01 Bi04 100.43(16) 6_564 . ?
O8 Bi01 Al1 80.67(17) 6_564 . ?
Al1 Bi02 Bi03 67.25(5) . . ?
O1 Bi02 Bi03 103.25(18) . . ?
O1 Bi02 Al1 36.00(18) . . ?
O1 Bi02 O4 81.3(3) . . ?
O1 Bi02 O9 77.1(3) . 6_564 ?
O1 Bi02 O10 138.6(3) . . ?
O2 Bi02 Bi03 30.05(19) . . ?
O2 Bi02 Al1 37.22(19) . . ?
O2 Bi02 O1 73.2(3) . . ?
O2 Bi02 O4 87.5(3) . . ?
O2 Bi02 O9 90.2(2) . 6_564 ?
O2 Bi02 O10 69.5(2) . . ?
O4 Bi02 Bi03 90.84(18) . . ?
O4 Bi02 Al1 82.39(19) . . ?
O4 Bi02 O9 158.0(3) . 6_564 ?
O4 Bi02 O10 79.7(3) . . ?
O9 Bi02 Bi03 98.00(17) 6_564 . ?
O9 Bi02 Al1 82.55(17) 6_564 . ?
O10 Bi02 Bi03 41.04(17) . . ?
O10 Bi02 Al1 104.79(18) . . ?
O10 Bi02 O9 119.7(3) . 6_564 ?
O2 Bi03 Bi02 30.5(2) . . ?
O2 Bi03 O5 88.4(3) . . ?
O2 Bi03 O6 80.9(3) . . ?
O2 Bi03 O9 87.4(3) . . ?
O2 Bi03 O10 70.5(3) . . ?
O5 Bi03 Bi02 74.7(2) . . ?
O5 Bi03 O6 161.1(2) . . ?
O5 Bi03 O9 84.1(3) . . ?
O5 Bi03 O10 78.2(3) . . ?
O6 Bi03 Bi02 102.18(16) . . ?
O9 Bi03 Bi02 112.42(18) . . ?
O9 Bi03 O6 79.9(3) . . ?
O9 Bi03 O10 151.8(3) . . ?
O10 Bi03 Bi02 41.63(17) . . ?
O10 Bi03 O6 112.3(2) . . ?
O3 Bi04 Bi01 30.97(19) . . ?
O3 Bi04 O4 83.0(3) . . ?
O3 Bi04 O7 69.9(3) . . ?
O3 Bi04 O8 91.1(3) . . ?
O3 Bi04 O11 81.4(3) . . ?
O4 Bi04 Bi01 103.24(17) . . ?
O4 Bi04 O7 113.4(2) . . ?
O4 Bi04 O11 158.2(3) . . ?
O7 Bi04 Bi01 39.99(18) . . ?
O7 Bi04 O11 75.0(3) . . ?
O8 Bi04 Bi01 115.5(2) . . ?
O8 Bi04 O4 85.7(3) . . ?
O8 Bi04 O7 150.1(3) . . ?
O8 Bi04 O11 79.5(3) . . ?
O11 Bi04 Bi01 69.59(19) . . ?
Bi01 Al1 Bi01 123.27(15) 6_564 . ?
Bi02 Al1 Bi01 122.756(11) . . ?
Bi02 Al1 Bi01 85.019(11) . 6_564 ?
Bi02 Al1 Bi01 85.019(11) 6_564 . ?
Bi02 Al1 Bi01 122.756(11) 6_564 6_564 ?
Bi02 Al1 Bi02 122.88(15) 6_564 . ?
O1 Al1 Bi01 136.3(3) 6_564 6_564 ?
O1 Al1 Bi01 42.6(2) 6_564 . ?
O1 Al1 Bi01 136.3(3) . . ?
O1 Al1 Bi01 42.6(2) . 6_564 ?
O1 Al1 Bi02 138.7(3) 6_564 . ?
O1 Al1 Bi02 42.4(2) . . ?
O1 Al1 Bi02 42.4(2) 6_564 6_564 ?
O1 Al1 Bi02 138.7(3) . 6_564 ?
O1 Al1 O1 178.5(5) 6_564 . ?
O1 Al1 O2 84.1(3) . . ?
O1 Al1 O2 84.1(3) 6_564 6_564 ?
O1 Al1 O2 97.1(3) 6_564 . ?
O1 Al1 O2 97.1(3) . 6_564 ?
O1 Al1 O3 83.9(3) 6_564 . ?
O1 Al1 O3 95.0(3) 6_564 6_564 ?
O1 Al1 O3 83.9(3) . 6_564 ?
O1 Al1 O3 95.0(3) . . ?
O2 Al1 Bi01 126.6(2) 6_564 . ?
O2 Al1 Bi01 95.6(2) . . ?
O2 Al1 Bi01 126.6(2) . 6_564 ?
O2 Al1 Bi01 95.6(2) 6_564 6_564 ?
O2 Al1 Bi02 41.7(2) 6_564 6_564 ?
O2 Al1 Bi02 92.8(3) . 6_564 ?
O2 Al1 Bi02 92.8(3) 6_564 . ?
O2 Al1 Bi02 41.7(2) . . ?
O2 Al1 O2 86.2(5) 6_564 . ?
O3 Al1 Bi01 94.4(3) . 6_564 ?
O3 Al1 Bi01 94.4(3) 6_564 . ?
O3 Al1 Bi01 41.3(2) 6_564 6_564 ?
O3 Al1 Bi01 41.3(2) . . ?
O3 Al1 Bi02 126.3(2) 6_564 . ?
O3 Al1 Bi02 126.3(2) . 6_564 ?
O3 Al1 Bi02 94.9(2) 6_564 6_564 ?
O3 Al1 Bi02 94.9(2) . . ?
O3 Al1 O2 93.3(3) . . ?
O3 Al1 O2 93.3(3) 6_564 6_564 ?
O3 Al1 O2 167.8(3) 6_564 . ?
O3 Al1 O2 167.8(3) . 6_564 ?
O3 Al1 O3 89.7(5) . 6_564 ?
Bi02 O1 Bi01 156.1(3) . 6_564 ?
Al1 O1 Bi01 102.1(3) . 6_564 ?
Al1 O1 Bi02 101.6(3) . . ?
Bi03 O2 Bi02 119.4(3) . . ?
Al1 O2 Bi02 101.1(3) . . ?
Al1 O2 Bi03 139.4(4) . . ?
Bi04 O3 Bi01 119.0(3) . . ?
Al1 O3 Bi01 103.1(3) . . ?
Al1 O3 Bi04 137.8(4) . . ?
Bi02 O4 Bi04 129.2(3) . . ?
C9 O4 Bi02 109.1(6) . . ?
C9 O4 Bi04 117.6(7) . . ?
C1 O5 Bi03 119.9(7) . . ?
Bi01 O6 Bi03 129.4(3) . . ?
C3 O6 Bi01 117.7(7) . . ?
C3 O6 Bi03 110.7(7) . . ?
Bi01 O7 Bi04 97.8(3) . . ?
C22 O7 Bi01 127.1(7) . . ?
C22 O7 Bi04 134.8(7) . . ?
Bi04 O8 Bi01 123.4(3) . 6_564 ?
C5 O8 Bi01 122.2(7) . 6_564 ?
C5 O8 Bi04 113.3(7) . . ?
Bi03 O9 Bi02 126.7(3) . 6_564 ?
C6 O9 Bi02 121.7(6) . 6_564 ?
C6 O9 Bi03 111.3(6) . . ?
Bi03 O10 Bi02 97.3(2) . . ?
C2 O10 Bi02 141.8(6) . . ?
C2 O10 Bi03 120.3(6) . . ?
C16 O11 Bi04 102.1(7) . . ?
O5 C1 C19 120.5(10) . . ?
O5 C1 C27 118.0(10) . . ?
C19 C1 C27 121.5(12) . . ?
O10 C2 C4 121.5(10) . . ?
O10 C2 C20 118.0(11) . . ?
C4 C2 C20 120.5(10) . . ?
O6 C3 C14 120.4(10) . . ?
O6 C3 C31 118.4(10) . . ?
C14 C3 C31 121.1(10) . . ?
C2 C4 C18 119.3(11) . . ?
C2 C4 C23 122.0(10) . . ?
C18 C4 C23 118.5(11) . . ?
O8 C5 C11 121.8(11) . . ?
O8 C5 C34 119.7(11) . . ?
C11 C5 C34 118.5(12) . . ?
O9 C6 C15 120.6(11) . . ?
C7 C6 O9 119.1(11) . . ?
C7 C6 C15 120.2(11) . . ?
C6 C7 C8 122.1(10) . . ?
C6 C7 C33 120.4(12) . . ?
C33 C7 C8 117.4(11) . . ?
C7 C8 H8A 109.0 . . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C31 C8 C7 113.1(10) . . ?
C31 C8 H8A 109.0 . . ?
C31 C8 H8B 109.0 . . ?
O4 C9 C25 118.9(10) . . ?
C17 C9 O4 119.3(10) . . ?
C17 C9 C25 121.7(10) . . ?
H10A C10 H10B 107.7 . . ?
C20 C10 H10A 108.9 . . ?
C20 C10 H10B 108.9 . . ?
C20 C10 C25 113.6(10) . . ?
C25 C10 H10A 108.9 . . ?
C25 C10 H10B 108.9 . . ?
C5 C11 C28 119.2(12) . . ?
C51 C11 C5 121.7(13) . . ?
C51 C11 C28 119.1(13) . . ?
H12A C12 H12B 107.6 . . ?
C15 C12 H12A 108.6 . . ?
C15 C12 H12B 108.6 . . ?
C15 C12 C19 114.6(10) . . ?
C19 C12 H12A 108.6 . . ?
C19 C12 H12B 108.6 . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
C36 C13 H13A 109.3 . . ?
C36 C13 H13B 109.3 . . ?
C36 C13 C14 111.4(10) . . ?
C3 C14 C13 123.2(10) . . ?
C44 C14 C3 117.7(11) . . ?
C44 C14 C13 119.0(11) . . ?
C6 C15 C12 122.4(11) . . ?
C24 C15 C6 117.1(11) . . ?
C24 C15 C12 120.5(12) . . ?
O11 C16 C30 119.3(11) . . ?
O11 C16 C39 120.6(11) . . ?
C39 C16 C30 119.7(12) . . ?
C9 C17 C21 121.8(10) . . ?
C9 C17 C29 117.7(11) . . ?
C29 C17 C21 120.5(11) . . ?
C4 C18 H18 119.1 . . ?
C35 C18 C4 121.8(12) . . ?
C35 C18 H18 119.1 . . ?
C1 C19 C12 119.7(11) . . ?
C1 C19 C38 119.9(11) . . ?
C38 C19 C12 120.3(11) . . ?
C2 C20 C10 119.4(10) . . ?
C41 C20 C2 119.0(12) . . ?
C41 C20 C10 121.3(11) . . ?
C17 C21 H21A 108.8 . . ?
C17 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C34 C21 C17 113.6(10) . . ?
C34 C21 H21A 108.8 . . ?
C34 C21 H21B 108.8 . . ?
O7 C22 C32 118.7(11) . . ?
O7 C22 C36 119.1(11) . . ?
C36 C22 C32 122.3(11) . . ?
C4 C23 H23A 107.4 . . ?
C4 C23 H23B 107.4 . . ?
H23A C23 H23B 107.0 . . ?
C27 C23 C4 119.6(10) . . ?
C27 C23 H23A 107.4 . . ?
C27 C23 H23B 107.4 . . ?
C15 C24 H24 117.8 . . ?
C42 C24 C15 124.5(12) . . ?
C42 C24 H24 117.8 . . ?
C9 C25 C10 122.4(10) . . ?
C40 C25 C9 117.2(11) . . ?
C40 C25 C10 120.3(10) . . ?
H26A C26 H26B 107.5 . . ?
C32 C26 H26A 108.4 . . ?
C32 C26 H26B 108.4 . . ?
C39 C26 H26A 108.4 . . ?
C39 C26 H26B 108.4 . . ?
C39 C26 C32 115.5(11) . . ?
C1 C27 C23 121.6(11) . . ?
C53 C27 C1 117.7(11) . . ?
C53 C27 C23 120.6(10) . . ?
C11 C28 H28A 109.4 . . ?
C11 C28 H28B 109.4 . . ?
C11 C28 C30 111.2(11) . . ?
H28A C28 H28B 108.0 . . ?
C30 C28 H28A 109.4 . . ?
C30 C28 H28B 109.4 . . ?
C17 C29 H29 118.5 . . ?
C45 C29 C17 123.0(11) . . ?
C45 C29 H29 118.5 . . ?
C16 C30 C28 122.8(12) . . ?
C46 C30 C16 118.0(12) . . ?
C46 C30 C28 119.2(12) . . ?
C3 C31 C8 121.5(10) . . ?
C48 C31 C3 117.4(11) . . ?
C48 C31 C8 121.1(11) . . ?
C22 C32 C26 121.2(11) . . ?
C22 C32 C47 117.0(12) . . ?
C47 C32 C26 121.8(12) . . ?
C7 C33 H33 119.6 . . ?
C7 C33 C42 120.9(11) . . ?
C42 C33 H33 119.6 . . ?
C5 C34 C21 121.8(11) . . ?
C49 C34 C5 117.9(12) . . ?
C49 C34 C21 120.3(12) . . ?
C18 C35 C41 117.6(9) . . ?
C18 C35 C57 123.6(9) . . ?
C41 C35 C57 118.8(8) . . ?
C22 C36 C13 122.5(11) . . ?
C22 C36 C43 117.0(12) . . ?
C43 C36 C13 120.4(11) . . ?
C39 C37 H37 117.6 . . ?
C39 C37 C56 124.8(12) . . ?
C56 C37 H37 117.6 . . ?
C19 C38 H38 120.1 . . ?
C19 C38 C50 119.8(11) . . ?
C50 C38 H38 120.1 . . ?
C16 C39 C26 120.8(12) . . ?
C37 C39 C16 119.0(12) . . ?
C37 C39 C26 120.1(11) . . ?
C25 C40 H40 118.2 . . ?
C45 C40 C25 123.6(11) . . ?
C45 C40 H40 118.2 . . ?
C20 C41 C35 121.4(11) . . ?
C20 C41 H41 119.3 . . ?
C35 C41 H41 119.3 . . ?
C24 C42 C33 116.8(10) . . ?
C24 C42 C58 124.2(10) . . ?
C33 C42 C58 119.0(9) . . ?
C36 C43 H43 118.3 . . ?
C54 C43 C36 123.4(12) . . ?
C54 C43 H43 118.3 . . ?
C14 C44 H44 118.2 . . ?
C14 C44 C52 123.6(11) . . ?
C52 C44 H44 118.2 . . ?
C29 C45 C60 123.0(9) . . ?
C40 C45 C29 116.7(9) . . ?
C40 C45 C60 120.1(9) . . ?
C30 C46 H46 118.4 . . ?
C30 C46 C56 123.1(13) . . ?
C56 C46 H46 118.4 . . ?
C32 C47 H47 118.5 . . ?
C54 C47 C32 123.1(13) . . ?
C54 C47 H47 118.5 . . ?
C31 C48 H48 118.4 . . ?
C52 C48 C31 123.2(11) . . ?
C52 C48 H48 118.4 . . ?
C34 C49 H49 118.9 . . ?
C59 C49 C34 122.3(12) . . ?
C59 C49 H49 118.9 . . ?
C38 C50 C61 121.5(9) . . ?
C53 C50 C38 118.4(10) . . ?
C53 C50 C61 120.1(10) . . ?
C11 C51 H51 119.8 . . ?
C11 C51 C59 120.3(13) . . ?
C59 C51 H51 119.8 . . ?
C44 C52 C55 119.2(9) . . ?
C48 C52 C44 116.8(9) . . ?
C48 C52 C55 123.9(9) . . ?
C27 C53 H53 118.6 . . ?
C50 C53 C27 122.8(11) . . ?
C50 C53 H53 118.6 . . ?
C43 C54 C68 122.9(9) . . ?
C47 C54 C43 117.1(10) . . ?
C47 C54 C68 119.9(10) . . ?
C62 C55 C52 111.6(6) . . ?
C70 C55 C52 112.5(6) . . ?
C70 C55 C62 107.1(6) . . ?
C70 C55 C72 107.6(6) . . ?
C72 C55 C52 111.1(6) . . ?
C72 C55 C62 106.6(6) . . ?
C37 C56 C46 115.2(11) . . ?
C37 C56 C71 126.1(10) . . ?
C46 C56 C71 118.7(10) . . ?
C64 C57 C35 111.3(6) . . ?
C64 C57 C66 107.4(6) . . ?
C66 C57 C35 111.4(6) . . ?
C77 C57 C35 112.2(6) . . ?
C77 C57 C64 107.4(6) . . ?
C77 C57 C66 106.9(6) . . ?
C67 C58 C42 111.9(6) . . ?
C67 C58 C80 107.1(6) . . ?
C69 C58 C42 111.4(6) . . ?
C69 C58 C67 107.7(6) . . ?
C69 C58 C80 107.4(6) . . ?
C80 C58 C42 111.2(6) . . ?
C49 C59 C65 119.5(10) . . ?
C51 C59 C49 119.2(11) . . ?
C51 C59 C65 121.2(10) . . ?
C63 C60 C45 111.9(6) . . ?
C63 C60 C73 106.6(6) . . ?
C73 C60 C45 111.0(6) . . ?
C74 C60 C45 112.2(6) . . ?
C74 C60 C63 107.4(6) . . ?
C74 C60 C73 107.4(6) . . ?
C82 C61 C50 112.5(7) . . ?
C82 C61 C86 107.1(7) . . ?
C82 C61 C88 107.0(7) . . ?
C86 C61 C50 111.8(7) . . ?
C88 C61 C50 112.0(7) . . ?
C88 C61 C86 106.0(7) . . ?
C55 C62 H62A 109.5 . . ?
C55 C62 H62B 109.5 . . ?
C55 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C57 C64 H64A 109.5 . . ?
C57 C64 H64B 109.5 . . ?
C57 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C76 C65 C59 112.3(7) . . ?
C76 C65 C83 106.9(7) . . ?
C76 C65 C87 106.8(7) . . ?
C83 C65 C59 111.9(7) . . ?
C87 C65 C59 111.7(7) . . ?
C87 C65 C83 106.8(7) . . ?
C57 C66 H66A 109.5 . . ?
C57 C66 H66B 109.5 . . ?
C57 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C58 C67 H67A 109.5 . . ?
C58 C67 H67B 109.5 . . ?
C58 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C75 C68 C54 112.4(7) . . ?
C75 C68 C78 107.4(7) . . ?
C75 C68 C84 106.7(7) . . ?
C78 C68 C54 112.2(7) . . ?
C78 C68 C84 106.5(7) . . ?
C84 C68 C54 111.4(6) . . ?
C58 C69 H69A 109.5 . . ?
C58 C69 H69B 109.5 . . ?
C58 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C55 C70 H70A 109.5 . . ?
C55 C70 H70B 109.5 . . ?
C55 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C79 C71 C56 112.6(7) . . ?
C79 C71 C81 107.6(7) . . ?
C79 C71 C85 106.7(7) . . ?
C81 C71 C56 111.7(7) . . ?
C81 C71 C85 106.3(7) . . ?
C85 C71 C56 111.5(7) . . ?
C55 C72 H72A 109.5 . . ?
C55 C72 H72B 109.5 . . ?
C55 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C60 C73 H73A 109.5 . . ?
C60 C73 H73B 109.5 . . ?
C60 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C60 C74 H74A 109.5 . . ?
C60 C74 H74B 109.5 . . ?
C60 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C68 C75 H75A 109.5 . . ?
C68 C75 H75B 109.5 . . ?
C68 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C65 C76 H76A 109.5 . . ?
C65 C76 H76B 109.5 . . ?
C65 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C57 C77 H77A 109.5 . . ?
C57 C77 H77B 109.5 . . ?
C57 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C68 C78 H78A 109.5 . . ?
C68 C78 H78B 109.5 . . ?
C68 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C71 C79 H79A 109.5 . . ?
C71 C79 H79B 109.5 . . ?
C71 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C58 C80 H80A 109.5 . . ?
C58 C80 H80B 109.5 . . ?
C58 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C71 C81 H81A 109.5 . . ?
C71 C81 H81B 109.5 . . ?
C71 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C61 C82 H82A 109.5 . . ?
C61 C82 H82B 109.5 . . ?
C61 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C65 C83 H83A 109.5 . . ?
C65 C83 H83B 109.5 . . ?
C65 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C68 C84 H84A 109.5 . . ?
C68 C84 H84B 109.5 . . ?
C68 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C71 C85 H85A 109.5 . . ?
C71 C85 H85B 109.5 . . ?
C71 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C61 C86 H86A 109.5 . . ?
C61 C86 H86B 109.5 . . ?
C61 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C65 C87 H87A 109.5 . . ?
C65 C87 H87B 109.5 . . ?
C65 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C61 C88 H88A 109.5 . . ?
C61 C88 H88B 109.5 . . ?
C61 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?

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
Bi01 Al1 O1 Bi01 -92.1(4) . . . 6_564 ?
Bi01 Al1 O1 Bi02 -177.0(5) 6_564 . . . ?
Bi01 Al1 O1 Bi02 90.9(4) . . . . ?
Bi01 Al1 O3 Bi01 138.2(2) 6_564 . . . ?
Bi01 Al1 O3 Bi04 -46.6(6) 6_564 . . . ?
Bi01 Al1 O3 Bi04 175.2(8) . . . . ?
Bi01 O6 C3 C14 -95.2(12) . . . . ?
Bi01 O6 C3 C31 83.8(12) . . . . ?
Bi01 O7 C22 C32 -91.2(12) . . . . ?
Bi01 O7 C22 C36 88.5(13) . . . . ?
Bi01 O8 C5 C11 101.3(12) 6_564 . . . ?
Bi01 O8 C5 C34 -79.6(12) 6_564 . . . ?
Bi02 Al1 O1 Bi01 88.5(4) 6_564 . . 6_564 ?
Bi02 Al1 O1 Bi01 177.0(5) . . . 6_564 ?
Bi02 Al1 O1 Bi02 -88.5(4) 6_564 . . . ?
Bi02 Al1 O3 Bi01 -136.4(2) . . . . ?
Bi02 Al1 O3 Bi01 1.3(4) 6_564 . . . ?
Bi02 Al1 O3 Bi04 176.5(4) 6_564 . . . ?
Bi02 Al1 O3 Bi04 38.8(6) . . . . ?
Bi02 O4 C9 C17 78.2(12) . . . . ?
Bi02 O4 C9 C25 -98.7(11) . . . . ?
Bi02 O9 C6 C7 -81.8(11) 6_564 . . . ?
Bi02 O9 C6 C15 100.5(11) 6_564 . . . ?
Bi02 O10 C2 C4 -91.4(14) . . . . ?
Bi02 O10 C2 C20 88.0(14) . . . . ?
Bi03 O5 C1 C19 88.4(12) . . . . ?
Bi03 O5 C1 C27 -94.0(11) . . . . ?
Bi03 O6 C3 C14 100.0(11) . . . . ?
Bi03 O6 C3 C31 -81.0(11) . . . . ?
Bi03 O9 C6 C7 92.3(10) . . . . ?
Bi03 O9 C6 C15 -85.4(11) . . . . ?
Bi03 O10 C2 C4 77.9(12) . . . . ?
Bi03 O10 C2 C20 -102.7(10) . . . . ?
Bi04 O4 C9 C17 -81.2(12) . . . . ?
Bi04 O4 C9 C25 101.8(11) . . . . ?
Bi04 O7 C22 C32 80.6(14) . . . . ?
Bi04 O7 C22 C36 -99.8(13) . . . . ?
Bi04 O8 C5 C11 -90.4(12) . . . . ?
Bi04 O8 C5 C34 88.7(11) . . . . ?
Bi04 O11 C16 C30 82.8(12) . . . . ?
Bi04 O11 C16 C39 -90.2(12) . . . . ?
O1 Al1 O3 Bi01 2.1(3) 6_564 . . . ?
O1 Al1 O3 Bi01 -179.0(3) . . . . ?
O1 Al1 O3 Bi04 -3.8(6) . . . . ?
O1 Al1 O3 Bi04 177.3(6) 6_564 . . . ?
O2 Al1 O1 Bi01 176.0(3) . . . 6_564 ?
O2 Al1 O1 Bi01 90.6(3) 6_564 . . 6_564 ?
O2 Al1 O1 Bi02 -1.0(3) . . . . ?
O2 Al1 O1 Bi02 -86.4(3) 6_564 . . . ?
O2 Al1 O3 Bi01 -94.7(3) . . . . ?
O2 Al1 O3 Bi01 -7.2(18) 6_564 . . . ?
O2 Al1 O3 Bi04 80.5(6) . . . . ?
O2 Al1 O3 Bi04 168.1(14) 6_564 . . . ?
O3 Al1 O1 Bi01 -91.1(3) . . . 6_564 ?
O3 Al1 O1 Bi01 -2.0(3) 6_564 . . 6_564 ?
O3 Al1 O1 Bi02 -179.0(3) 6_564 . . . ?
O3 Al1 O1 Bi02 91.8(3) . . . . ?
O3 Al1 O3 Bi01 97.1(3) 6_564 . . . ?
O3 Al1 O3 Bi04 -87.6(6) 6_564 . . . ?
O4 C9 C17 C21 0.0(18) . . . . ?
O4 C9 C17 C29 -178.3(11) . . . . ?
O4 C9 C25 C10 1.6(18) . . . . ?
O4 C9 C25 C40 179.1(11) . . . . ?
O5 C1 C19 C12 1.6(18) . . . . ?
O5 C1 C19 C38 176.9(11) . . . . ?
O5 C1 C27 C23 -3.0(17) . . . . ?
O5 C1 C27 C53 -178.7(11) . . . . ?
O6 C3 C14 C13 5.1(18) . . . . ?
O6 C3 C14 C44 -177.3(11) . . . . ?
O6 C3 C31 C8 -2.3(18) . . . . ?
O6 C3 C31 C48 179.2(11) . . . . ?
O7 C22 C32 C26 2.5(18) . . . . ?
O7 C22 C32 C47 -177.0(11) . . . . ?
O7 C22 C36 C13 -6.0(18) . . . . ?
O7 C22 C36 C43 177.3(11) . . . . ?
O8 C5 C11 C28 1.4(18) . . . . ?
O8 C5 C11 C51 -178.2(12) . . . . ?
O8 C5 C34 C21 0.4(18) . . . . ?
O8 C5 C34 C49 179.2(11) . . . . ?
O9 C6 C7 C8 0.2(16) . . . . ?
O9 C6 C7 C33 177.7(10) . . . . ?
O9 C6 C15 C12 1.0(17) . . . . ?
O9 C6 C15 C24 -179.8(10) . . . . ?
O10 C2 C4 C18 -176.7(10) . . . . ?
O10 C2 C4 C23 8.1(17) . . . . ?
O10 C2 C20 C10 -8.5(15) . . . . ?
O10 C2 C20 C41 177.2(10) . . . . ?
O11 C16 C30 C28 9(2) . . . . ?
O11 C16 C30 C46 -169.0(12) . . . . ?
O11 C16 C39 C26 -14(2) . . . . ?
O11 C16 C39 C37 170.6(12) . . . . ?
C1 C19 C38 C50 1.5(19) . . . . ?
C1 C27 C53 C50 1.9(19) . . . . ?
C2 C4 C18 C35 0.4(18) . . . . ?
C2 C4 C23 C27 -96.4(14) . . . . ?
C2 C20 C41 C35 -1.4(17) . . . . ?
C3 C14 C44 C52 -1.9(19) . . . . ?
C3 C31 C48 C52 -2.2(19) . . . . ?
C4 C2 C20 C10 170.9(10) . . . . ?
C4 C2 C20 C41 -3.5(17) . . . . ?
C4 C18 C35 C41 -5.0(17) . . . . ?
C4 C18 C35 C57 176.1(9) . . . . ?
C4 C23 C27 C1 91.9(14) . . . . ?
C4 C23 C27 C53 -92.6(15) . . . . ?
C5 C11 C28 C30 88.7(14) . . . . ?
C5 C11 C51 C59 -4(2) . . . . ?
C5 C34 C49 C59 2(2) . . . . ?
C6 C7 C8 C31 -101.7(13) . . . . ?
C6 C7 C33 C42 3.2(18) . . . . ?
C6 C15 C24 C42 1.0(18) . . . . ?
C7 C6 C15 C12 -176.7(11) . . . . ?
C7 C6 C15 C24 2.5(17) . . . . ?
C7 C8 C31 C3 104.3(13) . . . . ?
C7 C8 C31 C48 -77.1(15) . . . . ?
C7 C33 C42 C24 0.2(17) . . . . ?
C7 C33 C42 C58 178.0(9) . . . . ?
C8 C7 C33 C42 -179.2(10) . . . . ?
C8 C31 C48 C52 179.3(12) . . . . ?
C9 C17 C21 C34 98.7(14) . . . . ?
C9 C17 C29 C45 1.1(19) . . . . ?
C9 C25 C40 C45 -2.8(19) . . . . ?
C10 C20 C41 C35 -175.6(10) . . . . ?
C10 C25 C40 C45 174.8(11) . . . . ?
C11 C5 C34 C21 179.5(11) . . . . ?
C11 C5 C34 C49 -1.7(18) . . . . ?
C11 C28 C30 C16 -108.1(15) . . . . ?
C11 C28 C30 C46 70.2(16) . . . . ?
C11 C51 C59 C49 4(2) . . . . ?
C11 C51 C59 C65 178.7(11) . . . . ?
C12 C15 C24 C42 -179.7(11) . . . . ?
C12 C19 C38 C50 176.9(11) . . . . ?
C13 C14 C44 C52 175.8(12) . . . . ?
C13 C36 C43 C54 -175.0(12) . . . . ?
C14 C3 C31 C8 176.7(11) . . . . ?
C14 C3 C31 C48 -1.9(18) . . . . ?
C14 C13 C36 C22 -89.8(14) . . . . ?
C14 C13 C36 C43 86.7(14) . . . . ?
C14 C44 C52 C48 -1.8(19) . . . . ?
C14 C44 C52 C55 -178.3(11) . . . . ?
C15 C6 C7 C8 177.9(10) . . . . ?
C15 C6 C7 C33 -4.6(17) . . . . ?
C15 C12 C19 C1 -94.6(14) . . . . ?
C15 C12 C19 C38 90.1(15) . . . . ?
C15 C24 C42 C33 -2.4(18) . . . . ?
C15 C24 C42 C58 180.0(10) . . . . ?
C16 C30 C46 C56 -1(2) . . . . ?
C17 C9 C25 C10 -175.3(11) . . . . ?
C17 C9 C25 C40 2.2(18) . . . . ?
C17 C21 C34 C5 -102.0(13) . . . . ?
C17 C21 C34 C49 79.2(14) . . . . ?
C17 C29 C45 C40 -1.6(19) . . . . ?
C17 C29 C45 C60 -177.0(10) . . . . ?
C18 C4 C23 C27 88.4(14) . . . . ?
C18 C35 C41 C20 5.5(17) . . . . ?
C18 C35 C57 C64 116.2(11) . . . . ?
C18 C35 C57 C66 -124.0(11) . . . . ?
C18 C35 C57 C77 -4.2(12) . . . . ?
C19 C1 C27 C23 174.5(11) . . . . ?
C19 C1 C27 C53 -1.2(18) . . . . ?
C19 C12 C15 C6 98.7(14) . . . . ?
C19 C12 C15 C24 -80.5(14) . . . . ?
C19 C38 C50 C53 -0.8(19) . . . . ?
C19 C38 C50 C61 -177.4(10) . . . . ?
C20 C2 C4 C18 3.9(17) . . . . ?
C20 C2 C4 C23 -171.3(10) . . . . ?
C20 C10 C25 C9 109.3(13) . . . . ?
C20 C10 C25 C40 -68.1(14) . . . . ?
C21 C17 C29 C45 -177.2(11) . . . . ?
C21 C34 C49 C59 -179.4(12) . . . . ?
C22 C32 C47 C54 -3(2) . . . . ?
C22 C36 C43 C54 2(2) . . . . ?
C23 C4 C18 C35 175.8(10) . . . . ?
C23 C27 C53 C50 -173.9(12) . . . . ?
C24 C42 C58 C67 -11.5(13) . . . . ?
C24 C42 C58 C69 109.0(12) . . . . ?
C24 C42 C58 C80 -131.2(11) . . . . ?
C25 C9 C17 C21 176.8(11) . . . . ?
C25 C9 C17 C29 -1.4(19) . . . . ?
C25 C10 C20 C2 -79.8(13) . . . . ?
C25 C10 C20 C41 94.4(13) . . . . ?
C25 C40 C45 C29 2.5(19) . . . . ?
C25 C40 C45 C60 178.1(10) . . . . ?
C26 C32 C47 C54 178.0(13) . . . . ?
C27 C1 C19 C12 -175.9(11) . . . . ?
C27 C1 C19 C38 -0.5(19) . . . . ?
C28 C11 C51 C59 176.7(12) . . . . ?
C28 C30 C46 C56 -179.8(12) . . . . ?
C29 C17 C21 C34 -83.1(15) . . . . ?
C29 C45 C60 C63 -140.7(12) . . . . ?
C29 C45 C60 C73 100.3(12) . . . . ?
C29 C45 C60 C74 -19.9(13) . . . . ?
C30 C16 C39 C26 173.3(12) . . . . ?
C30 C16 C39 C37 -2(2) . . . . ?
C30 C46 C56 C37 -3(2) . . . . ?
C30 C46 C56 C71 178.7(12) . . . . ?
C31 C3 C14 C13 -173.9(11) . . . . ?
C31 C3 C14 C44 3.8(19) . . . . ?
C31 C48 C52 C44 3.9(19) . . . . ?
C31 C48 C52 C55 -179.8(10) . . . . ?
C32 C22 C36 C13 173.6(12) . . . . ?
C32 C22 C36 C43 -3.0(19) . . . . ?
C32 C26 C39 C16 114.3(14) . . . . ?
C32 C26 C39 C37 -70.0(17) . . . . ?
C32 C47 C54 C43 1(2) . . . . ?
C32 C47 C54 C68 177.9(11) . . . . ?
C33 C7 C8 C31 80.8(13) . . . . ?
C33 C42 C58 C67 170.9(10) . . . . ?
C33 C42 C58 C69 -68.6(11) . . . . ?
C33 C42 C58 C80 51.2(12) . . . . ?
C34 C5 C11 C28 -177.7(11) . . . . ?
C34 C5 C11 C51 2.7(19) . . . . ?
C34 C49 C59 C51 -3(2) . . . . ?
C34 C49 C59 C65 -178.0(11) . . . . ?
C36 C13 C14 C3 97.7(14) . . . . ?
C36 C13 C14 C44 -79.9(14) . . . . ?
C36 C22 C32 C26 -177.1(12) . . . . ?
C36 C22 C32 C47 3.4(19) . . . . ?
C36 C43 C54 C47 -1(2) . . . . ?
C36 C43 C54 C68 -177.4(11) . . . . ?
C37 C56 C71 C79 -2.5(15) . . . . ?
C37 C56 C71 C81 118.7(14) . . . . ?
C37 C56 C71 C85 -122.4(14) . . . . ?
C38 C50 C53 C27 -1(2) . . . . ?
C38 C50 C61 C82 -19.0(14) . . . . ?
C38 C50 C61 C86 101.5(13) . . . . ?
C38 C50 C61 C88 -139.6(13) . . . . ?
C39 C16 C30 C28 -177.7(12) . . . . ?
C39 C16 C30 C46 4(2) . . . . ?
C39 C26 C32 C22 -82.6(15) . . . . ?
C39 C26 C32 C47 96.9(15) . . . . ?
C39 C37 C56 C46 5(2) . . . . ?
C39 C37 C56 C71 -176.9(12) . . . . ?
C40 C45 C60 C63 44.0(12) . . . . ?
C40 C45 C60 C73 -75.0(12) . . . . ?
C40 C45 C60 C74 164.8(11) . . . . ?
C41 C35 C57 C64 -62.6(11) . . . . ?
C41 C35 C57 C66 57.2(11) . . . . ?
C41 C35 C57 C77 176.9(10) . . . . ?
C43 C54 C68 C75 -23.9(15) . . . . ?
C43 C54 C68 C78 -145.0(13) . . . . ?
C43 C54 C68 C84 95.7(14) . . . . ?
C44 C52 C55 C62 -45.5(12) . . . . ?
C44 C52 C55 C70 -165.9(11) . . . . ?
C44 C52 C55 C72 73.4(12) . . . . ?
C46 C56 C71 C79 175.9(12) . . . . ?
C46 C56 C71 C81 -62.8(13) . . . . ?
C46 C56 C71 C85 56.0(13) . . . . ?
C47 C54 C68 C75 159.7(13) . . . . ?
C47 C54 C68 C78 38.6(14) . . . . ?
C47 C54 C68 C84 -80.7(14) . . . . ?
C48 C52 C55 C62 138.3(12) . . . . ?
C48 C52 C55 C70 17.9(13) . . . . ?
C48 C52 C55 C72 -102.8(12) . . . . ?
C49 C59 C65 C76 -144.4(13) . . . . ?
C49 C59 C65 C83 -24.2(14) . . . . ?
C49 C59 C65 C87 95.6(13) . . . . ?
C51 C11 C28 C30 -91.6(15) . . . . ?
C51 C59 C65 C76 40.4(14) . . . . ?
C51 C59 C65 C83 160.6(13) . . . . ?
C51 C59 C65 C87 -79.6(14) . . . . ?
C53 C50 C61 C82 164.5(12) . . . . ?
C53 C50 C61 C86 -75.0(13) . . . . ?
C53 C50 C61 C88 43.9(13) . . . . ?
C56 C37 C39 C16 -2(2) . . . . ?
C56 C37 C39 C26 -177.9(13) . . . . ?
C57 C35 C41 C20 -175.6(9) . . . . ?
C61 C50 C53 C27 175.7(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1_sq_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2236086'
loop_
_audit_author_name
_audit_author_address
'Baoshan Hou'
;Northeast Normal University
China
;
_audit_update_record             
;
2023-01-13 deposited with the CCDC.	2023-08-01 downloaded from the CCDC.
;
_audit_creation_date             2023-01-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C352 H416 Bi24 O55, 4(O)'
_chemical_formula_sum            'C352 H416 Bi24 O59'
_chemical_formula_weight         10606.34
_chemical_melting_point          ?
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      tetragonal
_space_group_IT_number           142
_space_group_name_H-M_alt        'I 41/a c d'
_space_group_name_Hall           '-I 4bd 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'-y+1/4, -x-1/4, z-1/4'
'y+1/4, x+1/4, z+1/4'

_cell_length_a                   35.3979(8)
_cell_length_b                   35.3979(8)
_cell_length_c                   67.034(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     83994(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9181
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      63.618
_cell_measurement_theta_min      2.824
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    19.745
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             39936
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0867
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       77
_diffrn_reflns_limit_l_min       -77
_diffrn_reflns_number            183395
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        63.865
_diffrn_reflns_theta_max         63.865
_diffrn_reflns_theta_min         2.823
_diffrn_ambient_temperature      290.56
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12354
_reflns_number_total             17336
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.919
_refine_diff_density_min         -1.116
_refine_diff_density_rms         0.230
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1004
_refine_ls_number_reflns         17336
_refine_ls_number_restraints     3313
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0566
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0996P)²+2645.0886P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1608
_refine_ls_wR_factor_ref         0.1886
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H5-H51C
 1.9 with sigma of 0.02
 C82-C77 \\sim C81-C77 \\sim C83-C77 \\sim C51-C39 \\sim C50-C39 \\sim C47-C39
\\sim C70-C61 \\sim C61-C55
 \\sim C72-C61 \\sim C79-C67 \\sim C75-C67 \\sim C78-C67 \\sim C64-C62 \\sim
C69-C62 \\sim C63-C62 \\sim C74-
 C60 \\sim C73-C60 \\sim C80-C60 \\sim C52-C45 \\sim C53-C45 \\sim C54-C45
\\sim C76-C59 \\sim C71-C59 ~
 C68-C59
 with sigma of 0.02
 C69-C64 \\sim C69-C63 \\sim C64-C63 \\sim C80-C73 \\sim C74-C73 \\sim C80-C74
\\sim C79-C75 \\sim C78-C75
 \\sim C79-C78 \\sim C54-C52 \\sim C53-C52 \\sim C54-C53 \\sim C70-C55 \\sim
C72-C55 \\sim C72-C70 \\sim C51-
 C50 \\sim C50-C47 \\sim C51-C47 \\sim C83-C82 \\sim C82-C81 \\sim C83-C81
\\sim C76-C71 \\sim C71-C68 ~
 C76-C68
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O1 \\sim O2 \\sim O3 \\sim O4 \\sim O5 \\sim O6 \\sim O7 \\sim O8 \\sim O9
\\sim O10 \\sim O11 \\sim O12 \\sim O13 \\sim O14 \\sim O16 \\sim C1 \\sim C2
\\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim
C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim
C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim
C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim
C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim
C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50 \\sim
C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57 \\sim C58 \\sim
C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65 \\sim C66 \\sim
C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim C73 \\sim C74 \\sim
C75 \\sim C76 \\sim C77 \\sim C78 \\sim C79 \\sim C80 \\sim C81 \\sim C82 \\sim
C83 \\sim C84 \\sim C85 \\sim C86 \\sim C87 \\sim O1W: within 3.8A with sigma
of 0.01 and sigma for terminal atoms of 0.03
4.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C17(H17A,H17B), C29(H29A,H29B), C36(H36A,H36B), C40(H40A,H40B),
 C85(H85A,H85B), C86(H86A,H86B), C88(H88A,H88B)
4.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C11(H11), C19(H19), C21(H21), C22(H22), C25(H25), C26(H26), C28(H28),
 C30(H30), C31(H31), C34(H34), C35(H35), C42(H42), C44(H44), C66(H66), C84(H84)
4.c Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,
 H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C63(H63A,
 H63B,H63C), C64(H64A,H64B,H64C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C),
 C70(H70A,H70B,H70C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C73(H73A,H73B,
 H73C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C76(H76A,H76B,H76C), C78(H78A,
 H78B,H78C), C79(H79A,H79B,H79C), C80(H80A,H80B,H80C), C81(H81A,H81B,H81C),
 C82(H82A,H82B,H82C), C83(H83A,H83B,H83C)
;
_atom_sites_solution_hydrogens   geom
_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
Bi1 Bi 0.50467(2) 0.19277(2) 0.64279(2) 0.04352(16) Uani 1 1 d . . . . .
Bi2 Bi 0.39600(2) 0.18832(2) 0.64948(2) 0.04206(16) Uani 1 1 d . . . . .
Bi3 Bi 0.49286(2) 0.19732(2) 0.56443(2) 0.04220(16) Uani 1 1 d . . . . .
Bi4 Bi 0.45704(2) 0.15146(2) 0.69029(2) 0.04422(16) Uani 1 1 d . . . . .
Bi5 Bi 0.45961(2) 0.13581(2) 0.60423(2) 0.04461(16) Uani 1 1 d . . . . .
Bi6 Bi 0.50577(2) 0.07982(2) 0.56755(2) 0.05408(19) Uani 1 1 d . . . . .
O1 O 0.500000 0.250000 0.57854(19) 0.046(3) Uani 1 2 d S TU P . .
O2 O 0.500000 0.250000 0.625000 0.048(3) Uani 1 4 d S TU P . .
O3 O 0.4875(4) 0.0632(3) 0.59762(17) 0.0681(15) Uani 1 1 d . U . . .
O4 O 0.4606(3) 0.1873(3) 0.58942(14) 0.0497(18) Uani 1 1 d . U . . .
O5 O 0.4293(3) 0.1970(3) 0.71766(16) 0.0634(19) Uani 1 1 d . U . . .
O6 O 0.4900(3) 0.1347(3) 0.66392(16) 0.0600(14) Uani 1 1 d . U . . .
O7 O 0.5651(3) 0.0803(3) 0.58221(17) 0.0679(18) Uani 1 1 d . U . . .
O8 O 0.4071(3) 0.1305(3) 0.67212(16) 0.0587(16) Uani 1 1 d . U . . .
O9 O 0.4459(3) 0.1839(3) 0.62879(15) 0.0589(19) Uani 1 1 d . U . . .
O10 O 0.5103(3) 0.1247(3) 0.53749(15) 0.0632(17) Uani 1 1 d . U . . .
O11 O 0.4427(3) 0.1977(3) 0.67178(14) 0.0488(18) Uani 1 1 d . U . . .
O12 O 0.5147(3) 0.1838(3) 0.69641(16) 0.0605(16) Uani 1 1 d . U . . .
O13 O 0.5082(3) 0.1317(3) 0.58116(14) 0.0523(18) Uani 1 1 d . U . . .
O14 O 0.4448(3) 0.0984(3) 0.56770(16) 0.0654(16) Uani 1 1 d . U . . .
O16 O 0.5100(3) 0.1462(3) 0.61974(15) 0.0573(18) Uani 1 1 d . U . . .
C1 C 0.4799(6) 0.0261(5) 0.5995(3) 0.0710(18) Uani 1 1 d . U . . .
C2 C 0.4223(6) 0.0736(5) 0.5586(3) 0.0677(19) Uani 1 1 d . U . . .
C3 C 0.5354(5) 0.0948(5) 0.5087(2) 0.065(2) Uani 1 1 d . U . . .
C4 C 0.3561(5) 0.0878(5) 0.6786(3) 0.066(2) Uani 1 1 d . U . . .
C5 C 0.5483(5) 0.1412(5) 0.7436(3) 0.069(2) Uani 1 1 d . U . . .
H5 H 0.545541 0.144869 0.757290 0.083 Uiso 1 1 calc DR . . . .
C6 C 0.4317(5) 0.1812(5) 0.7363(3) 0.066(2) Uani 1 1 d . U . . .
C7 C 0.6198(6) 0.0491(5) 0.5689(3) 0.073(2) Uani 1 1 d . U . . .
C8 C 0.5029(5) 0.0982(5) 0.6644(2) 0.0612(17) Uani 1 1 d . U . . .
C9 C 0.5019(5) 0.1945(5) 0.7395(3) 0.068(2) Uani 1 1 d . U . . .
H9A H 0.514220 0.206539 0.750768 0.082 Uiso 1 1 calc R . . . .
H9B H 0.496918 0.213762 0.729610 0.082 Uiso 1 1 calc R . . . .
C10 C 0.4152(5) 0.0766(5) 0.5380(3) 0.0678(19) Uani 1 1 d . U . . .
C11 C 0.4370(6) -0.0262(5) 0.5994(3) 0.076(2) Uani 1 1 d . U . . .
H11 H 0.412484 -0.035272 0.598249 0.092 Uiso 1 1 calc R . . . .
C12 C 0.4695(5) 0.0937(5) 0.5147(2) 0.0656(18) Uani 1 1 d . U . . .
C13 C 0.4822(5) 0.0689(5) 0.6571(3) 0.0620(18) Uani 1 1 d . U . . .
C14 C 0.5287(5) 0.0240(5) 0.6685(3) 0.067(2) Uani 1 1 d . U . . .
C15 C 0.5334(5) 0.1604(5) 0.7095(3) 0.0635(19) Uani 1 1 d . U . . .
C16 C 0.5086(6) 0.0018(5) 0.6041(3) 0.0737(19) Uani 1 1 d . U . . .
C17 C 0.4115(6) 0.0372(5) 0.5912(3) 0.072(2) Uani 1 1 d . U . . .
H17A H 0.415169 0.061746 0.597426 0.086 Uiso 1 1 calc R . . . .
H17B H 0.388598 0.026480 0.596809 0.086 Uiso 1 1 calc R . . . .
C18 C 0.5387(5) 0.0918(5) 0.6729(3) 0.0629(18) Uani 1 1 d . U . . .
C19 C 0.5020(6) -0.0374(5) 0.6066(3) 0.078(2) Uani 1 1 d . U . . .
H19 H 0.521624 -0.053487 0.610220 0.094 Uiso 1 1 calc R . . . .
C20 C 0.4660(6) -0.0514(5) 0.6037(3) 0.078(2) Uani 1 1 d . U . . .
C21 C 0.5521(5) 0.0539(5) 0.6749(3) 0.0662(19) Uani 1 1 d . U . . .
H21 H 0.575765 0.049032 0.680364 0.079 Uiso 1 1 calc R . . . .
C22 C 0.5296(6) 0.0734(5) 0.4913(3) 0.069(2) Uani 1 1 d . U . . .
H22 H 0.550303 0.067019 0.483468 0.082 Uiso 1 1 calc R . . . .
C23 C 0.5049(5) 0.1044(5) 0.5205(2) 0.063(2) Uani 1 1 d . U . . .
C24 C 0.5293(5) 0.1647(5) 0.7305(3) 0.066(2) Uani 1 1 d . U . . .
C25 C 0.3799(6) 0.0202(5) 0.5590(3) 0.075(2) Uani 1 1 d . U . . .
H25 H 0.366906 0.001985 0.566223 0.089 Uiso 1 1 calc R . . . .
C26 C 0.3899(6) 0.0513(5) 0.5285(3) 0.073(2) Uani 1 1 d . U . . .
H26 H 0.384941 0.054129 0.514987 0.088 Uiso 1 1 calc R . . . .
C27 C 0.3910(5) 0.0961(5) 0.6694(3) 0.065(2) Uani 1 1 d . U . . .
C28 C 0.4638(6) 0.0729(5) 0.4974(2) 0.069(2) Uani 1 1 d . U . . .
H28 H 0.439489 0.065980 0.493692 0.082 Uiso 1 1 calc R . . . .
C29 C 0.4335(5) 0.1062(5) 0.5261(3) 0.068(2) Uani 1 1 d . U . . .
H29A H 0.440099 0.126988 0.534845 0.081 Uiso 1 1 calc R . . . .
H29B H 0.415362 0.115745 0.516437 0.081 Uiso 1 1 calc R . . . .
C30 C 0.4660(5) 0.1627(5) 0.7656(3) 0.073(2) Uani 1 1 d . U . . .
H30 H 0.488697 0.162903 0.772597 0.087 Uiso 1 1 calc R . . . .
C31 C 0.4953(5) 0.0321(5) 0.6587(3) 0.0664(19) Uani 1 1 d . U . . .
H31 H 0.481379 0.012560 0.653076 0.080 Uiso 1 1 calc R . . . .
C32 C 0.4055(6) 0.0432(5) 0.5690(3) 0.0698(18) Uani 1 1 d . U . . .
C33 C 0.4437(6) 0.0126(5) 0.5968(3) 0.0713(18) Uani 1 1 d . U . . .
C34 C 0.3917(5) 0.0341(5) 0.6547(3) 0.069(2) Uani 1 1 d . U . . .
H34 H 0.403543 0.015929 0.646818 0.083 Uiso 1 1 calc R . . . .
C35 C 0.5998(6) -0.0164(5) 0.5897(3) 0.079(2) Uani 1 1 d . U . . .
H35 H 0.593788 -0.038085 0.596916 0.095 Uiso 1 1 calc R . . . .
C36 C 0.5479(6) 0.0170(5) 0.6082(3) 0.0745(19) Uani 1 1 d . U . . .
H36A H 0.545016 0.043148 0.612378 0.089 Uiso 1 1 calc R . . . .
H36B H 0.557793 0.003301 0.619601 0.089 Uiso 1 1 calc R . . . .
C37 C 0.6299(6) -0.0170(5) 0.5772(3) 0.082(2) Uani 1 1 d . U . . .
C38 C 0.3578(6) 0.0259(5) 0.6631(3) 0.073(2) Uani 1 1 d . U . . .
C39 C 0.5878(4) 0.0828(4) 0.7508(2) 0.075(3) Uani 1 1 d D U . . .
C40 C 0.4460(5) 0.0765(5) 0.6468(3) 0.0638(18) Uani 1 1 d . U . . .
H40A H 0.446102 0.062213 0.634429 0.077 Uiso 1 1 calc R . . . .
H40B H 0.445659 0.103016 0.643190 0.077 Uiso 1 1 calc R . . . .
C41 C 0.4948(6) 0.0620(5) 0.4855(3) 0.068(2) Uani 1 1 d . U . . .
C42 C 0.6402(6) 0.0159(5) 0.5670(3) 0.080(2) Uani 1 1 d . U . . .
H42 H 0.661258 0.015474 0.558783 0.096 Uiso 1 1 calc R . . . .
C43 C 0.5869(6) 0.0481(5) 0.5813(3) 0.073(2) Uani 1 1 d . U . . .
C44 C 0.3404(6) 0.0525(5) 0.6753(3) 0.071(2) Uani 1 1 d . U . . .
H44 H 0.317704 0.046323 0.681468 0.085 Uiso 1 1 calc R . . . .
C45 C 0.3390(5) -0.0138(5) 0.6579(3) 0.084(3) Uani 1 1 d D U . . .
C46 C 0.5709(5) 0.1128(5) 0.7369(3) 0.070(2) Uani 1 1 d . U . . .
C47 C 0.6223(5) 0.0660(6) 0.7425(3) 0.121(6) Uani 1 1 d D U . . .
H47A H 0.618687 0.060748 0.728606 0.181 Uiso 1 1 calc GR . . . .
H47B H 0.627866 0.042868 0.749445 0.181 Uiso 1 1 calc GR . . . .
H47C H 0.643028 0.083238 0.744119 0.181 Uiso 1 1 calc GR . . . .
C48 C 0.3979(5) 0.1686(5) 0.7455(3) 0.067(2) Uani 1 1 d . U . . .
C49 C 0.4088(5) 0.0679(5) 0.6574(3) 0.0649(18) Uani 1 1 d . U . . .
C50 C 0.5624(5) 0.0511(6) 0.7553(3) 0.116(6) Uani 1 1 d D U . . .
H50A H 0.539052 0.060596 0.760557 0.174 Uiso 1 1 calc GR . . . .
H50B H 0.574084 0.034854 0.765021 0.174 Uiso 1 1 calc GR . . . .
H50C H 0.557567 0.036996 0.743352 0.174 Uiso 1 1 calc GR . . . .
C51 C 0.5976(6) 0.1005(6) 0.7699(3) 0.125(6) Uani 1 1 d D U . . .
H51A H 0.619614 0.115967 0.768281 0.188 Uiso 1 1 calc GR . . . .
H51B H 0.602573 0.081211 0.779644 0.188 Uiso 1 1 calc GR . . . .
H51C H 0.576853 0.115852 0.774368 0.188 Uiso 1 1 calc DGR . . . .
C52 C 0.2988(5) -0.0164(7) 0.6631(3) 0.126(6) Uani 1 1 d D U . . .
H52A H 0.296221 -0.017804 0.677318 0.189 Uiso 1 1 calc GR . . . .
H52B H 0.288113 -0.038588 0.657115 0.189 Uiso 1 1 calc GR . . . .
H52C H 0.285824 0.005590 0.658235 0.189 Uiso 1 1 calc GR . . . .
C53 C 0.3427(7) -0.0268(7) 0.6370(3) 0.143(7) Uani 1 1 d D U . . .
H53A H 0.330612 -0.009064 0.628240 0.214 Uiso 1 1 calc GR . . . .
H53B H 0.330867 -0.051118 0.635572 0.214 Uiso 1 1 calc GR . . . .
H53C H 0.368944 -0.028823 0.633564 0.214 Uiso 1 1 calc GR . . . .
C54 C 0.3592(6) -0.0423(6) 0.6697(3) 0.131(6) Uani 1 1 d D U . . .
H54A H 0.385261 -0.035119 0.670945 0.196 Uiso 1 1 calc GR . . . .
H54B H 0.357494 -0.066380 0.663237 0.196 Uiso 1 1 calc GR . . . .
H54C H 0.348048 -0.043876 0.682752 0.196 Uiso 1 1 calc GR . . . .
C55 C 0.5191(6) -0.0458(6) 0.6621(3) 0.106(5) Uani 1 1 d D U . . .
H55A H 0.531276 -0.069950 0.662960 0.160 Uiso 1 1 calc GR . . . .
H55B H 0.515648 -0.039149 0.648322 0.160 Uiso 1 1 calc GR . . . .
H55C H 0.494978 -0.046928 0.668592 0.160 Uiso 1 1 calc GR . . . .
C56 C 0.3730(6) 0.0233(5) 0.5387(3) 0.076(2) Uani 1 1 d . U . . .
C57 C 0.4650(5) 0.1785(5) 0.7464(3) 0.0673(19) Uani 1 1 d . U . . .
C58 C 0.4351(6) 0.1473(6) 0.7743(3) 0.075(2) Uani 1 1 d . U . . .
C59 C 0.4571(5) -0.0947(5) 0.6068(2) 0.088(3) Uani 1 1 d D U . . .
C60 C 0.3458(5) -0.0048(5) 0.5280(2) 0.087(3) Uani 1 1 d D U . . .
C61 C 0.5429(5) -0.0169(4) 0.6720(2) 0.075(3) Uani 1 1 d D U . . .
C62 C 0.4878(4) 0.0396(4) 0.4660(2) 0.074(3) Uani 1 1 d D U . . .
C63 C 0.4687(6) 0.0634(5) 0.4508(3) 0.118(6) Uani 1 1 d D U . . .
H63A H 0.487050 0.078967 0.444214 0.177 Uiso 1 1 calc GR . . . .
H63B H 0.450281 0.079220 0.457249 0.177 Uiso 1 1 calc GR . . . .
H63C H 0.456356 0.047549 0.441220 0.177 Uiso 1 1 calc GR . . . .
C64 C 0.5226(5) 0.0253(6) 0.4572(3) 0.108(5) Uani 1 1 d D U . . .
H64A H 0.516666 0.007212 0.446992 0.162 Uiso 1 1 calc GR . . . .
H64B H 0.537682 0.013425 0.467314 0.162 Uiso 1 1 calc GR . . . .
H64C H 0.536522 0.045898 0.451424 0.162 Uiso 1 1 calc GR . . . .
C65 C 0.5776(6) 0.0162(5) 0.5922(3) 0.074(2) Uani 1 1 d . U . . .
C66 C 0.4004(6) 0.1514(5) 0.7635(3) 0.075(2) Uani 1 1 d . U . . .
H66 H 0.378459 0.141675 0.769169 0.089 Uiso 1 1 calc R . . . .
C67 C 0.6544(5) -0.0543(5) 0.5756(3) 0.093(3) Uani 1 1 d D U . . .
C68 C 0.4849(6) -0.1183(7) 0.5964(3) 0.131(6) Uani 1 1 d D U . . .
H68A H 0.482145 -0.144053 0.600586 0.196 Uiso 1 1 calc GR . . . .
H68B H 0.509896 -0.109600 0.599499 0.196 Uiso 1 1 calc GR . . . .
H68C H 0.480766 -0.116551 0.582270 0.196 Uiso 1 1 calc GR . . . .
C69 C 0.4622(6) 0.0078(5) 0.4699(3) 0.113(5) Uani 1 1 d D U . . .
H69A H 0.444647 0.014585 0.480187 0.169 Uiso 1 1 calc GR . . . .
H69B H 0.476579 -0.013824 0.474061 0.169 Uiso 1 1 calc GR . . . .
H69C H 0.448572 0.001708 0.457908 0.169 Uiso 1 1 calc GR . . . .
C70 C 0.5424(6) -0.0250(6) 0.6934(2) 0.112(5) Uani 1 1 d D U . . .
H70A H 0.545899 -0.051648 0.695445 0.168 Uiso 1 1 calc GR . . . .
H70B H 0.518636 -0.017372 0.698917 0.168 Uiso 1 1 calc GR . . . .
H70C H 0.562490 -0.011433 0.699827 0.168 Uiso 1 1 calc GR . . . .
C71 C 0.4193(5) -0.1075(7) 0.6007(3) 0.138(6) Uani 1 1 d D U . . .
H71A H 0.420163 -0.115928 0.587090 0.208 Uiso 1 1 calc GR . . . .
H71B H 0.401732 -0.087039 0.601905 0.208 Uiso 1 1 calc GR . . . .
H71C H 0.411453 -0.128035 0.609111 0.208 Uiso 1 1 calc GR . . . .
C72 C 0.5818(5) -0.0235(6) 0.6648(3) 0.114(6) Uani 1 1 d D U . . .
H72A H 0.599007 -0.022648 0.675819 0.172 Uiso 1 1 calc GR . . . .
H72B H 0.588484 -0.004359 0.655258 0.172 Uiso 1 1 calc GR . . . .
H72C H 0.583186 -0.047894 0.658516 0.172 Uiso 1 1 calc GR . . . .
C73 C 0.3536(6) -0.0439(5) 0.5336(3) 0.118(6) Uani 1 1 d D U . . .
H73A H 0.348655 -0.047204 0.547613 0.177 Uiso 1 1 calc GR . . . .
H73B H 0.379565 -0.049646 0.530915 0.177 Uiso 1 1 calc GR . . . .
H73C H 0.337622 -0.060532 0.526086 0.177 Uiso 1 1 calc GR . . . .
C74 C 0.3066(5) 0.0039(6) 0.5340(3) 0.124(6) Uani 1 1 d D U . . .
H74A H 0.292550 -0.019209 0.535264 0.186 Uiso 1 1 calc GR . . . .
H74B H 0.294999 0.019502 0.523978 0.186 Uiso 1 1 calc GR . . . .
H74C H 0.306694 0.016971 0.546494 0.186 Uiso 1 1 calc GR . . . .
C75 C 0.6308(6) -0.0878(6) 0.5728(4) 0.129(6) Uani 1 1 d D U . . .
H75A H 0.605187 -0.080179 0.570317 0.194 Uiso 1 1 calc GR . . . .
H75B H 0.631770 -0.103180 0.584542 0.194 Uiso 1 1 calc GR . . . .
H75C H 0.639964 -0.102029 0.561568 0.194 Uiso 1 1 calc GR . . . .
C76 C 0.4604(7) -0.1039(6) 0.6282(2) 0.119(5) Uani 1 1 d D U . . .
H76A H 0.463225 -0.130707 0.629810 0.178 Uiso 1 1 calc GR . . . .
H76B H 0.438024 -0.095680 0.635075 0.178 Uiso 1 1 calc GR . . . .
H76C H 0.482019 -0.091298 0.633727 0.178 Uiso 1 1 calc GR . . . .
C77 C 0.4365(5) 0.1271(5) 0.7948(3) 0.088(3) Uani 1 1 d D U . . .
C78 C 0.6815(7) -0.0524(6) 0.5592(3) 0.131(6) Uani 1 1 d D U . . .
H78A H 0.690150 -0.077382 0.555997 0.197 Uiso 1 1 calc GR . . . .
H78B H 0.702674 -0.037082 0.563090 0.197 Uiso 1 1 calc GR . . . .
H78C H 0.669631 -0.041427 0.547689 0.197 Uiso 1 1 calc GR . . . .
C79 C 0.6759(7) -0.0604(7) 0.5942(3) 0.137(6) Uani 1 1 d D U . . .
H79A H 0.662347 -0.049633 0.605200 0.205 Uiso 1 1 calc GR . . . .
H79B H 0.700222 -0.048629 0.593091 0.205 Uiso 1 1 calc GR . . . .
H79C H 0.679093 -0.087056 0.596357 0.205 Uiso 1 1 calc GR . . . .
C80 C 0.3481(7) -0.0015(6) 0.5065(2) 0.127(6) Uani 1 1 d D U . . .
H80A H 0.373062 -0.008112 0.502126 0.191 Uiso 1 1 calc GR . . . .
H80B H 0.342573 0.023998 0.502584 0.191 Uiso 1 1 calc GR . . . .
H80C H 0.330083 -0.018291 0.500406 0.191 Uiso 1 1 calc GR . . . .
C81 C 0.4036(5) 0.1345(7) 0.8075(3) 0.129(6) Uani 1 1 d D U . . .
H81A H 0.407599 0.123173 0.820358 0.193 Uiso 1 1 calc GR . . . .
H81B H 0.381454 0.123891 0.801486 0.193 Uiso 1 1 calc GR . . . .
H81C H 0.400396 0.161269 0.809055 0.193 Uiso 1 1 calc GR . . . .
C82 C 0.4702(6) 0.1379(7) 0.8064(4) 0.141(6) Uani 1 1 d D U . . .
H82A H 0.478697 0.162417 0.802228 0.212 Uiso 1 1 calc GR . . . .
H82B H 0.489926 0.119728 0.804130 0.212 Uiso 1 1 calc GR . . . .
H82C H 0.464021 0.138473 0.820311 0.212 Uiso 1 1 calc GR . . . .
C83 C 0.4388(7) 0.0858(5) 0.7921(4) 0.138(6) Uani 1 1 d D U . . .
H83A H 0.439711 0.073782 0.804953 0.207 Uiso 1 1 calc GR . . . .
H83B H 0.461260 0.079649 0.784758 0.207 Uiso 1 1 calc GR . . . .
H83C H 0.417049 0.077070 0.784936 0.207 Uiso 1 1 calc GR . . . .
C84 C 0.5754(5) 0.1090(5) 0.7167(3) 0.0670(19) Uani 1 1 d . U . . .
H84 H 0.591291 0.090089 0.711987 0.080 Uiso 1 1 calc R . . . .
C85 C 0.5640(5) 0.1239(5) 0.6807(3) 0.064(2) Uani 1 1 d . U . . .
H85A H 0.558671 0.146783 0.673213 0.077 Uiso 1 1 calc R . . . .
H85B H 0.590273 0.117335 0.678429 0.077 Uiso 1 1 calc R . . . .
C86 C 0.5740(5) 0.1103(5) 0.5136(2) 0.065(2) Uani 1 1 d . U . . .
H86A H 0.576487 0.112363 0.527991 0.078 Uiso 1 1 calc R . . . .
H86B H 0.593057 0.092612 0.508989 0.078 Uiso 1 1 calc R . . . .
C87 C 0.5577(5) 0.1315(5) 0.7034(3) 0.0645(18) Uani 1 1 d . U . . .
C88 C 0.3351(5) 0.1146(5) 0.6904(2) 0.066(5) Uani 1 1 d . . . . .
H88A H 0.351557 0.135705 0.693534 0.079 Uiso 1 1 calc R . . . .
H88B H 0.328397 0.102617 0.702967 0.079 Uiso 1 1 calc R . . . .
O1W O 0.3721(4) 0.1338(4) 0.61850(18) 0.082(3) Uani 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
Bi1 Bi5 3.6458(8) . ?
Bi1 O2 2.3567(5) . ?
Bi1 O4 2.459(10) 20_657 ?
Bi1 O6 2.549(10) . ?
Bi1 O9 2.613(11) 20_657 ?
Bi1 O9 2.304(11) . ?
Bi1 O16 2.267(10) . ?
Bi2 Bi5 3.6396(8) 27_566 ?
Bi2 O7 2.633(11) 27_566 ?
Bi2 O8 2.577(10) . ?
Bi2 O9 2.250(11) . ?
Bi2 O11 2.254(10) . ?
Bi2 O13 2.349(10) 27_566 ?
Bi2 O16 2.237(10) 27_566 ?
Bi3 Bi5 3.6391(8) . ?
Bi3 O1 2.106(6) . ?
Bi3 O4 2.058(9) . ?
Bi3 O11 2.304(10) 20_657 ?
Bi3 O12 2.591(11) 27_566 ?
Bi3 O13 2.638(10) . ?
Bi4 O5 2.632(11) . ?
Bi4 O6 2.200(11) . ?
Bi4 O8 2.271(11) . ?
Bi4 O11 2.116(9) . ?
Bi4 O12 2.375(11) . ?
Bi5 Bi2 3.6394(8) 20_657 ?
Bi5 Bi6 3.5559(8) . ?
Bi5 O4 2.075(10) . ?
Bi5 O9 2.418(11) . ?
Bi5 O13 2.319(10) . ?
Bi5 O16 2.098(11) . ?
Bi6 O3 2.197(12) . ?
Bi6 O7 2.320(12) . ?
Bi6 O10 2.572(11) . ?
Bi6 O13 2.051(9) . ?
Bi6 O14 2.257(12) . ?
O1 Bi3 2.106(6) 10_554 ?
O2 Bi1 2.3567(5) 10_554 ?
O2 Bi1 2.3567(5) 20_657 ?
O2 Bi1 2.3567(5) 27_566 ?
O3 C1 1.35(2) . ?
O4 Bi1 2.459(9) 27_566 ?
O5 C6 1.371(18) . ?
O6 C8 1.370(19) . ?
O7 Bi2 2.632(11) 20_657 ?
O7 C43 1.38(2) . ?
O8 C27 1.36(2) . ?
O9 Bi1 2.613(11) 27_566 ?
O10 C23 1.362(18) . ?
O11 Bi3 2.304(10) 27_566 ?
O12 Bi3 2.591(11) 20_657 ?
O12 C15 1.377(19) . ?
O13 Bi2 2.349(10) 20_657 ?
O14 C2 1.329(19) . ?
O16 Bi2 2.237(10) 20_657 ?
C1 C16 1.37(3) . ?
C1 C33 1.38(3) . ?
C2 C10 1.41(2) . ?
C2 C32 1.41(2) . ?
C3 C22 1.41(2) . ?
C3 C23 1.38(2) . ?
C3 C86 1.51(2) . ?
C4 C27 1.41(2) . ?
C4 C44 1.39(2) . ?
C4 C88 1.44(2) . ?
C5 H5 0.9300 . ?
C5 C24 1.39(2) . ?
C5 C46 1.36(2) . ?
C6 C48 1.42(2) . ?
C6 C57 1.36(2) . ?
C7 C42 1.38(2) . ?
C7 C43 1.43(3) . ?
C7 C88 1.52(3) 20_657 ?
C8 C13 1.36(2) . ?
C8 C18 1.41(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C24 1.56(2) . ?
C9 C57 1.50(2) . ?
C10 C26 1.41(2) . ?
C10 C29 1.47(2) . ?
C11 H11 0.9300 . ?
C11 C20 1.39(3) . ?
C11 C33 1.40(2) . ?
C12 C23 1.36(2) . ?
C12 C28 1.39(2) . ?
C12 C29 1.55(2) . ?
C13 C31 1.39(2) . ?
C13 C40 1.48(2) . ?
C14 C21 1.41(2) . ?
C14 C31 1.38(2) . ?
C14 C61 1.55(2) . ?
C15 C24 1.42(2) . ?
C15 C87 1.40(2) . ?
C16 C19 1.42(3) . ?
C16 C36 1.52(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C32 1.52(2) . ?
C17 C33 1.48(3) . ?
C18 C21 1.43(2) . ?
C18 C85 1.54(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.38(3) . ?
C20 C59 1.58(2) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C22 C41 1.35(2) . ?
C25 H25 0.9300 . ?
C25 C32 1.39(2) . ?
C25 C56 1.39(2) . ?
C26 H26 0.9300 . ?
C26 C56 1.34(2) . ?
C27 C49 1.43(2) . ?
C28 H28 0.9300 . ?
C28 C41 1.41(2) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30 0.9300 . ?
C30 C57 1.40(2) . ?
C30 C58 1.36(3) . ?
C31 H31 0.9300 . ?
C34 H34 0.9300 . ?
C34 C38 1.36(2) . ?
C34 C49 1.35(2) . ?
C35 H35 0.9300 . ?
C35 C37 1.36(3) . ?
C35 C65 1.40(3) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C65 1.51(3) . ?
C37 C42 1.40(3) . ?
C37 C67 1.58(2) . ?
C38 C44 1.39(3) . ?
C38 C45 1.59(2) . ?
C39 C46 1.54(2) . ?
C39 C47 1.468(13) . ?
C39 C50 1.472(13) . ?
C39 C51 1.467(13) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C49 1.53(2) . ?
C41 C62 1.55(2) . ?
C42 H42 0.9300 . ?
C43 C65 1.39(3) . ?
C44 H44 0.9300 . ?
C45 C52 1.468(14) . ?
C45 C53 1.479(14) . ?
C45 C54 1.469(14) . ?
C46 C84 1.37(2) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 C66 1.36(2) . ?
C48 C86 1.49(2) 27_566 ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C55 C61 1.482(13) . ?
C56 C60 1.56(2) . ?
C58 C66 1.43(3) . ?
C58 C77 1.55(2) . ?
C59 C68 1.466(14) . ?
C59 C71 1.471(14) . ?
C59 C76 1.475(14) . ?
C60 C73 1.460(13) . ?
C60 C74 1.475(14) . ?
C60 C80 1.452(13) . ?
C61 C70 1.465(13) . ?
C61 C72 1.477(13) . ?
C62 C63 1.486(13) . ?
C62 C64 1.458(13) . ?
C62 C69 1.469(13) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C66 H66 0.9300 . ?
C67 C75 1.463(14) . ?
C67 C78 1.461(14) . ?
C67 C79 1.478(14) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 C81 1.465(13) . ?
C77 C82 1.476(14) . ?
C77 C83 1.477(14) . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C84 H84 0.9300 . ?
C84 C87 1.35(2) . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C85 C87 1.56(2) . ?
C86 C48 1.49(2) 20_657 ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C88 C7 1.52(3) 27_566 ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?

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
O2 Bi1 Bi5 94.923(18) . . ?
O2 Bi1 O4 94.8(2) . 20_657 ?
O2 Bi1 O6 163.7(2) . . ?
O2 Bi1 O9 75.0(2) . 20_657 ?
O4 Bi1 Bi5 148.4(2) 20_657 . ?
O4 Bi1 O6 96.2(4) 20_657 . ?
O4 Bi1 O9 64.1(3) 20_657 20_657 ?
O6 Bi1 Bi5 81.9(3) . . ?
O6 Bi1 O9 120.7(3) . 20_657 ?
O9 Bi1 Bi5 40.6(3) . . ?
O9 Bi1 Bi5 89.7(2) 20_657 . ?
O9 Bi1 O2 81.2(3) . . ?
O9 Bi1 O4 170.9(4) . 20_657 ?
O9 Bi1 O6 86.2(4) . . ?
O9 Bi1 O9 122.09(15) . 20_657 ?
O16 Bi1 Bi5 31.9(3) . . ?
O16 Bi1 O2 106.6(3) . . ?
O16 Bi1 O4 116.6(4) . 20_657 ?
O16 Bi1 O6 79.0(4) . . ?
O16 Bi1 O9 65.4(4) . 20_657 ?
O16 Bi1 O9 72.5(4) . . ?
O7 Bi2 Bi5 89.5(3) 27_566 27_566 ?
O8 Bi2 Bi5 147.5(2) . 27_566 ?
O8 Bi2 O7 79.8(4) . 27_566 ?
O9 Bi2 Bi5 96.0(3) . 27_566 ?
O9 Bi2 O7 167.7(4) . 27_566 ?
O9 Bi2 O8 100.9(4) . . ?
O9 Bi2 O11 81.0(4) . . ?
O9 Bi2 O13 124.4(4) . 27_566 ?
O11 Bi2 Bi5 88.4(2) . 27_566 ?
O11 Bi2 O7 110.2(4) . 27_566 ?
O11 Bi2 O8 67.3(3) . . ?
O11 Bi2 O13 71.0(3) . 27_566 ?
O13 Bi2 Bi5 38.5(2) 27_566 27_566 ?
O13 Bi2 O7 65.7(4) 27_566 27_566 ?
O13 Bi2 O8 110.3(3) 27_566 . ?
O16 Bi2 Bi5 31.7(3) 27_566 27_566 ?
O16 Bi2 O7 108.0(4) 27_566 27_566 ?
O16 Bi2 O8 170.9(4) 27_566 . ?
O16 Bi2 O9 72.5(4) 27_566 . ?
O16 Bi2 O11 105.0(4) 27_566 . ?
O16 Bi2 O13 70.2(4) 27_566 27_566 ?
O1 Bi3 Bi5 103.8(3) . . ?
O1 Bi3 O11 76.8(3) . 20_657 ?
O1 Bi3 O12 76.3(3) . 27_566 ?
O1 Bi3 O13 124.4(4) . . ?
O4 Bi3 Bi5 28.4(3) . . ?
O4 Bi3 O1 81.6(4) . . ?
O4 Bi3 O11 99.7(4) . 20_657 ?
O4 Bi3 O12 82.5(4) . 27_566 ?
O4 Bi3 O13 67.4(3) . . ?
O11 Bi3 Bi5 87.7(2) 20_657 . ?
O11 Bi3 O12 152.4(3) 20_657 27_566 ?
O11 Bi3 O13 65.1(3) 20_657 . ?
O12 Bi3 Bi5 104.8(2) 27_566 . ?
O12 Bi3 O13 138.0(3) 27_566 . ?
O13 Bi3 Bi5 39.4(2) . . ?
O6 Bi4 O5 157.4(4) . . ?
O6 Bi4 O8 83.9(4) . . ?
O6 Bi4 O12 79.2(4) . . ?
O8 Bi4 O5 106.4(4) . . ?
O8 Bi4 O12 156.7(4) . . ?
O11 Bi4 O5 81.1(3) . . ?
O11 Bi4 O6 82.2(4) . . ?
O11 Bi4 O8 75.6(4) . . ?
O11 Bi4 O12 86.3(4) . . ?
O12 Bi4 O5 84.6(4) . . ?
Bi2 Bi5 Bi1 63.859(16) 20_657 . ?
Bi3 Bi5 Bi1 92.725(18) . . ?
Bi3 Bi5 Bi2 64.508(15) . 20_657 ?
Bi6 Bi5 Bi1 126.69(2) . . ?
Bi6 Bi5 Bi2 63.370(17) . 20_657 ?
Bi6 Bi5 Bi3 71.213(17) . . ?
O4 Bi5 Bi1 81.2(3) . . ?
O4 Bi5 Bi2 82.1(3) . 20_657 ?
O4 Bi5 Bi3 28.2(3) . . ?
O4 Bi5 Bi6 98.7(3) . . ?
O4 Bi5 O9 73.2(4) . . ?
O4 Bi5 O13 74.0(4) . . ?
O4 Bi5 O16 93.9(4) . . ?
O9 Bi5 Bi1 38.3(3) . . ?
O9 Bi5 Bi2 100.2(3) . 20_657 ?
O9 Bi5 Bi3 98.2(3) . . ?
O9 Bi5 Bi6 162.9(3) . . ?
O13 Bi5 Bi1 100.6(2) . . ?
O13 Bi5 Bi2 39.1(2) . 20_657 ?
O13 Bi5 Bi3 46.3(2) . . ?
O13 Bi5 Bi6 33.1(2) . . ?
O13 Bi5 O9 130.4(4) . . ?
O16 Bi5 Bi1 34.8(3) . . ?
O16 Bi5 Bi2 34.1(3) . 20_657 ?
O16 Bi5 Bi3 89.0(3) . . ?
O16 Bi5 Bi6 92.9(3) . . ?
O16 Bi5 O9 73.1(4) . . ?
O16 Bi5 O13 73.2(4) . . ?
O3 Bi6 Bi5 51.6(3) . . ?
O3 Bi6 O7 83.1(4) . . ?
O3 Bi6 O10 154.5(4) . . ?
O3 Bi6 O14 78.0(4) . . ?
O7 Bi6 Bi5 96.9(3) . . ?
O7 Bi6 O10 105.7(4) . . ?
O10 Bi6 Bi5 103.0(2) . . ?
O13 Bi6 Bi5 38.1(3) . . ?
O13 Bi6 O3 81.0(4) . . ?
O13 Bi6 O7 76.5(4) . . ?
O13 Bi6 O10 78.1(4) . . ?
O13 Bi6 O14 77.2(4) . . ?
O14 Bi6 Bi5 52.8(3) . . ?
O14 Bi6 O7 149.6(4) . . ?
O14 Bi6 O10 83.3(4) . . ?
Bi3 O1 Bi3 126.6(6) . 10_554 ?
Bi1 O2 Bi1 119.18(3) . 10_554 ?
Bi1 O2 Bi1 104.846(13) 10_554 20_657 ?
Bi1 O2 Bi1 119.18(3) 27_566 20_657 ?
Bi1 O2 Bi1 104.846(13) 27_566 10_554 ?
Bi1 O2 Bi1 104.844(12) . 20_657 ?
Bi1 O2 Bi1 104.845(13) . 27_566 ?
C1 O3 Bi6 113.9(10) . . ?
Bi3 O4 Bi1 113.1(4) . 27_566 ?
Bi3 O4 Bi5 123.4(5) . . ?
Bi5 O4 Bi1 119.8(4) . 27_566 ?
C6 O5 Bi4 111.3(10) . . ?
Bi4 O6 Bi1 109.7(4) . . ?
C8 O6 Bi1 135.0(10) . . ?
C8 O6 Bi4 114.2(9) . . ?
Bi6 O7 Bi2 99.3(4) . 20_657 ?
C43 O7 Bi2 141.2(11) . 20_657 ?
C43 O7 Bi6 118.7(10) . . ?
Bi4 O8 Bi2 100.1(4) . . ?
C27 O8 Bi2 124.7(10) . . ?
C27 O8 Bi4 133.7(10) . . ?
Bi1 O9 Bi1 98.7(4) . 27_566 ?
Bi1 O9 Bi5 101.0(4) . . ?
Bi2 O9 Bi1 116.6(4) . . ?
Bi2 O9 Bi1 104.5(4) . 27_566 ?
Bi2 O9 Bi5 128.7(5) . . ?
Bi5 O9 Bi1 102.5(4) . 27_566 ?
C23 O10 Bi6 108.8(9) . . ?
Bi2 O11 Bi3 116.9(4) . 27_566 ?
Bi4 O11 Bi2 116.8(4) . . ?
Bi4 O11 Bi3 117.0(4) . 27_566 ?
Bi4 O12 Bi3 141.8(5) . 20_657 ?
C15 O12 Bi3 114.5(10) . 20_657 ?
C15 O12 Bi4 103.5(9) . . ?
Bi2 O13 Bi3 102.2(3) 20_657 . ?
Bi5 O13 Bi2 102.5(4) . 20_657 ?
Bi5 O13 Bi3 94.3(4) . . ?
Bi6 O13 Bi2 118.2(5) . 20_657 ?
Bi6 O13 Bi3 126.2(4) . . ?
Bi6 O13 Bi5 108.8(4) . . ?
C2 O14 Bi6 112.2(11) . . ?
Bi2 O16 Bi1 117.6(5) 20_657 . ?
Bi5 O16 Bi1 113.2(5) . . ?
Bi5 O16 Bi2 114.1(4) . 20_657 ?
O3 C1 C16 119.1(18) . . ?
O3 C1 C33 120.8(18) . . ?
C16 C1 C33 120.1(18) . . ?
O14 C2 C10 120.4(16) . . ?
O14 C2 C32 122.1(16) . . ?
C10 C2 C32 117.5(16) . . ?
C22 C3 C86 120.5(16) . . ?
C23 C3 C22 119.5(17) . . ?
C23 C3 C86 119.6(15) . . ?
C27 C4 C88 123.7(16) . . ?
C44 C4 C27 117.9(18) . . ?
C44 C4 C88 118.4(17) . . ?
C24 C5 H5 119.5 . . ?
C46 C5 H5 119.5 . . ?
C46 C5 C24 121.0(18) . . ?
O5 C6 C48 118.0(15) . . ?
C57 C6 O5 122.5(16) . . ?
C57 C6 C48 119.4(15) . . ?
C42 C7 C43 117.1(19) . . ?
C42 C7 C88 119.0(18) . 20_657 ?
C43 C7 C88 123.7(16) . 20_657 ?
O6 C8 C18 117.6(16) . . ?
C13 C8 O6 122.0(16) . . ?
C13 C8 C18 120.4(16) . . ?
H9A C9 H9B 107.6 . . ?
C24 C9 H9A 108.7 . . ?
C24 C9 H9B 108.7 . . ?
C57 C9 H9A 108.7 . . ?
C57 C9 H9B 108.7 . . ?
C57 C9 C24 114.1(15) . . ?
C2 C10 C29 120.4(16) . . ?
C26 C10 C2 120.4(17) . . ?
C26 C10 C29 119.1(16) . . ?
C20 C11 H11 119.0 . . ?
C20 C11 C33 122(2) . . ?
C33 C11 H11 119.0 . . ?
C23 C12 C28 121.0(17) . . ?
C23 C12 C29 122.5(15) . . ?
C28 C12 C29 116.4(17) . . ?
C8 C13 C31 120.4(17) . . ?
C8 C13 C40 119.8(16) . . ?
C31 C13 C40 119.7(17) . . ?
C21 C14 C61 117.6(16) . . ?
C31 C14 C21 119.4(17) . . ?
C31 C14 C61 122.9(16) . . ?
O12 C15 C24 121.1(15) . . ?
O12 C15 C87 123.2(16) . . ?
C87 C15 C24 115.8(16) . . ?
C1 C16 C19 121(2) . . ?
C1 C16 C36 119.8(17) . . ?
C19 C16 C36 118.6(19) . . ?
H17A C17 H17B 107.4 . . ?
C32 C17 H17A 108.3 . . ?
C32 C17 H17B 108.3 . . ?
C33 C17 H17A 108.3 . . ?
C33 C17 H17B 108.3 . . ?
C33 C17 C32 115.9(16) . . ?
C8 C18 C21 119.4(17) . . ?
C8 C18 C85 122.7(15) . . ?
C21 C18 C85 117.8(16) . . ?
C16 C19 H19 120.5 . . ?
C20 C19 C16 119(2) . . ?
C20 C19 H19 120.5 . . ?
C11 C20 C59 120.4(18) . . ?
C19 C20 C11 118.7(19) . . ?
C19 C20 C59 120.8(18) . . ?
C14 C21 C18 118.6(17) . . ?
C14 C21 H21 120.7 . . ?
C18 C21 H21 120.7 . . ?
C3 C22 H22 118.9 . . ?
C41 C22 C3 122.1(18) . . ?
C41 C22 H22 118.9 . . ?
O10 C23 C3 119.9(16) . . ?
O10 C23 C12 120.8(16) . . ?
C12 C23 C3 119.3(15) . . ?
C5 C24 C9 117.3(16) . . ?
C5 C24 C15 121.0(17) . . ?
C15 C24 C9 121.6(15) . . ?
C32 C25 H25 118.6 . . ?
C56 C25 H25 118.6 . . ?
C56 C25 C32 122.8(18) . . ?
C10 C26 H26 119.3 . . ?
C56 C26 C10 121.3(18) . . ?
C56 C26 H26 119.3 . . ?
O8 C27 C4 119.7(16) . . ?
O8 C27 C49 121.2(16) . . ?
C4 C27 C49 119.2(16) . . ?
C12 C28 H28 119.8 . . ?
C12 C28 C41 120.4(18) . . ?
C41 C28 H28 119.8 . . ?
C10 C29 C12 115.2(16) . . ?
C10 C29 H29A 108.5 . . ?
C10 C29 H29B 108.5 . . ?
C12 C29 H29A 108.5 . . ?
C12 C29 H29B 108.5 . . ?
H29A C29 H29B 107.5 . . ?
C57 C30 H30 118.8 . . ?
C58 C30 H30 118.8 . . ?
C58 C30 C57 122.3(19) . . ?
C13 C31 H31 119.4 . . ?
C14 C31 C13 121.2(18) . . ?
C14 C31 H31 119.4 . . ?
C2 C32 C17 121.8(16) . . ?
C25 C32 C2 119.0(17) . . ?
C25 C32 C17 118.9(16) . . ?
C1 C33 C11 118.6(19) . . ?
C1 C33 C17 122.9(17) . . ?
C11 C33 C17 118.5(18) . . ?
C38 C34 H34 119.1 . . ?
C49 C34 H34 119.1 . . ?
C49 C34 C38 121.8(19) . . ?
C37 C35 H35 119.2 . . ?
C37 C35 C65 122(2) . . ?
C65 C35 H35 119.2 . . ?
C16 C36 H36A 107.3 . . ?
C16 C36 H36B 107.3 . . ?
H36A C36 H36B 106.9 . . ?
C65 C36 C16 120.1(16) . . ?
C65 C36 H36A 107.3 . . ?
C65 C36 H36B 107.3 . . ?
C35 C37 C42 119.5(19) . . ?
C35 C37 C67 119.1(18) . . ?
C42 C37 C67 121.2(19) . . ?
C34 C38 C44 119.5(18) . . ?
C34 C38 C45 117.7(17) . . ?
C44 C38 C45 122.9(17) . . ?
C47 C39 C46 112.1(15) . . ?
C47 C39 C50 106.0(11) . . ?
C50 C39 C46 114.4(15) . . ?
C51 C39 C46 109.2(16) . . ?
C51 C39 C47 108.0(12) . . ?
C51 C39 C50 106.8(11) . . ?
C13 C40 H40A 107.5 . . ?
C13 C40 H40B 107.5 . . ?
C13 C40 C49 119.4(14) . . ?
H40A C40 H40B 107.0 . . ?
C49 C40 H40A 107.5 . . ?
C49 C40 H40B 107.5 . . ?
C22 C41 C28 117.6(16) . . ?
C22 C41 C62 122.8(16) . . ?
C28 C41 C62 119.5(16) . . ?
C7 C42 C37 122(2) . . ?
C7 C42 H42 119.0 . . ?
C37 C42 H42 119.0 . . ?
O7 C43 C7 117.5(17) . . ?
O7 C43 C65 121.3(18) . . ?
C65 C43 C7 121.2(18) . . ?
C4 C44 C38 121.9(18) . . ?
C4 C44 H44 119.1 . . ?
C38 C44 H44 119.1 . . ?
C52 C45 C38 113.9(16) . . ?
C52 C45 C53 107.0(12) . . ?
C52 C45 C54 107.5(12) . . ?
C53 C45 C38 116.6(16) . . ?
C54 C45 C38 106.4(16) . . ?
C54 C45 C53 104.8(12) . . ?
C5 C46 C39 122.4(16) . . ?
C5 C46 C84 118.1(17) . . ?
C84 C46 C39 119.1(16) . . ?
C39 C47 H47A 109.5 . . ?
C39 C47 H47B 109.5 . . ?
C39 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C6 C48 C86 121.5(15) . 27_566 ?
C66 C48 C6 118.2(17) . . ?
C66 C48 C86 120.2(17) . 27_566 ?
C27 C49 C40 120.3(16) . . ?
C34 C49 C27 119.8(17) . . ?
C34 C49 C40 119.9(17) . . ?
C39 C50 H50A 109.5 . . ?
C39 C50 H50B 109.5 . . ?
C39 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C39 C51 H51A 109.5 . . ?
C39 C51 H51B 109.5 . . ?
C39 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C45 C52 H52A 109.5 . . ?
C45 C52 H52B 109.5 . . ?
C45 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C45 C53 H53A 109.5 . . ?
C45 C53 H53B 109.5 . . ?
C45 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C45 C54 H54A 109.5 . . ?
C45 C54 H54B 109.5 . . ?
C45 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C61 C55 H55A 109.5 . . ?
C61 C55 H55B 109.5 . . ?
C61 C55 H55C 109.5 . . ?
C25 C56 C60 120.6(17) . . ?
C26 C56 C25 118.6(18) . . ?
C26 C56 C60 120.8(17) . . ?
C6 C57 C9 125.0(16) . . ?
C6 C57 C30 120.5(17) . . ?
C30 C57 C9 114.3(17) . . ?
C30 C58 C66 115.7(17) . . ?
C30 C58 C77 122.9(17) . . ?
C66 C58 C77 121.5(17) . . ?
C68 C59 C20 110.8(16) . . ?
C68 C59 C71 107.5(12) . . ?
C68 C59 C76 106.6(12) . . ?
C71 C59 C20 116.3(17) . . ?
C71 C59 C76 106.0(12) . . ?
C76 C59 C20 109.2(15) . . ?
C73 C60 C56 111.6(16) . . ?
C73 C60 C74 107.8(12) . . ?
C74 C60 C56 108.9(16) . . ?
C80 C60 C56 111.8(16) . . ?
C80 C60 C73 108.8(12) . . ?
C80 C60 C74 107.8(12) . . ?
C55 C61 C14 113.1(15) . . ?
C70 C61 C14 109.1(15) . . ?
C70 C61 C55 107.1(11) . . ?
C70 C61 C72 107.4(12) . . ?
C72 C61 C14 113.7(15) . . ?
C72 C61 C55 105.9(11) . . ?
C63 C62 C41 111.0(15) . . ?
C64 C62 C41 112.6(15) . . ?
C64 C62 C63 107.7(11) . . ?
C64 C62 C69 109.2(11) . . ?
C69 C62 C41 110.1(14) . . ?
C69 C62 C63 106.0(11) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C35 C65 C36 119.4(18) . . ?
C43 C65 C35 118.5(19) . . ?
C43 C65 C36 121.7(17) . . ?
C48 C66 C58 123.5(18) . . ?
C48 C66 H66 118.2 . . ?
C58 C66 H66 118.2 . . ?
C75 C67 C37 111.8(17) . . ?
C75 C67 C79 106.5(12) . . ?
C78 C67 C37 112.0(17) . . ?
C78 C67 C75 108.4(12) . . ?
C78 C67 C79 107.6(12) . . ?
C79 C67 C37 110.3(16) . . ?
C59 C68 H68A 109.5 . . ?
C59 C68 H68B 109.5 . . ?
C59 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C62 C69 H69A 109.5 . . ?
C62 C69 H69B 109.5 . . ?
C62 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C61 C70 H70A 109.5 . . ?
C61 C70 H70B 109.5 . . ?
C61 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C59 C71 H71A 109.5 . . ?
C59 C71 H71B 109.5 . . ?
C59 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C61 C72 H72A 109.5 . . ?
C61 C72 H72B 109.5 . . ?
C61 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C60 C73 H73A 109.5 . . ?
C60 C73 H73B 109.5 . . ?
C60 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C60 C74 H74A 109.5 . . ?
C60 C74 H74B 109.5 . . ?
C60 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C67 C75 H75A 109.5 . . ?
C67 C75 H75B 109.5 . . ?
C67 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C59 C76 H76A 109.5 . . ?
C59 C76 H76B 109.5 . . ?
C59 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C81 C77 C58 114.2(16) . . ?
C81 C77 C82 106.8(12) . . ?
C81 C77 C83 106.9(12) . . ?
C82 C77 C58 112.0(17) . . ?
C82 C77 C83 105.8(12) . . ?
C83 C77 C58 110.7(17) . . ?
C67 C78 H78A 109.5 . . ?
C67 C78 H78B 109.5 . . ?
C67 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C67 C79 H79A 109.5 . . ?
C67 C79 H79B 109.5 . . ?
C67 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C60 C80 H80A 109.5 . . ?
C60 C80 H80B 109.5 . . ?
C60 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C77 C81 H81A 109.5 . . ?
C77 C81 H81B 109.5 . . ?
C77 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C77 C82 H82A 109.5 . . ?
C77 C82 H82B 109.5 . . ?
C77 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C77 C83 H83A 109.5 . . ?
C77 C83 H83B 109.5 . . ?
C77 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C46 C84 H84 118.6 . . ?
C87 C84 C46 122.8(18) . . ?
C87 C84 H84 118.6 . . ?
C18 C85 H85A 109.2 . . ?
C18 C85 H85B 109.2 . . ?
C18 C85 C87 112.0(14) . . ?
H85A C85 H85B 107.9 . . ?
C87 C85 H85A 109.2 . . ?
C87 C85 H85B 109.2 . . ?
C3 C86 H86A 108.9 . . ?
C3 C86 H86B 108.9 . . ?
C48 C86 C3 113.3(16) 20_657 . ?
C48 C86 H86A 108.9 20_657 . ?
C48 C86 H86B 108.9 20_657 . ?
H86A C86 H86B 107.7 . . ?
C15 C87 C85 120.2(15) . . ?
C84 C87 C15 121.3(17) . . ?
C84 C87 C85 118.4(16) . . ?
C4 C88 C7 116.2(15) . 27_566 ?
C4 C88 H88A 108.2 . . ?
C4 C88 H88B 108.2 . . ?
C7 C88 H88A 108.2 27_566 . ?
C7 C88 H88B 108.2 27_566 . ?
H88A C88 H88B 107.4 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1_sq_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2236085'
loop_
_audit_author_name
_audit_author_address
'Baoshan Hou'
;Northeast Normal University
China
;
_audit_update_record             
;
2023-01-13 deposited with the CCDC.	2023-08-01 downloaded from the CCDC.
;
_audit_creation_date             2023-01-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C264 H312 Bi20 N O47'
_chemical_formula_sum            'C264 H312 Bi20 N O47'
_chemical_formula_weight         8430.73
_chemical_melting_point          ?
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'
N N 0.0311 0.0180 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.208(2)
_cell_length_b                   37.888(4)
_cell_length_c                   44.949(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.421(4)
_cell_angle_gamma                90
_cell_volume                     37197(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9743
_cell_measurement_temperature    290.56
_cell_measurement_theta_max      63.996
_cell_measurement_theta_min      3.072
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    18.543
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             15756
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            297755
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        64.136
_diffrn_reflns_theta_max         64.136
_diffrn_reflns_theta_min         2.023
_diffrn_ambient_temperature      290.56
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                51876
_reflns_number_total             61522
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         3.262
_refine_diff_density_min         -6.544
_refine_diff_density_rms         0.242
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3049
_refine_ls_number_reflns         61522
_refine_ls_number_restraints     11897
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0638
_refine_ls_restrained_S_all      0.984
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0826P)²+860.1859P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1712
_refine_ls_wR_factor_ref         0.1794
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N71-O46
 1.5 with sigma of 0.01
 H21D-H163
 1.8 with sigma of 0.02
 H26H-H252
 1.8 with sigma of 0.02
 H21P-H56
 1.8 with sigma of 0.02
 HA-H117
 1.8 with sigma of 0.02
 C190-C179 \\sim C195-C190 \\sim C206-C190 \\sim C230-C191 \\sim C191-C181
\\sim C248-C191 \\sim C93-
 C240 \\sim C93-C239 \\sim C93-C256 \\sim C244-C224 \\sim C224-C209 \\sim
C254-C224 \\sim C91-C169 ~
 C91-C188 \\sim C91-C220 \\sim C237-C168 \\sim C241-C168 \\sim C226-C168 \\sim
C89-C218 \\sim C89-C233
 \\sim C89-C235 \\sim C255-C147 \\sim C227-C147 \\sim C262-C147 \\sim C234-C194
\\sim C243-C194 \\sim C259-
 C194 \\sim C251-C192 \\sim C205-C192 \\sim C225-C192 \\sim C223-C214 \\sim
C242-C214 \\sim C253-C214 ~
 C94-C236 \\sim C94-C204 \\sim C95-C94 \\sim C187-C142 \\sim C166-C142 \\sim
C167-C142 \\sim C258-C118
 \\sim C264-C118 \\sim C228-C118 \\sim C189-C160 \\sim C215-C160 \\sim
C212-C160 \\sim C238-C213 \\sim C229-
 C213 \\sim C221-C213 \\sim C265-C197 \\sim C257-C197 \\sim C261-C197 \\sim
C260-C217 \\sim C263-C217 ~
 C90-C217 \\sim C222-C186 \\sim C232-C186 \\sim C199-C186 \\sim C266-C170 \\sim
C216-C170 \\sim C185-
 C170 \\sim C231-C148 \\sim C201-C148 \\sim C203-C148 \\sim C250-C136 \\sim
C246-C136 \\sim C198-C136 ~
 C247-C146 \\sim C245-C146 \\sim C249-C146 \\sim C211-C155 \\sim C210-C155
\\sim C202-C155
 with sigma of 0.02
 C254-C209 \\sim C254-C244 \\sim C244-C209 \\sim C256-C240 \\sim C256-C239
\\sim C240-C239 \\sim C206-
 C179 \\sim C195-C179 \\sim C206-C195 \\sim C230-C181 \\sim C248-C181 \\sim
C248-C230 \\sim C220-C169 ~
 C188-C169 \\sim C220-C188 \\sim C235-C218 \\sim C233-C218 \\sim C235-C233
\\sim C249-C245 \\sim C249-
 C247 \\sim C247-C245 \\sim C250-C246 \\sim C250-C198 \\sim C246-C198 \\sim
C222-C199 \\sim C232-C222 ~
 C232-C199 \\sim C231-C201 \\sim C203-C201 \\sim C231-C203 \\sim C265-C257
\\sim C261-C257 \\sim C265-
 C261 \\sim C229-C221 \\sim C238-C229 \\sim C238-C221 \\sim C215-C212 \\sim
C215-C189 \\sim C212-C189 ~
 C264-C258 \\sim C258-C228 \\sim C264-C228 \\sim C210-C202 \\sim C211-C210
\\sim C211-C202 \\sim C187-
 C167 \\sim C187-C166 \\sim C167-C166 \\sim C237-C226 \\sim C241-C237 \\sim
C241-C226 \\sim C259-C234 ~
 C259-C243 \\sim C243-C234 \\sim C225-C205 \\sim C251-C205 \\sim C251-C225
\\sim C266-C185 \\sim C216-
 C185 \\sim C266-C216 \\sim C263-C260 \\sim C90-C263 \\sim C90-C260 \\sim
C255-C227 \\sim C262-C255 ~
 C262-C227 \\sim C242-C223 \\sim C253-C223 \\sim C253-C242 \\sim C236-C204
\\sim C95-C204 \\sim C95-C236
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41
\\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C267 \\sim C47 \\sim C48 \\sim
C49 \\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim
C57 \\sim C58 \\sim C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim
C65 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C72 \\sim C73 \\sim C74 \\sim
C75 \\sim C76 \\sim C77 \\sim C78 \\sim C79 \\sim C80 \\sim C81 \\sim C82 \\sim
C83 \\sim C84 \\sim C85 \\sim C86 \\sim C87 \\sim C88 \\sim C89 \\sim C90 \\sim
C91 \\sim C92 \\sim C93 \\sim C94 \\sim C95 \\sim C96 \\sim C97 \\sim C98 \\sim
C99 \\sim C100 \\sim C101 \\sim C102 \\sim C103 \\sim C104 \\sim C105 \\sim
C106 \\sim C107 \\sim C108 \\sim C109 \\sim C110 \\sim C111 \\sim C112 \\sim
C113 \\sim C114 \\sim C115 \\sim C116 \\sim C117 \\sim C118 \\sim C119 \\sim
C120 \\sim C121 \\sim C122 \\sim C123 \\sim C124 \\sim C125 \\sim C126 \\sim
C127 \\sim C128 \\sim C129 \\sim C130 \\sim C131 \\sim C132 \\sim C133 \\sim
C134 \\sim C135 \\sim C136 \\sim C137 \\sim C138 \\sim C139 \\sim C140 \\sim
C141 \\sim C142 \\sim C143 \\sim C144 \\sim C145 \\sim C146 \\sim C147 \\sim
C148 \\sim C149 \\sim C150 \\sim C151 \\sim C152 \\sim C153 \\sim C154 \\sim
C155 \\sim C156 \\sim C157 \\sim C158 \\sim C159 \\sim C160 \\sim C161 \\sim
C162 \\sim C163 \\sim C164 \\sim C165 \\sim C166 \\sim C167 \\sim C168 \\sim
C169 \\sim C170 \\sim C171 \\sim C172 \\sim C173 \\sim C174 \\sim C175 \\sim
C176 \\sim C177 \\sim C178 \\sim C179 \\sim C180 \\sim C181 \\sim C182 \\sim
C183 \\sim C184 \\sim C185 \\sim C186 \\sim C187 \\sim C188 \\sim C189 \\sim
C190 \\sim C191 \\sim C192 \\sim C193 \\sim C194 \\sim C195 \\sim C196 \\sim
C197 \\sim C198 \\sim C199 \\sim C200 \\sim C201 \\sim C202 \\sim C203 \\sim
C204 \\sim C205 \\sim C206 \\sim C207 \\sim C208 \\sim C209 \\sim C210 \\sim
C211 \\sim C212 \\sim C213 \\sim C214 \\sim C215 \\sim C216 \\sim C217 \\sim
C218 \\sim C219 \\sim C220 \\sim C221 \\sim C222 \\sim C223 \\sim C224 \\sim
C225 \\sim C226 \\sim C227 \\sim C228 \\sim C229 \\sim C230 \\sim C231 \\sim
C232 \\sim C233 \\sim C234 \\sim C235 \\sim C236 \\sim C237 \\sim C238 \\sim
C239 \\sim C240 \\sim C241 \\sim C242 \\sim C243 \\sim C244 \\sim C245 \\sim
C246 \\sim C247 \\sim C248 \\sim C249 \\sim C250 \\sim C251 \\sim C252 \\sim
C253 \\sim C254 \\sim C255 \\sim C256 \\sim C257 \\sim C258 \\sim C259 \\sim
C260 \\sim C261 \\sim C262 \\sim C263 \\sim C264 \\sim C265 \\sim C266: within
3.8A with sigma of 0.01 and sigma for terminal atoms of 0.03
Uanis(N71) \\sim Ueq, Uanis(O46) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.005
4.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C11(H11A,H11B), C25(H25A,H25B), C34(H34A,H34B), C38(H38A,H38B),
 C53(H53A,H53B), C57(H57A,H57B), C65(H65A,H65B), C69(H69A,H69B), C104(H10A,
 H10B), C105(H10C,H10D), C107(H10E,H10F), C111(H11C,H11D), C113(H11E,H11F),
 C121(H12A,H12B), C122(H12C,H12D), C127(H12E,H12F), C132(H13A,H13B), C134(H13C,
 H13D), C153(H15A,H15B), C156(H15C,H15D), C159(H15E,H15F), C177(H17A,H17B),
 C200(H20A,H20B)
4.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C26(H26), C36(H36), C40(H40), C44(H44), C47(H47), C50(H50),
 C52(H52), C55(H55), C56(H56), C60(H60), C67(H67), C68(H68), C74(H74), C77(H77),
  C78(H78), C80(H80), C82(H82), C83(H83), C86(H86), C88(H88), C98(H98),
 C102(H102), C112(H112), C114(H114), C116(H116), C117(H117), C124(H124),
 C125(H125), C128(H128), C130(H130), C131(H131), C133(H133), C140(H140),
 C141(H141), C144(H144), C150(H150), C154(H154), C157(H157), C163(H163),
 C164(H164), C174(H174), C176(H176), C178(H178), C193(H193), C208(H208),
 C219(H219), C252(H252)
4.c Fitted hexagon refined as free rotating group:
 C171(C172,C173,C174,C175,C176)
4.d Idealised Me refined as rotating group:
 C90(H90A,H90B,H90C), C95(H95A,H95B,H95C), C166(H16A,H16B,H16C), C167(H16D,
 H16E,H16F), C169(H16G,H16H,H16I), C179(H17C,H17D,H17E), C181(H18A,H18B,H18C),
 C185(H18D,H18E,H18F), C187(H18G,H18H,H18I), C188(H18J,H18K,H18L), C189(H18M,
 H18N,H18O), C195(H19A,H19B,H19C), C198(H19D,H19E,H19F), C199(H19G,H19H,H19I),
 C201(H20C,H20D,H20E), C202(H20F,H20G,H20H), C203(H20I,H20J,H20K), C204(H20L,
 H20M,H20N), C205(H20O,H20P,H20Q), C206(H20R,H20S,H20T), C209(H20U,H20V,H20W),
 C210(H21A,H21B,H21C), C211(H21D,H21E,H21F), C212(H21G,H21H,H21I), C215(H21J,
 H21K,H21L), C216(H21M,H21N,H21O), C218(H21P,H21Q,H21R), C220(H22A,H22B,H22C),
 C221(H22D,H22E,H22F), C222(H22G,H22H,H22I), C223(H22J,H22K,H22L), C225(H22M,
 H22N,H22O), C226(H22P,H22Q,H22R), C227(H22S,H22T,H22U), C228(H22V,H22W,H22X),
 C229(H22Y,H,HA), C230(H23A,H23B,H23C), C231(H23D,H23E,H23F), C232(H23G,H23H,
 H23I), C233(H23J,H23K,H23L), C234(H23M,H23N,H23O), C235(H23P,H23Q,H23R),
 C236(H23S,H23T,H23U), C237(H23V,H23W,H23X), C238(H23Y,HB,HC), C239(H23Z,HD,HE),
  C240(H24A,H24B,H24C), C241(H24D,H24E,H24F), C242(H24G,H24H,H24I), C243(H24J,
 H24K,H24L), C244(H24M,H24N,H24O), C245(H24P,H24Q,H24R), C246(H24S,H24T,H24U),
 C247(H24V,H24W,H24X), C248(H24Y,HF,HG), C249(H24Z,HH,HI), C250(H25C,H25D,H25E),
  C251(H25F,H25G,H25H), C253(H25I,H25J,H25K), C254(H25L,H25M,H25N), C255(H25O,
 H25P,H25Q), C256(H25R,H25S,H25T), C257(H25U,H25V,H25W), C258(H25X,H25Y,HJ),
 C259(H25Z,HK,HL), C260(H26A,H26B,H26C), C261(H26D,H26E,H26F), C262(H26G,H26H,
 H26I), C263(H26J,H26K,H26L), C264(H26M,H26N,H26O), C265(H26P,H26Q,H26R),
 C266(H26S,H26T,H26U)
;
_atom_sites_solution_hydrogens   geom
_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
Bi1 Bi 0.43525(2) 0.46345(2) 0.21818(2) 0.03202(11) Uani 1 1 d . . . . .
Bi2 Bi 0.37237(2) 0.52413(2) 0.12746(2) 0.03557(11) Uani 1 1 d . . . . .
Bi3 Bi 0.58816(2) 0.50363(2) 0.29656(2) 0.03656(11) Uani 1 1 d . . . . .
Bi4 Bi 0.50125(2) 0.56336(2) 0.24120(2) 0.03440(11) Uani 1 1 d . . . . .
Bi5 Bi 0.37797(2) 0.62688(2) 0.18575(2) 0.03689(11) Uani 1 1 d . . . . .
Bi6 Bi 0.33967(2) 0.54190(2) 0.22105(2) 0.03506(11) Uani 1 1 d . . . . .
Bi7 Bi 0.28572(2) 0.45550(2) 0.23794(2) 0.03808(12) Uani 1 1 d . . . . .
Bi8 Bi 0.24657(2) 0.54845(2) 0.28002(2) 0.03854(12) Uani 1 1 d . . . . .
Bi9 Bi 0.25950(2) 0.47032(2) 0.15803(2) 0.03680(11) Uani 1 1 d . . . . .
Bi10 Bi 0.22822(2) 0.56381(2) 0.13938(2) 0.04070(12) Uani 1 1 d . . . . .
Bi11 Bi 0.29997(2) 0.48491(2) 0.34254(2) 0.04124(12) Uani 1 1 d . . . . .
Bi12 Bi 0.53169(2) 0.65409(2) 0.26616(2) 0.04367(13) Uani 1 1 d . . . . .
Bi13 Bi 0.14342(2) 0.51716(2) 0.19123(2) 0.04254(13) Uani 1 1 d . . . . .
Bi14 Bi 0.25310(3) 0.63699(2) 0.31767(2) 0.04551(13) Uani 1 1 d . . . . .
Bi15 Bi 0.23004(3) 0.61384(2) 0.20604(2) 0.04771(14) Uani 1 1 d . . . . .
Bi16 Bi 0.11030(2) 0.49471(2) 0.10911(2) 0.04552(13) Uani 1 1 d . . . . .
Bi17 Bi 0.41319(3) 0.51006(2) 0.29441(2) 0.05279(15) Uani 1 1 d . . . . .
Bi18 Bi 0.37317(3) 0.61423(2) 0.27194(2) 0.06530(19) Uani 1 1 d . . . . .
Bi19 Bi 0.37524(3) 0.57295(2) 0.34868(2) 0.06041(16) Uani 1 1 d . . . . .
Bi20 Bi 0.51759(3) 0.58529(2) 0.32416(2) 0.06954(19) Uani 1 1 d . . . . .
O1 O 0.3380(4) 0.4675(2) 0.20318(17) 0.0325(18) Uani 1 1 d . . . . .
O2 O 0.3014(4) 0.5238(2) 0.15356(17) 0.0344(18) Uani 1 1 d . . . . .
O3 O 0.5149(4) 0.5397(2) 0.28683(17) 0.0317(17) Uani 1 1 d . . . . .
O4 O 0.3057(4) 0.5058(2) 0.25546(16) 0.0343(18) Uani 1 1 d . . . . .
O5 O 0.2800(4) 0.5842(2) 0.24113(17) 0.0348(18) Uani 1 1 d . . . . .
O6 O 0.1830(4) 0.5101(2) 0.14338(18) 0.0375(19) Uani 1 1 d . . . . .
O7 O 0.3302(4) 0.5264(2) 0.31715(17) 0.0360(19) Uani 1 1 d . . . . .
O8 O 0.2912(4) 0.6007(2) 0.17589(19) 0.041(2) Uani 1 1 d . . . . .
O9 O 0.4632(4) 0.6604(2) 0.2231(2) 0.040(2) Uani 1 1 d . . . . .
O10 O 0.4890(4) 0.6057(2) 0.27335(18) 0.0373(19) Uani 1 1 d . . . . .
O11 O 0.4535(5) 0.5449(3) 0.3337(2) 0.053(3) Uani 1 1 d . . . . .
O12 O 0.5301(4) 0.4660(2) 0.26348(19) 0.0370(19) Uani 1 1 d . . . . .
O13 O 0.5976(4) 0.5311(2) 0.25099(19) 0.040(2) Uani 1 1 d . . . . .
O14 O 0.5705(4) 0.6108(2) 0.2356(2) 0.046(2) Uani 1 1 d . . . . .
O15 O 0.3242(4) 0.4691(2) 0.11731(18) 0.043(2) Uani 1 1 d . . . . .
O16 O 0.3008(4) 0.5608(3) 0.10093(19) 0.046(2) Uani 1 1 d . . . . .
O17 O 0.0639(4) 0.5372(3) 0.1301(2) 0.053(2) Uani 1 1 d . . . . .
O18 O 0.0872(4) 0.4662(3) 0.14783(19) 0.045(2) Uani 1 1 d . . . . .
O19 O 0.2207(4) 0.4837(3) 0.20021(19) 0.052(2) Uani 1 1 d . . . . .
O20 O 0.2084(4) 0.5105(3) 0.3144(2) 0.054(3) Uani 1 1 d . . . . .
O21 O 0.4283(4) 0.6090(3) 0.32351(19) 0.053(3) Uani 1 1 d . . . . .
O22 O 0.3913(4) 0.4435(3) 0.2563(2) 0.047(2) Uani 1 1 d . . . . .
O23 O 0.1586(4) 0.5445(3) 0.0906(2) 0.054(3) Uani 1 1 d . . . . .
O24 O 0.4080(4) 0.5759(2) 0.15380(19) 0.039(2) Uani 1 1 d . . . . .
O25 O 0.4567(5) 0.6760(3) 0.2857(2) 0.052(2) Uani 1 1 d . . . . .
O26 O 0.3391(4) 0.6654(3) 0.3175(2) 0.050(2) Uani 1 1 d . . . . .
O27 O 0.3216(4) 0.6510(3) 0.2168(2) 0.052(2) Uani 1 1 d . . . . .
O28 O 0.1985(5) 0.5625(3) 0.18478(19) 0.048(2) Uani 1 1 d . . . . .
O29 O 0.1835(4) 0.4492(3) 0.1143(2) 0.053(2) Uani 1 1 d . . . . .
O30 O 0.5709(5) 0.6340(3) 0.3173(2) 0.064(3) Uani 1 1 d . . . . .
O31 O 0.3380(5) 0.5322(3) 0.37666(18) 0.051(2) Uani 1 1 d . . . . .
O32 O 0.3136(6) 0.6123(3) 0.3647(2) 0.063(3) Uani 1 1 d . . . . .
O33 O 0.1613(5) 0.5311(3) 0.2413(2) 0.065(3) Uani 1 1 d . . . . .
O34 O 0.6047(4) 0.5528(3) 0.3330(2) 0.051(2) Uani 1 1 d . . . . .
O35 O 0.4445(7) 0.5867(3) 0.3888(2) 0.075(3) Uani 1 1 d . . . . .
O36 O 0.5334(5) 0.5958(4) 0.3719(3) 0.073(3) Uani 1 1 d . . . . .
O37 O 0.2902(5) 0.4523(3) 0.30075(19) 0.049(2) Uani 1 1 d . . . . .
O38 O 0.1822(4) 0.5912(3) 0.2981(2) 0.058(3) Uani 1 1 d . . . . .
O39 O 0.4362(4) 0.4970(2) 0.17094(19) 0.040(2) Uani 1 1 d . . . . .
O40 O 0.2372(4) 0.6509(3) 0.2694(2) 0.051(2) Uani 1 1 d . . . . .
O41 O 0.4029(4) 0.5907(2) 0.22090(17) 0.0358(19) Uani 1 1 d . . . . .
O42 O 0.3067(4) 0.5953(2) 0.30595(18) 0.040(2) Uani 1 1 d . . . . .
O43 O 0.4315(4) 0.5133(2) 0.23558(17) 0.0320(18) Uani 1 1 d . . . . .
O44 O 0.5310(4) 0.4824(2) 0.3278(2) 0.044(2) Uani 1 1 d . . . . .
O45 O 0.3857(4) 0.55806(19) 0.26954(17) 0.0312(17) Uani 1 1 d . . . . .
O46 O 0.5295(12) 0.6022(7) 0.4232(4) 0.187(10) Uani 1 1 d D U . . .
N71 N 0.5037(10) 0.5952(5) 0.3909(4) 0.085(5) Uani 1 1 d D U . . .
C1 C 0.4833(7) 0.4860(4) 0.1564(3) 0.0484(18) Uani 1 1 d . U . . .
C2 C 0.6906(8) 0.5844(4) 0.2579(4) 0.063(2) Uani 1 1 d . U . . .
H2A H 0.728241 0.589765 0.271831 0.076 Uiso 1 1 calc R . . . .
H2B H 0.657602 0.583611 0.269415 0.076 Uiso 1 1 calc R . . . .
C3 C 0.4791(8) 0.6891(4) 0.2082(4) 0.062(2) Uani 1 1 d . U . . .
C4 C 0.6490(7) 0.5242(4) 0.2389(4) 0.0575(19) Uani 1 1 d . U . . .
C5 C 0.4493(7) 0.5884(4) 0.1369(3) 0.0518(18) Uani 1 1 d . U . . .
C6 C 0.4826(7) 0.4533(4) 0.1432(3) 0.0511(19) Uani 1 1 d . U . . .
C7 C -0.0423(7) 0.5207(5) 0.1238(4) 0.060(2) Uani 1 1 d . U . . .
C8 C 0.1313(7) 0.5522(5) 0.0618(3) 0.059(2) Uani 1 1 d . U . . .
C9 C 0.6167(8) 0.6222(4) 0.2222(4) 0.060(2) Uani 1 1 d . U . . .
C10 C 0.0377(7) 0.4443(5) 0.1418(4) 0.060(2) Uani 1 1 d . U . . .
C11 C -0.0319(7) 0.4964(5) 0.1497(4) 0.059(2) Uani 1 1 d . U . . .
H11A H -0.066994 0.497476 0.159703 0.070 Uiso 1 1 calc R . . . .
H11B H 0.003424 0.504583 0.163933 0.070 Uiso 1 1 calc R . . . .
C12 C 0.1929(8) 0.4188(5) 0.0696(4) 0.060(2) Uani 1 1 d . U . . .
C13 C 0.1628(7) 0.5437(5) 0.0384(3) 0.059(2) Uani 1 1 d . U . . .
C14 C 0.0055(7) 0.5402(5) 0.1148(4) 0.061(2) Uani 1 1 d . U . . .
C15 C 0.5052(9) 0.7201(5) 0.3204(4) 0.074(2) Uani 1 1 d . U . . .
C16 C -0.0211(7) 0.4575(5) 0.1419(4) 0.061(2) Uani 1 1 d . U . . .
C17 C 0.5158(8) 0.6867(4) 0.1875(4) 0.0618(19) Uani 1 1 d . U . . .
C18 C -0.0050(7) 0.3867(5) 0.1291(4) 0.066(2) Uani 1 1 d . U . . .
H18 H 0.000612 0.362959 0.125011 0.079 Uiso 1 1 calc R . . . .
C19 C 0.2659(9) 0.4201(5) 0.3073(4) 0.073(2) Uani 1 1 d . U . . .
C20 C 0.0735(7) 0.5689(5) 0.0554(4) 0.0619(19) Uani 1 1 d . U . . .
C21 C 0.3925(7) 0.4198(4) 0.1133(3) 0.0545(19) Uani 1 1 d . U . . .
C22 C 0.1679(7) 0.4216(5) 0.0963(4) 0.059(2) Uani 1 1 d . U . . .
C23 C 0.3002(7) 0.5790(4) 0.0751(3) 0.0550(19) Uani 1 1 d . U . . .
C24 C 0.1974(9) 0.6791(5) 0.2656(4) 0.070(2) Uani 1 1 d . U . . .
C25 C 0.3731(9) 0.3980(5) 0.3289(4) 0.068(2) Uani 1 1 d . U . . .
H25A H 0.386721 0.414855 0.315253 0.081 Uiso 1 1 calc R . . . .
H25B H 0.391841 0.375497 0.325793 0.081 Uiso 1 1 calc R . . . .
C26 C 0.1800(9) 0.7415(5) 0.2664(4) 0.078(2) Uani 1 1 d . U . . .
H26 H 0.194575 0.764447 0.269289 0.093 Uiso 1 1 calc R . . . .
C27 C 0.6963(8) 0.5495(5) 0.2437(4) 0.061(2) Uani 1 1 d . U . . .
C28 C 0.7595(8) 0.5098(5) 0.2188(4) 0.070(2) Uani 1 1 d . U . . .
C29 C 0.3385(9) 0.6995(5) 0.3295(4) 0.069(2) Uani 1 1 d . U . . .
C30 C 0.6037(8) 0.6437(5) 0.1959(4) 0.063(2) Uani 1 1 d . U . . .
C31 C 0.0440(7) 0.4090(5) 0.1343(4) 0.063(2) Uani 1 1 d . U . . .
C32 C 0.3088(9) 0.5470(5) 0.4239(4) 0.068(2) Uani 1 1 d . U . . .
C33 C 0.2223(9) 0.7143(5) 0.2697(4) 0.071(2) Uani 1 1 d . U . . .
C34 C 0.4297(7) 0.4278(4) 0.1436(3) 0.053(2) Uani 1 1 d . U . . .
H34A H 0.446004 0.405846 0.152824 0.063 Uiso 1 1 calc R . . . .
H34B H 0.402899 0.437683 0.156291 0.063 Uiso 1 1 calc R . . . .
C35 C 0.1304(7) 0.3938(5) 0.1042(4) 0.0610(19) Uani 1 1 d . U . . .
C36 C 0.4097(8) 0.3922(5) 0.0966(4) 0.061(2) Uani 1 1 d . U . . .
H36 H 0.444085 0.378958 0.104568 0.073 Uiso 1 1 calc R . . . .
C37 C 0.1232(9) 0.5967(5) 0.3009(5) 0.075(2) Uani 1 1 d . U . . .
C38 C 0.2390(7) 0.4433(5) 0.0638(4) 0.060(2) Uani 1 1 d . U . . .
H38A H 0.233686 0.465591 0.073673 0.072 Uiso 1 1 calc R . . . .
H38B H 0.233707 0.447715 0.042209 0.072 Uiso 1 1 calc R . . . .
C39 C 0.1528(9) 0.4990(6) 0.3195(5) 0.080(2) Uani 1 1 d . U . . .
C40 C -0.0707(8) 0.4340(5) 0.1360(4) 0.065(2) Uani 1 1 d . U . . .
H40 H -0.109726 0.442731 0.136283 0.077 Uiso 1 1 calc R . . . .
C41 C 0.1346(9) 0.6727(5) 0.2583(4) 0.074(2) Uani 1 1 d . U . . .
C42 C 0.3402(7) 0.4396(4) 0.1021(3) 0.0558(19) Uani 1 1 d . U . . .
C43 C -0.0079(7) 0.5634(5) 0.0899(4) 0.064(2) Uani 1 1 d . U . . .
C44 C -0.1021(7) 0.5256(5) 0.1066(4) 0.066(2) Uani 1 1 d . U . . .
H44 H -0.133996 0.512343 0.111706 0.080 Uiso 1 1 calc R . . . .
C45 C 0.3622(9) 0.7043(5) 0.3600(4) 0.0716(19) Uani 1 1 d . U . . .
C267 C 0.2036(10) 0.4154(5) 0.3014(5) 0.079(2) Uani 1 1 d . U . . .
C47 C 0.4034(9) 0.3845(5) 0.3842(4) 0.070(2) Uani 1 1 d . U . . .
H47 H 0.393578 0.361213 0.378852 0.084 Uiso 1 1 calc R . . . .
C48 C 0.3976(9) 0.4100(5) 0.3615(4) 0.065(2) Uani 1 1 d . U . . .
C49 C 0.3036(8) 0.4297(4) 0.0751(3) 0.0576(19) Uani 1 1 d . U . . .
C50 C 0.3322(8) 0.6304(5) 0.0494(3) 0.061(2) Uani 1 1 d . U . . .
H50 H 0.352734 0.651853 0.050308 0.073 Uiso 1 1 calc R . . . .
C51 C 0.6696(9) 0.6421(5) 0.3469(4) 0.078(2) Uani 1 1 d . U . . .
C52 C -0.0648(7) 0.5677(5) 0.0748(4) 0.067(2) Uani 1 1 d . U . . .
H52 H -0.071686 0.583358 0.058527 0.081 Uiso 1 1 calc R . . . .
C53 C 0.1088(9) 0.6352(5) 0.2542(5) 0.076(2) Uani 1 1 d . U . . .
H53A H 0.074651 0.635458 0.237330 0.091 Uiso 1 1 calc R . . . .
H53B H 0.140076 0.620080 0.248590 0.091 Uiso 1 1 calc R . . . .
C54 C 0.3467(9) 0.5287(5) 0.4080(4) 0.066(2) Uani 1 1 d . U . . .
C55 C 0.3240(8) 0.4017(5) 0.0585(4) 0.063(2) Uani 1 1 d . U . . .
H55 H 0.299628 0.395525 0.040161 0.076 Uiso 1 1 calc R . . . .
C56 C 0.2711(8) 0.5863(5) 0.0212(3) 0.061(2) Uani 1 1 d . U . . .
H56 H 0.250373 0.577553 0.002855 0.073 Uiso 1 1 calc DR . . . .
C57 C 0.0437(7) 0.5847(5) 0.0807(4) 0.063(2) Uani 1 1 d . U . . .
H57A H 0.075289 0.587987 0.098394 0.075 Uiso 1 1 calc R . . . .
H57B H 0.027896 0.607872 0.074203 0.075 Uiso 1 1 calc R . . . .
C58 C 0.4545(9) 0.7360(5) 0.2699(4) 0.0686(19) Uani 1 1 d . U . . .
C59 C 0.4293(9) 0.4547(5) 0.3981(4) 0.064(2) Uani 1 1 d . U . . .
C60 C 0.6553(8) 0.6578(5) 0.1845(4) 0.068(2) Uani 1 1 d . U . . .
H60 H 0.647770 0.672655 0.167719 0.081 Uiso 1 1 calc R . . . .
C61 C 0.1001(9) 0.5822(6) 0.3249(5) 0.078(2) Uani 1 1 d . U . . .
C62 C 0.2684(7) 0.5669(5) 0.0472(3) 0.0564(19) Uani 1 1 d . U . . .
C63 C 0.3763(8) 0.3835(5) 0.0674(4) 0.064(2) Uani 1 1 d . U . . .
C64 C 0.1309(10) 0.4655(6) 0.3079(5) 0.083(2) Uani 1 1 d . U . . .
C65 C 0.1097(7) 0.3937(5) 0.1351(4) 0.064(2) Uani 1 1 d . U . . .
H65A H 0.138583 0.407404 0.149313 0.076 Uiso 1 1 calc R . . . .
H65B H 0.110803 0.369636 0.142570 0.076 Uiso 1 1 calc R . . . .
O66 O 0.3948(5) 0.4698(3) 0.3464(2) 0.049(2) Uani 1 1 d . . . . .
C67 C 0.1150(8) 0.3659(5) 0.0841(4) 0.066(2) Uani 1 1 d . U . . .
H67 H 0.090262 0.348052 0.089532 0.080 Uiso 1 1 calc R . . . .
C68 C 0.0449(8) 0.5696(5) 0.0257(4) 0.066(2) Uani 1 1 d . U . . .
H68 H 0.005236 0.578398 0.021374 0.079 Uiso 1 1 calc R . . . .
C69 C 0.1603(10) 0.4447(5) 0.2873(5) 0.082(2) Uani 1 1 d . U . . .
H69A H 0.183174 0.460731 0.276645 0.098 Uiso 1 1 calc R . . . .
H69B H 0.128479 0.434149 0.272269 0.098 Uiso 1 1 calc R . . . .
C70 C 0.3042(9) 0.3940(5) 0.3199(4) 0.072(2) Uani 1 1 d . U . . .
C72 C 0.1149(9) 0.7364(5) 0.2586(5) 0.080(2) Uani 1 1 d . U . . .
C73 C 0.4690(9) 0.7106(5) 0.2913(4) 0.0685(19) Uani 1 1 d . U . . .
C74 C 0.1303(8) 0.5463(5) 0.0089(4) 0.064(2) Uani 1 1 d . U . . .
H74 H 0.149979 0.539678 -0.006838 0.076 Uiso 1 1 calc R . . . .
C75 C 0.3146(9) 0.7265(5) 0.3118(4) 0.070(2) Uani 1 1 d . U . . .
C76 C 0.3024(8) 0.6176(5) 0.0208(3) 0.063(2) Uani 1 1 d . U . . .
C77 C 0.1789(10) 0.3842(5) 0.3069(5) 0.083(2) Uani 1 1 d . U . . .
H77 H 0.136776 0.381171 0.301677 0.100 Uiso 1 1 calc R . . . .
C78 C 0.3615(9) 0.7369(5) 0.3725(4) 0.077(2) Uani 1 1 d . U . . .
H78 H 0.378655 0.740147 0.392771 0.092 Uiso 1 1 calc R . . . .
C79 C 0.1193(9) 0.5194(6) 0.3369(5) 0.081(2) Uani 1 1 d . U . . .
C80 C 0.4733(9) 0.7706(5) 0.2760(4) 0.074(2) Uani 1 1 d . U . . .
H80 H 0.461872 0.787538 0.261053 0.089 Uiso 1 1 calc R . . . .
C81 C 0.3360(9) 0.7655(5) 0.3556(4) 0.076(2) Uani 1 1 d . U . . .
C82 C 0.4352(9) 0.4287(5) 0.4199(4) 0.070(2) Uani 1 1 d . U . . .
H82 H 0.448373 0.435437 0.439874 0.084 Uiso 1 1 calc R . . . .
C83 C 0.3125(9) 0.7607(5) 0.3248(4) 0.075(2) Uani 1 1 d . U . . .
H83 H 0.295725 0.779629 0.312994 0.090 Uiso 1 1 calc R . . . .
C84 C 0.0416(10) 0.4712(6) 0.3327(5) 0.091(2) Uani 1 1 d . U . . .
C85 C 0.4230(9) 0.3925(5) 0.4141(4) 0.071(2) Uani 1 1 d . U . . .
C86 C 0.2786(10) 0.3610(5) 0.3280(4) 0.077(2) Uani 1 1 d . U . . .
H86 H 0.303973 0.343605 0.338035 0.093 Uiso 1 1 calc R . . . .
C87 C 0.2163(10) 0.3555(5) 0.3207(5) 0.082(2) Uani 1 1 d . U . . .
C88 C 0.0953(9) 0.7019(5) 0.2547(5) 0.079(2) Uani 1 1 d . U . . .
H88 H 0.053510 0.697739 0.249259 0.095 Uiso 1 1 calc R . . . .
C89 C 0.3086(7) 0.6361(4) -0.0081(3) 0.075(3) Uani 1 1 d D U . . .
C90 C 0.5727(10) 0.8263(6) 0.3344(4) 0.116(6) Uani 1 1 d D U . . .
H90A H 0.549205 0.826877 0.350360 0.174 Uiso 1 1 calc GR . . . .
H90B H 0.592588 0.848615 0.333351 0.174 Uiso 1 1 calc GR . . . .
H90C H 0.603038 0.807983 0.338483 0.174 Uiso 1 1 calc GR . . . .
C91 C 0.3985(7) 0.3533(4) 0.0488(3) 0.074(3) Uani 1 1 d D U . . .
C92 C 0.5076(9) 0.7808(5) 0.3028(5) 0.077(2) Uani 1 1 d . U . . .
C93 C -0.1788(7) 0.5550(5) 0.0650(4) 0.077(3) Uani 1 1 d D U . . .
C94 C 0.3327(8) 0.8020(4) 0.3707(4) 0.087(3) Uani 1 1 d D U . . .
C95 C 0.3088(10) 0.8292(5) 0.3495(4) 0.108(5) Uani 1 1 d D U . . .
H95A H 0.336169 0.832841 0.335561 0.162 Uiso 1 1 calc GR . . . .
H95B H 0.304903 0.850779 0.360280 0.162 Uiso 1 1 calc GR . . . .
H95C H 0.269330 0.822274 0.338654 0.162 Uiso 1 1 calc GR . . . .
C96 C 0.5692(7) 0.4381(4) 0.2621(3) 0.0519(19) Uani 1 1 d . U . . .
C97 C 0.6064(7) 0.4371(4) 0.2397(4) 0.0565(19) Uani 1 1 d . U . . .
C98 C 0.5747(7) 0.4999(4) 0.1372(3) 0.0562(18) Uani 1 1 d . U . . .
H98 H 0.605207 0.516037 0.135171 0.067 Uiso 1 1 calc R . . . .
C99 C 0.5093(7) 0.5746(4) 0.1413(3) 0.0525(18) Uani 1 1 d . U . . .
C100 C 0.0877(9) 0.6193(5) 0.2802(5) 0.076(2) Uani 1 1 d . U . . .
C101 C 0.6988(9) 0.5792(5) 0.3570(4) 0.072(2) Uani 1 1 d . U . . .
C102 C 0.4732(7) 0.6245(5) 0.0963(4) 0.0587(19) Uani 1 1 d . U . . .
H102 H 0.460751 0.641077 0.081217 0.070 Uiso 1 1 calc R . . . .
C103 C 0.4549(8) 0.7227(4) 0.2144(4) 0.063(2) Uani 1 1 d . U . . .
C104 C 0.4179(8) 0.7272(5) 0.2389(4) 0.066(2) Uani 1 1 d . U . . .
H10A H 0.395295 0.705555 0.240418 0.079 Uiso 1 1 calc R . . . .
H10B H 0.388238 0.745835 0.232944 0.079 Uiso 1 1 calc R . . . .
C105 C 0.2895(8) 0.7218(5) 0.2787(4) 0.069(2) Uani 1 1 d . U . . .
H10C H 0.298373 0.743128 0.268315 0.083 Uiso 1 1 calc R . . . .
H10D H 0.311718 0.702687 0.271260 0.083 Uiso 1 1 calc R . . . .
C106 C 0.1341(8) 0.3632(5) 0.0569(4) 0.068(2) Uani 1 1 d . U . . .
C107 C 0.5430(8) 0.6507(4) 0.1803(4) 0.0613(18) Uani 1 1 d . U . . .
H10E H 0.516365 0.632076 0.185174 0.074 Uiso 1 1 calc R . . . .
H10F H 0.542803 0.649529 0.158737 0.074 Uiso 1 1 calc R . . . .
C108 C 0.6535(8) 0.4942(4) 0.2231(4) 0.0593(19) Uani 1 1 d . U . . .
C109 C 0.6506(8) 0.5542(5) 0.3569(4) 0.068(2) Uani 1 1 d . U . . .
C110 C 0.5320(8) 0.6131(5) 0.1005(4) 0.060(2) Uani 1 1 d . U . . .
C111 C 0.3662(7) 0.6263(4) 0.1056(3) 0.055(2) Uani 1 1 d . U . . .
H11C H 0.367004 0.651882 0.104497 0.066 Uiso 1 1 calc R . . . .
H11D H 0.344532 0.619874 0.121689 0.066 Uiso 1 1 calc R . . . .
C112 C 0.3172(9) 0.5428(5) 0.4551(4) 0.071(2) Uani 1 1 d . U . . .
H112 H 0.291486 0.555131 0.465590 0.085 Uiso 1 1 calc R . . . .
C113 C 0.2295(7) 0.5338(5) 0.0449(3) 0.058(2) Uani 1 1 d . U . . .
H11E H 0.238944 0.518758 0.028875 0.070 Uiso 1 1 calc R . . . .
H11F H 0.238602 0.520713 0.063772 0.070 Uiso 1 1 calc R . . . .
C114 C 0.0263(9) 0.6261(6) 0.2842(5) 0.081(2) Uani 1 1 d . U . . .
H114 H 0.002854 0.641665 0.270812 0.098 Uiso 1 1 calc R . . . .
C115 C 0.3318(7) 0.6120(4) 0.0760(3) 0.0560(19) Uani 1 1 d . U . . .
C116 C 0.0659(10) 0.5040(6) 0.3438(5) 0.088(2) Uani 1 1 d . U . . .
H116 H 0.045057 0.516431 0.356614 0.105 Uiso 1 1 calc R . . . .
C117 C 0.7489(9) 0.5768(5) 0.3800(4) 0.078(2) Uani 1 1 d . U . . .
H117 H 0.781338 0.592289 0.379948 0.093 Uiso 1 1 calc DR . . . .
C118 C 0.4268(8) 0.3652(4) 0.4394(4) 0.081(3) Uani 1 1 d D U . . .
C119 C 0.0712(8) 0.5580(5) 0.0017(4) 0.068(2) Uani 1 1 d . U . . .
C120 C 0.5773(8) 0.4674(5) 0.1244(4) 0.059(2) Uani 1 1 d . U . . .
C121 C 0.5194(9) 0.6930(5) 0.3451(4) 0.076(2) Uani 1 1 d . U . . .
H12A H 0.494204 0.672316 0.339271 0.091 Uiso 1 1 calc R . . . .
H12B H 0.508202 0.702426 0.363377 0.091 Uiso 1 1 calc R . . . .
C122 C 0.3897(9) 0.6735(5) 0.3810(4) 0.073(2) Uani 1 1 d . U . . .
H12C H 0.401519 0.654611 0.368673 0.087 Uiso 1 1 calc R . . . .
H12D H 0.426463 0.681769 0.394213 0.087 Uiso 1 1 calc R . . . .
C123 C 0.6093(9) 0.6531(5) 0.3381(4) 0.077(2) Uani 1 1 d . U . . .
C124 C 0.7496(8) 0.5416(5) 0.2332(4) 0.067(2) Uani 1 1 d . U . . .
H124 H 0.780697 0.558367 0.235923 0.080 Uiso 1 1 calc R . . . .
C125 C 0.4024(9) 0.5060(5) 0.4539(4) 0.068(2) Uani 1 1 d . U . . .
H125 H 0.434645 0.492548 0.464217 0.082 Uiso 1 1 calc R . . . .
C126 C -0.1153(8) 0.5493(5) 0.0827(4) 0.069(2) Uani 1 1 d . U . . .
C127 C 0.4411(9) 0.4930(4) 0.4066(4) 0.065(2) Uani 1 1 d . U . . .
H12E H 0.481684 0.494833 0.418877 0.078 Uiso 1 1 calc R . . . .
H12F H 0.441302 0.506357 0.388236 0.078 Uiso 1 1 calc R . . . .
C128 C 0.4703(8) 0.7517(5) 0.1992(4) 0.070(2) Uani 1 1 d . U . . .
H128 H 0.455808 0.773833 0.203581 0.084 Uiso 1 1 calc R . . . .
C129 C 0.3969(9) 0.5096(5) 0.4233(3) 0.065(2) Uani 1 1 d . U . . .
C130 C 0.5237(9) 0.7549(5) 0.3248(5) 0.081(2) Uani 1 1 d . U . . .
H130 H 0.547725 0.761263 0.343189 0.097 Uiso 1 1 calc R . . . .
C131 C 0.7246(8) 0.6278(5) 0.2222(4) 0.069(2) Uani 1 1 d . U . . .
H131 H 0.764680 0.622546 0.231175 0.083 Uiso 1 1 calc R . . . .
C132 C 0.1370(9) 0.5561(5) 0.3463(5) 0.078(2) Uani 1 1 d . U . . .
H13A H 0.180278 0.559513 0.346280 0.094 Uiso 1 1 calc R . . . .
H13B H 0.129858 0.560108 0.366689 0.094 Uiso 1 1 calc R . . . .
C133 C 0.5304(7) 0.4441(5) 0.1289(3) 0.0582(19) Uani 1 1 d . U . . .
H133 H 0.531607 0.421098 0.121744 0.070 Uiso 1 1 calc R . . . .
C134 C 0.5313(7) 0.5478(4) 0.1654(3) 0.050(2) Uani 1 1 d . U . . .
H13C H 0.506184 0.549239 0.180861 0.060 Uiso 1 1 calc R . . . .
H13D H 0.573076 0.553458 0.174724 0.060 Uiso 1 1 calc R . . . .
C135 C 0.4304(7) 0.6130(4) 0.1132(3) 0.0538(19) Uani 1 1 d . U . . .
C136 C 0.5798(7) 0.6244(4) 0.0814(3) 0.073(3) Uani 1 1 d D U . . .
C137 C 0.7151(8) 0.6506(5) 0.1970(4) 0.071(2) Uani 1 1 d . U . . .
C138 C 0.6780(8) 0.6127(5) 0.2345(4) 0.0624(19) Uani 1 1 d . U . . .
C139 C 0.4083(8) 0.4439(5) 0.3685(4) 0.063(2) Uani 1 1 d . U . . .
C140 C 0.5293(8) 0.7162(5) 0.1709(4) 0.069(2) Uani 1 1 d . U . . .
H140 H 0.552709 0.713349 0.155902 0.082 Uiso 1 1 calc R . . . .
C141 C 0.6262(10) 0.7011(6) 0.3732(5) 0.086(2) Uani 1 1 d . U . . .
H141 H 0.612380 0.720965 0.382049 0.104 Uiso 1 1 calc R . . . .
C142 C 0.3705(7) 0.5175(4) 0.5054(3) 0.077(3) Uani 1 1 d D U . . .
C143 C -0.0650(8) 0.3997(5) 0.1299(4) 0.067(2) Uani 1 1 d . U . . .
C144 C 0.7084(8) 0.4870(5) 0.2124(4) 0.066(2) Uani 1 1 d . U . . .
H144 H 0.710975 0.466763 0.200955 0.080 Uiso 1 1 calc R . . . .
C145 C 0.5857(9) 0.6816(5) 0.3520(4) 0.077(2) Uani 1 1 d . U . . .
C146 C 0.6267(7) 0.4548(4) 0.1082(4) 0.071(3) Uani 1 1 d D U . . .
C147 C -0.0083(9) 0.4549(5) 0.3457(5) 0.104(3) Uani 1 1 d D U . . .
C148 C 0.8156(8) 0.5032(4) 0.2054(4) 0.082(3) Uani 1 1 d D U . . .
C149 C 0.6524(8) 0.3831(5) 0.2610(4) 0.062(2) Uani 1 1 d . U . . .
C150 C 0.6135(8) 0.3831(4) 0.2820(4) 0.060(2) Uani 1 1 d . U . . .
H150 H 0.615408 0.364705 0.295859 0.073 Uiso 1 1 calc R . . . .
C151 C 0.5665(8) 0.4228(4) 0.3375(3) 0.057(2) Uani 1 1 d . U . . .
C152 C 0.5653(8) 0.4589(4) 0.3459(3) 0.057(2) Uani 1 1 d . U . . .
C153 C 0.6024(7) 0.4661(4) 0.2166(3) 0.0549(18) Uani 1 1 d . U . . .
H15A H 0.563157 0.477835 0.215301 0.066 Uiso 1 1 calc R . . . .
H15B H 0.603341 0.455584 0.197012 0.066 Uiso 1 1 calc R . . . .
C154 C 0.6054(8) 0.4000(5) 0.3569(4) 0.064(2) Uani 1 1 d . U . . .
H154 H 0.606428 0.376378 0.351455 0.077 Uiso 1 1 calc R . . . .
C155 C 0.7045(7) 0.3550(4) 0.2621(3) 0.070(3) Uani 1 1 d D U . . .
C156 C 0.5979(8) 0.5082(5) 0.3837(4) 0.064(2) Uani 1 1 d . U . . .
H15C H 0.561707 0.518969 0.371951 0.076 Uiso 1 1 calc R . . . .
H15D H 0.592743 0.508179 0.404680 0.076 Uiso 1 1 calc R . . . .
C157 C 0.5498(8) 0.5872(4) 0.1233(3) 0.0574(18) Uani 1 1 d . U . . .
H157 H 0.589538 0.578437 0.126327 0.069 Uiso 1 1 calc R . . . .
C158 C 0.6511(8) 0.5308(5) 0.3813(4) 0.064(2) Uani 1 1 d . U . . .
C159 C 0.6947(9) 0.6085(5) 0.3356(4) 0.075(2) Uani 1 1 d . U . . .
H15E H 0.668601 0.601581 0.316769 0.090 Uiso 1 1 calc R . . . .
H15F H 0.735130 0.613284 0.331206 0.090 Uiso 1 1 calc R . . . .
C160 C 0.6806(8) 0.3827(4) 0.4030(3) 0.076(3) Uani 1 1 d D U . . .
C161 C 0.6415(8) 0.4104(5) 0.3833(4) 0.066(2) Uani 1 1 d . U . . .
C162 C 0.5716(7) 0.4106(4) 0.2826(3) 0.0550(19) Uani 1 1 d . U . . .
C163 C 0.6482(8) 0.4096(4) 0.2397(4) 0.060(2) Uani 1 1 d . U . . .
H163 H 0.673307 0.409108 0.225277 0.072 Uiso 1 1 calc DR . . . .
C164 C 0.7053(9) 0.5307(5) 0.4039(4) 0.074(2) Uani 1 1 d . U . . .
H164 H 0.707183 0.514819 0.419799 0.088 Uiso 1 1 calc R . . . .
C165 C 0.5293(7) 0.5106(4) 0.1533(3) 0.0502(18) Uani 1 1 d . U . . .
C166 C 0.4151(9) 0.5431(5) 0.5195(5) 0.110(5) Uani 1 1 d D U . . .
H16A H 0.411395 0.546048 0.540343 0.165 Uiso 1 1 calc GR . . . .
H16B H 0.407832 0.565276 0.509191 0.165 Uiso 1 1 calc GR . . . .
H16C H 0.455516 0.534918 0.518426 0.165 Uiso 1 1 calc GR . . . .
C167 C 0.3935(10) 0.4832(4) 0.5162(5) 0.109(5) Uani 1 1 d D U . . .
H16D H 0.430106 0.478016 0.508510 0.164 Uiso 1 1 calc GR . . . .
H16E H 0.363106 0.465550 0.509305 0.164 Uiso 1 1 calc GR . . . .
H16F H 0.402397 0.483246 0.537903 0.164 Uiso 1 1 calc GR . . . .
C168 C 0.1844(8) 0.3214(5) 0.3261(4) 0.091(3) Uani 1 1 d D U . . .
C169 C 0.3608(9) 0.3483(6) 0.0192(4) 0.112(6) Uani 1 1 d D U . . .
H16G H 0.329580 0.331187 0.020496 0.168 Uiso 1 1 calc GR . . . .
H16H H 0.385909 0.340136 0.005275 0.168 Uiso 1 1 calc GR . . . .
H16I H 0.342089 0.370332 0.012089 0.168 Uiso 1 1 calc GR . . . .
C170 C 0.5249(8) 0.7810(4) 0.1598(4) 0.085(3) Uani 1 1 d D U . . .
C171 C 0.2837(6) 0.6117(3) 0.4132(2) 0.070(2) Uani 1 1 d . U . . .
C172 C 0.3171(6) 0.6268(3) 0.3931(2) 0.070(2) Uani 1 1 d G U . . .
C173 C 0.3467(6) 0.6589(3) 0.4001(2) 0.072(2) Uani 1 1 d G U . . .
C174 C 0.3429(6) 0.6758(3) 0.4272(3) 0.078(2) Uani 1 1 d G U . . .
H174 H 0.362758 0.697263 0.431847 0.094 Uiso 1 1 calc R . . . .
C175 C 0.3095(6) 0.6607(3) 0.4472(2) 0.079(2) Uani 1 1 d G U . . .
C176 C 0.2799(6) 0.6286(3) 0.4402(2) 0.075(2) Uani 1 1 d G U . . .
H176 H 0.257577 0.618495 0.453618 0.090 Uiso 1 1 calc R . . . .
C177 C 0.5336(7) 0.4108(4) 0.3073(3) 0.056(2) Uani 1 1 d . U . . .
H17A H 0.498527 0.426072 0.301029 0.067 Uiso 1 1 calc R . . . .
H17B H 0.518295 0.387149 0.309345 0.067 Uiso 1 1 calc R . . . .
C178 C 0.0382(9) 0.5898(6) 0.3269(5) 0.082(2) Uani 1 1 d . U . . .
H178 H 0.022312 0.579889 0.342777 0.098 Uiso 1 1 calc R . . . .
C179 C -0.1792(8) 0.3912(6) 0.1148(5) 0.117(6) Uani 1 1 d D U . . .
H17C H -0.188327 0.406407 0.130411 0.175 Uiso 1 1 calc GR . . . .
H17D H -0.210770 0.373722 0.110010 0.175 Uiso 1 1 calc GR . . . .
H17E H -0.176963 0.404884 0.097014 0.175 Uiso 1 1 calc GR . . . .
C180 C 0.0001(9) 0.6112(6) 0.3065(5) 0.083(2) Uani 1 1 d . U . . .
C181 C 0.0954(10) 0.3447(6) 0.0039(4) 0.114(6) Uani 1 1 d D U . . .
H18A H 0.088287 0.324886 -0.009589 0.171 Uiso 1 1 calc GR . . . .
H18B H 0.124545 0.360321 -0.002625 0.171 Uiso 1 1 calc GR . . . .
H18C H 0.057606 0.357109 0.003682 0.171 Uiso 1 1 calc GR . . . .
C182 C 0.7533(9) 0.5517(5) 0.4037(4) 0.076(2) Uani 1 1 d . U . . .
C183 C 0.5084(9) 0.7487(5) 0.1766(4) 0.071(2) Uani 1 1 d . U . . .
C184 C 0.6892(10) 0.6904(6) 0.3814(5) 0.088(2) Uani 1 1 d . U . . .
C185 C 0.5034(10) 0.8152(5) 0.1665(5) 0.113(5) Uani 1 1 d D U . . .
H18D H 0.459559 0.814883 0.163919 0.169 Uiso 1 1 calc GR . . . .
H18E H 0.515783 0.832282 0.152978 0.169 Uiso 1 1 calc GR . . . .
H18F H 0.520491 0.821377 0.186964 0.169 Uiso 1 1 calc GR . . . .
C186 C 0.7693(7) 0.6662(4) 0.1847(4) 0.081(3) Uani 1 1 d D U . . .
C187 C 0.3148(8) 0.5240(6) 0.5169(5) 0.106(5) Uani 1 1 d D U . . .
H18G H 0.317752 0.513198 0.536408 0.159 Uiso 1 1 calc GR . . . .
H18H H 0.280758 0.514101 0.503225 0.159 Uiso 1 1 calc GR . . . .
H18I H 0.309004 0.548952 0.518596 0.159 Uiso 1 1 calc GR . . . .
C188 C 0.4601(8) 0.3591(6) 0.0443(5) 0.112(5) Uani 1 1 d D U . . .
H18J H 0.463241 0.382293 0.036048 0.168 Uiso 1 1 calc GR . . . .
H18K H 0.470501 0.341785 0.030526 0.168 Uiso 1 1 calc GR . . . .
H18L H 0.487622 0.357233 0.063323 0.168 Uiso 1 1 calc GR . . . .
C189 C 0.6428(9) 0.3586(6) 0.4169(5) 0.124(6) Uani 1 1 d D U . . .
H18M H 0.617413 0.371880 0.428058 0.186 Uiso 1 1 calc GR . . . .
H18N H 0.668577 0.342978 0.430440 0.186 Uiso 1 1 calc GR . . . .
H18O H 0.617402 0.345090 0.401478 0.186 Uiso 1 1 calc GR . . . .
C190 C -0.1213(7) 0.3740(4) 0.1250(3) 0.076(3) Uani 1 1 d D U . . .
C191 C 0.1190(7) 0.3325(4) 0.0341(4) 0.078(3) Uani 1 1 d D U . . .
C192 C 0.0737(8) 0.7696(5) 0.2537(4) 0.092(3) Uani 1 1 d D U . . .
C193 C 0.7079(10) 0.6622(6) 0.3684(5) 0.085(2) Uani 1 1 d . U . . .
H193 H 0.748636 0.655421 0.373800 0.102 Uiso 1 1 calc R . . . .
C194 C -0.0633(8) 0.6200(5) 0.3110(4) 0.092(3) Uani 1 1 d D U . . .
C195 C -0.1148(10) 0.3474(6) 0.1026(5) 0.115(6) Uani 1 1 d D U . . .
H19A H -0.114833 0.358617 0.083416 0.172 Uiso 1 1 calc GR . . . .
H19B H -0.148335 0.331111 0.100765 0.172 Uiso 1 1 calc GR . . . .
H19C H -0.076948 0.334972 0.108717 0.172 Uiso 1 1 calc GR . . . .
C196 C 0.3605(9) 0.5220(5) 0.4708(4) 0.072(2) Uani 1 1 d . U . . .
C197 C 0.7328(9) 0.7117(5) 0.4060(4) 0.102(3) Uani 1 1 d D U . . .
C198 C 0.6328(10) 0.6405(6) 0.0998(5) 0.124(6) Uani 1 1 d D U . . .
H19D H 0.629785 0.665727 0.097927 0.186 Uiso 1 1 calc GR . . . .
H19E H 0.669179 0.632581 0.093119 0.186 Uiso 1 1 calc GR . . . .
H19F H 0.634587 0.633944 0.120564 0.186 Uiso 1 1 calc GR . . . .
C199 C 0.7520(10) 0.6947(5) 0.1639(5) 0.119(6) Uani 1 1 d D U . . .
H19G H 0.727978 0.685683 0.145534 0.179 Uiso 1 1 calc GR . . . .
H19H H 0.788132 0.705898 0.159374 0.179 Uiso 1 1 calc GR . . . .
H19I H 0.728354 0.711660 0.172714 0.179 Uiso 1 1 calc GR . . . .
C200 C 0.2603(9) 0.5737(5) 0.4085(4) 0.071(2) Uani 1 1 d . U . . .
H20A H 0.250432 0.568684 0.386970 0.086 Uiso 1 1 calc R . . . .
H20B H 0.223227 0.571111 0.416795 0.086 Uiso 1 1 calc R . . . .
C201 C 0.8241(10) 0.4677(4) 0.1957(5) 0.112(6) Uani 1 1 d D U . . .
H20C H 0.804438 0.464920 0.174995 0.167 Uiso 1 1 calc GR . . . .
H20D H 0.806549 0.451447 0.208144 0.167 Uiso 1 1 calc GR . . . .
H20E H 0.867103 0.462904 0.197514 0.167 Uiso 1 1 calc GR . . . .
C202 C 0.7471(10) 0.3570(6) 0.2907(4) 0.112(6) Uani 1 1 d D U . . .
H20F H 0.751028 0.381116 0.297335 0.168 Uiso 1 1 calc GR . . . .
H20G H 0.786402 0.348313 0.287989 0.168 Uiso 1 1 calc GR . . . .
H20H H 0.732149 0.342954 0.305523 0.168 Uiso 1 1 calc GR . . . .
C203 C 0.8189(11) 0.5267(5) 0.1799(5) 0.118(6) Uani 1 1 d D U . . .
H20I H 0.860756 0.533147 0.180093 0.177 Uiso 1 1 calc GR . . . .
H20J H 0.795243 0.547595 0.181631 0.177 Uiso 1 1 calc GR . . . .
H20K H 0.802791 0.514830 0.161325 0.177 Uiso 1 1 calc GR . . . .
C204 C 0.3925(8) 0.8116(6) 0.3862(5) 0.126(6) Uani 1 1 d D U . . .
H20L H 0.413739 0.790985 0.394943 0.189 Uiso 1 1 calc GR . . . .
H20M H 0.389008 0.828272 0.401906 0.189 Uiso 1 1 calc GR . . . .
H20N H 0.414977 0.822154 0.372124 0.189 Uiso 1 1 calc GR . . . .
C205 C 0.0099(9) 0.7608(7) 0.2504(6) 0.135(6) Uani 1 1 d D U . . .
H20O H 0.001802 0.739707 0.238475 0.203 Uiso 1 1 calc GR . . . .
H20P H -0.014303 0.779830 0.240401 0.203 Uiso 1 1 calc GR . . . .
H20Q H -0.000466 0.757002 0.269937 0.203 Uiso 1 1 calc GR . . . .
C206 C -0.1249(10) 0.3554(6) 0.1525(4) 0.120(6) Uani 1 1 d D U . . .
H20R H -0.088118 0.341940 0.158758 0.180 Uiso 1 1 calc GR . . . .
H20S H -0.159477 0.339730 0.149133 0.180 Uiso 1 1 calc GR . . . .
H20T H -0.129520 0.372022 0.168046 0.180 Uiso 1 1 calc GR . . . .
C207 C 0.6004(8) 0.4699(5) 0.3735(4) 0.062(2) Uani 1 1 d . U . . .
C208 C 0.6390(8) 0.4450(5) 0.3910(4) 0.066(2) Uani 1 1 d . U . . .
H208 H 0.663944 0.452686 0.408737 0.080 Uiso 1 1 calc R . . . .
C209 C -0.0288(7) 0.5579(6) -0.0332(5) 0.104(5) Uani 1 1 d D U . . .
H20U H -0.041000 0.533736 -0.036664 0.156 Uiso 1 1 calc GR . . . .
H20V H -0.047444 0.572026 -0.050081 0.156 Uiso 1 1 calc GR . . . .
H20W H -0.041586 0.566243 -0.015141 0.156 Uiso 1 1 calc GR . . . .
C210 C 0.6796(10) 0.3199(5) 0.2593(5) 0.118(6) Uani 1 1 d D U . . .
H21A H 0.650015 0.317405 0.272286 0.176 Uiso 1 1 calc GR . . . .
H21B H 0.711941 0.303108 0.264949 0.176 Uiso 1 1 calc GR . . . .
H21C H 0.660154 0.315843 0.238690 0.176 Uiso 1 1 calc GR . . . .
C211 C 0.7411(10) 0.3594(6) 0.2387(4) 0.118(6) Uani 1 1 d D U . . .
H21D H 0.742976 0.383920 0.233701 0.177 Uiso 1 1 calc DGR . . . .
H21E H 0.722877 0.346350 0.221037 0.177 Uiso 1 1 calc GR . . . .
H21F H 0.781758 0.350683 0.245905 0.177 Uiso 1 1 calc GR . . . .
C212 C 0.7236(10) 0.3980(5) 0.4273(4) 0.117(6) Uani 1 1 d D U . . .
H21G H 0.735776 0.420891 0.421281 0.175 Uiso 1 1 calc GR . . . .
H21H H 0.759009 0.383089 0.431941 0.175 Uiso 1 1 calc GR . . . .
H21I H 0.704937 0.400355 0.444835 0.175 Uiso 1 1 calc GR . . . .
C213 C 0.8091(8) 0.5515(5) 0.4306(4) 0.089(3) Uani 1 1 d D U . . .
C214 C 0.3067(8) 0.6814(4) 0.4769(4) 0.087(3) Uani 1 1 d D U . . .
C215 C 0.7138(10) 0.3613(6) 0.3850(4) 0.117(6) Uani 1 1 d D U . . .
H21J H 0.688816 0.341628 0.376848 0.175 Uiso 1 1 calc GR . . . .
H21K H 0.750706 0.352732 0.397357 0.175 Uiso 1 1 calc GR . . . .
H21L H 0.723881 0.375164 0.368712 0.175 Uiso 1 1 calc GR . . . .
C216 C 0.5871(7) 0.7832(6) 0.1552(6) 0.113(5) Uani 1 1 d D U . . .
H21M H 0.613186 0.770389 0.170913 0.169 Uiso 1 1 calc GR . . . .
H21N H 0.599605 0.807531 0.155818 0.169 Uiso 1 1 calc GR . . . .
H21O H 0.590203 0.773312 0.135910 0.169 Uiso 1 1 calc GR . . . .
C217 C 0.5332(8) 0.8193(5) 0.3064(4) 0.091(3) Uani 1 1 d D U . . .
C218 C 0.2739(10) 0.6198(5) -0.0347(4) 0.114(6) Uani 1 1 d D U . . .
H21P H 0.240585 0.606622 -0.029322 0.171 Uiso 1 1 calc DGR . . . .
H21Q H 0.300004 0.604136 -0.043463 0.171 Uiso 1 1 calc GR . . . .
H21R H 0.258124 0.637656 -0.049190 0.171 Uiso 1 1 calc GR . . . .
C219 C 0.1737(8) 0.3898(5) 0.0499(4) 0.065(2) Uani 1 1 d . U . . .
H219 H 0.187845 0.388404 0.031690 0.077 Uiso 1 1 calc R . . . .
C220 C 0.3978(10) 0.3203(5) 0.0649(4) 0.110(5) Uani 1 1 d D U . . .
H22A H 0.428243 0.320907 0.082995 0.165 Uiso 1 1 calc GR . . . .
H22B H 0.406544 0.301238 0.052240 0.165 Uiso 1 1 calc GR . . . .
H22C H 0.358148 0.316801 0.070080 0.165 Uiso 1 1 calc GR . . . .
C221 C 0.8289(12) 0.5163(4) 0.4399(6) 0.132(6) Uani 1 1 d D U . . .
H22D H 0.797324 0.504670 0.448222 0.199 Uiso 1 1 calc GR . . . .
H22E H 0.865517 0.517557 0.454903 0.199 Uiso 1 1 calc GR . . . .
H22F H 0.836941 0.503285 0.422704 0.199 Uiso 1 1 calc GR . . . .
C222 C 0.7955(11) 0.6390(5) 0.1679(5) 0.117(6) Uani 1 1 d D U . . .
H22G H 0.820914 0.623602 0.181792 0.175 Uiso 1 1 calc GR . . . .
H22H H 0.819687 0.649920 0.154777 0.175 Uiso 1 1 calc GR . . . .
H22I H 0.763111 0.625580 0.156019 0.175 Uiso 1 1 calc GR . . . .
C223 C 0.2629(10) 0.6662(6) 0.4933(5) 0.125(6) Uani 1 1 d D U . . .
H22J H 0.226027 0.660515 0.479438 0.188 Uiso 1 1 calc GR . . . .
H22K H 0.253833 0.682927 0.507941 0.188 Uiso 1 1 calc GR . . . .
H22L H 0.279714 0.645189 0.503443 0.188 Uiso 1 1 calc GR . . . .
C224 C 0.0364(7) 0.5605(4) -0.0297(3) 0.074(3) Uani 1 1 d D U . . .
C225 C 0.0871(11) 0.7949(7) 0.2783(5) 0.139(6) Uani 1 1 d D U . . .
H22M H 0.070670 0.786478 0.295378 0.209 Uiso 1 1 calc GR . . . .
H22N H 0.068808 0.817213 0.271879 0.209 Uiso 1 1 calc GR . . . .
H22O H 0.130613 0.797712 0.284053 0.209 Uiso 1 1 calc GR . . . .
C226 C 0.2212(10) 0.3021(7) 0.3506(5) 0.129(6) Uani 1 1 d D U . . .
H22P H 0.199552 0.281329 0.354897 0.193 Uiso 1 1 calc GR . . . .
H22Q H 0.229547 0.316724 0.368247 0.193 Uiso 1 1 calc GR . . . .
H22R H 0.259139 0.295296 0.344750 0.193 Uiso 1 1 calc GR . . . .
C227 C -0.0468(12) 0.4784(6) 0.3588(6) 0.140(6) Uani 1 1 d D U . . .
H22S H -0.088795 0.474504 0.349615 0.210 Uiso 1 1 calc GR . . . .
H22T H -0.035764 0.502357 0.355424 0.210 Uiso 1 1 calc GR . . . .
H22U H -0.041780 0.474063 0.380166 0.210 Uiso 1 1 calc GR . . . .
C228 C 0.4859(8) 0.3483(7) 0.4412(6) 0.127(6) Uani 1 1 d D U . . .
H22V H 0.481102 0.323203 0.442341 0.190 Uiso 1 1 calc GR . . . .
H22W H 0.513032 0.356444 0.459000 0.190 Uiso 1 1 calc GR . . . .
H22X H 0.502650 0.354148 0.423617 0.190 Uiso 1 1 calc GR . . . .
C229 C 0.8608(10) 0.5709(6) 0.4243(5) 0.134(6) Uani 1 1 d D U . . .
H22Y H 0.895795 0.555622 0.426426 0.201 Uiso 1 1 calc GR . . . .
H H 0.869394 0.590199 0.438291 0.201 Uiso 1 1 calc GR . . . .
HA H 0.851869 0.579926 0.404031 0.201 Uiso 1 1 calc DGR . . . .
C230 C 0.0749(9) 0.3082(6) 0.0423(5) 0.123(6) Uani 1 1 d D U . . .
H23A H 0.038372 0.320780 0.044364 0.185 Uiso 1 1 calc GR . . . .
H23B H 0.091745 0.297068 0.061145 0.185 Uiso 1 1 calc GR . . . .
H23C H 0.065265 0.290579 0.026827 0.185 Uiso 1 1 calc GR . . . .
C231 C 0.8690(10) 0.5122(6) 0.2278(5) 0.124(6) Uani 1 1 d D U . . .
H23D H 0.877478 0.493379 0.242300 0.187 Uiso 1 1 calc GR . . . .
H23E H 0.861172 0.533534 0.238016 0.187 Uiso 1 1 calc GR . . . .
H23F H 0.903538 0.515581 0.218062 0.187 Uiso 1 1 calc GR . . . .
C232 C 0.8184(10) 0.6778(6) 0.2081(4) 0.121(6) Uani 1 1 d D U . . .
H23G H 0.805435 0.698058 0.218112 0.182 Uiso 1 1 calc GR . . . .
H23H H 0.853289 0.683937 0.199281 0.182 Uiso 1 1 calc GR . . . .
H23I H 0.829359 0.659141 0.222526 0.182 Uiso 1 1 calc GR . . . .
C233 C 0.2891(11) 0.6719(5) -0.0067(5) 0.121(6) Uani 1 1 d D U . . .
H23J H 0.251307 0.672554 0.000760 0.181 Uiso 1 1 calc GR . . . .
H23K H 0.283164 0.682060 -0.026601 0.181 Uiso 1 1 calc GR . . . .
H23L H 0.319756 0.684995 0.006570 0.181 Uiso 1 1 calc GR . . . .
C234 C -0.1020(12) 0.6021(6) 0.2864(5) 0.140(6) Uani 1 1 d D U . . .
H23M H -0.123958 0.619289 0.272893 0.210 Uiso 1 1 calc GR . . . .
H23N H -0.130504 0.587346 0.294247 0.210 Uiso 1 1 calc GR . . . .
H23O H -0.077214 0.587935 0.275652 0.210 Uiso 1 1 calc GR . . . .
C235 C 0.3719(7) 0.6363(6) -0.0125(5) 0.120(6) Uani 1 1 d D U . . .
H23P H 0.397334 0.646649 0.004842 0.180 Uiso 1 1 calc GR . . . .
H23Q H 0.375143 0.649805 -0.030202 0.180 Uiso 1 1 calc GR . . . .
H23R H 0.385017 0.612499 -0.015019 0.180 Uiso 1 1 calc GR . . . .
C236 C 0.2925(10) 0.7996(6) 0.3927(5) 0.118(6) Uani 1 1 d D U . . .
H23S H 0.251883 0.793776 0.382548 0.178 Uiso 1 1 calc GR . . . .
H23T H 0.291835 0.821878 0.402804 0.178 Uiso 1 1 calc GR . . . .
H23U H 0.307150 0.781618 0.407239 0.178 Uiso 1 1 calc GR . . . .
C237 C 0.1764(12) 0.2993(7) 0.2995(4) 0.137(6) Uani 1 1 d D U . . .
H23V H 0.211448 0.284189 0.300372 0.206 Uiso 1 1 calc GR . . . .
H23W H 0.172255 0.313841 0.281737 0.206 Uiso 1 1 calc GR . . . .
H23X H 0.140316 0.285104 0.298601 0.206 Uiso 1 1 calc GR . . . .
C238 C 0.7924(11) 0.5682(6) 0.4572(5) 0.134(6) Uani 1 1 d D U . . .
H23Y H 0.790426 0.593288 0.454348 0.201 Uiso 1 1 calc GR . . . .
HB H 0.822539 0.562617 0.474668 0.201 Uiso 1 1 calc GR . . . .
HC H 0.753130 0.559570 0.459967 0.201 Uiso 1 1 calc GR . . . .
C239 C -0.1812(11) 0.5555(6) 0.0325(4) 0.119(6) Uani 1 1 d D U . . .
H23Z H -0.140914 0.551417 0.028259 0.178 Uiso 1 1 calc GR . . . .
HD H -0.195850 0.578006 0.024551 0.178 Uiso 1 1 calc GR . . . .
HE H -0.208323 0.537259 0.023247 0.178 Uiso 1 1 calc GR . . . .
C240 C -0.2200(11) 0.5278(6) 0.0708(5) 0.133(6) Uani 1 1 d D U . . .
H24A H -0.212385 0.506752 0.060204 0.199 Uiso 1 1 calc GR . . . .
H24B H -0.261447 0.535405 0.063864 0.199 Uiso 1 1 calc GR . . . .
H24C H -0.213818 0.523163 0.092084 0.199 Uiso 1 1 calc GR . . . .
C241 C 0.1242(9) 0.3260(7) 0.3332(6) 0.139(6) Uani 1 1 d D U . . .
H24D H 0.096173 0.310025 0.321213 0.208 Uiso 1 1 calc GR . . . .
H24E H 0.110805 0.349836 0.328830 0.208 Uiso 1 1 calc GR . . . .
H24F H 0.125364 0.321171 0.354267 0.208 Uiso 1 1 calc GR . . . .
C242 C 0.2921(11) 0.7178(5) 0.4714(5) 0.123(6) Uani 1 1 d D U . . .
H24G H 0.324840 0.729200 0.463786 0.185 Uiso 1 1 calc GR . . . .
H24H H 0.286658 0.728940 0.489905 0.185 Uiso 1 1 calc GR . . . .
H24I H 0.254970 0.719781 0.456747 0.185 Uiso 1 1 calc GR . . . .
C243 C -0.0773(12) 0.6572(5) 0.3085(6) 0.133(6) Uani 1 1 d D U . . .
H24J H -0.084893 0.665833 0.327512 0.200 Uiso 1 1 calc GR . . . .
H24K H -0.112988 0.660773 0.293192 0.200 Uiso 1 1 calc GR . . . .
H24L H -0.043275 0.669654 0.303000 0.200 Uiso 1 1 calc GR . . . .
C244 C 0.0569(9) 0.5365(6) -0.0506(5) 0.115(6) Uani 1 1 d D U . . .
H24M H 0.100845 0.536947 -0.047623 0.173 Uiso 1 1 calc GR . . . .
H24N H 0.040267 0.543551 -0.070894 0.173 Uiso 1 1 calc GR . . . .
H24O H 0.043424 0.513047 -0.047097 0.173 Uiso 1 1 calc GR . . . .
C245 C 0.6690(11) 0.4818(5) 0.1040(5) 0.121(6) Uani 1 1 d D U . . .
H24P H 0.647163 0.501579 0.094015 0.182 Uiso 1 1 calc GR . . . .
H24Q H 0.696983 0.472835 0.091887 0.182 Uiso 1 1 calc GR . . . .
H24R H 0.691343 0.489069 0.123346 0.182 Uiso 1 1 calc GR . . . .
C246 C 0.5556(10) 0.6484(6) 0.0575(5) 0.124(6) Uani 1 1 d D U . . .
H24S H 0.527829 0.635957 0.042156 0.186 Uiso 1 1 calc GR . . . .
H24T H 0.588533 0.657982 0.048856 0.186 Uiso 1 1 calc GR . . . .
H24U H 0.534196 0.667141 0.065439 0.186 Uiso 1 1 calc GR . . . .
C247 C 0.6616(11) 0.4284(6) 0.1280(5) 0.125(6) Uani 1 1 d D U . . .
H24V H 0.703258 0.436111 0.133667 0.187 Uiso 1 1 calc GR . . . .
H24W H 0.660383 0.406305 0.117541 0.187 Uiso 1 1 calc GR . . . .
H24X H 0.643903 0.425609 0.145859 0.187 Uiso 1 1 calc GR . . . .
C248 C 0.1742(8) 0.3125(6) 0.0327(5) 0.119(6) Uani 1 1 d D U . . .
H24Y H 0.172899 0.304099 0.012442 0.179 Uiso 1 1 calc GR . . . .
HF H 0.176808 0.292788 0.046286 0.179 Uiso 1 1 calc GR . . . .
HG H 0.209375 0.327382 0.038441 0.179 Uiso 1 1 calc GR . . . .
C249 C 0.6059(11) 0.4366(6) 0.0802(4) 0.128(6) Uani 1 1 d D U . . .
H24Z H 0.603282 0.411757 0.084081 0.192 Uiso 1 1 calc GR . . . .
HH H 0.634310 0.440485 0.066787 0.192 Uiso 1 1 calc GR . . . .
HI H 0.566287 0.445292 0.071070 0.192 Uiso 1 1 calc GR . . . .
C250 C 0.6042(11) 0.5940(5) 0.0675(5) 0.122(6) Uani 1 1 d D U . . .
H25C H 0.604685 0.573832 0.080513 0.183 Uiso 1 1 calc GR . . . .
H25D H 0.645062 0.599045 0.064633 0.183 Uiso 1 1 calc GR . . . .
H25E H 0.578752 0.589092 0.048326 0.183 Uiso 1 1 calc GR . . . .
C251 C 0.0817(12) 0.7890(7) 0.2268(5) 0.136(6) Uani 1 1 d D U . . .
H25F H 0.123574 0.787339 0.224250 0.203 Uiso 1 1 calc GR . . . .
H25G H 0.071248 0.813350 0.229018 0.203 Uiso 1 1 calc GR . . . .
H25H H 0.055519 0.779194 0.209470 0.203 Uiso 1 1 calc GR . . . .
C252 C 0.0734(10) 0.4529(6) 0.3155(5) 0.090(2) Uani 1 1 d . U . . .
H252 H 0.058164 0.431227 0.307908 0.108 Uiso 1 1 calc DR . . . .
C253 C 0.3655(8) 0.6792(6) 0.4961(5) 0.126(6) Uani 1 1 d D U . . .
H25I H 0.362344 0.665505 0.513736 0.189 Uiso 1 1 calc GR . . . .
H25J H 0.379728 0.702475 0.502100 0.189 Uiso 1 1 calc GR . . . .
H25K H 0.393941 0.668034 0.485317 0.189 Uiso 1 1 calc GR . . . .
C254 C 0.0492(11) 0.5960(5) -0.0397(6) 0.127(6) Uani 1 1 d D U . . .
H25L H 0.073689 0.608528 -0.023225 0.190 Uiso 1 1 calc GR . . . .
H25M H 0.011362 0.608349 -0.046089 0.190 Uiso 1 1 calc GR . . . .
H25N H 0.070976 0.594402 -0.056222 0.190 Uiso 1 1 calc GR . . . .
C255 C 0.0096(12) 0.4265(6) 0.3671(5) 0.141(6) Uani 1 1 d D U . . .
H25O H 0.040181 0.434795 0.383427 0.212 Uiso 1 1 calc GR . . . .
H25P H 0.025909 0.407289 0.357036 0.212 Uiso 1 1 calc GR . . . .
H25Q H -0.025526 0.418453 0.374871 0.212 Uiso 1 1 calc GR . . . .
C256 C -0.2039(12) 0.5888(5) 0.0720(5) 0.134(6) Uani 1 1 d D U . . .
H25R H -0.210455 0.588671 0.092507 0.200 Uiso 1 1 calc GR . . . .
H25S H -0.242179 0.592802 0.058582 0.200 Uiso 1 1 calc GR . . . .
H25T H -0.175723 0.607300 0.069440 0.200 Uiso 1 1 calc GR . . . .
C257 C 0.7843(11) 0.7219(7) 0.3923(5) 0.142(6) Uani 1 1 d D U . . .
H25U H 0.811407 0.702114 0.392381 0.213 Uiso 1 1 calc GR . . . .
H25V H 0.805849 0.740981 0.403536 0.213 Uiso 1 1 calc GR . . . .
H25W H 0.769832 0.729274 0.371809 0.213 Uiso 1 1 calc GR . . . .
C258 C 0.3814(10) 0.3379(6) 0.4335(5) 0.126(6) Uani 1 1 d D U . . .
H25X H 0.387726 0.324361 0.416228 0.188 Uiso 1 1 calc GR . . . .
H25Y H 0.341333 0.348333 0.429398 0.188 Uiso 1 1 calc GR . . . .
HJ H 0.384685 0.322714 0.450774 0.188 Uiso 1 1 calc GR . . . .
C259 C -0.0792(12) 0.6077(7) 0.3386(4) 0.133(6) Uani 1 1 d D U . . .
H25Z H -0.073989 0.582548 0.339986 0.199 Uiso 1 1 calc GR . . . .
HK H -0.121077 0.613539 0.339009 0.199 Uiso 1 1 calc GR . . . .
HL H -0.053115 0.618720 0.355412 0.199 Uiso 1 1 calc GR . . . .
C260 C 0.5661(11) 0.8288(7) 0.2822(5) 0.133(6) Uani 1 1 d D U . . .
H26A H 0.546742 0.848859 0.271419 0.200 Uiso 1 1 calc GR . . . .
H26B H 0.565386 0.809262 0.268574 0.200 Uiso 1 1 calc GR . . . .
H26C H 0.607722 0.834555 0.290760 0.200 Uiso 1 1 calc GR . . . .
C261 C 0.7097(11) 0.7433(6) 0.4177(6) 0.145(6) Uani 1 1 d D U . . .
H26D H 0.698947 0.760086 0.401589 0.217 Uiso 1 1 calc GR . . . .
H26E H 0.740688 0.753234 0.433097 0.217 Uiso 1 1 calc GR . . . .
H26F H 0.674166 0.737744 0.426146 0.217 Uiso 1 1 calc GR . . . .
C262 C -0.0432(13) 0.4393(7) 0.3192(5) 0.146(6) Uani 1 1 d D U . . .
H26G H -0.048706 0.414599 0.322618 0.219 Uiso 1 1 calc GR . . . .
H26H H -0.021894 0.442215 0.302547 0.219 Uiso 1 1 calc DGR . . . .
H26I H -0.082467 0.450599 0.314457 0.219 Uiso 1 1 calc GR . . . .
C263 C 0.4811(8) 0.8427(6) 0.3026(6) 0.132(6) Uani 1 1 d D U . . .
H26J H 0.468284 0.845935 0.321679 0.198 Uiso 1 1 calc GR . . . .
H26K H 0.448098 0.832540 0.288368 0.198 Uiso 1 1 calc GR . . . .
H26L H 0.492082 0.865065 0.295124 0.198 Uiso 1 1 calc GR . . . .
C264 C 0.4249(12) 0.3802(6) 0.4686(4) 0.124(6) Uani 1 1 d D U . . .
H26M H 0.433362 0.362155 0.483787 0.186 Uiso 1 1 calc GR . . . .
H26N H 0.384962 0.389902 0.468679 0.186 Uiso 1 1 calc GR . . . .
H26O H 0.455026 0.398539 0.472877 0.186 Uiso 1 1 calc GR . . . .
C265 C 0.7570(13) 0.6897(6) 0.4315(5) 0.144(7) Uani 1 1 d D U . . .
H26P H 0.725245 0.684538 0.442740 0.215 Uiso 1 1 calc GR . . . .
H26Q H 0.789819 0.701882 0.444259 0.215 Uiso 1 1 calc GR . . . .
H26R H 0.772118 0.668129 0.424428 0.215 Uiso 1 1 calc GR . . . .
C266 C 0.4885(10) 0.7708(7) 0.1309(5) 0.144(6) Uani 1 1 d D U . . .
H26S H 0.477528 0.746297 0.131537 0.215 Uiso 1 1 calc GR . . . .
H26T H 0.511890 0.774328 0.115133 0.215 Uiso 1 1 calc GR . . . .
H26U H 0.452036 0.784871 0.126857 0.215 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 Bi6 3.6682(7) . ?
Bi1 Bi7 3.6021(7) . ?
Bi1 O1 2.149(8) . ?
Bi1 O12 2.653(9) . ?
Bi1 O22 2.249(9) . ?
Bi1 O39 2.479(8) . ?
Bi1 O43 2.050(8) . ?
Bi2 Bi9 3.6841(7) . ?
Bi2 Bi10 3.6629(8) . ?
Bi2 O2 2.129(8) . ?
Bi2 O15 2.350(9) . ?
Bi2 O16 2.279(9) . ?
Bi2 O24 2.354(9) . ?
Bi2 O39 2.425(9) . ?
Bi3 Bi4 3.6470(7) . ?
Bi3 O3 2.108(8) . ?
Bi3 O12 2.284(9) . ?
Bi3 O13 2.341(8) . ?
Bi3 O34 2.463(10) . ?
Bi3 O44 2.207(9) . ?
Bi4 Bi6 3.6308(7) . ?
Bi4 Bi12 3.6412(8) . ?
Bi4 O3 2.209(8) . ?
Bi4 O10 2.209(8) . ?
Bi4 O13 2.434(8) . ?
Bi4 O14 2.409(9) . ?
Bi4 O41 2.440(9) . ?
Bi4 O43 2.433(8) . ?
Bi5 Bi15 3.5990(8) . ?
Bi5 O8 2.141(9) . ?
Bi5 O9 2.621(8) . ?
Bi5 O24 2.565(9) . ?
Bi5 O27 2.230(9) . ?
Bi5 O41 2.089(8) . ?
Bi6 Bi7 3.6133(8) . ?
Bi6 Bi8 3.6529(7) . ?
Bi6 Bi15 3.6356(7) . ?
Bi6 Bi17 3.6120(8) . ?
Bi6 Bi18 3.5608(9) . ?
Bi6 O4 2.292(8) . ?
Bi6 O5 2.361(8) . ?
Bi6 O41 2.322(8) . ?
Bi6 O43 2.299(8) . ?
Bi6 O45 2.316(8) . ?
Bi7 Bi9 3.5778(7) . ?
Bi7 O1 2.156(7) . ?
Bi7 O4 2.078(8) . ?
Bi7 O19 2.285(9) . ?
Bi7 O22 2.385(10) . ?
Bi8 O4 2.466(8) . ?
Bi8 O5 2.433(8) . ?
Bi8 O7 2.410(8) . ?
Bi8 O20 2.374(9) . ?
Bi8 O33 2.421(10) . ?
Bi8 O38 2.398(9) . ?
Bi8 O42 2.393(9) . ?
Bi9 Bi10 3.6771(8) . ?
Bi9 Bi13 3.6625(7) . ?
Bi9 O1 2.427(8) . ?
Bi9 O2 2.252(8) . ?
Bi9 O6 2.278(8) . ?
Bi9 O15 2.523(8) . ?
Bi9 O19 2.278(9) . ?
Bi9 O29 2.480(9) . ?
Bi10 Bi15 3.5395(8) . ?
Bi10 O2 2.230(8) . ?
Bi10 O6 2.292(9) . ?
Bi10 O8 2.402(9) . ?
Bi10 O16 2.570(9) . ?
Bi10 O23 2.550(9) . ?
Bi10 O28 2.256(8) . ?
Bi11 O7 2.122(8) . ?
Bi11 O20 2.398(9) . ?
Bi11 O31 2.410(10) . ?
Bi11 O37 2.226(9) . ?
Bi11 O66 2.160(10) . ?
Bi12 O9 2.246(9) . ?
Bi12 O10 2.116(8) . ?
Bi12 O14 2.398(9) . ?
Bi12 O25 2.185(10) . ?
Bi12 O30 2.429(10) . ?
Bi13 O6 2.480(8) . ?
Bi13 O19 2.111(10) . ?
Bi13 O28 2.158(9) . ?
Bi13 O33 2.274(9) . ?
Bi14 O26 2.194(10) . ?
Bi14 O32 2.476(10) . ?
Bi14 O38 2.401(12) . ?
Bi14 O40 2.200(9) . ?
Bi14 O42 2.102(8) . ?
Bi15 O5 2.084(8) . ?
Bi15 O8 2.144(9) . ?
Bi15 O27 2.449(10) . ?
Bi15 O28 2.225(9) . ?
Bi16 O6 2.102(8) . ?
Bi16 O17 2.212(10) . ?
Bi16 O18 2.187(9) . ?
Bi16 O23 2.392(10) . ?
Bi16 O29 2.352(10) . ?
Bi17 Bi19 3.6169(9) . ?
Bi17 O3 2.600(8) . ?
Bi17 O4 2.697(8) . ?
Bi17 O7 2.347(8) . ?
Bi17 O11 2.255(8) . ?
Bi17 O43 2.750(8) . ?
Bi17 O45 2.164(7) . ?
Bi18 O5 2.540(9) . ?
Bi18 O10 2.581(9) . ?
Bi18 O21 2.426(8) . ?
Bi18 O41 2.654(8) . ?
Bi18 O42 2.419(8) . ?
Bi18 O45 2.151(7) . ?
Bi19 Bi20 3.5619(10) . ?
Bi19 O7 2.368(9) . ?
Bi19 O11 2.242(11) . ?
Bi19 O21 2.239(10) . ?
Bi19 O31 2.241(10) . ?
Bi19 O32 2.230(9) . ?
Bi19 O35 2.211(14) . ?
Bi19 O42 2.380(9) . ?
Bi20 O3 2.402(8) . ?
Bi20 O10 2.386(8) . ?
Bi20 O11 2.186(9) . ?
Bi20 O21 2.172(10) . ?
Bi20 O30 2.243(12) . ?
Bi20 O34 2.268(10) . ?
Bi20 O36 2.148(13) . ?
O9 C3 1.356(18) . ?
O12 C96 1.375(17) . ?
O13 C4 1.375(17) . ?
O14 C9 1.350(17) . ?
O15 C42 1.389(17) . ?
O16 C23 1.348(16) . ?
O17 C14 1.359(18) . ?
O18 C10 1.365(18) . ?
O20 C39 1.37(2) . ?
O23 C8 1.361(18) . ?
O24 C5 1.377(16) . ?
O25 C73 1.35(2) . ?
O26 C29 1.40(2) . ?
O29 C22 1.328(19) . ?
O30 C123 1.36(2) . ?
O31 C54 1.395(18) . ?
O32 C172 1.379(11) . ?
O34 C109 1.342(19) . ?
O35 N71 1.34(2) . ?
O36 N71 1.17(2) . ?
O37 C19 1.39(2) . ?
O38 C37 1.35(2) . ?
O39 C1 1.393(16) . ?
O40 C24 1.380(19) . ?
O44 C152 1.345(18) . ?
O46 N71 1.486(10) . ?
C1 C6 1.37(2) . ?
C1 C165 1.41(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C27 1.48(2) . ?
C2 C138 1.49(2) . ?
C3 C17 1.34(2) . ?
C3 C103 1.43(2) . ?
C4 C27 1.41(2) . ?
C4 C108 1.35(2) . ?
C5 C99 1.41(2) . ?
C5 C135 1.42(2) . ?
C6 C34 1.52(2) . ?
C6 C133 1.38(2) . ?
C7 C11 1.47(2) . ?
C7 C14 1.41(2) . ?
C7 C44 1.42(2) . ?
C8 C13 1.40(2) . ?
C8 C20 1.41(2) . ?
C9 C30 1.42(2) . ?
C9 C138 1.42(2) . ?
C10 C16 1.40(2) . ?
C10 C31 1.40(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C16 1.54(2) . ?
C12 C22 1.42(2) . ?
C12 C38 1.44(2) . ?
C12 C219 1.43(2) . ?
C13 C74 1.39(2) . ?
C13 C113 1.51(2) . ?
C14 C43 1.41(2) . ?
C15 C73 1.45(2) . ?
C15 C121 1.50(3) . ?
C15 C130 1.38(3) . ?
C16 C40 1.40(2) . ?
C17 C107 1.55(2) . ?
C17 C140 1.40(2) . ?
C18 H18 0.9300 . ?
C18 C31 1.36(2) . ?
C18 C143 1.43(2) . ?
C19 C267 1.37(3) . ?
C19 C70 1.36(3) . ?
C20 C57 1.54(2) . ?
C20 C68 1.37(2) . ?
C21 C34 1.49(2) . ?
C21 C36 1.38(2) . ?
C21 C42 1.40(2) . ?
C22 C35 1.43(2) . ?
C23 C62 1.40(2) . ?
C23 C115 1.43(2) . ?
C24 C33 1.44(3) . ?
C24 C41 1.39(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C48 1.54(2) . ?
C25 C70 1.52(3) . ?
C26 H26 0.9300 . ?
C26 C33 1.38(2) . ?
C26 C72 1.44(3) . ?
C27 C124 1.38(2) . ?
C28 C124 1.41(2) . ?
C28 C144 1.41(3) . ?
C28 C148 1.50(2) . ?
C29 C45 1.39(2) . ?
C29 C75 1.34(2) . ?
C30 C60 1.44(2) . ?
C30 C107 1.43(2) . ?
C31 C65 1.56(2) . ?
C32 C54 1.38(2) . ?
C32 C112 1.39(2) . ?
C32 C200 1.55(2) . ?
C33 C105 1.50(3) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C65 1.54(2) . ?
C35 C67 1.39(2) . ?
C36 H36 0.9300 . ?
C36 C63 1.42(2) . ?
C37 C61 1.39(3) . ?
C37 C100 1.40(3) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C49 1.52(2) . ?
C39 C64 1.42(3) . ?
C39 C79 1.40(3) . ?
C40 H40 0.9300 . ?
C40 C143 1.34(3) . ?
C41 C53 1.53(3) . ?
C41 C88 1.40(3) . ?
C42 C49 1.38(2) . ?
C43 C52 1.33(2) . ?
C43 C57 1.52(2) . ?
C44 H44 0.9300 . ?
C44 C126 1.39(2) . ?
C45 C78 1.36(2) . ?
C45 C122 1.55(2) . ?
C267 C69 1.53(3) . ?
C267 C77 1.34(3) . ?
C47 H47 0.9300 . ?
C47 C48 1.40(2) . ?
C47 C85 1.37(2) . ?
C48 C139 1.33(2) . ?
C49 C55 1.42(2) . ?
C50 H50 0.9300 . ?
C50 C76 1.42(2) . ?
C50 C115 1.39(2) . ?
C51 C123 1.39(3) . ?
C51 C159 1.51(3) . ?
C51 C193 1.39(3) . ?
C52 H52 0.9300 . ?
C52 C126 1.42(2) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C100 1.47(3) . ?
C54 C129 1.40(2) . ?
C55 H55 0.9300 . ?
C55 C63 1.35(2) . ?
C56 H56 0.9300 . ?
C56 C62 1.39(2) . ?
C56 C76 1.37(2) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C73 1.35(3) . ?
C58 C80 1.39(2) . ?
C58 C104 1.52(2) . ?
C59 C82 1.38(2) . ?
C59 C127 1.51(2) . ?
C59 C139 1.39(2) . ?
C60 H60 0.9300 . ?
C60 C137 1.37(3) . ?
C61 C132 1.51(3) . ?
C61 C178 1.42(3) . ?
C62 C113 1.52(2) . ?
C63 C91 1.55(2) . ?
C64 C69 1.46(3) . ?
C64 C252 1.46(3) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
O66 C139 1.390(18) . ?
C67 H67 0.9300 . ?
C67 C106 1.37(2) . ?
C68 H68 0.9300 . ?
C68 C119 1.39(2) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C70 C86 1.45(3) . ?
C72 C88 1.38(3) . ?
C72 C192 1.55(2) . ?
C74 H74 0.9300 . ?
C74 C119 1.37(2) . ?
C75 C83 1.43(3) . ?
C75 C105 1.50(2) . ?
C76 C89 1.51(2) . ?
C77 H77 0.9300 . ?
C77 C87 1.44(3) . ?
C78 H78 0.9300 . ?
C78 C81 1.38(3) . ?
C79 C116 1.41(3) . ?
C79 C132 1.48(3) . ?
C80 H80 0.9300 . ?
C80 C92 1.36(3) . ?
C81 C83 1.40(3) . ?
C81 C94 1.55(2) . ?
C82 H82 0.9300 . ?
C82 C85 1.41(3) . ?
C83 H83 0.9300 . ?
C84 C116 1.41(3) . ?
C84 C147 1.48(3) . ?
C84 C252 1.33(3) . ?
C85 C118 1.53(2) . ?
C86 H86 0.9300 . ?
C86 C87 1.38(3) . ?
C87 C168 1.51(3) . ?
C88 H88 0.9300 . ?
C89 C218 1.440(13) . ?
C89 C233 1.426(13) . ?
C89 C235 1.454(13) . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C90 C217 1.424(13) . ?
C91 C169 1.452(13) . ?
C91 C188 1.436(13) . ?
C91 C220 1.447(13) . ?
C92 C130 1.39(3) . ?
C92 C217 1.56(3) . ?
C93 C126 1.50(2) . ?
C93 C239 1.451(13) . ?
C93 C240 1.431(13) . ?
C93 C256 1.454(13) . ?
C94 C95 1.441(13) . ?
C94 C204 1.431(13) . ?
C94 C236 1.448(13) . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
C96 C97 1.42(2) . ?
C96 C162 1.39(2) . ?
C97 C153 1.50(2) . ?
C97 C163 1.39(2) . ?
C98 H98 0.9300 . ?
C98 C120 1.36(2) . ?
C98 C165 1.40(2) . ?
C99 C134 1.50(2) . ?
C99 C157 1.40(2) . ?
C100 C114 1.43(3) . ?
C101 C109 1.43(3) . ?
C101 C117 1.38(2) . ?
C101 C159 1.46(3) . ?
C102 H102 0.9300 . ?
C102 C110 1.36(2) . ?
C102 C135 1.39(2) . ?
C103 C104 1.50(2) . ?
C103 C128 1.37(2) . ?
C104 H10A 0.9700 . ?
C104 H10B 0.9700 . ?
C105 H10C 0.9700 . ?
C105 H10D 0.9700 . ?
C106 C191 1.55(2) . ?
C106 C219 1.41(2) . ?
C107 H10E 0.9700 . ?
C107 H10F 0.9700 . ?
C108 C144 1.41(2) . ?
C108 C153 1.55(2) . ?
C109 C158 1.41(2) . ?
C110 C136 1.54(2) . ?
C110 C157 1.42(2) . ?
C111 H11C 0.9700 . ?
C111 H11D 0.9700 . ?
C111 C115 1.51(2) . ?
C111 C135 1.49(2) . ?
C112 H112 0.9300 . ?
C112 C196 1.34(2) . ?
C113 H11E 0.9700 . ?
C113 H11F 0.9700 . ?
C114 H114 0.9300 . ?
C114 C180 1.37(3) . ?
C116 H116 0.9300 . ?
C117 H117 0.9300 . ?
C117 C182 1.42(3) . ?
C118 C228 1.449(13) . ?
C118 C258 1.436(13) . ?
C118 C264 1.440(13) . ?
C119 C224 1.48(2) . ?
C120 C133 1.41(2) . ?
C120 C146 1.50(2) . ?
C121 H12A 0.9700 . ?
C121 H12B 0.9700 . ?
C121 C145 1.51(3) . ?
C122 H12C 0.9700 . ?
C122 H12D 0.9700 . ?
C122 C173 1.50(2) . ?
C123 C145 1.40(3) . ?
C124 H124 0.9300 . ?
C125 H125 0.9300 . ?
C125 C129 1.37(2) . ?
C125 C196 1.44(2) . ?
C127 H12E 0.9700 . ?
C127 H12F 0.9700 . ?
C127 C129 1.48(2) . ?
C128 H128 0.9300 . ?
C128 C183 1.44(2) . ?
C130 H130 0.9300 . ?
C131 H131 0.9300 . ?
C131 C137 1.41(3) . ?
C131 C138 1.38(2) . ?
C132 H13A 0.9700 . ?
C132 H13B 0.9700 . ?
C133 H133 0.9300 . ?
C134 H13C 0.9700 . ?
C134 H13D 0.9700 . ?
C134 C165 1.51(2) . ?
C136 C198 1.446(13) . ?
C136 C246 1.434(13) . ?
C136 C250 1.460(13) . ?
C137 C186 1.53(2) . ?
C140 H140 0.9300 . ?
C140 C183 1.36(2) . ?
C141 H141 0.9300 . ?
C141 C145 1.39(3) . ?
C141 C184 1.44(3) . ?
C142 C166 1.447(13) . ?
C142 C167 1.447(13) . ?
C142 C187 1.443(13) . ?
C142 C196 1.54(2) . ?
C143 C190 1.57(2) . ?
C144 H144 0.9300 . ?
C146 C245 1.423(13) . ?
C146 C247 1.464(13) . ?
C146 C249 1.436(13) . ?
C147 C227 1.433(13) . ?
C147 C255 1.449(13) . ?
C147 C262 1.429(13) . ?
C148 C201 1.440(13) . ?
C148 C203 1.462(13) . ?
C148 C231 1.450(13) . ?
C149 C150 1.39(2) . ?
C149 C155 1.57(2) . ?
C149 C163 1.38(2) . ?
C150 H150 0.9300 . ?
C150 C162 1.40(2) . ?
C151 C152 1.42(2) . ?
C151 C154 1.41(2) . ?
C151 C177 1.49(2) . ?
C152 C207 1.41(2) . ?
C153 H15A 0.9700 . ?
C153 H15B 0.9700 . ?
C154 H154 0.9300 . ?
C154 C161 1.36(2) . ?
C155 C202 1.453(13) . ?
C155 C210 1.436(13) . ?
C155 C211 1.450(13) . ?
C156 H15C 0.9700 . ?
C156 H15D 0.9700 . ?
C156 C158 1.48(2) . ?
C156 C207 1.52(2) . ?
C157 H157 0.9300 . ?
C158 C164 1.43(2) . ?
C159 H15E 0.9700 . ?
C159 H15F 0.9700 . ?
C160 C161 1.54(2) . ?
C160 C189 1.457(13) . ?
C160 C212 1.435(13) . ?
C160 C215 1.442(13) . ?
C161 C208 1.36(2) . ?
C162 C177 1.51(2) . ?
C163 H163 0.9300 . ?
C164 H164 0.9300 . ?
C164 C182 1.33(3) . ?
C166 H16A 0.9600 . ?
C166 H16B 0.9600 . ?
C166 H16C 0.9600 . ?
C167 H16D 0.9600 . ?
C167 H16E 0.9600 . ?
C167 H16F 0.9600 . ?
C168 C226 1.445(13) . ?
C168 C237 1.448(13) . ?
C168 C241 1.440(13) . ?
C169 H16G 0.9600 . ?
C169 H16H 0.9600 . ?
C169 H16I 0.9600 . ?
C170 C183 1.52(2) . ?
C170 C185 1.432(13) . ?
C170 C216 1.435(13) . ?
C170 C266 1.453(13) . ?
C171 C172 1.3900 . ?
C171 C176 1.3900 . ?
C171 C200 1.53(2) . ?
C172 C173 1.3900 . ?
C173 C174 1.3900 . ?
C174 H174 0.9300 . ?
C174 C175 1.3900 . ?
C175 C176 1.3900 . ?
C175 C214 1.559(18) . ?
C176 H176 0.9300 . ?
C177 H17A 0.9700 . ?
C177 H17B 0.9700 . ?
C178 H178 0.9300 . ?
C178 C180 1.39(3) . ?
C179 H17C 0.9600 . ?
C179 H17D 0.9600 . ?
C179 H17E 0.9600 . ?
C179 C190 1.441(13) . ?
C180 C194 1.49(3) . ?
C181 H18A 0.9600 . ?
C181 H18B 0.9600 . ?
C181 H18C 0.9600 . ?
C181 C191 1.441(13) . ?
C182 C213 1.57(2) . ?
C184 C193 1.32(3) . ?
C184 C197 1.56(3) . ?
C185 H18D 0.9600 . ?
C185 H18E 0.9600 . ?
C185 H18F 0.9600 . ?
C186 C199 1.438(13) . ?
C186 C222 1.461(13) . ?
C186 C232 1.439(13) . ?
C187 H18G 0.9600 . ?
C187 H18H 0.9600 . ?
C187 H18I 0.9600 . ?
C188 H18J 0.9600 . ?
C188 H18K 0.9600 . ?
C188 H18L 0.9600 . ?
C189 H18M 0.9600 . ?
C189 H18N 0.9600 . ?
C189 H18O 0.9600 . ?
C190 C195 1.448(13) . ?
C190 C206 1.439(13) . ?
C191 C230 1.440(13) . ?
C191 C248 1.453(13) . ?
C192 C205 1.438(13) . ?
C192 C225 1.454(13) . ?
C192 C251 1.453(13) . ?
C193 H193 0.9300 . ?
C194 C234 1.439(13) . ?
C194 C243 1.444(13) . ?
C194 C259 1.428(13) . ?
C195 H19A 0.9600 . ?
C195 H19B 0.9600 . ?
C195 H19C 0.9600 . ?
C197 C257 1.448(13) . ?
C197 C261 1.439(13) . ?
C197 C265 1.438(13) . ?
C198 H19D 0.9600 . ?
C198 H19E 0.9600 . ?
C198 H19F 0.9600 . ?
C199 H19G 0.9600 . ?
C199 H19H 0.9600 . ?
C199 H19I 0.9600 . ?
C200 H20A 0.9700 . ?
C200 H20B 0.9700 . ?
C201 H20C 0.9600 . ?
C201 H20D 0.9600 . ?
C201 H20E 0.9600 . ?
C202 H20F 0.9600 . ?
C202 H20G 0.9600 . ?
C202 H20H 0.9600 . ?
C203 H20I 0.9600 . ?
C203 H20J 0.9600 . ?
C203 H20K 0.9600 . ?
C204 H20L 0.9600 . ?
C204 H20M 0.9600 . ?
C204 H20N 0.9600 . ?
C205 H20O 0.9600 . ?
C205 H20P 0.9600 . ?
C205 H20Q 0.9600 . ?
C206 H20R 0.9600 . ?
C206 H20S 0.9600 . ?
C206 H20T 0.9600 . ?
C207 C208 1.41(2) . ?
C208 H208 0.9300 . ?
C209 H20U 0.9600 . ?
C209 H20V 0.9600 . ?
C209 H20W 0.9600 . ?
C209 C224 1.431(13) . ?
C210 H21A 0.9600 . ?
C210 H21B 0.9600 . ?
C210 H21C 0.9600 . ?
C211 H21D 0.9600 . ?
C211 H21E 0.9600 . ?
C211 H21F 0.9600 . ?
C212 H21G 0.9600 . ?
C212 H21H 0.9600 . ?
C212 H21I 0.9600 . ?
C213 C221 1.442(13) . ?
C213 C229 1.433(13) . ?
C213 C238 1.458(13) . ?
C214 C223 1.440(13) . ?
C214 C242 1.430(13) . ?
C214 C253 1.432(13) . ?
C215 H21J 0.9600 . ?
C215 H21K 0.9600 . ?
C215 H21L 0.9600 . ?
C216 H21M 0.9600 . ?
C216 H21N 0.9600 . ?
C216 H21O 0.9600 . ?
C217 C260 1.459(13) . ?
C217 C263 1.443(13) . ?
C218 H21P 0.9600 . ?
C218 H21Q 0.9600 . ?
C218 H21R 0.9600 . ?
C219 H219 0.9300 . ?
C220 H22A 0.9600 . ?
C220 H22B 0.9600 . ?
C220 H22C 0.9600 . ?
C221 H22D 0.9600 . ?
C221 H22E 0.9600 . ?
C221 H22F 0.9600 . ?
C222 H22G 0.9600 . ?
C222 H22H 0.9600 . ?
C222 H22I 0.9600 . ?
C223 H22J 0.9600 . ?
C223 H22K 0.9600 . ?
C223 H22L 0.9600 . ?
C224 C244 1.438(13) . ?
C224 C254 1.463(13) . ?
C225 H22M 0.9600 . ?
C225 H22N 0.9600 . ?
C225 H22O 0.9600 . ?
C226 H22P 0.9600 . ?
C226 H22Q 0.9600 . ?
C226 H22R 0.9600 . ?
C227 H22S 0.9600 . ?
C227 H22T 0.9600 . ?
C227 H22U 0.9600 . ?
C228 H22V 0.9600 . ?
C228 H22W 0.9600 . ?
C228 H22X 0.9600 . ?
C229 H22Y 0.9600 . ?
C229 H 0.9600 . ?
C229 HA 0.9600 . ?
C230 H23A 0.9600 . ?
C230 H23B 0.9600 . ?
C230 H23C 0.9600 . ?
C231 H23D 0.9600 . ?
C231 H23E 0.9600 . ?
C231 H23F 0.9600 . ?
C232 H23G 0.9600 . ?
C232 H23H 0.9600 . ?
C232 H23I 0.9600 . ?
C233 H23J 0.9600 . ?
C233 H23K 0.9600 . ?
C233 H23L 0.9600 . ?
C234 H23M 0.9600 . ?
C234 H23N 0.9600 . ?
C234 H23O 0.9600 . ?
C235 H23P 0.9600 . ?
C235 H23Q 0.9600 . ?
C235 H23R 0.9600 . ?
C236 H23S 0.9600 . ?
C236 H23T 0.9600 . ?
C236 H23U 0.9600 . ?
C237 H23V 0.9600 . ?
C237 H23W 0.9600 . ?
C237 H23X 0.9600 . ?
C238 H23Y 0.9600 . ?
C238 HB 0.9600 . ?
C238 HC 0.9600 . ?
C239 H23Z 0.9600 . ?
C239 HD 0.9600 . ?
C239 HE 0.9600 . ?
C240 H24A 0.9600 . ?
C240 H24B 0.9600 . ?
C240 H24C 0.9600 . ?
C241 H24D 0.9600 . ?
C241 H24E 0.9600 . ?
C241 H24F 0.9600 . ?
C242 H24G 0.9600 . ?
C242 H24H 0.9600 . ?
C242 H24I 0.9600 . ?
C243 H24J 0.9600 . ?
C243 H24K 0.9600 . ?
C243 H24L 0.9600 . ?
C244 H24M 0.9600 . ?
C244 H24N 0.9600 . ?
C244 H24O 0.9600 . ?
C245 H24P 0.9600 . ?
C245 H24Q 0.9600 . ?
C245 H24R 0.9600 . ?
C246 H24S 0.9600 . ?
C246 H24T 0.9600 . ?
C246 H24U 0.9600 . ?
C247 H24V 0.9600 . ?
C247 H24W 0.9600 . ?
C247 H24X 0.9600 . ?
C248 H24Y 0.9600 . ?
C248 HF 0.9600 . ?
C248 HG 0.9600 . ?
C249 H24Z 0.9600 . ?
C249 HH 0.9600 . ?
C249 HI 0.9600 . ?
C250 H25C 0.9600 . ?
C250 H25D 0.9600 . ?
C250 H25E 0.9600 . ?
C251 H25F 0.9600 . ?
C251 H25G 0.9600 . ?
C251 H25H 0.9600 . ?
C252 H252 0.9300 . ?
C253 H25I 0.9600 . ?
C253 H25J 0.9600 . ?
C253 H25K 0.9600 . ?
C254 H25L 0.9600 . ?
C254 H25M 0.9600 . ?
C254 H25N 0.9600 . ?
C255 H25O 0.9600 . ?
C255 H25P 0.9600 . ?
C255 H25Q 0.9600 . ?
C256 H25R 0.9600 . ?
C256 H25S 0.9600 . ?
C256 H25T 0.9600 . ?
C257 H25U 0.9600 . ?
C257 H25V 0.9600 . ?
C257 H25W 0.9600 . ?
C258 H25X 0.9600 . ?
C258 H25Y 0.9600 . ?
C258 HJ 0.9600 . ?
C259 H25Z 0.9600 . ?
C259 HK 0.9600 . ?
C259 HL 0.9600 . ?
C260 H26A 0.9600 . ?
C260 H26B 0.9600 . ?
C260 H26C 0.9600 . ?
C261 H26D 0.9600 . ?
C261 H26E 0.9600 . ?
C261 H26F 0.9600 . ?
C262 H26G 0.9600 . ?
C262 H26H 0.9600 . ?
C262 H26I 0.9600 . ?
C263 H26J 0.9600 . ?
C263 H26K 0.9600 . ?
C263 H26L 0.9600 . ?
C264 H26M 0.9600 . ?
C264 H26N 0.9600 . ?
C264 H26O 0.9600 . ?
C265 H26P 0.9600 . ?
C265 H26Q 0.9600 . ?
C265 H26R 0.9600 . ?
C266 H26S 0.9600 . ?
C266 H26T 0.9600 . ?
C266 H26U 0.9600 . ?

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
Bi7 Bi1 Bi6 59.594(14) . . ?
O1 Bi1 Bi6 53.0(2) . . ?
O1 Bi1 Bi7 33.28(19) . . ?
O1 Bi1 O12 148.4(3) . . ?
O1 Bi1 O22 73.3(3) . . ?
O1 Bi1 O39 81.9(3) . . ?
O12 Bi1 Bi6 109.12(18) . . ?
O12 Bi1 Bi7 116.92(17) . . ?
O22 Bi1 Bi6 85.0(3) . . ?
O22 Bi1 Bi7 40.4(3) . . ?
O22 Bi1 O12 79.7(3) . . ?
O22 Bi1 O39 153.7(3) . . ?
O39 Bi1 Bi6 73.08(19) . . ?
O39 Bi1 Bi7 113.91(19) . . ?
O39 Bi1 O12 120.7(3) . . ?
O43 Bi1 Bi6 34.6(2) . . ?
O43 Bi1 Bi7 83.1(2) . . ?
O43 Bi1 O1 86.9(3) . . ?
O43 Bi1 O12 75.8(3) . . ?
O43 Bi1 O22 88.1(3) . . ?
O43 Bi1 O39 82.0(3) . . ?
Bi10 Bi2 Bi9 60.064(15) . . ?
O2 Bi2 Bi9 33.8(2) . . ?
O2 Bi2 Bi10 33.7(2) . . ?
O2 Bi2 O15 75.2(3) . . ?
O2 Bi2 O16 77.1(3) . . ?
O2 Bi2 O24 86.8(3) . . ?
O2 Bi2 O39 86.4(3) . . ?
O15 Bi2 Bi9 42.7(2) . . ?
O15 Bi2 Bi10 90.8(2) . . ?
O15 Bi2 O24 159.6(3) . . ?
O15 Bi2 O39 87.7(3) . . ?
O16 Bi2 Bi9 94.3(2) . . ?
O16 Bi2 Bi10 44.0(2) . . ?
O16 Bi2 O15 100.9(3) . . ?
O16 Bi2 O24 83.9(3) . . ?
O16 Bi2 O39 158.5(3) . . ?
O24 Bi2 Bi9 117.61(19) . . ?
O24 Bi2 Bi10 78.9(2) . . ?
O24 Bi2 O39 81.6(3) . . ?
O39 Bi2 Bi9 78.6(2) . . ?
O39 Bi2 Bi10 117.05(19) . . ?
O3 Bi3 Bi4 33.2(2) . . ?
O3 Bi3 O12 86.9(3) . . ?
O3 Bi3 O13 73.6(3) . . ?
O3 Bi3 O34 70.4(3) . . ?
O3 Bi3 O44 81.8(3) . . ?
O12 Bi3 Bi4 77.1(2) . . ?
O12 Bi3 O13 80.7(3) . . ?
O12 Bi3 O34 154.7(3) . . ?
O13 Bi3 Bi4 41.2(2) . . ?
O13 Bi3 O34 102.6(3) . . ?
O34 Bi3 Bi4 88.9(2) . . ?
O44 Bi3 Bi4 111.5(2) . . ?
O44 Bi3 O12 82.2(3) . . ?
O44 Bi3 O13 150.7(3) . . ?
O44 Bi3 O34 83.5(3) . . ?
Bi6 Bi4 Bi3 114.101(17) . . ?
Bi6 Bi4 Bi12 114.096(17) . . ?
Bi12 Bi4 Bi3 109.253(17) . . ?
O3 Bi4 Bi3 31.5(2) . . ?
O3 Bi4 Bi6 96.0(2) . . ?
O3 Bi4 Bi12 96.4(2) . . ?
O3 Bi4 O13 70.1(3) . . ?
O3 Bi4 O14 114.7(3) . . ?
O3 Bi4 O41 118.9(3) . . ?
O3 Bi4 O43 76.0(3) . . ?
O10 Bi4 Bi3 96.7(2) . . ?
O10 Bi4 Bi6 95.3(2) . . ?
O10 Bi4 Bi12 31.9(2) . . ?
O10 Bi4 O3 72.5(3) . . ?
O10 Bi4 O13 117.0(3) . . ?
O10 Bi4 O14 71.5(3) . . ?
O10 Bi4 O41 74.2(3) . . ?
O10 Bi4 O43 118.9(3) . . ?
O13 Bi4 Bi3 39.3(2) . . ?
O13 Bi4 Bi6 136.9(2) . . ?
O13 Bi4 Bi12 108.1(2) . . ?
O13 Bi4 O41 168.2(3) . . ?
O14 Bi4 Bi3 105.4(2) . . ?
O14 Bi4 Bi6 139.6(2) . . ?
O14 Bi4 Bi12 40.6(2) . . ?
O14 Bi4 O13 80.6(3) . . ?
O14 Bi4 O41 100.9(3) . . ?
O14 Bi4 O43 167.8(3) . . ?
O41 Bi4 Bi3 147.76(18) . . ?
O41 Bi4 Bi6 39.14(19) . . ?
O41 Bi4 Bi12 79.53(19) . . ?
O43 Bi4 Bi3 80.50(19) . . ?
O43 Bi4 Bi6 38.55(19) . . ?
O43 Bi4 Bi12 147.94(18) . . ?
O43 Bi4 O13 98.6(3) . . ?
O43 Bi4 O41 77.4(3) . . ?
O8 Bi5 Bi15 32.9(2) . . ?
O8 Bi5 O9 151.2(3) . . ?
O8 Bi5 O24 81.4(3) . . ?
O8 Bi5 O27 74.6(3) . . ?
O9 Bi5 Bi15 119.41(19) . . ?
O24 Bi5 Bi15 112.36(18) . . ?
O24 Bi5 O9 119.5(3) . . ?
O27 Bi5 Bi15 42.0(3) . . ?
O27 Bi5 O9 79.8(3) . . ?
O27 Bi5 O24 152.9(3) . . ?
O41 Bi5 Bi15 81.2(2) . . ?
O41 Bi5 O8 87.6(3) . . ?
O41 Bi5 O9 76.8(3) . . ?
O41 Bi5 O24 82.5(3) . . ?
O41 Bi5 O27 84.1(4) . . ?
Bi4 Bi6 Bi1 68.783(15) . . ?
Bi4 Bi6 Bi8 117.871(17) . . ?
Bi4 Bi6 Bi15 118.483(19) . . ?
Bi7 Bi6 Bi1 59.293(15) . . ?
Bi7 Bi6 Bi4 120.054(18) . . ?
Bi7 Bi6 Bi8 69.903(15) . . ?
Bi7 Bi6 Bi15 118.802(19) . . ?
Bi8 Bi6 Bi1 119.189(17) . . ?
Bi15 Bi6 Bi1 166.724(18) . . ?
Bi15 Bi6 Bi8 68.641(15) . . ?
Bi17 Bi6 Bi1 65.962(14) . . ?
Bi17 Bi6 Bi4 65.415(15) . . ?
Bi17 Bi6 Bi7 67.541(16) . . ?
Bi17 Bi6 Bi8 65.295(15) . . ?
Bi17 Bi6 Bi15 126.639(17) . . ?
Bi18 Bi6 Bi1 126.243(19) . . ?
Bi18 Bi6 Bi4 65.495(15) . . ?
Bi18 Bi6 Bi7 126.940(19) . . ?
Bi18 Bi6 Bi8 64.000(16) . . ?
Bi18 Bi6 Bi15 66.256(18) . . ?
Bi18 Bi6 Bi17 70.318(17) . . ?
O4 Bi6 Bi1 78.6(2) . . ?
O4 Bi6 Bi4 113.3(2) . . ?
O4 Bi6 Bi7 32.4(2) . . ?
O4 Bi6 Bi8 41.6(2) . . ?
O4 Bi6 Bi15 106.4(2) . . ?
O4 Bi6 Bi17 48.3(2) . . ?
O4 Bi6 Bi18 94.7(2) . . ?
O4 Bi6 O5 82.7(3) . . ?
O4 Bi6 O41 138.6(3) . . ?
O4 Bi6 O43 84.8(3) . . ?
O4 Bi6 O45 70.5(3) . . ?
O5 Bi6 Bi1 158.79(18) . . ?
O5 Bi6 Bi4 110.5(2) . . ?
O5 Bi6 Bi7 107.8(2) . . ?
O5 Bi6 Bi8 41.09(19) . . ?
O5 Bi6 Bi15 32.69(18) . . ?
O5 Bi6 Bi17 94.03(18) . . ?
O5 Bi6 Bi18 45.4(2) . . ?
O41 Bi6 Bi1 106.9(2) . . ?
O41 Bi6 Bi4 41.5(2) . . ?
O41 Bi6 Bi7 161.0(2) . . ?
O41 Bi6 Bi8 111.7(2) . . ?
O41 Bi6 Bi15 77.7(2) . . ?
O41 Bi6 Bi17 95.44(19) . . ?
O41 Bi6 Bi18 48.18(19) . . ?
O41 Bi6 O5 80.9(3) . . ?
O43 Bi6 Bi1 30.46(19) . . ?
O43 Bi6 Bi4 41.3(2) . . ?
O43 Bi6 Bi7 79.8(2) . . ?
O43 Bi6 Bi8 114.57(19) . . ?
O43 Bi6 Bi15 159.5(2) . . ?
O43 Bi6 Bi17 49.58(19) . . ?
O43 Bi6 Bi18 96.27(19) . . ?
O43 Bi6 O5 138.0(3) . . ?
O43 Bi6 O41 82.6(3) . . ?
O43 Bi6 O45 68.9(3) . . ?
O45 Bi6 Bi1 95.04(18) . . ?
O45 Bi6 Bi4 57.2(2) . . ?
O45 Bi6 Bi7 98.54(19) . . ?
O45 Bi6 Bi8 60.7(2) . . ?
O45 Bi6 Bi15 98.23(18) . . ?
O45 Bi6 Bi17 34.87(18) . . ?
O45 Bi6 Bi18 35.58(18) . . ?
O45 Bi6 O5 69.1(3) . . ?
O45 Bi6 O41 68.2(3) . . ?
Bi1 Bi7 Bi6 61.113(13) . . ?
Bi9 Bi7 Bi1 74.286(14) . . ?
Bi9 Bi7 Bi6 69.320(14) . . ?
O1 Bi7 Bi1 33.2(2) . . ?
O1 Bi7 Bi6 54.2(2) . . ?
O1 Bi7 Bi9 41.5(2) . . ?
O1 Bi7 O19 73.4(3) . . ?
O1 Bi7 O22 70.5(3) . . ?
O4 Bi7 Bi1 82.7(2) . . ?
O4 Bi7 Bi6 36.2(2) . . ?
O4 Bi7 Bi9 102.8(2) . . ?
O4 Bi7 O1 88.6(3) . . ?
O4 Bi7 O19 85.1(3) . . ?
O4 Bi7 O22 85.1(3) . . ?
O19 Bi7 Bi1 105.4(2) . . ?
O19 Bi7 Bi6 67.0(3) . . ?
O19 Bi7 Bi9 38.3(2) . . ?
O19 Bi7 O22 142.8(3) . . ?
O22 Bi7 Bi1 37.7(2) . . ?
O22 Bi7 Bi6 84.4(2) . . ?
O22 Bi7 Bi9 110.4(2) . . ?
O4 Bi8 Bi6 38.13(18) . . ?
O5 Bi8 Bi6 39.64(19) . . ?
O5 Bi8 O4 77.7(3) . . ?
O7 Bi8 Bi6 90.72(18) . . ?
O7 Bi8 O4 71.1(3) . . ?
O7 Bi8 O5 113.2(3) . . ?
O7 Bi8 O33 144.0(4) . . ?
O20 Bi8 Bi6 138.2(3) . . ?
O20 Bi8 O4 100.1(3) . . ?
O20 Bi8 O5 174.8(3) . . ?
O20 Bi8 O7 70.2(3) . . ?
O20 Bi8 O33 88.8(4) . . ?
O20 Bi8 O38 83.3(4) . . ?
O20 Bi8 O42 111.4(3) . . ?
O33 Bi8 Bi6 86.1(2) . . ?
O33 Bi8 O4 84.9(3) . . ?
O33 Bi8 O5 86.3(3) . . ?
O38 Bi8 Bi6 137.9(3) . . ?
O38 Bi8 O4 173.2(3) . . ?
O38 Bi8 O5 98.3(3) . . ?
O38 Bi8 O7 115.6(3) . . ?
O38 Bi8 O33 89.4(4) . . ?
O42 Bi8 Bi6 93.71(19) . . ?
O42 Bi8 O4 114.1(3) . . ?
O42 Bi8 O5 73.8(3) . . ?
O42 Bi8 O7 68.1(3) . . ?
O42 Bi8 O33 147.9(4) . . ?
O42 Bi8 O38 69.4(3) . . ?
Bi7 Bi9 Bi2 117.589(17) . . ?
Bi7 Bi9 Bi10 111.698(17) . . ?
Bi7 Bi9 Bi13 70.468(15) . . ?
Bi10 Bi9 Bi2 59.682(14) . . ?
Bi13 Bi9 Bi2 117.414(19) . . ?
Bi13 Bi9 Bi10 60.545(14) . . ?
O1 Bi9 Bi2 84.39(18) . . ?
O1 Bi9 Bi7 36.05(18) . . ?
O1 Bi9 Bi10 108.09(19) . . ?
O1 Bi9 Bi13 97.61(18) . . ?
O1 Bi9 O15 100.9(3) . . ?
O1 Bi9 O29 158.7(3) . . ?
O2 Bi9 Bi2 31.7(2) . . ?
O2 Bi9 Bi7 103.64(19) . . ?
O2 Bi9 Bi10 34.7(2) . . ?
O2 Bi9 Bi13 86.2(2) . . ?
O2 Bi9 O1 82.4(3) . . ?
O2 Bi9 O6 71.2(3) . . ?
O2 Bi9 O15 69.7(3) . . ?
O2 Bi9 O19 95.6(3) . . ?
O2 Bi9 O29 116.9(3) . . ?
O6 Bi9 Bi2 92.8(2) . . ?
O6 Bi9 Bi7 111.8(2) . . ?
O6 Bi9 Bi10 36.5(2) . . ?
O6 Bi9 Bi13 41.7(2) . . ?
O6 Bi9 O1 131.0(3) . . ?
O6 Bi9 O15 107.2(3) . . ?
O6 Bi9 O19 73.6(3) . . ?
O6 Bi9 O29 67.6(3) . . ?
O15 Bi9 Bi2 39.2(2) . . ?
O15 Bi9 Bi7 135.6(2) . . ?
O15 Bi9 Bi10 87.8(2) . . ?
O15 Bi9 Bi13 147.1(2) . . ?
O19 Bi9 Bi2 124.9(3) . . ?
O19 Bi9 Bi7 38.4(2) . . ?
O19 Bi9 Bi10 83.7(3) . . ?
O19 Bi9 Bi13 32.0(2) . . ?
O19 Bi9 O1 68.7(3) . . ?
O19 Bi9 O15 163.5(3) . . ?
O19 Bi9 O29 115.2(3) . . ?
O29 Bi9 Bi2 107.1(2) . . ?
O29 Bi9 Bi7 135.2(2) . . ?
O29 Bi9 Bi10 93.2(2) . . ?
O29 Bi9 Bi13 92.9(2) . . ?
O29 Bi9 O15 79.3(3) . . ?
Bi2 Bi10 Bi9 60.254(14) . . ?
Bi15 Bi10 Bi2 117.856(18) . . ?
Bi15 Bi10 Bi9 110.496(17) . . ?
O2 Bi10 Bi2 32.0(2) . . ?
O2 Bi10 Bi9 35.1(2) . . ?
O2 Bi10 Bi15 103.1(2) . . ?
O2 Bi10 O6 71.4(3) . . ?
O2 Bi10 O8 84.0(3) . . ?
O2 Bi10 O16 69.4(3) . . ?
O2 Bi10 O23 110.3(3) . . ?
O2 Bi10 O28 92.5(3) . . ?
O6 Bi10 Bi2 93.1(2) . . ?
O6 Bi10 Bi9 36.3(2) . . ?
O6 Bi10 Bi15 110.3(2) . . ?
O6 Bi10 O8 132.2(3) . . ?
O6 Bi10 O16 110.5(3) . . ?
O6 Bi10 O23 66.8(3) . . ?
O8 Bi10 Bi2 85.5(2) . . ?
O8 Bi10 Bi9 110.0(2) . . ?
O8 Bi10 Bi15 36.3(2) . . ?
O8 Bi10 O16 97.3(3) . . ?
O8 Bi10 O23 160.3(3) . . ?
O16 Bi10 Bi2 38.04(19) . . ?
O16 Bi10 Bi9 89.7(2) . . ?
O16 Bi10 Bi15 132.9(2) . . ?
O23 Bi10 Bi2 99.6(2) . . ?
O23 Bi10 Bi9 88.8(3) . . ?
O23 Bi10 Bi15 142.5(2) . . ?
O23 Bi10 O16 76.4(3) . . ?
O28 Bi10 Bi2 122.0(3) . . ?
O28 Bi10 Bi9 81.1(3) . . ?
O28 Bi10 Bi15 37.5(2) . . ?
O28 Bi10 O6 72.8(3) . . ?
O28 Bi10 O8 68.0(3) . . ?
O28 Bi10 O16 158.3(3) . . ?
O28 Bi10 O23 122.7(3) . . ?
O7 Bi11 O20 74.7(3) . . ?
O7 Bi11 O31 71.5(3) . . ?
O7 Bi11 O37 87.1(3) . . ?
O7 Bi11 O66 80.8(3) . . ?
O20 Bi11 O31 101.6(4) . . ?
O37 Bi11 O20 80.5(4) . . ?
O37 Bi11 O31 156.8(3) . . ?
O66 Bi11 O20 150.6(3) . . ?
O66 Bi11 O31 85.5(3) . . ?
O66 Bi11 O37 82.2(4) . . ?
O9 Bi12 Bi4 77.1(2) . . ?
O9 Bi12 O14 80.6(3) . . ?
O9 Bi12 O30 156.8(3) . . ?
O10 Bi12 Bi4 33.5(2) . . ?
O10 Bi12 O9 88.4(3) . . ?
O10 Bi12 O14 73.3(3) . . ?
O10 Bi12 O25 82.7(4) . . ?
O10 Bi12 O30 71.2(3) . . ?
O14 Bi12 Bi4 40.9(2) . . ?
O14 Bi12 O30 102.9(3) . . ?
O25 Bi12 Bi4 111.8(3) . . ?
O25 Bi12 O9 81.9(3) . . ?
O25 Bi12 O14 150.5(3) . . ?
O25 Bi12 O30 84.7(4) . . ?
O30 Bi12 Bi4 90.6(3) . . ?
O6 Bi13 Bi9 37.7(2) . . ?
O19 Bi13 Bi9 34.9(2) . . ?
O19 Bi13 O6 72.4(3) . . ?
O19 Bi13 O28 92.4(4) . . ?
O19 Bi13 O33 87.7(4) . . ?
O28 Bi13 Bi9 82.7(3) . . ?
O28 Bi13 O6 70.8(3) . . ?
O28 Bi13 O33 86.9(4) . . ?
O33 Bi13 Bi9 120.4(3) . . ?
O33 Bi13 O6 149.0(3) . . ?
O26 Bi14 O32 81.4(4) . . ?
O26 Bi14 O38 150.2(3) . . ?
O26 Bi14 O40 82.1(4) . . ?
O38 Bi14 O32 105.0(4) . . ?
O40 Bi14 O32 154.0(3) . . ?
O40 Bi14 O38 80.4(4) . . ?
O42 Bi14 O26 80.6(3) . . ?
O42 Bi14 O32 71.7(3) . . ?
O42 Bi14 O38 74.2(3) . . ?
O42 Bi14 O40 86.0(3) . . ?
Bi5 Bi15 Bi6 62.522(15) . . ?
Bi10 Bi15 Bi5 74.345(15) . . ?
Bi10 Bi15 Bi6 70.147(15) . . ?
O5 Bi15 Bi5 83.1(2) . . ?
O5 Bi15 Bi6 37.7(2) . . ?
O5 Bi15 Bi10 106.0(2) . . ?
O5 Bi15 O8 92.4(3) . . ?
O5 Bi15 O27 81.4(3) . . ?
O5 Bi15 O28 86.4(3) . . ?
O8 Bi15 Bi5 32.9(2) . . ?
O8 Bi15 Bi6 57.5(2) . . ?
O8 Bi15 Bi10 41.6(2) . . ?
O8 Bi15 O27 70.1(3) . . ?
O8 Bi15 O28 73.2(3) . . ?
O27 Bi15 Bi5 37.5(2) . . ?
O27 Bi15 Bi6 83.7(2) . . ?
O27 Bi15 Bi10 110.9(2) . . ?
O28 Bi15 Bi5 104.0(2) . . ?
O28 Bi15 Bi6 64.7(3) . . ?
O28 Bi15 Bi10 38.1(2) . . ?
O28 Bi15 O27 140.6(3) . . ?
O6 Bi16 O17 80.8(3) . . ?
O6 Bi16 O18 79.2(3) . . ?
O6 Bi16 O23 72.7(3) . . ?
O6 Bi16 O29 72.8(3) . . ?
O17 Bi16 O23 81.3(4) . . ?
O17 Bi16 O29 149.0(3) . . ?
O18 Bi16 O17 79.9(4) . . ?
O18 Bi16 O23 148.3(3) . . ?
O18 Bi16 O29 79.4(4) . . ?
O29 Bi16 O23 105.5(4) . . ?
Bi6 Bi17 Bi19 105.88(2) . . ?
O3 Bi17 Bi6 89.78(17) . . ?
O3 Bi17 Bi19 96.79(17) . . ?
O3 Bi17 O4 128.9(2) . . ?
O3 Bi17 O43 64.6(2) . . ?
O4 Bi17 Bi6 39.34(16) . . ?
O4 Bi17 Bi19 100.99(18) . . ?
O4 Bi17 O43 69.3(2) . . ?
O7 Bi17 Bi6 92.78(19) . . ?
O7 Bi17 Bi19 40.1(2) . . ?
O7 Bi17 O3 135.5(3) . . ?
O7 Bi17 O4 68.0(3) . . ?
O7 Bi17 O43 132.2(3) . . ?
O11 Bi17 Bi6 124.7(3) . . ?
O11 Bi17 Bi19 36.3(3) . . ?
O11 Bi17 O3 67.6(3) . . ?
O11 Bi17 O4 136.3(3) . . ?
O11 Bi17 O7 74.7(3) . . ?
O11 Bi17 O43 128.3(3) . . ?
O43 Bi17 Bi6 39.52(16) . . ?
O43 Bi17 Bi19 135.44(17) . . ?
O45 Bi17 Bi6 37.7(2) . . ?
O45 Bi17 Bi19 73.52(19) . . ?
O45 Bi17 O3 74.9(3) . . ?
O45 Bi17 O4 65.2(3) . . ?
O45 Bi17 O7 80.4(3) . . ?
O45 Bi17 O11 87.0(3) . . ?
O45 Bi17 O43 62.8(3) . . ?
O5 Bi18 Bi6 41.46(18) . . ?
O5 Bi18 O10 131.8(2) . . ?
O5 Bi18 O41 71.6(2) . . ?
O10 Bi18 Bi6 90.62(18) . . ?
O10 Bi18 O41 64.9(3) . . ?
O21 Bi18 Bi6 124.1(3) . . ?
O21 Bi18 O5 134.8(3) . . ?
O21 Bi18 O10 68.8(3) . . ?
O21 Bi18 O41 129.6(3) . . ?
O41 Bi18 Bi6 40.70(17) . . ?
O42 Bi18 Bi6 95.6(2) . . ?
O42 Bi18 O5 71.4(3) . . ?
O42 Bi18 O10 131.8(3) . . ?
O42 Bi18 O21 68.4(3) . . ?
O42 Bi18 O41 136.3(3) . . ?
O45 Bi18 Bi6 38.8(2) . . ?
O45 Bi18 O5 68.3(3) . . ?
O45 Bi18 O10 74.9(3) . . ?
O45 Bi18 O21 85.4(3) . . ?
O45 Bi18 O41 64.5(3) . . ?
O45 Bi18 O42 80.6(3) . . ?
Bi20 Bi19 Bi17 63.23(2) . . ?
O7 Bi19 Bi17 39.69(19) . . ?
O7 Bi19 Bi20 102.43(19) . . ?
O7 Bi19 O42 69.0(3) . . ?
O11 Bi19 Bi17 36.6(2) . . ?
O11 Bi19 Bi20 35.9(2) . . ?
O11 Bi19 O7 74.5(3) . . ?
O11 Bi19 O42 110.1(3) . . ?
O21 Bi19 Bi17 81.5(3) . . ?
O21 Bi19 Bi20 35.5(3) . . ?
O21 Bi19 O7 110.8(3) . . ?
O21 Bi19 O11 68.3(4) . . ?
O21 Bi19 O31 169.9(4) . . ?
O21 Bi19 O42 72.2(3) . . ?
O31 Bi19 Bi17 94.6(2) . . ?
O31 Bi19 Bi20 134.6(2) . . ?
O31 Bi19 O7 70.4(3) . . ?
O31 Bi19 O11 103.1(3) . . ?
O31 Bi19 O42 116.7(3) . . ?
O32 Bi19 Bi17 152.9(3) . . ?
O32 Bi19 Bi20 130.0(3) . . ?
O32 Bi19 O7 118.3(4) . . ?
O32 Bi19 O11 165.6(4) . . ?
O32 Bi19 O21 99.6(4) . . ?
O32 Bi19 O31 88.2(4) . . ?
O32 Bi19 O42 71.5(3) . . ?
O35 Bi19 Bi17 119.5(3) . . ?
O35 Bi19 Bi20 72.3(3) . . ?
O35 Bi19 O7 145.1(4) . . ?
O35 Bi19 O11 83.9(4) . . ?
O35 Bi19 O21 85.2(4) . . ?
O35 Bi19 O31 88.7(4) . . ?
O35 Bi19 O32 87.5(4) . . ?
O35 Bi19 O42 145.5(4) . . ?
O42 Bi19 Bi17 83.28(19) . . ?
O42 Bi19 Bi20 100.2(2) . . ?
O3 Bi20 Bi19 102.16(19) . . ?
O10 Bi20 Bi19 103.9(2) . . ?
O10 Bi20 O3 66.1(3) . . ?
O11 Bi20 Bi19 37.0(3) . . ?
O11 Bi20 O3 72.4(3) . . ?
O11 Bi20 O10 110.1(3) . . ?
O11 Bi20 O30 169.1(4) . . ?
O11 Bi20 O34 98.7(4) . . ?
O21 Bi20 Bi19 36.8(3) . . ?
O21 Bi20 O3 112.4(3) . . ?
O21 Bi20 O10 76.6(3) . . ?
O21 Bi20 O11 70.5(4) . . ?
O21 Bi20 O30 99.3(4) . . ?
O21 Bi20 O34 167.2(4) . . ?
O30 Bi20 Bi19 132.1(3) . . ?
O30 Bi20 O3 116.2(3) . . ?
O30 Bi20 O10 70.0(3) . . ?
O30 Bi20 O34 90.9(4) . . ?
O34 Bi20 Bi19 130.7(3) . . ?
O34 Bi20 O3 69.1(3) . . ?
O34 Bi20 O10 114.5(3) . . ?
O36 Bi20 Bi19 73.1(3) . . ?
O36 Bi20 O3 144.1(4) . . ?
O36 Bi20 O10 149.7(4) . . ?
O36 Bi20 O11 85.9(4) . . ?
O36 Bi20 O21 85.4(4) . . ?
O36 Bi20 O30 89.5(4) . . ?
O36 Bi20 O34 86.9(4) . . ?
Bi1 O1 Bi7 113.6(3) . . ?
Bi1 O1 Bi9 142.6(3) . . ?
Bi7 O1 Bi9 102.5(3) . . ?
Bi2 O2 Bi9 114.4(4) . . ?
Bi2 O2 Bi10 114.3(3) . . ?
Bi10 O2 Bi9 110.2(3) . . ?
Bi3 O3 Bi4 115.3(3) . . ?
Bi3 O3 Bi17 110.4(3) . . ?
Bi3 O3 Bi20 113.6(3) . . ?
Bi4 O3 Bi17 108.7(3) . . ?
Bi4 O3 Bi20 109.8(3) . . ?
Bi20 O3 Bi17 97.5(3) . . ?
Bi6 O4 Bi8 100.2(3) . . ?
Bi6 O4 Bi17 92.4(3) . . ?
Bi7 O4 Bi6 111.4(3) . . ?
Bi7 O4 Bi8 132.5(4) . . ?
Bi7 O4 Bi17 113.9(3) . . ?
Bi8 O4 Bi17 98.7(3) . . ?
Bi6 O5 Bi8 99.3(3) . . ?
Bi6 O5 Bi18 93.1(3) . . ?
Bi8 O5 Bi18 100.5(3) . . ?
Bi15 O5 Bi6 109.6(3) . . ?
Bi15 O5 Bi8 130.8(4) . . ?
Bi15 O5 Bi18 116.2(4) . . ?
Bi9 O6 Bi10 107.2(3) . . ?
Bi9 O6 Bi13 100.6(3) . . ?
Bi10 O6 Bi13 101.6(3) . . ?
Bi16 O6 Bi9 117.6(4) . . ?
Bi16 O6 Bi10 118.6(4) . . ?
Bi16 O6 Bi13 108.7(3) . . ?
Bi11 O7 Bi8 110.5(4) . . ?
Bi11 O7 Bi17 112.9(4) . . ?
Bi11 O7 Bi19 111.7(3) . . ?
Bi17 O7 Bi8 110.9(3) . . ?
Bi17 O7 Bi19 100.2(3) . . ?
Bi19 O7 Bi8 110.2(3) . . ?
Bi5 O8 Bi10 143.3(4) . . ?
Bi5 O8 Bi15 114.2(4) . . ?
Bi15 O8 Bi10 102.1(3) . . ?
Bi12 O9 Bi5 143.0(4) . . ?
C3 O9 Bi5 107.1(9) . . ?
C3 O9 Bi12 108.4(9) . . ?
Bi4 O10 Bi18 108.4(3) . . ?
Bi4 O10 Bi20 110.4(3) . . ?
Bi12 O10 Bi4 114.7(4) . . ?
Bi12 O10 Bi18 111.1(3) . . ?
Bi12 O10 Bi20 112.2(3) . . ?
Bi20 O10 Bi18 99.0(3) . . ?
Bi19 O11 Bi17 107.1(4) . . ?
Bi20 O11 Bi17 115.9(4) . . ?
Bi20 O11 Bi19 107.1(4) . . ?
Bi3 O12 Bi1 143.0(4) . . ?
C96 O12 Bi1 110.9(8) . . ?
C96 O12 Bi3 102.8(8) . . ?
Bi3 O13 Bi4 99.6(3) . . ?
C4 O13 Bi3 118.2(9) . . ?
C4 O13 Bi4 142.2(9) . . ?
Bi12 O14 Bi4 98.5(3) . . ?
C9 O14 Bi4 146.7(9) . . ?
C9 O14 Bi12 114.7(9) . . ?
Bi2 O15 Bi9 98.2(3) . . ?
C42 O15 Bi2 131.3(9) . . ?
C42 O15 Bi9 127.1(8) . . ?
Bi2 O16 Bi10 97.9(3) . . ?
C23 O16 Bi2 131.3(9) . . ?
C23 O16 Bi10 130.3(9) . . ?
C14 O17 Bi16 108.8(9) . . ?
C10 O18 Bi16 116.1(8) . . ?
Bi9 O19 Bi7 103.3(4) . . ?
Bi13 O19 Bi7 143.7(4) . . ?
Bi13 O19 Bi9 113.0(4) . . ?
Bi8 O20 Bi11 102.7(3) . . ?
C39 O20 Bi8 138.0(11) . . ?
C39 O20 Bi11 119.0(10) . . ?
Bi19 O21 Bi18 108.2(4) . . ?
Bi20 O21 Bi18 110.4(4) . . ?
Bi20 O21 Bi19 107.7(4) . . ?
Bi1 O22 Bi7 102.0(4) . . ?
Bi16 O23 Bi10 99.7(3) . . ?
C8 O23 Bi10 148.7(10) . . ?
C8 O23 Bi16 110.5(9) . . ?
Bi2 O24 Bi5 144.2(4) . . ?
C5 O24 Bi2 101.9(8) . . ?
C5 O24 Bi5 108.5(8) . . ?
C73 O25 Bi12 107.4(10) . . ?
C29 O26 Bi14 112.5(10) . . ?
Bi5 O27 Bi15 100.5(4) . . ?
Bi13 O28 Bi10 113.9(4) . . ?
Bi13 O28 Bi15 141.3(4) . . ?
Bi15 O28 Bi10 104.4(4) . . ?
Bi16 O29 Bi9 101.6(4) . . ?
C22 O29 Bi9 143.2(10) . . ?
C22 O29 Bi16 114.6(9) . . ?
Bi20 O30 Bi12 106.3(4) . . ?
C123 O30 Bi12 124.0(11) . . ?
C123 O30 Bi20 128.7(11) . . ?
Bi19 O31 Bi11 106.1(3) . . ?
C54 O31 Bi11 122.7(10) . . ?
C54 O31 Bi19 129.5(10) . . ?
Bi19 O32 Bi14 104.2(3) . . ?
C172 O32 Bi14 124.8(8) . . ?
C172 O32 Bi19 129.2(9) . . ?
Bi13 O33 Bi8 138.5(5) . . ?
Bi20 O34 Bi3 105.9(3) . . ?
C109 O34 Bi3 124.3(10) . . ?
C109 O34 Bi20 128.2(10) . . ?
N71 O35 Bi19 130.0(10) . . ?
N71 O36 Bi20 135.5(12) . . ?
C19 O37 Bi11 106.9(9) . . ?
Bi8 O38 Bi14 102.7(4) . . ?
C37 O38 Bi8 141.4(12) . . ?
C37 O38 Bi14 115.9(11) . . ?
Bi2 O39 Bi1 144.4(4) . . ?
C1 O39 Bi1 111.8(8) . . ?
C1 O39 Bi2 97.3(7) . . ?
C24 O40 Bi14 106.9(9) . . ?
Bi4 O41 Bi18 99.5(3) . . ?
Bi5 O41 Bi4 131.2(4) . . ?
Bi5 O41 Bi6 116.5(4) . . ?
Bi5 O41 Bi18 111.1(3) . . ?
Bi6 O41 Bi4 99.3(3) . . ?
Bi6 O41 Bi18 91.1(3) . . ?
Bi8 O42 Bi18 105.2(3) . . ?
Bi14 O42 Bi8 112.9(4) . . ?
Bi14 O42 Bi18 111.9(4) . . ?
Bi14 O42 Bi19 111.9(3) . . ?
Bi19 O42 Bi8 110.4(4) . . ?
Bi19 O42 Bi18 103.9(3) . . ?
Bi1 O43 Bi4 133.5(4) . . ?
Bi1 O43 Bi6 114.9(3) . . ?
Bi1 O43 Bi17 110.5(3) . . ?
Bi4 O43 Bi17 97.9(2) . . ?
Bi6 O43 Bi4 100.2(3) . . ?
Bi6 O43 Bi17 90.9(2) . . ?
C152 O44 Bi3 107.4(9) . . ?
Bi17 O45 Bi6 107.4(3) . . ?
Bi18 O45 Bi6 105.6(3) . . ?
Bi18 O45 Bi17 146.3(4) . . ?
O35 N71 O46 108.2(19) . . ?
O36 N71 O35 129.0(15) . . ?
O36 N71 O46 123(2) . . ?
O39 C1 C165 118.0(13) . . ?
C6 C1 O39 121.5(13) . . ?
C6 C1 C165 120.3(13) . . ?
H2A C2 H2B 108.1 . . ?
C27 C2 H2A 109.5 . . ?
C27 C2 H2B 109.5 . . ?
C27 C2 C138 110.7(15) . . ?
C138 C2 H2A 109.5 . . ?
C138 C2 H2B 109.5 . . ?
O9 C3 C103 118.4(14) . . ?
C17 C3 O9 122.3(15) . . ?
C17 C3 C103 119.3(16) . . ?
O13 C4 C27 117.3(14) . . ?
C108 C4 O13 121.0(15) . . ?
C108 C4 C27 121.8(15) . . ?
O24 C5 C99 120.1(13) . . ?
O24 C5 C135 120.1(13) . . ?
C99 C5 C135 119.6(13) . . ?
C1 C6 C34 121.0(13) . . ?
C1 C6 C133 118.7(14) . . ?
C133 C6 C34 120.4(14) . . ?
C14 C7 C11 122.4(14) . . ?
C14 C7 C44 116.9(15) . . ?
C44 C7 C11 120.7(14) . . ?
O23 C8 C13 117.8(14) . . ?
O23 C8 C20 121.5(14) . . ?
C13 C8 C20 120.7(14) . . ?
O14 C9 C30 119.8(15) . . ?
O14 C9 C138 119.8(14) . . ?
C138 C9 C30 120.4(14) . . ?
O18 C10 C16 120.2(16) . . ?
O18 C10 C31 121.2(15) . . ?
C31 C10 C16 118.6(15) . . ?
C7 C11 H11A 108.4 . . ?
C7 C11 H11B 108.4 . . ?
C7 C11 C16 115.4(14) . . ?
H11A C11 H11B 107.5 . . ?
C16 C11 H11A 108.4 . . ?
C16 C11 H11B 108.4 . . ?
C22 C12 C38 120.3(15) . . ?
C22 C12 C219 117.7(16) . . ?
C219 C12 C38 121.9(15) . . ?
C8 C13 C113 121.3(14) . . ?
C74 C13 C8 117.0(15) . . ?
C74 C13 C113 121.6(14) . . ?
O17 C14 C7 120.6(15) . . ?
O17 C14 C43 120.0(14) . . ?
C7 C14 C43 119.4(15) . . ?
C73 C15 C121 120.2(16) . . ?
C130 C15 C73 117.8(18) . . ?
C130 C15 C121 122.0(17) . . ?
C10 C16 C11 121.6(14) . . ?
C10 C16 C40 118.3(17) . . ?
C40 C16 C11 120.1(15) . . ?
C3 C17 C107 120.6(15) . . ?
C3 C17 C140 122.0(16) . . ?
C140 C17 C107 117.4(14) . . ?
C31 C18 H18 120.0 . . ?
C31 C18 C143 120.1(18) . . ?
C143 C18 H18 120.0 . . ?
C267 C19 O37 119.3(17) . . ?
C70 C19 O37 119.3(18) . . ?
C70 C19 C267 121.4(19) . . ?
C8 C20 C57 121.4(14) . . ?
C68 C20 C8 116.8(15) . . ?
C68 C20 C57 121.8(15) . . ?
C36 C21 C34 119.2(15) . . ?
C36 C21 C42 120.3(15) . . ?
C42 C21 C34 120.4(14) . . ?
O29 C22 C12 118.5(15) . . ?
O29 C22 C35 121.9(15) . . ?
C12 C22 C35 119.4(15) . . ?
O16 C23 C62 121.9(15) . . ?
O16 C23 C115 119.6(13) . . ?
C62 C23 C115 118.4(13) . . ?
O40 C24 C33 118.5(16) . . ?
O40 C24 C41 119.1(17) . . ?
C41 C24 C33 122.4(17) . . ?
H25A C25 H25B 107.3 . . ?
C48 C25 H25A 108.1 . . ?
C48 C25 H25B 108.1 . . ?
C70 C25 H25A 108.1 . . ?
C70 C25 H25B 108.1 . . ?
C70 C25 C48 116.8(15) . . ?
C33 C26 H26 117.9 . . ?
C33 C26 C72 124(2) . . ?
C72 C26 H26 117.9 . . ?
C4 C27 C2 123.5(14) . . ?
C124 C27 C2 118.9(16) . . ?
C124 C27 C4 117.5(16) . . ?
C124 C28 C144 115.6(16) . . ?
C124 C28 C148 122.6(16) . . ?
C144 C28 C148 120.8(16) . . ?
C45 C29 O26 118.3(15) . . ?
C75 C29 O26 120.2(16) . . ?
C75 C29 C45 121.6(17) . . ?
C9 C30 C60 117.0(16) . . ?
C9 C30 C107 123.1(15) . . ?
C107 C30 C60 119.9(16) . . ?
C10 C31 C65 118.9(15) . . ?
C18 C31 C10 121.6(17) . . ?
C18 C31 C65 119.2(17) . . ?
C54 C32 C112 118.5(16) . . ?
C54 C32 C200 122.5(15) . . ?
C112 C32 C200 118.8(15) . . ?
C24 C33 C105 123.4(16) . . ?
C26 C33 C24 115.8(18) . . ?
C26 C33 C105 120.7(18) . . ?
C6 C34 H34A 108.6 . . ?
C6 C34 H34B 108.6 . . ?
C21 C34 C6 114.7(12) . . ?
C21 C34 H34A 108.6 . . ?
C21 C34 H34B 108.6 . . ?
H34A C34 H34B 107.6 . . ?
C22 C35 C65 120.7(15) . . ?
C67 C35 C22 119.1(16) . . ?
C67 C35 C65 120.2(16) . . ?
C21 C36 H36 119.2 . . ?
C21 C36 C63 121.7(16) . . ?
C63 C36 H36 119.2 . . ?
O38 C37 C61 120.7(17) . . ?
O38 C37 C100 118.1(16) . . ?
C61 C37 C100 121.1(17) . . ?
C12 C38 H38A 109.1 . . ?
C12 C38 H38B 109.1 . . ?
C12 C38 C49 112.3(15) . . ?
H38A C38 H38B 107.9 . . ?
C49 C38 H38A 109.1 . . ?
C49 C38 H38B 109.1 . . ?
O20 C39 C64 118.7(18) . . ?
O20 C39 C79 120.1(19) . . ?
C79 C39 C64 121.1(19) . . ?
C16 C40 H40 118.2 . . ?
C143 C40 C16 123.6(17) . . ?
C143 C40 H40 118.2 . . ?
C24 C41 C53 121.9(17) . . ?
C24 C41 C88 117.7(19) . . ?
C88 C41 C53 120.4(18) . . ?
O15 C42 C21 121.6(13) . . ?
C49 C42 O15 119.2(15) . . ?
C49 C42 C21 119.2(14) . . ?
C14 C43 C57 119.1(14) . . ?
C52 C43 C14 121.7(16) . . ?
C52 C43 C57 119.1(16) . . ?
C7 C44 H44 118.3 . . ?
C126 C44 C7 123.4(16) . . ?
C126 C44 H44 118.3 . . ?
C29 C45 C122 122.6(16) . . ?
C78 C45 C29 119.7(17) . . ?
C78 C45 C122 117.8(16) . . ?
C19 C267 C69 121.5(18) . . ?
C77 C267 C19 121(2) . . ?
C77 C267 C69 117.8(19) . . ?
C48 C47 H47 118.8 . . ?
C85 C47 H47 118.8 . . ?
C85 C47 C48 122.4(18) . . ?
C47 C48 C25 117.5(16) . . ?
C139 C48 C25 121.9(16) . . ?
C139 C48 C47 120.3(16) . . ?
C42 C49 C38 124.6(14) . . ?
C42 C49 C55 118.2(16) . . ?
C55 C49 C38 116.7(14) . . ?
C76 C50 H50 118.9 . . ?
C115 C50 H50 118.9 . . ?
C115 C50 C76 122.3(16) . . ?
C123 C51 C159 123.4(17) . . ?
C123 C51 C193 117.9(19) . . ?
C193 C51 C159 118.5(18) . . ?
C43 C52 H52 119.0 . . ?
C43 C52 C126 122.0(17) . . ?
C126 C52 H52 119.0 . . ?
C41 C53 H53A 108.1 . . ?
C41 C53 H53B 108.1 . . ?
H53A C53 H53B 107.3 . . ?
C100 C53 C41 116.9(18) . . ?
C100 C53 H53A 108.1 . . ?
C100 C53 H53B 108.1 . . ?
O31 C54 C129 119.9(14) . . ?
C32 C54 O31 119.0(15) . . ?
C32 C54 C129 120.8(15) . . ?
C49 C55 H55 117.8 . . ?
C63 C55 C49 124.4(16) . . ?
C63 C55 H55 117.8 . . ?
C62 C56 H56 117.8 . . ?
C76 C56 H56 117.8 . . ?
C76 C56 C62 124.4(16) . . ?
C20 C57 H57A 108.2 . . ?
C20 C57 H57B 108.2 . . ?
C43 C57 C20 116.2(15) . . ?
C43 C57 H57A 108.2 . . ?
C43 C57 H57B 108.2 . . ?
H57A C57 H57B 107.4 . . ?
C73 C58 C80 120.5(18) . . ?
C73 C58 C104 120.9(16) . . ?
C80 C58 C104 118.6(17) . . ?
C82 C59 C127 121.3(15) . . ?
C82 C59 C139 116.1(17) . . ?
C139 C59 C127 122.5(15) . . ?
C30 C60 H60 118.3 . . ?
C137 C60 C30 123.4(17) . . ?
C137 C60 H60 118.3 . . ?
C37 C61 C132 121.3(17) . . ?
C37 C61 C178 117.7(18) . . ?
C178 C61 C132 120.8(17) . . ?
C23 C62 C113 121.2(13) . . ?
C56 C62 C23 119.2(16) . . ?
C56 C62 C113 119.5(14) . . ?
C36 C63 C91 120.2(15) . . ?
C55 C63 C36 115.8(15) . . ?
C55 C63 C91 123.8(15) . . ?
C39 C64 C69 123.5(19) . . ?
C39 C64 C252 117(2) . . ?
C69 C64 C252 119(2) . . ?
C31 C65 H65A 108.8 . . ?
C31 C65 H65B 108.8 . . ?
C35 C65 C31 114.0(13) . . ?
C35 C65 H65A 108.8 . . ?
C35 C65 H65B 108.8 . . ?
H65A C65 H65B 107.7 . . ?
C139 O66 Bi11 108.9(9) . . ?
C35 C67 H67 118.1 . . ?
C106 C67 C35 123.8(17) . . ?
C106 C67 H67 118.1 . . ?
C20 C68 H68 117.8 . . ?
C20 C68 C119 124.5(16) . . ?
C119 C68 H68 117.8 . . ?
C267 C69 H69A 108.1 . . ?
C267 C69 H69B 108.1 . . ?
C64 C69 C267 116.6(18) . . ?
C64 C69 H69A 108.1 . . ?
C64 C69 H69B 108.1 . . ?
H69A C69 H69B 107.3 . . ?
C19 C70 C25 124.4(18) . . ?
C19 C70 C86 119.1(19) . . ?
C86 C70 C25 116.3(17) . . ?
C26 C72 C192 118.0(18) . . ?
C88 C72 C26 115.9(18) . . ?
C88 C72 C192 126.0(18) . . ?
O25 C73 C15 117.8(16) . . ?
O25 C73 C58 122.9(16) . . ?
C58 C73 C15 119.0(17) . . ?
C13 C74 H74 118.1 . . ?
C119 C74 C13 123.8(16) . . ?
C119 C74 H74 118.1 . . ?
C29 C75 C83 119.1(17) . . ?
C29 C75 C105 122.2(17) . . ?
C83 C75 C105 118.6(16) . . ?
C50 C76 C89 121.4(15) . . ?
C56 C76 C50 115.9(14) . . ?
C56 C76 C89 122.5(15) . . ?
C267 C77 H77 119.3 . . ?
C267 C77 C87 121(2) . . ?
C87 C77 H77 119.3 . . ?
C45 C78 H78 119.3 . . ?
C45 C78 C81 121.3(18) . . ?
C81 C78 H78 119.3 . . ?
C39 C79 C116 116(2) . . ?
C39 C79 C132 122.4(18) . . ?
C116 C79 C132 121.1(19) . . ?
C58 C80 H80 118.6 . . ?
C92 C80 C58 122.8(19) . . ?
C92 C80 H80 118.6 . . ?
C78 C81 C83 119.0(17) . . ?
C78 C81 C94 120.3(17) . . ?
C83 C81 C94 120.7(16) . . ?
C59 C82 H82 117.4 . . ?
C59 C82 C85 125.2(17) . . ?
C85 C82 H82 117.4 . . ?
C75 C83 H83 120.4 . . ?
C81 C83 C75 119.3(17) . . ?
C81 C83 H83 120.4 . . ?
C116 C84 C147 120(2) . . ?
C252 C84 C116 117(2) . . ?
C252 C84 C147 122(2) . . ?
C47 C85 C82 114.2(16) . . ?
C47 C85 C118 123.0(17) . . ?
C82 C85 C118 122.7(15) . . ?
C70 C86 H86 120.2 . . ?
C87 C86 C70 119.7(19) . . ?
C87 C86 H86 120.2 . . ?
C77 C87 C168 117.7(18) . . ?
C86 C87 C77 117.6(19) . . ?
C86 C87 C168 124.8(19) . . ?
C41 C88 H88 118.0 . . ?
C72 C88 C41 124(2) . . ?
C72 C88 H88 118.0 . . ?
C218 C89 C76 113.5(15) . . ?
C218 C89 C235 105.9(11) . . ?
C233 C89 C76 109.2(16) . . ?
C233 C89 C218 108.9(11) . . ?
C233 C89 C235 108.1(12) . . ?
C235 C89 C76 111.1(15) . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C217 C90 H90A 109.5 . . ?
C217 C90 H90B 109.5 . . ?
C217 C90 H90C 109.5 . . ?
C169 C91 C63 113.9(15) . . ?
C188 C91 C63 111.5(15) . . ?
C188 C91 C169 107.2(11) . . ?
C188 C91 C220 107.4(12) . . ?
C220 C91 C63 109.6(14) . . ?
C220 C91 C169 106.8(11) . . ?
C80 C92 C130 117.4(18) . . ?
C80 C92 C217 119.5(18) . . ?
C130 C92 C217 122.8(17) . . ?
C239 C93 C126 113.1(15) . . ?
C239 C93 C256 105.2(11) . . ?
C240 C93 C126 111.6(16) . . ?
C240 C93 C239 106.5(12) . . ?
C240 C93 C256 108.2(12) . . ?
C256 C93 C126 111.9(17) . . ?
C95 C94 C81 113.0(15) . . ?
C95 C94 C236 107.2(11) . . ?
C204 C94 C81 109.2(16) . . ?
C204 C94 C95 109.6(12) . . ?
C204 C94 C236 108.5(12) . . ?
C236 C94 C81 109.1(16) . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
O12 C96 C97 120.6(13) . . ?
O12 C96 C162 119.8(13) . . ?
C162 C96 C97 119.5(14) . . ?
C96 C97 C153 120.0(14) . . ?
C163 C97 C96 119.7(15) . . ?
C163 C97 C153 120.2(14) . . ?
C120 C98 H98 117.7 . . ?
C120 C98 C165 124.6(15) . . ?
C165 C98 H98 117.7 . . ?
C5 C99 C134 122.0(13) . . ?
C157 C99 C5 118.7(14) . . ?
C157 C99 C134 119.3(14) . . ?
C37 C100 C53 124.0(17) . . ?
C37 C100 C114 117.7(18) . . ?
C114 C100 C53 118.2(18) . . ?
C109 C101 C159 122.9(17) . . ?
C117 C101 C109 117.5(18) . . ?
C117 C101 C159 119.4(18) . . ?
C110 C102 H102 117.9 . . ?
C110 C102 C135 124.1(16) . . ?
C135 C102 H102 117.9 . . ?
C3 C103 C104 121.4(15) . . ?
C128 C103 C3 118.7(16) . . ?
C128 C103 C104 119.7(16) . . ?
C58 C104 H10A 108.5 . . ?
C58 C104 H10B 108.5 . . ?
C103 C104 C58 115.2(15) . . ?
C103 C104 H10A 108.5 . . ?
C103 C104 H10B 108.5 . . ?
H10A C104 H10B 107.5 . . ?
C33 C105 C75 117.4(16) . . ?
C33 C105 H10C 107.9 . . ?
C33 C105 H10D 107.9 . . ?
C75 C105 H10C 107.9 . . ?
C75 C105 H10D 107.9 . . ?
H10C C105 H10D 107.2 . . ?
C67 C106 C191 125.7(17) . . ?
C67 C106 C219 116.9(16) . . ?
C219 C106 C191 117.2(16) . . ?
C17 C107 H10E 108.4 . . ?
C17 C107 H10F 108.4 . . ?
C30 C107 C17 115.5(15) . . ?
C30 C107 H10E 108.4 . . ?
C30 C107 H10F 108.4 . . ?
H10E C107 H10F 107.5 . . ?
C4 C108 C144 119.4(16) . . ?
C4 C108 C153 123.7(14) . . ?
C144 C108 C153 116.9(15) . . ?
O34 C109 C101 119.3(16) . . ?
O34 C109 C158 119.7(16) . . ?
C158 C109 C101 121.0(16) . . ?
C102 C110 C136 125.3(15) . . ?
C102 C110 C157 117.0(14) . . ?
C157 C110 C136 117.6(14) . . ?
H11C C111 H11D 107.8 . . ?
C115 C111 H11C 109.0 . . ?
C115 C111 H11D 109.0 . . ?
C135 C111 H11C 109.0 . . ?
C135 C111 H11D 109.0 . . ?
C135 C111 C115 113.0(13) . . ?
C32 C112 H112 118.2 . . ?
C196 C112 C32 123.5(17) . . ?
C196 C112 H112 118.2 . . ?
C13 C113 C62 109.5(14) . . ?
C13 C113 H11E 109.8 . . ?
C13 C113 H11F 109.8 . . ?
C62 C113 H11E 109.8 . . ?
C62 C113 H11F 109.8 . . ?
H11E C113 H11F 108.2 . . ?
C100 C114 H114 118.1 . . ?
C180 C114 C100 123.8(19) . . ?
C180 C114 H114 118.1 . . ?
C23 C115 C111 120.5(13) . . ?
C50 C115 C23 119.6(15) . . ?
C50 C115 C111 119.8(15) . . ?
C79 C116 C84 125(2) . . ?
C79 C116 H116 117.5 . . ?
C84 C116 H116 117.5 . . ?
C101 C117 H117 118.5 . . ?
C101 C117 C182 123.0(19) . . ?
C182 C117 H117 118.5 . . ?
C228 C118 C85 105.7(16) . . ?
C258 C118 C85 114.1(16) . . ?
C258 C118 C228 106.9(12) . . ?
C258 C118 C264 108.5(12) . . ?
C264 C118 C85 113.8(15) . . ?
C264 C118 C228 107.3(12) . . ?
C68 C119 C224 120.1(16) . . ?
C74 C119 C68 116.0(15) . . ?
C74 C119 C224 123.8(16) . . ?
C98 C120 C133 114.6(14) . . ?
C98 C120 C146 125.6(15) . . ?
C133 C120 C146 119.7(15) . . ?
C15 C121 H12A 108.6 . . ?
C15 C121 H12B 108.6 . . ?
C15 C121 C145 114.5(18) . . ?
H12A C121 H12B 107.6 . . ?
C145 C121 H12A 108.6 . . ?
C145 C121 H12B 108.6 . . ?
C45 C122 H12C 108.8 . . ?
C45 C122 H12D 108.8 . . ?
H12C C122 H12D 107.7 . . ?
C173 C122 C45 113.7(15) . . ?
C173 C122 H12C 108.8 . . ?
C173 C122 H12D 108.8 . . ?
O30 C123 C51 119.3(17) . . ?
O30 C123 C145 118.8(17) . . ?
C51 C123 C145 121.7(17) . . ?
C27 C124 C28 123.9(17) . . ?
C27 C124 H124 118.1 . . ?
C28 C124 H124 118.1 . . ?
C129 C125 H125 118.7 . . ?
C129 C125 C196 122.7(17) . . ?
C196 C125 H125 118.7 . . ?
C44 C126 C52 116.5(16) . . ?
C44 C126 C93 123.3(16) . . ?
C52 C126 C93 120.2(16) . . ?
C59 C127 H12E 108.3 . . ?
C59 C127 H12F 108.3 . . ?
H12E C127 H12F 107.4 . . ?
C129 C127 C59 115.9(16) . . ?
C129 C127 H12E 108.3 . . ?
C129 C127 H12F 108.3 . . ?
C103 C128 H128 119.4 . . ?
C103 C128 C183 121.2(17) . . ?
C183 C128 H128 119.4 . . ?
C54 C129 C127 120.9(14) . . ?
C125 C129 C54 117.7(16) . . ?
C125 C129 C127 121.3(16) . . ?
C15 C130 C92 122.5(19) . . ?
C15 C130 H130 118.8 . . ?
C92 C130 H130 118.8 . . ?
C137 C131 H131 118.0 . . ?
C138 C131 H131 118.0 . . ?
C138 C131 C137 124.0(18) . . ?
C61 C132 H13A 109.6 . . ?
C61 C132 H13B 109.6 . . ?
C79 C132 C61 110.3(18) . . ?
C79 C132 H13A 109.6 . . ?
C79 C132 H13B 109.6 . . ?
H13A C132 H13B 108.1 . . ?
C6 C133 C120 124.0(15) . . ?
C6 C133 H133 118.0 . . ?
C120 C133 H133 118.0 . . ?
C99 C134 H13C 109.0 . . ?
C99 C134 H13D 109.0 . . ?
C99 C134 C165 112.9(12) . . ?
H13C C134 H13D 107.8 . . ?
C165 C134 H13C 109.0 . . ?
C165 C134 H13D 109.0 . . ?
C5 C135 C111 122.4(13) . . ?
C102 C135 C5 118.4(15) . . ?
C102 C135 C111 119.1(14) . . ?
C198 C136 C110 111.8(15) . . ?
C198 C136 C250 104.5(11) . . ?
C246 C136 C110 113.0(16) . . ?
C246 C136 C198 108.5(12) . . ?
C246 C136 C250 107.3(11) . . ?
C250 C136 C110 111.3(15) . . ?
C60 C137 C131 116.5(16) . . ?
C60 C137 C186 122.6(16) . . ?
C131 C137 C186 120.9(16) . . ?
C9 C138 C2 120.1(14) . . ?
C131 C138 C2 121.3(16) . . ?
C131 C138 C9 118.4(16) . . ?
C48 C139 C59 121.7(16) . . ?
C48 C139 O66 120.2(15) . . ?
O66 C139 C59 118.0(15) . . ?
C17 C140 H140 119.8 . . ?
C183 C140 C17 120.5(17) . . ?
C183 C140 H140 119.8 . . ?
C145 C141 H141 119.9 . . ?
C145 C141 C184 120(2) . . ?
C184 C141 H141 119.9 . . ?
C166 C142 C167 106.5(11) . . ?
C166 C142 C196 109.3(15) . . ?
C167 C142 C196 114.5(14) . . ?
C187 C142 C166 107.0(11) . . ?
C187 C142 C167 107.8(11) . . ?
C187 C142 C196 111.4(15) . . ?
C18 C143 C190 120.3(17) . . ?
C40 C143 C18 117.7(16) . . ?
C40 C143 C190 121.9(16) . . ?
C28 C144 C108 121.5(17) . . ?
C28 C144 H144 119.3 . . ?
C108 C144 H144 119.3 . . ?
C123 C145 C121 123.9(17) . . ?
C141 C145 C121 118.3(18) . . ?
C141 C145 C123 117.8(19) . . ?
C245 C146 C120 113.3(15) . . ?
C245 C146 C247 106.3(12) . . ?
C245 C146 C249 110.2(12) . . ?
C247 C146 C120 105.9(16) . . ?
C249 C146 C120 115.6(16) . . ?
C249 C146 C247 104.8(11) . . ?
C227 C147 C84 117(2) . . ?
C227 C147 C255 107.6(13) . . ?
C255 C147 C84 116.0(19) . . ?
C262 C147 C84 100(2) . . ?
C262 C147 C227 109.0(13) . . ?
C262 C147 C255 106.7(13) . . ?
C201 C148 C28 116.2(16) . . ?
C201 C148 C203 107.7(12) . . ?
C201 C148 C231 107.1(12) . . ?
C203 C148 C28 112.0(16) . . ?
C231 C148 C28 108.5(16) . . ?
C231 C148 C203 104.6(11) . . ?
C150 C149 C155 121.8(15) . . ?
C163 C149 C150 119.9(15) . . ?
C163 C149 C155 118.2(15) . . ?
C149 C150 H150 119.7 . . ?
C149 C150 C162 120.6(16) . . ?
C162 C150 H150 119.7 . . ?
C152 C151 C177 120.4(14) . . ?
C154 C151 C152 117.6(15) . . ?
C154 C151 C177 121.5(15) . . ?
O44 C152 C151 120.8(14) . . ?
O44 C152 C207 120.0(15) . . ?
C207 C152 C151 119.2(15) . . ?
C97 C153 C108 115.0(14) . . ?
C97 C153 H15A 108.5 . . ?
C97 C153 H15B 108.5 . . ?
C108 C153 H15A 108.5 . . ?
C108 C153 H15B 108.5 . . ?
H15A C153 H15B 107.5 . . ?
C151 C154 H154 117.9 . . ?
C161 C154 C151 124.1(17) . . ?
C161 C154 H154 117.9 . . ?
C202 C155 C149 110.6(14) . . ?
C210 C155 C149 110.8(15) . . ?
C210 C155 C202 107.8(11) . . ?
C210 C155 C211 107.4(11) . . ?
C211 C155 C149 114.2(15) . . ?
C211 C155 C202 105.8(11) . . ?
H15C C156 H15D 107.2 . . ?
C158 C156 H15C 108.0 . . ?
C158 C156 H15D 108.0 . . ?
C158 C156 C207 117.2(15) . . ?
C207 C156 H15C 108.0 . . ?
C207 C156 H15D 108.0 . . ?
C99 C157 C110 122.0(15) . . ?
C99 C157 H157 119.0 . . ?
C110 C157 H157 119.0 . . ?
C109 C158 C156 121.9(16) . . ?
C109 C158 C164 116.4(17) . . ?
C164 C158 C156 121.7(16) . . ?
C51 C159 H15E 108.8 . . ?
C51 C159 H15F 108.8 . . ?
C101 C159 C51 113.6(17) . . ?
C101 C159 H15E 108.8 . . ?
C101 C159 H15F 108.8 . . ?
H15E C159 H15F 107.7 . . ?
C189 C160 C161 111.5(16) . . ?
C212 C160 C161 113.1(15) . . ?
C212 C160 C189 106.5(11) . . ?
C212 C160 C215 108.5(12) . . ?
C215 C160 C161 110.5(15) . . ?
C215 C160 C189 106.3(11) . . ?
C154 C161 C160 119.2(16) . . ?
C208 C161 C154 117.1(16) . . ?
C208 C161 C160 123.6(16) . . ?
C96 C162 C150 119.7(14) . . ?
C96 C162 C177 121.5(14) . . ?
C150 C162 C177 118.6(14) . . ?
C97 C163 H163 119.8 . . ?
C149 C163 C97 120.4(15) . . ?
C149 C163 H163 119.8 . . ?
C158 C164 H164 117.8 . . ?
C182 C164 C158 124.4(19) . . ?
C182 C164 H164 117.8 . . ?
C1 C165 C134 123.9(13) . . ?
C98 C165 C1 117.6(14) . . ?
C98 C165 C134 118.5(14) . . ?
C142 C166 H16A 109.5 . . ?
C142 C166 H16B 109.5 . . ?
C142 C166 H16C 109.5 . . ?
H16A C166 H16B 109.5 . . ?
H16A C166 H16C 109.5 . . ?
H16B C166 H16C 109.5 . . ?
C142 C167 H16D 109.5 . . ?
C142 C167 H16E 109.5 . . ?
C142 C167 H16F 109.5 . . ?
H16D C167 H16E 109.5 . . ?
H16D C167 H16F 109.5 . . ?
H16E C167 H16F 109.5 . . ?
C226 C168 C87 109.7(17) . . ?
C226 C168 C237 107.6(12) . . ?
C237 C168 C87 110.6(18) . . ?
C241 C168 C87 114.4(18) . . ?
C241 C168 C226 108.4(12) . . ?
C241 C168 C237 105.9(12) . . ?
C91 C169 H16G 109.5 . . ?
C91 C169 H16H 109.5 . . ?
C91 C169 H16I 109.5 . . ?
H16G C169 H16H 109.5 . . ?
H16G C169 H16I 109.5 . . ?
H16H C169 H16I 109.5 . . ?
C185 C170 C183 120.4(16) . . ?
C185 C170 C216 110.0(12) . . ?
C185 C170 C266 106.1(12) . . ?
C216 C170 C183 116.4(16) . . ?
C216 C170 C266 106.4(12) . . ?
C266 C170 C183 94.9(17) . . ?
C172 C171 C176 120.0 . . ?
C172 C171 C200 120.3(9) . . ?
C176 C171 C200 118.8(9) . . ?
O32 C172 C171 119.2(9) . . ?
O32 C172 C173 120.2(9) . . ?
C173 C172 C171 120.0 . . ?
C172 C173 C122 121.1(10) . . ?
C172 C173 C174 120.0 . . ?
C174 C173 C122 118.4(10) . . ?
C173 C174 H174 120.0 . . ?
C173 C174 C175 120.0 . . ?
C175 C174 H174 120.0 . . ?
C174 C175 C176 120.0 . . ?
C174 C175 C214 117.2(10) . . ?
C176 C175 C214 122.8(10) . . ?
C171 C176 H176 120.0 . . ?
C175 C176 C171 120.0 . . ?
C175 C176 H176 120.0 . . ?
C151 C177 C162 115.1(14) . . ?
C151 C177 H17A 108.5 . . ?
C151 C177 H17B 108.5 . . ?
C162 C177 H17A 108.5 . . ?
C162 C177 H17B 108.5 . . ?
H17A C177 H17B 107.5 . . ?
C61 C178 H178 118.1 . . ?
C180 C178 C61 123.9(19) . . ?
C180 C178 H178 118.1 . . ?
H17C C179 H17D 109.5 . . ?
H17C C179 H17E 109.5 . . ?
H17D C179 H17E 109.5 . . ?
C190 C179 H17C 109.5 . . ?
C190 C179 H17D 109.5 . . ?
C190 C179 H17E 109.5 . . ?
C114 C180 C178 115.8(18) . . ?
C114 C180 C194 122.9(18) . . ?
C178 C180 C194 121.1(18) . . ?
H18A C181 H18B 109.5 . . ?
H18A C181 H18C 109.5 . . ?
H18B C181 H18C 109.5 . . ?
C191 C181 H18A 109.5 . . ?
C191 C181 H18B 109.5 . . ?
C191 C181 H18C 109.5 . . ?
C117 C182 C213 121.4(17) . . ?
C164 C182 C117 117.3(18) . . ?
C164 C182 C213 120.9(17) . . ?
C128 C183 C170 120.8(16) . . ?
C140 C183 C128 118.1(16) . . ?
C140 C183 C170 121.1(16) . . ?
C141 C184 C197 119.1(18) . . ?
C193 C184 C141 118.8(19) . . ?
C193 C184 C197 122(2) . . ?
C170 C185 H18D 109.5 . . ?
C170 C185 H18E 109.5 . . ?
C170 C185 H18F 109.5 . . ?
H18D C185 H18E 109.5 . . ?
H18D C185 H18F 109.5 . . ?
H18E C185 H18F 109.5 . . ?
C199 C186 C137 113.0(16) . . ?
C199 C186 C222 106.1(11) . . ?
C199 C186 C232 109.0(12) . . ?
C222 C186 C137 109.1(16) . . ?
C232 C186 C137 113.3(16) . . ?
C232 C186 C222 105.9(12) . . ?
C142 C187 H18G 109.5 . . ?
C142 C187 H18H 109.5 . . ?
C142 C187 H18I 109.5 . . ?
H18G C187 H18H 109.5 . . ?
H18G C187 H18I 109.5 . . ?
H18H C187 H18I 109.5 . . ?
C91 C188 H18J 109.5 . . ?
C91 C188 H18K 109.5 . . ?
C91 C188 H18L 109.5 . . ?
H18J C188 H18K 109.5 . . ?
H18J C188 H18L 109.5 . . ?
H18K C188 H18L 109.5 . . ?
C160 C189 H18M 109.5 . . ?
C160 C189 H18N 109.5 . . ?
C160 C189 H18O 109.5 . . ?
H18M C189 H18N 109.5 . . ?
H18M C189 H18O 109.5 . . ?
H18N C189 H18O 109.5 . . ?
C179 C190 C143 113.9(15) . . ?
C179 C190 C195 106.7(11) . . ?
C195 C190 C143 110.7(15) . . ?
C206 C190 C143 110.5(14) . . ?
C206 C190 C179 108.1(11) . . ?
C206 C190 C195 106.6(12) . . ?
C181 C191 C106 112.6(15) . . ?
C181 C191 C248 107.0(12) . . ?
C230 C191 C106 112.8(16) . . ?
C230 C191 C181 107.3(11) . . ?
C230 C191 C248 107.1(12) . . ?
C248 C191 C106 109.7(15) . . ?
C205 C192 C72 111.9(18) . . ?
C205 C192 C225 107.1(12) . . ?
C205 C192 C251 107.2(12) . . ?
C225 C192 C72 113.2(17) . . ?
C251 C192 C72 111.9(18) . . ?
C251 C192 C225 105.1(12) . . ?
C51 C193 H193 118.3 . . ?
C184 C193 C51 123(2) . . ?
C184 C193 H193 118.3 . . ?
C234 C194 C180 103.7(18) . . ?
C234 C194 C243 107.9(12) . . ?
C243 C194 C180 113.6(18) . . ?
C259 C194 C180 115.6(18) . . ?
C259 C194 C234 108.0(12) . . ?
C259 C194 C243 107.7(12) . . ?
C190 C195 H19A 109.5 . . ?
C190 C195 H19B 109.5 . . ?
C190 C195 H19C 109.5 . . ?
H19A C195 H19B 109.5 . . ?
H19A C195 H19C 109.5 . . ?
H19B C195 H19C 109.5 . . ?
C112 C196 C125 116.1(15) . . ?
C112 C196 C142 123.8(16) . . ?
C125 C196 C142 119.8(16) . . ?
C257 C197 C184 105.8(18) . . ?
C261 C197 C184 118.3(18) . . ?
C261 C197 C257 107.1(12) . . ?
C265 C197 C184 111.2(18) . . ?
C265 C197 C257 106.4(12) . . ?
C265 C197 C261 107.4(12) . . ?
C136 C198 H19D 109.5 . . ?
C136 C198 H19E 109.5 . . ?
C136 C198 H19F 109.5 . . ?
H19D C198 H19E 109.5 . . ?
H19D C198 H19F 109.5 . . ?
H19E C198 H19F 109.5 . . ?
C186 C199 H19G 109.5 . . ?
C186 C199 H19H 109.5 . . ?
C186 C199 H19I 109.5 . . ?
H19G C199 H19H 109.5 . . ?
H19G C199 H19I 109.5 . . ?
H19H C199 H19I 109.5 . . ?
C32 C200 H20A 109.4 . . ?
C32 C200 H20B 109.4 . . ?
C171 C200 C32 111.2(15) . . ?
C171 C200 H20A 109.4 . . ?
C171 C200 H20B 109.4 . . ?
H20A C200 H20B 108.0 . . ?
C148 C201 H20C 109.5 . . ?
C148 C201 H20D 109.5 . . ?
C148 C201 H20E 109.5 . . ?
H20C C201 H20D 109.5 . . ?
H20C C201 H20E 109.5 . . ?
H20D C201 H20E 109.5 . . ?
C155 C202 H20F 109.5 . . ?
C155 C202 H20G 109.5 . . ?
C155 C202 H20H 109.5 . . ?
H20F C202 H20G 109.5 . . ?
H20F C202 H20H 109.5 . . ?
H20G C202 H20H 109.5 . . ?
C148 C203 H20I 109.5 . . ?
C148 C203 H20J 109.5 . . ?
C148 C203 H20K 109.5 . . ?
H20I C203 H20J 109.5 . . ?
H20I C203 H20K 109.5 . . ?
H20J C203 H20K 109.5 . . ?
C94 C204 H20L 109.5 . . ?
C94 C204 H20M 109.5 . . ?
C94 C204 H20N 109.5 . . ?
H20L C204 H20M 109.5 . . ?
H20L C204 H20N 109.5 . . ?
H20M C204 H20N 109.5 . . ?
C192 C205 H20O 109.5 . . ?
C192 C205 H20P 109.5 . . ?
C192 C205 H20Q 109.5 . . ?
H20O C205 H20P 109.5 . . ?
H20O C205 H20Q 109.5 . . ?
H20P C205 H20Q 109.5 . . ?
C190 C206 H20R 109.5 . . ?
C190 C206 H20S 109.5 . . ?
C190 C206 H20T 109.5 . . ?
H20R C206 H20S 109.5 . . ?
H20R C206 H20T 109.5 . . ?
H20S C206 H20T 109.5 . . ?
C152 C207 C156 120.2(15) . . ?
C152 C207 C208 118.5(16) . . ?
C208 C207 C156 121.2(15) . . ?
C161 C208 C207 123.3(17) . . ?
C161 C208 H208 118.4 . . ?
C207 C208 H208 118.4 . . ?
H20U C209 H20V 109.5 . . ?
H20U C209 H20W 109.5 . . ?
H20V C209 H20W 109.5 . . ?
C224 C209 H20U 109.5 . . ?
C224 C209 H20V 109.5 . . ?
C224 C209 H20W 109.5 . . ?
C155 C210 H21A 109.5 . . ?
C155 C210 H21B 109.5 . . ?
C155 C210 H21C 109.5 . . ?
H21A C210 H21B 109.5 . . ?
H21A C210 H21C 109.5 . . ?
H21B C210 H21C 109.5 . . ?
C155 C211 H21D 109.5 . . ?
C155 C211 H21E 109.5 . . ?
C155 C211 H21F 109.5 . . ?
H21D C211 H21E 109.5 . . ?
H21D C211 H21F 109.5 . . ?
H21E C211 H21F 109.5 . . ?
C160 C212 H21G 109.5 . . ?
C160 C212 H21H 109.5 . . ?
C160 C212 H21I 109.5 . . ?
H21G C212 H21H 109.5 . . ?
H21G C212 H21I 109.5 . . ?
H21H C212 H21I 109.5 . . ?
C221 C213 C182 112.7(17) . . ?
C221 C213 C238 105.8(12) . . ?
C229 C213 C182 113.3(17) . . ?
C229 C213 C221 108.6(12) . . ?
C229 C213 C238 105.7(12) . . ?
C238 C213 C182 110.3(17) . . ?
C223 C214 C175 111.9(15) . . ?
C242 C214 C175 112.3(15) . . ?
C242 C214 C223 108.7(12) . . ?
C242 C214 C253 108.3(12) . . ?
C253 C214 C175 108.2(15) . . ?
C253 C214 C223 107.2(12) . . ?
C160 C215 H21J 109.5 . . ?
C160 C215 H21K 109.5 . . ?
C160 C215 H21L 109.5 . . ?
H21J C215 H21K 109.5 . . ?
H21J C215 H21L 109.5 . . ?
H21K C215 H21L 109.5 . . ?
C170 C216 H21M 109.5 . . ?
C170 C216 H21N 109.5 . . ?
C170 C216 H21O 109.5 . . ?
H21M C216 H21N 109.5 . . ?
H21M C216 H21O 109.5 . . ?
H21N C216 H21O 109.5 . . ?
C90 C217 C92 114.7(16) . . ?
C90 C217 C260 107.6(12) . . ?
C90 C217 C263 110.2(12) . . ?
C260 C217 C92 111.9(17) . . ?
C263 C217 C92 106.9(16) . . ?
C263 C217 C260 105.0(12) . . ?
C89 C218 H21P 109.5 . . ?
C89 C218 H21Q 109.5 . . ?
C89 C218 H21R 109.5 . . ?
H21P C218 H21Q 109.5 . . ?
H21P C218 H21R 109.5 . . ?
H21Q C218 H21R 109.5 . . ?
C12 C219 H219 118.6 . . ?
C106 C219 C12 122.7(16) . . ?
C106 C219 H219 118.6 . . ?
C91 C220 H22A 109.5 . . ?
C91 C220 H22B 109.5 . . ?
C91 C220 H22C 109.5 . . ?
H22A C220 H22B 109.5 . . ?
H22A C220 H22C 109.5 . . ?
H22B C220 H22C 109.5 . . ?
C213 C221 H22D 109.5 . . ?
C213 C221 H22E 109.5 . . ?
C213 C221 H22F 109.5 . . ?
H22D C221 H22E 109.5 . . ?
H22D C221 H22F 109.5 . . ?
H22E C221 H22F 109.5 . . ?
C186 C222 H22G 109.5 . . ?
C186 C222 H22H 109.5 . . ?
C186 C222 H22I 109.5 . . ?
H22G C222 H22H 109.5 . . ?
H22G C222 H22I 109.5 . . ?
H22H C222 H22I 109.5 . . ?
C214 C223 H22J 109.5 . . ?
C214 C223 H22K 109.5 . . ?
C214 C223 H22L 109.5 . . ?
H22J C223 H22K 109.5 . . ?
H22J C223 H22L 109.5 . . ?
H22K C223 H22L 109.5 . . ?
C209 C224 C119 116.3(15) . . ?
C209 C224 C244 108.6(11) . . ?
C209 C224 C254 106.1(11) . . ?
C244 C224 C119 114.2(15) . . ?
C244 C224 C254 106.2(11) . . ?
C254 C224 C119 104.6(16) . . ?
C192 C225 H22M 109.5 . . ?
C192 C225 H22N 109.5 . . ?
C192 C225 H22O 109.5 . . ?
H22M C225 H22N 109.5 . . ?
H22M C225 H22O 109.5 . . ?
H22N C225 H22O 109.5 . . ?
C168 C226 H22P 109.5 . . ?
C168 C226 H22Q 109.5 . . ?
C168 C226 H22R 109.5 . . ?
H22P C226 H22Q 109.5 . . ?
H22P C226 H22R 109.5 . . ?
H22Q C226 H22R 109.5 . . ?
C147 C227 H22S 109.5 . . ?
C147 C227 H22T 109.5 . . ?
C147 C227 H22U 109.5 . . ?
H22S C227 H22T 109.5 . . ?
H22S C227 H22U 109.5 . . ?
H22T C227 H22U 109.5 . . ?
C118 C228 H22V 109.5 . . ?
C118 C228 H22W 109.5 . . ?
C118 C228 H22X 109.5 . . ?
H22V C228 H22W 109.5 . . ?
H22V C228 H22X 109.5 . . ?
H22W C228 H22X 109.5 . . ?
C213 C229 H22Y 109.5 . . ?
C213 C229 H 109.5 . . ?
C213 C229 HA 109.5 . . ?
H22Y C229 H 109.5 . . ?
H22Y C229 HA 109.5 . . ?
H C229 HA 109.5 . . ?
C191 C230 H23A 109.5 . . ?
C191 C230 H23B 109.5 . . ?
C191 C230 H23C 109.5 . . ?
H23A C230 H23B 109.5 . . ?
H23A C230 H23C 109.5 . . ?
H23B C230 H23C 109.5 . . ?
C148 C231 H23D 109.5 . . ?
C148 C231 H23E 109.5 . . ?
C148 C231 H23F 109.5 . . ?
H23D C231 H23E 109.5 . . ?
H23D C231 H23F 109.5 . . ?
H23E C231 H23F 109.5 . . ?
C186 C232 H23G 109.5 . . ?
C186 C232 H23H 109.5 . . ?
C186 C232 H23I 109.5 . . ?
H23G C232 H23H 109.5 . . ?
H23G C232 H23I 109.5 . . ?
H23H C232 H23I 109.5 . . ?
C89 C233 H23J 109.5 . . ?
C89 C233 H23K 109.5 . . ?
C89 C233 H23L 109.5 . . ?
H23J C233 H23K 109.5 . . ?
H23J C233 H23L 109.5 . . ?
H23K C233 H23L 109.5 . . ?
C194 C234 H23M 109.5 . . ?
C194 C234 H23N 109.5 . . ?
C194 C234 H23O 109.5 . . ?
H23M C234 H23N 109.5 . . ?
H23M C234 H23O 109.5 . . ?
H23N C234 H23O 109.5 . . ?
C89 C235 H23P 109.5 . . ?
C89 C235 H23Q 109.5 . . ?
C89 C235 H23R 109.5 . . ?
H23P C235 H23Q 109.5 . . ?
H23P C235 H23R 109.5 . . ?
H23Q C235 H23R 109.5 . . ?
C94 C236 H23S 109.5 . . ?
C94 C236 H23T 109.5 . . ?
C94 C236 H23U 109.5 . . ?
H23S C236 H23T 109.5 . . ?
H23S C236 H23U 109.5 . . ?
H23T C236 H23U 109.5 . . ?
C168 C237 H23V 109.5 . . ?
C168 C237 H23W 109.5 . . ?
C168 C237 H23X 109.5 . . ?
H23V C237 H23W 109.5 . . ?
H23V C237 H23X 109.5 . . ?
H23W C237 H23X 109.5 . . ?
C213 C238 H23Y 109.5 . . ?
C213 C238 HB 109.5 . . ?
C213 C238 HC 109.5 . . ?
H23Y C238 HB 109.5 . . ?
H23Y C238 HC 109.5 . . ?
HB C238 HC 109.5 . . ?
C93 C239 H23Z 109.5 . . ?
C93 C239 HD 109.5 . . ?
C93 C239 HE 109.5 . . ?
H23Z C239 HD 109.5 . . ?
H23Z C239 HE 109.5 . . ?
HD C239 HE 109.5 . . ?
C93 C240 H24A 109.5 . . ?
C93 C240 H24B 109.5 . . ?
C93 C240 H24C 109.5 . . ?
H24A C240 H24B 109.5 . . ?
H24A C240 H24C 109.5 . . ?
H24B C240 H24C 109.5 . . ?
C168 C241 H24D 109.5 . . ?
C168 C241 H24E 109.5 . . ?
C168 C241 H24F 109.5 . . ?
H24D C241 H24E 109.5 . . ?
H24D C241 H24F 109.5 . . ?
H24E C241 H24F 109.5 . . ?
C214 C242 H24G 109.5 . . ?
C214 C242 H24H 109.5 . . ?
C214 C242 H24I 109.5 . . ?
H24G C242 H24H 109.5 . . ?
H24G C242 H24I 109.5 . . ?
H24H C242 H24I 109.5 . . ?
C194 C243 H24J 109.5 . . ?
C194 C243 H24K 109.5 . . ?
C194 C243 H24L 109.5 . . ?
H24J C243 H24K 109.5 . . ?
H24J C243 H24L 109.5 . . ?
H24K C243 H24L 109.5 . . ?
C224 C244 H24M 109.5 . . ?
C224 C244 H24N 109.5 . . ?
C224 C244 H24O 109.5 . . ?
H24M C244 H24N 109.5 . . ?
H24M C244 H24O 109.5 . . ?
H24N C244 H24O 109.5 . . ?
C146 C245 H24P 109.5 . . ?
C146 C245 H24Q 109.5 . . ?
C146 C245 H24R 109.5 . . ?
H24P C245 H24Q 109.5 . . ?
H24P C245 H24R 109.5 . . ?
H24Q C245 H24R 109.5 . . ?
C136 C246 H24S 109.5 . . ?
C136 C246 H24T 109.5 . . ?
C136 C246 H24U 109.5 . . ?
H24S C246 H24T 109.5 . . ?
H24S C246 H24U 109.5 . . ?
H24T C246 H24U 109.5 . . ?
C146 C247 H24V 109.5 . . ?
C146 C247 H24W 109.5 . . ?
C146 C247 H24X 109.5 . . ?
H24V C247 H24W 109.5 . . ?
H24V C247 H24X 109.5 . . ?
H24W C247 H24X 109.5 . . ?
C191 C248 H24Y 109.5 . . ?
C191 C248 HF 109.5 . . ?
C191 C248 HG 109.5 . . ?
H24Y C248 HF 109.5 . . ?
H24Y C248 HG 109.5 . . ?
HF C248 HG 109.5 . . ?
C146 C249 H24Z 109.5 . . ?
C146 C249 HH 109.5 . . ?
C146 C249 HI 109.5 . . ?
H24Z C249 HH 109.5 . . ?
H24Z C249 HI 109.5 . . ?
HH C249 HI 109.5 . . ?
C136 C250 H25C 109.5 . . ?
C136 C250 H25D 109.5 . . ?
C136 C250 H25E 109.5 . . ?
H25C C250 H25D 109.5 . . ?
H25C C250 H25E 109.5 . . ?
H25D C250 H25E 109.5 . . ?
C192 C251 H25F 109.5 . . ?
C192 C251 H25G 109.5 . . ?
C192 C251 H25H 109.5 . . ?
H25F C251 H25G 109.5 . . ?
H25F C251 H25H 109.5 . . ?
H25G C251 H25H 109.5 . . ?
C64 C252 H252 118.5 . . ?
C84 C252 C64 123(2) . . ?
C84 C252 H252 118.5 . . ?
C214 C253 H25I 109.5 . . ?
C214 C253 H25J 109.5 . . ?
C214 C253 H25K 109.5 . . ?
H25I C253 H25J 109.5 . . ?
H25I C253 H25K 109.5 . . ?
H25J C253 H25K 109.5 . . ?
C224 C254 H25L 109.5 . . ?
C224 C254 H25M 109.5 . . ?
C224 C254 H25N 109.5 . . ?
H25L C254 H25M 109.5 . . ?
H25L C254 H25N 109.5 . . ?
H25M C254 H25N 109.5 . . ?
C147 C255 H25O 109.5 . . ?
C147 C255 H25P 109.5 . . ?
C147 C255 H25Q 109.5 . . ?
H25O C255 H25P 109.5 . . ?
H25O C255 H25Q 109.5 . . ?
H25P C255 H25Q 109.5 . . ?
C93 C256 H25R 109.5 . . ?
C93 C256 H25S 109.5 . . ?
C93 C256 H25T 109.5 . . ?
H25R C256 H25S 109.5 . . ?
H25R C256 H25T 109.5 . . ?
H25S C256 H25T 109.5 . . ?
C197 C257 H25U 109.5 . . ?
C197 C257 H25V 109.5 . . ?
C197 C257 H25W 109.5 . . ?
H25U C257 H25V 109.5 . . ?
H25U C257 H25W 109.5 . . ?
H25V C257 H25W 109.5 . . ?
C118 C258 H25X 109.5 . . ?
C118 C258 H25Y 109.5 . . ?
C118 C258 HJ 109.5 . . ?
H25X C258 H25Y 109.5 . . ?
H25X C258 HJ 109.5 . . ?
H25Y C258 HJ 109.5 . . ?
C194 C259 H25Z 109.5 . . ?
C194 C259 HK 109.5 . . ?
C194 C259 HL 109.5 . . ?
H25Z C259 HK 109.5 . . ?
H25Z C259 HL 109.5 . . ?
HK C259 HL 109.5 . . ?
C217 C260 H26A 109.5 . . ?
C217 C260 H26B 109.5 . . ?
C217 C260 H26C 109.5 . . ?
H26A C260 H26B 109.5 . . ?
H26A C260 H26C 109.5 . . ?
H26B C260 H26C 109.5 . . ?
C197 C261 H26D 109.5 . . ?
C197 C261 H26E 109.5 . . ?
C197 C261 H26F 109.5 . . ?
H26D C261 H26E 109.5 . . ?
H26D C261 H26F 109.5 . . ?
H26E C261 H26F 109.5 . . ?
C147 C262 H26G 109.5 . . ?
C147 C262 H26H 109.5 . . ?
C147 C262 H26I 109.5 . . ?
H26G C262 H26H 109.5 . . ?
H26G C262 H26I 109.5 . . ?
H26H C262 H26I 109.5 . . ?
C217 C263 H26J 109.5 . . ?
C217 C263 H26K 109.5 . . ?
C217 C263 H26L 109.5 . . ?
H26J C263 H26K 109.5 . . ?
H26J C263 H26L 109.5 . . ?
H26K C263 H26L 109.5 . . ?
C118 C264 H26M 109.5 . . ?
C118 C264 H26N 109.5 . . ?
C118 C264 H26O 109.5 . . ?
H26M C264 H26N 109.5 . . ?
H26M C264 H26O 109.5 . . ?
H26N C264 H26O 109.5 . . ?
C197 C265 H26P 109.5 . . ?
C197 C265 H26Q 109.5 . . ?
C197 C265 H26R 109.5 . . ?
H26P C265 H26Q 109.5 . . ?
H26P C265 H26R 109.5 . . ?
H26Q C265 H26R 109.5 . . ?
C170 C266 H26S 109.5 . . ?
C170 C266 H26T 109.5 . . ?
C170 C266 H26U 109.5 . . ?
H26S C266 H26T 109.5 . . ?
H26S C266 H26U 109.5 . . ?
H26T C266 H26U 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1_sq_sq_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2236087'
loop_
_audit_author_name
_audit_author_address
'Baoshan Hou'
;Northeast Normal University
China
;
_audit_update_record             
;
2023-01-13 deposited with the CCDC.	2023-08-01 downloaded from the CCDC.
;
_audit_creation_date             2023-01-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C538 H654 Bi40 Mo2 N6 O98'
_chemical_formula_sum            'C538 H654 Bi40 Mo2 N6 O98'
_chemical_formula_weight         17323.71
_chemical_melting_point          ?
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'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   22.5724(15)
_cell_length_b                   23.0297(14)
_cell_length_c                   36.361(2)
_cell_angle_alpha                92.631(4)
_cell_angle_beta                 103.905(4)
_cell_angle_gamma                115.578(3)
_cell_volume                     16306.2(18)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9631
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      57.000
_cell_measurement_theta_min      1.953
_shelx_estimated_absorpt_T_max   0.099
_shelx_estimated_absorpt_T_min   0.079
_exptl_absorpt_coefficient_mu    21.469
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8112
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1527
_diffrn_reflns_av_unetI/netI     0.1566
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            179869
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        64.146
_diffrn_reflns_theta_max         64.146
_diffrn_reflns_theta_min         2.494
_diffrn_ambient_temperature      173.02
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker D8 VENTURE'
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '0.60\ % \ w and 0.6\ % \ f scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                28550
_reflns_number_total             52651
_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       'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_refine_diff_density_max         2.832
_refine_diff_density_min         -1.508
_refine_diff_density_rms         0.259
_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     3083
_refine_ls_number_reflns         52651
_refine_ls_number_restraints     17793
_refine_ls_R_factor_all          0.1633
_refine_ls_R_factor_gt           0.0895
_refine_ls_restrained_S_all      0.901
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0960P)²+291.3215P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2026
_refine_ls_wR_factor_ref         0.2364
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Bi18-O46
 2.622 with sigma of 0.01
 Bi20-O49
 2.741 with sigma of 0.01
 H21I-H122
 1.8 with sigma of 0.02
 C244-C139 \\sim C177-C171 \\sim C167-C156 \\sim C188-C125 \\sim C192-C146
\\sim C205-C174 \\sim C242-
 C166 \\sim C210-C160 \\sim C185-C100 \\sim C71-C63 \\sim C191-C147 \\sim
C195-C105 \\sim C182-C130 ~
 C81-C179 \\sim C189-C170 \\sim C103-C101 \\sim C98-C110 \\sim C95-C184 \\sim
C229-C168 \\sim C213-C169
 \\sim C178-C163 \\sim C87-C114 \\sim C56-C181 \\sim C208-C206
 with sigma of 0.01
 C239-C185 \\sim C250-C185 \\sim C226-C185 \\sim C230-C210 \\sim C249-C210
\\sim C265-C210 \\sim C205-
 C190 \\sim C259-C205 \\sim C255-C205 \\sim C233-C192 \\sim C235-C192 \\sim
C212-C192 \\sim C256-C188 ~
 C245-C188 \\sim C251-C188 \\sim C260-C167 \\sim C257-C167 \\sim C262-C167
\\sim C261-C229 \\sim C264-
 C229 \\sim C229-C207 \\sim C244-C243 \\sim C263-C244 \\sim C248-C244 \\sim
C241-C177 \\sim C246-C177 ~
 C214-C177 \\sim C268-C242 \\sim C267-C242 \\sim C266-C242 \\sim C217-C114
\\sim C197-C114 \\sim C201-
 C114 \\sim C71-C203 \\sim C71-C209 \\sim C71-C186 \\sim C221-C178 \\sim
C202-C178 \\sim C218-C178 ~
 C234-C184 \\sim C232-C184 \\sim C211-C184 \\sim C196-C101 \\sim C194-C101
\\sim C180-C101 \\sim C224-
 C110 \\sim C228-C110 \\sim C216-C110 \\sim C253-C189 \\sim C227-C189 \\sim
C199-C189 \\sim C240-C182 ~
 C247-C182 \\sim C254-C182 \\sim C200-C179 \\sim C231-C179 \\sim C258-C179
\\sim C238-C195 \\sim C215-
 C195 \\sim C252-C195 \\sim C236-C191 \\sim C225-C191 \\sim C220-C191 \\sim
C269-C206 \\sim C223-C206 ~
 C206-C204 \\sim C222-C213 \\sim C219-C213 \\sim C237-C213 \\sim C187-C181
\\sim C198-C181 \\sim C193-
 C181
 with sigma of 0.01
 C223-C204 \\sim C246-C241 \\sim C246-C214 \\sim C241-C214 \\sim C198-C193
\\sim C193-C187 \\sim C198-
 C187 \\sim C269-C223 \\sim C269-C204 \\sim C258-C231 \\sim C258-C200 \\sim
C231-C200 \\sim C194-C180 ~
 C196-C194 \\sim C196-C180 \\sim C232-C211 \\sim C234-C232 \\sim C234-C211
\\sim C260-C257 \\sim C264-
 C207 \\sim C264-C261 \\sim C261-C207 \\sim C262-C260 \\sim C262-C257 \\sim
C248-C243 \\sim C263-C248 ~
 C263-C243 \\sim C256-C245 \\sim C251-C245 \\sim C256-C251 \\sim C235-C233
\\sim C233-C212 \\sim C235-
 C212 \\sim C259-C255 \\sim C259-C190 \\sim C255-C190 \\sim C250-C239 \\sim
C239-C226 \\sim C250-C226 ~
 C236-C225 \\sim C236-C220 \\sim C225-C220 \\sim C238-C215 \\sim C252-C238
\\sim C252-C215 \\sim C247-
 C240 \\sim C254-C240 \\sim C254-C247 \\sim C203-C186 \\sim C209-C186 \\sim
C209-C203 \\sim C253-C227 ~
 C227-C199 \\sim C253-C199 \\sim C217-C201 \\sim C217-C197 \\sim C201-C197
\\sim C265-C249 \\sim C249-
 C230 \\sim C265-C230 \\sim C268-C266 \\sim C267-C266 \\sim C268-C267 \\sim
C237-C222 \\sim C222-C219 ~
 C237-C219 \\sim C218-C202 \\sim C221-C202 \\sim C221-C218 \\sim C224-C216
\\sim C228-C216 \\sim C228-
 C224
 with sigma of 0.01
 C233-C146 \\sim C212-C146 \\sim C235-C146 \\sim C259-C174 \\sim C255-C174
\\sim C190-C174 \\sim C226-
 C100 \\sim C239-C100 \\sim C250-C100 \\sim C220-C147 \\sim C236-C147 \\sim
C225-C147 \\sim C252-C105 ~
 C238-C105 \\sim C215-C105 \\sim C81-C231 \\sim C81-C200 \\sim C81-C258 \\sim
C208-C204 \\sim C269-C208
 \\sim C223-C208 \\sim C199-C170 \\sim C227-C170 \\sim C253-C170 \\sim C56-C193
\\sim C56-C187 \\sim C56-
 C198 \\sim C98-C216 \\sim C98-C224 \\sim C98-C228 \\sim C207-C168 \\sim
C261-C168 \\sim C264-C168 ~
 C262-C156 \\sim C257-C156 \\sim C260-C156 \\sim C263-C139 \\sim C243-C139
\\sim C248-C139 \\sim C246-
 C171 \\sim C214-C171 \\sim C241-C171 \\sim C180-C103 \\sim C194-C103 \\sim
C196-C103 \\sim C87-C201 ~
 C87-C217 \\sim C87-C197 \\sim C221-C163 \\sim C218-C163 \\sim C202-C163 \\sim
C63-C186 \\sim C63-C209
 \\sim C63-C203 \\sim C254-C130 \\sim C240-C130 \\sim C247-C130 \\sim C256-C125
\\sim C245-C125 \\sim C251-
 C125 \\sim C249-C160 \\sim C230-C160 \\sim C265-C160 \\sim C267-C166 \\sim
C268-C166 \\sim C266-C166 ~
 C219-C169 \\sim C237-C169 \\sim C222-C169 \\sim C95-C232 \\sim C95-C211 \\sim
C95-C234
 with sigma of 0.01
3. Restrained planarity
 C42, C75, C80, C88, C143, C174, C205
 with sigma of 0.1
 C53, C61, C125, C131, C148, C153, C188
 with sigma of 0.1
 C14, C86, C124, C134, C146, C150, C192
 with sigma of 0.1
 C9, C19, C21, C108, C109, C206, C208
 with sigma of 0.1
 C16, C32, C37, C74, C127, C170, C189
 with sigma of 0.1
 C34, C66, C78, C117, C122, C171, C177
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C124 \\sim C134 \\sim
C146 \\sim C150 \\sim C86 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19
\\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27
\\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C35 \\sim C36
\\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C75 \\sim C88
\\sim C174 \\sim C143 \\sim C80 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim
C47 \\sim C48 \\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim
C55 \\sim C56 \\sim C57 \\sim C58 \\sim C59 \\sim C60 \\sim C61 \\sim C62 \\sim
C63 \\sim C64 \\sim C65 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim
C72 \\sim C73 \\sim C74 \\sim C76 \\sim C77 \\sim C78 \\sim C34 \\sim C66 \\sim
C171 \\sim C122 \\sim C117 \\sim C79 \\sim C81 \\sim C82 \\sim C83 \\sim C84
\\sim C85 \\sim C87 \\sim C89 \\sim C90 \\sim C91 \\sim C92 \\sim C93 \\sim C94
\\sim C95 \\sim C96 \\sim C97 \\sim C98 \\sim C99 \\sim C100 \\sim C101 \\sim
C102 \\sim C103 \\sim C104 \\sim C105 \\sim C106 \\sim C107 \\sim C108 \\sim
C109 \\sim C110 \\sim C111 \\sim C112 \\sim C113 \\sim C114 \\sim C115 \\sim
C116 \\sim C118 \\sim C119 \\sim C120 \\sim C121 \\sim C123 \\sim C125 \\sim
C126 \\sim C127 \\sim C128 \\sim C129 \\sim C130 \\sim C131 \\sim C132 \\sim
C133 \\sim C135 \\sim C136 \\sim C137 \\sim C138 \\sim C139 \\sim C140 \\sim
C141 \\sim C142 \\sim C144 \\sim C145 \\sim C147 \\sim C148 \\sim C149 \\sim
C151 \\sim C152 \\sim C153 \\sim C154 \\sim C155 \\sim C156 \\sim C157 \\sim
C158 \\sim C159 \\sim C160 \\sim C161 \\sim C162 \\sim C163 \\sim C164 \\sim
C165 \\sim C166 \\sim C167 \\sim C168 \\sim C169 \\sim C170 \\sim C172 \\sim
C173 \\sim C175 \\sim C176 \\sim C177 \\sim C178 \\sim C179 \\sim C180 \\sim
C181 \\sim C182 \\sim C183 \\sim C184 \\sim C185 \\sim C186 \\sim C187 \\sim
C188 \\sim C189 \\sim C190 \\sim C191 \\sim C192 \\sim C193 \\sim C194 \\sim
C195 \\sim C196 \\sim C197 \\sim C198 \\sim C199 \\sim C200 \\sim C201 \\sim
C202 \\sim C203 \\sim C204 \\sim C205 \\sim C206 \\sim C207 \\sim C208 \\sim
C209 \\sim C210 \\sim C211 \\sim C212 \\sim C213 \\sim C214 \\sim C215 \\sim
C216 \\sim C217 \\sim C218 \\sim C219 \\sim C220 \\sim C221 \\sim C222 \\sim
C223 \\sim C224 \\sim C225 \\sim C226 \\sim C227 \\sim C228 \\sim C229 \\sim
C230 \\sim C231 \\sim C232 \\sim C233 \\sim C234 \\sim C235 \\sim C236 \\sim
C237 \\sim C238 \\sim C239 \\sim C240 \\sim C241 \\sim C242 \\sim C243 \\sim
C244 \\sim C245 \\sim C246 \\sim C247 \\sim C248 \\sim C249 \\sim C250 \\sim
C251 \\sim C252 \\sim C253 \\sim C254 \\sim C255 \\sim C256 \\sim C257 \\sim
C258 \\sim C259 \\sim C260 \\sim C261 \\sim C262 \\sim C263 \\sim C264 \\sim
C265 \\sim C266 \\sim C267 \\sim C268 \\sim C269 \\sim N1 \\sim N2 \\sim N3
\\sim O1 \\sim O2 \\sim O3 \\sim O4 \\sim O5 \\sim O6 \\sim O7 \\sim O8 \\sim
O9 \\sim O10 \\sim O11 \\sim O12 \\sim O13 \\sim O14 \\sim O15 \\sim O16 \\sim
O17 \\sim O18 \\sim O19 \\sim O20 \\sim O21 \\sim O22 \\sim O23 \\sim O24 \\sim
O25 \\sim O26 \\sim O27 \\sim O28 \\sim O29 \\sim O30 \\sim O31 \\sim O32 \\sim
O33 \\sim O34 \\sim O35 \\sim O36 \\sim O37 \\sim O38 \\sim O39 \\sim O40 \\sim
O41 \\sim O42 \\sim O43 \\sim O44 \\sim O45 \\sim O47 \\sim O48 \\sim O46 \\sim
O49: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.03
5.a Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), N3(H3A,H3B), C8(H8A,H8B), C27(H27A,H27B), C31(H31A,H31B),
 C35(H35A,H35B), C50(H50A,H50B), C55(H55A,H55B), C58(H58A,H58B), C68(H68A,H68B),
  C70(H70A,H70B), C76(H76A,H76B), C77(H77A,H77B), C82(H82A,H82B), C85(H85A,
 H85B), C89(H89A,H89B), C96(H96A,H96B), C104(H10A,H10B), C115(H11D,H11E),
 C116(H11F,H11G), C119(H11H,H11I), C121(H12A,H12B), C126(H12C,H12D), C132(H13A,
 H13B), C151(H15A,H15B), C175(H17A,H17B), C176(H17C,H17D), C183(H18D,H18E)
5.b Me refined with riding coordinates:
 C207(H20P,H20Q,H20R), C212(H21D,H21E,H21F), C235(H23P,H23Q,H23R), C237(H23V,
 H23W,H23X), C255(H25P,H25Q,H25R), C262(H26G,H26H,H26I), C266(H26S,H26T,H26U),
 C267(H26V,H26W,H26X), C269(H26Z,HL,HM)
5.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C13(H13), C134(H134), C150(H150), C17(H17), C23(H23), C25(H25),
 C36(H36), C41(H41), C88(H88), C143(H143), C47(H47), C54(H54), C57(H57),
 C60(H60), C64(H64), C65(H65), C67(H67), C72(H72), C74(H74), C66(H66),
 C122(H122), C79(H79), C92(H92), C93(H93), C99(H99), C102(H102), C106(H106),
 C108(H108), C109(H109), C111(H111), C112(H112), C118(H118), C127(H127),
 C131(H131), C135(H135), C138(H138), C140(H140), C142(H142), C145(H145),
 C148(H148), C149(H149), C152(H152), C155(H155), C157(H157), C161(H161),
 C164(H164), C172(H172), C173(H173)
5.d Fitted hexagon refined as free rotating group:
 C14(C124,C134,C146,C150,C86), C42(C75,C88,C174,C143,C80), C78(C34,C66,C171,
 C122,C117), C136(C137,C138,C139,C140,C141), C154(C155,C156,C157,C158,C159)
5.e Idealised Me refined with riding coordinates:
 C265(H26P,H26Q,H26R)
5.f Idealised Me refined as rotating group:
 C91(H91A,H91B,H91C), C113(H11A,H11B,H11C), C180(H18A,H18B,H18C), C186(H18F,
 H18G,H18H), C187(H18I,H18J,H18K), C190(H19A,H19B,H19C), C193(H19D,H19E,H19F),
 C194(H19G,H19H,H19I), C196(H19J,H19K,H19L), C197(H19M,H19N,H19O), C198(H19P,
 H19Q,H19R), C199(H19S,H19T,H19U), C200(H20A,H20B,H20C), C201(H20D,H20E,H20F),
 C202(H20G,H20H,H20I), C203(H20J,H20K,H20L), C204(H20M,H20N,H20O), C209(H20S,
 H20T,H20U), C211(H21A,H21B,H21C), C214(H21G,H21H,H21I), C215(H21J,H21K,H21L),
 C216(H21M,H21N,H21O), C217(H21P,H21Q,H21R), C218(H21S,H21T,H21U), C219(H21V,
 H21W,H21X), C220(H22A,H22B,H22C), C221(H22D,H22E,H22F), C222(H22G,H22H,H22I),
 C223(H22J,H22K,H22L), C224(H22M,H22N,H22O), C225(H22P,H22Q,H22R), C226(H22S,
 H22T,H22U), C227(H22V,H22W,H22X), C228(H22Y,H,HA), C230(H23A,H23B,H23C),
 C231(H23D,H23E,H23F), C232(H23G,H23H,H23I), C233(H23J,H23K,H23L), C234(H23M,
 H23N,H23O), C236(H23S,H23T,H23U), C238(H23Y,HB,HC), C239(H23Z,HD,HE),
 C240(H24A,H24B,H24C), C241(H24D,H24E,H24F), C243(H24G,H24H,H24I), C245(H24J,
 H24K,H24L), C246(H24M,H24N,H24O), C247(H24P,H24Q,H24R), C248(H24S,H24T,H24U),
 C249(H24V,H24W,H24X), C250(H25A,H25B,H25C), C251(H25D,H25E,H25F), C252(H25G,
 H25H,H25I), C253(H25J,H25K,H25L), C254(H25M,H25N,H25O), C256(H25S,H25T,H25U),
 C257(H25V,H25W,H25X), C258(H25Y,HF,HG), C259(H25Z,HH,HI), C260(H26A,H26B,H26C),
  C261(H26D,H26E,H26F), C263(H26J,H26K,H26L), C264(H26M,H26N,H26O), C268(H26Y,
 HJ,HK)
;
_atom_sites_solution_hydrogens   geom
_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
Bi1 Bi 0.73746(5) 0.76677(4) 0.20938(3) 0.0416(2) Uani 1 1 d . . . . .
Bi2 Bi 0.59331(5) 0.64423(4) 0.13548(3) 0.0430(2) Uani 1 1 d . . . . .
Bi3 Bi 0.75981(5) 0.77010(4) 0.30729(3) 0.0425(2) Uani 1 1 d . . . . .
Bi4 Bi 0.56521(5) 0.71584(4) 0.22626(3) 0.0422(2) Uani 1 1 d . . . . .
Bi5 Bi 0.61935(5) 0.56792(4) 0.22198(3) 0.0436(2) Uani 1 1 d . . . . .
Bi6 Bi 0.62000(5) 0.82888(5) 0.15291(3) 0.0496(3) Uani 1 1 d . . . . .
Bi7 Bi 0.56751(6) 0.47006(5) 0.11625(3) 0.0557(3) Uani 1 1 d . . . . .
Bi8 Bi 0.61901(5) 0.73430(5) 0.35330(3) 0.0470(3) Uani 1 1 d . . . . .
Bi9 Bi 0.68653(5) 0.61585(5) 0.34431(3) 0.0518(3) Uani 1 1 d . . . . .
Bi10 Bi 0.56715(6) 0.64058(5) 0.01652(3) 0.0566(3) Uani 1 1 d . . . . .
Bi11 Bi 0.80008(5) 0.64056(5) 0.28248(3) 0.0524(3) Uani 1 1 d . . . . .
Bi12 Bi 0.75144(5) 0.62036(5) 0.16709(3) 0.0544(3) Uani 1 1 d . . . . .
Bi13 Bi 0.48948(5) 0.54726(5) 0.27151(3) 0.0514(3) Uani 1 1 d . . . . .
Bi14 Bi 0.69338(5) 0.59638(5) 0.06511(3) 0.0581(3) Uani 1 1 d . . . . .
Bi15 Bi 0.88179(5) 0.72914(5) 0.37755(3) 0.0572(3) Uani 1 1 d . . . . .
Bi16 Bi 0.44009(5) 0.54300(5) 0.16210(3) 0.0542(3) Uani 1 1 d . . . . .
Bi17 Bi 0.62208(6) 0.46338(5) 0.28997(3) 0.0622(3) Uani 1 1 d . . . . .
Bi18 Bi 0.46278(6) 0.40644(5) 0.20616(3) 0.0671(3) Uani 1 1 d D . . . .
Bi19 Bi 0.84580(6) 0.74530(6) 0.11554(3) 0.0701(4) Uani 1 1 d . . . . .
Bi20 Bi 0.71960(7) 0.47382(6) 0.21446(3) 0.0729(4) Uani 1 1 d D . . . .
Mo1 Mo 0.43550(12) 0.50837(11) 0.04427(6) 0.0640(7) Uani 1 1 d . . . . .
O1 O 0.5413(9) 0.6332(8) 0.1774(5) 0.065(2) Uani 1 1 d . U . . .
O2 O 0.6505(9) 0.6681(9) 0.3909(5) 0.072(2) Uani 1 1 d . U . . .
O3 O 0.7713(9) 0.7158(8) 0.2595(5) 0.064(2) Uani 1 1 d . U . . .
O4 O 0.7876(9) 0.6951(9) 0.3339(5) 0.065(3) Uani 1 1 d . U . . .
O5 O 0.6362(10) 0.7478(9) 0.1627(5) 0.071(2) Uani 1 1 d . U . . .
O6 O 0.6671(9) 0.6959(8) 0.3223(5) 0.062(2) Uani 1 1 d . U . . .
O7 O 0.5232(10) 0.6366(9) 0.3268(5) 0.073(2) Uani 1 1 d . U . . .
O8 O 0.5771(10) 0.5382(9) 0.2986(5) 0.074(3) Uani 1 1 d . U . . .
O9 O 0.6704(10) 0.5566(9) 0.1198(5) 0.073(3) Uani 1 1 d . U . . .
O10 O 0.6714(9) 0.7527(8) 0.2452(5) 0.063(2) Uani 1 1 d . U . . .
O11 O 0.7170(10) 0.5669(9) 0.2148(5) 0.071(2) Uani 1 1 d . U . . .
O12 O 0.4896(11) 0.3972(10) 0.1439(6) 0.094(2) Uani 1 1 d . U . . .
O13 O 0.7078(10) 0.5776(9) 0.2912(5) 0.072(2) Uani 1 1 d . U . . .
O14 O 0.5657(10) 0.6980(10) 0.0671(5) 0.079(2) Uani 1 1 d . U . . .
O15 O 0.8653(10) 0.8174(9) 0.3623(5) 0.075(2) Uani 1 1 d . U . . .
O16 O 0.5765(9) 0.7551(9) 0.2925(5) 0.069(2) Uani 1 1 d . U . . .
O17 O 0.4976(10) 0.5117(9) 0.2159(5) 0.072(3) Uani 1 1 d . U . . .
O18 O 0.6329(11) 0.4316(10) 0.1474(6) 0.089(2) Uani 1 1 d . U . . .
O19 O 0.7942(10) 0.6688(9) 0.4028(5) 0.074(2) Uani 1 1 d . U . . .
O20 O 0.5740(10) 0.5357(9) 0.1604(5) 0.071(3) Uani 1 1 d . U . . .
O21 O 0.6061(10) 0.8392(9) 0.2093(5) 0.076(2) Uani 1 1 d . U . . .
O22 O 0.7247(10) 0.8218(9) 0.3550(5) 0.072(2) Uani 1 1 d . U . . .
O23 O 0.8352(10) 0.7854(10) 0.1721(6) 0.081(2) Uani 1 1 d . U . . .
O24 O 0.6875(9) 0.6658(9) 0.1794(5) 0.065(2) Uani 1 1 d . U . . .
O25 O 0.3798(11) 0.4204(10) 0.1679(6) 0.096(2) Uani 1 1 d . U . . .
O26 O 0.4210(11) 0.4281(10) 0.2530(6) 0.094(2) Uani 1 1 d . U . . .
O27 O 0.6929(10) 0.6774(10) 0.0297(6) 0.087(3) Uani 1 1 d . U . . .
O28 O 0.7357(10) 0.8723(10) 0.1877(5) 0.077(2) Uani 1 1 d . U . . .
O29 O 0.8197(10) 0.8733(10) 0.2743(5) 0.077(3) Uani 1 1 d . U . . .
O30 O 0.5966(10) 0.5893(9) 0.0560(5) 0.077(3) Uani 1 1 d . U . . .
O31 O 0.5087(10) 0.7556(9) 0.1390(5) 0.079(2) Uani 1 1 d . U . . .
O32 O 0.9170(10) 0.7450(9) 0.3243(5) 0.077(2) Uani 1 1 d . U . . .
O33 O 0.8238(11) 0.6607(11) 0.0708(6) 0.095(2) Uani 1 1 d . U . . .
O34 O 0.5977(10) 0.4689(9) 0.2308(5) 0.074(3) Uani 1 1 d . U . . .
O35 O 0.8751(11) 0.6868(10) 0.1520(6) 0.092(2) Uani 1 1 d . U . . .
O36 O 0.5207(11) 0.3754(10) 0.2691(6) 0.091(2) Uani 1 1 d . U . . .
O37 O 0.4721(10) 0.5407(9) 0.0934(5) 0.078(3) Uani 1 1 d . U . . .
O38 O 0.4561(10) 0.4444(10) 0.0359(5) 0.084(4) Uani 1 1 d . U . . .
O39 O 0.7864(11) 0.5267(10) 0.1792(6) 0.090(2) Uani 1 1 d . U . . .
O40 O 0.8078(11) 0.5326(10) 0.2618(6) 0.085(2) Uani 1 1 d . U . . .
O41 O 0.4624(10) 0.5715(9) 0.0158(5) 0.078(3) Uani 1 1 d . U . . .
O42 O 0.8642(10) 0.6297(10) 0.3544(6) 0.080(2) Uani 1 1 d . U . . .
O43 O 0.6733(11) 0.4105(10) 0.2693(6) 0.089(2) Uani 1 1 d . U . . .
O44 O 0.4264(10) 0.5879(9) 0.2108(5) 0.078(3) Uani 1 1 d . U . . .
O45 O 0.3480(12) 0.4772(12) 0.0321(7) 0.117(7) Uani 1 1 d . U . . .
O47 O 0.5658(9) 0.6378(8) 0.2580(5) 0.060(2) Uani 1 1 d . U . . .
O48 O 0.7474(10) 0.6759(9) 0.1111(5) 0.077(2) Uani 1 1 d . U . . .
N1 N 0.8898(13) 0.9826(13) 0.2975(7) 0.081(3) Uani 1 1 d . U . . .
N2 N 0.4026(13) 0.6163(12) 0.1256(7) 0.087(3) Uani 1 1 d . U . . .
H2A H 0.433180 0.658024 0.137186 0.105 Uiso 1 1 calc R . . . .
H2B H 0.407500 0.611273 0.101732 0.105 Uiso 1 1 calc R . . . .
N3 N 0.3014(13) 0.5005(13) 0.1352(7) 0.099(3) Uani 1 1 d . U . . .
H3A H 0.280667 0.457765 0.123930 0.119 Uiso 1 1 calc R . . . .
H3B H 0.284810 0.503243 0.155363 0.119 Uiso 1 1 calc R . . . .
C1 C 0.8964(18) 0.8380(17) 0.1918(9) 0.085(3) Uani 1 1 d . U . . .
C2 C 0.9142(16) 0.8820(15) 0.3772(9) 0.077(3) Uani 1 1 d . U . . .
C3 C 0.5489(16) 0.7937(15) 0.3001(8) 0.075(3) Uani 1 1 d . U . . .
C4 C 0.9084(17) 0.9027(16) 0.1856(9) 0.084(3) Uani 1 1 d . U . . .
C5 C 0.5824(17) 0.7607(16) 0.0676(9) 0.081(3) Uani 1 1 d . U . . .
C6 C 0.6349(16) 0.6564(15) 0.4254(9) 0.076(3) Uani 1 1 d . U . . .
C7 C 0.5847(16) 0.8614(15) 0.3110(8) 0.075(3) Uani 1 1 d . U . . .
C8 C 0.5658(17) 0.2784(16) 0.2649(9) 0.095(3) Uani 1 1 d . U . . .
H8A H 0.563737 0.307455 0.245975 0.114 Uiso 1 1 calc R . . . .
H8B H 0.551546 0.234776 0.250473 0.114 Uiso 1 1 calc R . . . .
C9 C 0.4314(15) 0.7642(13) 0.0838(9) 0.086(3) Uani 1 1 d . U . . .
C10 C 0.5049(18) 0.3286(17) 0.2911(10) 0.095(3) Uani 1 1 d . U . . .
C11 C 0.5531(17) 0.8501(16) 0.0622(9) 0.085(3) Uani 1 1 d . U . . .
H11 H 0.519723 0.865769 0.058122 0.102 Uiso 1 1 calc R . . . .
C12 C 0.8027(16) 0.6927(15) 0.4678(9) 0.075(3) Uani 1 1 d . U . . .
C13 C 0.8663(16) 0.9265(16) 0.2749(9) 0.083(3) Uani 1 1 d . U . . .
H13 H 0.889223 0.927698 0.255951 0.100 Uiso 1 1 calc R . . . .
C14 C 0.4491(12) 0.3287(7) 0.1257(6) 0.101(3) Uani 1 1 d . U . . .
C124 C 0.3853(12) 0.3068(10) 0.0989(7) 0.102(3) Uani 1 1 d G U . . .
C134 C 0.3499(9) 0.2424(11) 0.0799(5) 0.107(3) Uani 1 1 d G U . . .
H134 H 0.306310 0.227390 0.061626 0.128 Uiso 1 1 calc R . . . .
C146 C 0.3784(11) 0.1999(7) 0.0878(5) 0.106(3) Uani 1 1 d DG U . . .
C150 C 0.4422(11) 0.2218(10) 0.1146(6) 0.105(3) Uani 1 1 d G U . . .
H150 H 0.461672 0.192773 0.119957 0.125 Uiso 1 1 calc R . . . .
C86 C 0.4776(9) 0.2862(11) 0.1335(5) 0.100(3) Uani 1 1 d G U . . .
C15 C 0.9884(17) 0.7792(16) 0.3320(9) 0.082(3) Uani 1 1 d . U . . .
C16 C 0.7810(14) 0.9380(16) 0.1927(7) 0.081(3) Uani 1 1 d . U . . .
C17 C 0.9577(16) 0.9759(15) 0.4248(9) 0.083(3) Uani 1 1 d . U . . .
H17 H 0.954144 0.998624 0.446020 0.099 Uiso 1 1 calc R . . . .
C18 C 0.9061(16) 0.9125(15) 0.4096(9) 0.078(3) Uani 1 1 d . U . . .
C19 C 0.4575(14) 0.7720(12) 0.1242(9) 0.084(3) Uani 1 1 d . U . . .
C20 C 0.3628(19) 0.3914(17) 0.2655(10) 0.097(3) Uani 1 1 d . U . . .
C21 C 0.4357(15) 0.8018(13) 0.1491(9) 0.083(3) Uani 1 1 d . U . . .
C22 C 0.7410(16) 0.8798(16) 0.3718(9) 0.077(3) Uani 1 1 d . U . . .
C23 C 0.8282(15) 0.6911(15) 0.5067(9) 0.080(3) Uani 1 1 d . U . . .
H23 H 0.822352 0.715593 0.526062 0.096 Uiso 1 1 calc R . . . .
C24 C 0.9196(17) 0.6251(16) 0.3790(9) 0.083(2) Uani 1 1 d . U . . .
C25 C 0.5536(16) 0.8990(16) 0.3180(8) 0.080(3) Uani 1 1 d . U . . .
H25 H 0.580268 0.945125 0.324237 0.096 Uiso 1 1 calc R . . . .
C26 C 0.8107(16) 0.6592(15) 0.4396(9) 0.077(3) Uani 1 1 d . U . . .
C27 C 0.9426(17) 0.7679(16) 0.2243(9) 0.088(3) Uani 1 1 d . U . . .
H27A H 0.893209 0.736914 0.218044 0.106 Uiso 1 1 calc R . . . .
H27B H 0.962437 0.773349 0.252362 0.106 Uiso 1 1 calc R . . . .
C28 C 0.5263(17) 0.8857(16) 0.2030(9) 0.080(3) Uani 1 1 d . U . . .
C29 C 0.4617(18) 0.3283(17) 0.3164(10) 0.096(3) Uani 1 1 d . U . . .
C30 C 0.6878(16) 0.6894(15) 0.4587(9) 0.075(3) Uani 1 1 d . U . . .
C31 C 0.9765(16) 0.8799(15) 0.3300(9) 0.081(3) Uani 1 1 d . U . . .
H31A H 0.995892 0.913423 0.314312 0.097 Uiso 1 1 calc R . . . .
H31B H 0.930033 0.847918 0.314106 0.097 Uiso 1 1 calc R . . . .
C32 C 0.8337(15) 0.9616(16) 0.1749(8) 0.084(3) Uani 1 1 d . U . . .
C33 C 0.5916(17) 0.8933(16) 0.2129(9) 0.080(2) Uani 1 1 d . U . . .
C35 C 0.4358(16) 0.6936(14) 0.2918(8) 0.076(3) Uani 1 1 d . U . . .
H35A H 0.388845 0.684353 0.276805 0.092 Uiso 1 1 calc R . . . .
H35B H 0.453710 0.674068 0.275212 0.092 Uiso 1 1 calc R . . . .
C36 C 0.3463(17) 0.3442(17) 0.0932(9) 0.101(3) Uani 1 1 d . U . . .
H36 H 0.352345 0.375185 0.076218 0.121 Uiso 1 1 calc R . . . .
C37 C 0.7690(15) 0.9862(16) 0.2109(8) 0.081(3) Uani 1 1 d . U . . .
C38 C 0.5180(18) 0.2727(17) 0.2859(10) 0.095(3) Uani 1 1 d . U . . .
C39 C 0.3756(19) 0.3696(16) 0.3000(10) 0.096(3) Uani 1 1 d . U . . .
C40 C 1.0195(17) 0.8455(16) 0.3380(9) 0.080(3) Uani 1 1 d . U . . .
C41 C 0.5194(17) 0.9413(16) 0.2057(9) 0.085(3) Uani 1 1 d . U . . .
H41 H 0.474360 0.936717 0.202032 0.102 Uiso 1 1 calc R . . . .
C42 C 0.3128(8) 0.3705(8) 0.1504(6) 0.102(3) Uani 1 1 d . U . . .
C75 C 0.2959(10) 0.3299(11) 0.1161(6) 0.103(3) Uani 1 1 d G U . . .
C88 C 0.2332(11) 0.2740(9) 0.1037(5) 0.108(3) Uani 1 1 d G U . . .
H88 H 0.221630 0.246271 0.080225 0.129 Uiso 1 1 calc R . . . .
C174 C 0.1873(8) 0.2588(7) 0.1255(6) 0.110(4) Uani 1 1 d DG U . . .
C143 C 0.2042(10) 0.2995(10) 0.1598(6) 0.108(3) Uani 1 1 d G U . . .
H143 H 0.172787 0.289068 0.174668 0.129 Uiso 1 1 calc R . . . .
C80 C 0.2669(11) 0.3553(9) 0.1722(5) 0.102(3) Uani 1 1 d G U . . .
C43 C 0.8371(16) 0.6143(15) 0.4491(9) 0.078(3) Uani 1 1 d . U . . .
C44 C 0.8605(18) 0.5154(17) 0.2765(10) 0.091(2) Uani 1 1 d . U . . .
C45 C 0.4792(16) 0.7655(15) 0.2997(8) 0.075(3) Uani 1 1 d . U . . .
C46 C 0.4307(16) 0.6603(15) 0.3251(9) 0.078(3) Uani 1 1 d . U . . .
C47 C 0.6740(16) 0.6828(15) 0.4954(9) 0.081(3) Uani 1 1 d . U . . .
H47 H 0.709199 0.707170 0.518446 0.097 Uiso 1 1 calc R . . . .
C48 C 0.4670(16) 0.6042(15) 0.3733(9) 0.080(3) Uani 1 1 d . U . . .
C49 C 1.0272(17) 0.7423(16) 0.3383(9) 0.083(3) Uani 1 1 d . U . . .
C50 C 0.9905(16) 0.6694(15) 0.3328(9) 0.084(3) Uani 1 1 d . U . . .
H50A H 0.944774 0.654013 0.313994 0.100 Uiso 1 1 calc R . . . .
H50B H 1.016343 0.651733 0.321433 0.100 Uiso 1 1 calc R . . . .
C51 C 0.7948(16) 0.9094(15) 0.4078(9) 0.077(3) Uani 1 1 d . U . . .
C52 C 0.9083(17) 0.5950(15) 0.4104(9) 0.081(3) Uani 1 1 d . U . . .
C53 C 0.5957(16) 0.3167(18) 0.1401(8) 0.098(3) Uani 1 1 d . U . . .
C54 C 0.6665(18) 0.8739(16) 0.0739(9) 0.086(3) Uani 1 1 d . U . . .
H54 H 0.712894 0.905497 0.078350 0.103 Uiso 1 1 calc R . . . .
C55 C 0.7214(15) 0.9667(15) 0.2382(9) 0.080(2) Uani 1 1 d . U . . .
H55A H 0.720606 0.926557 0.247207 0.096 Uiso 1 1 calc R . . . .
H55B H 0.744084 1.001661 0.261119 0.096 Uiso 1 1 calc R . . . .
C56 C 0.6180(15) 0.8927(9) 0.0685(8) 0.086(3) Uani 1 1 d D U . . .
C57 C 0.6373(17) 1.0104(16) 0.2237(9) 0.084(3) Uani 1 1 d . U . . .
H57 H 0.675331 1.052757 0.230511 0.101 Uiso 1 1 calc R . . . .
C58 C 0.6621(15) 0.8985(15) 0.3158(8) 0.078(2) Uani 1 1 d . U . . .
H58A H 0.674206 0.871537 0.300071 0.093 Uiso 1 1 calc R . . . .
H58B H 0.671048 0.939183 0.305039 0.093 Uiso 1 1 calc R . . . .
C59 C 0.4723(16) 0.6333(15) 0.3421(9) 0.078(3) Uani 1 1 d . U . . .
C60 C 1.0445(18) 0.7498(17) 0.2235(10) 0.100(3) Uani 1 1 d . U . . .
H60 H 1.067942 0.772055 0.249230 0.120 Uiso 1 1 calc R . . . .
C61 C 0.6411(16) 0.3761(17) 0.1319(8) 0.096(3) Uani 1 1 d . U . . .
C62 C 0.7098(16) 0.9168(15) 0.3562(9) 0.077(3) Uani 1 1 d . U . . .
C63 C 0.6077(13) 0.6398(13) 0.4965(5) 0.083(4) Uani 1 1 d D U . . .
C64 C 0.4174(16) 0.6025(15) 0.3906(9) 0.085(3) Uani 1 1 d . U . . .
H64 H 0.412235 0.580588 0.411985 0.101 Uiso 1 1 calc R . . . .
C65 C 0.4508(16) 0.8048(15) 0.3079(8) 0.080(3) Uani 1 1 d . U . . .
H65 H 0.404073 0.784608 0.307862 0.096 Uiso 1 1 calc R . . . .
C67 C 0.8628(16) 0.6131(16) 0.4898(9) 0.082(3) Uani 1 1 d . U . . .
H67 H 0.880012 0.582862 0.496664 0.099 Uiso 1 1 calc R . . . .
C68 C 0.4459(17) 0.3793(16) 0.3226(9) 0.097(3) Uani 1 1 d . U . . .
H68A H 0.480757 0.418955 0.316603 0.116 Uiso 1 1 calc R . . . .
H68B H 0.450429 0.387861 0.350298 0.116 Uiso 1 1 calc R . . . .
C69 C 0.8555(18) 0.4793(16) 0.3087(10) 0.090(3) Uani 1 1 d . U . . .
C70 C 0.2818(18) 0.4010(16) 0.2095(9) 0.100(3) Uani 1 1 d . U . . .
H70A H 0.320252 0.443810 0.209983 0.120 Uiso 1 1 calc R . . . .
H70B H 0.240984 0.408068 0.207716 0.120 Uiso 1 1 calc R . . . .
C71 C 0.5967(9) 0.6327(9) 0.5384(5) 0.093(5) Uani 1 1 d D U . . .
C72 C 1.0965(17) 0.7787(16) 0.3489(9) 0.086(3) Uani 1 1 d . U . . .
H72 H 1.122925 0.755764 0.349169 0.103 Uiso 1 1 calc R . . . .
C73 C 0.5696(16) 0.6135(16) 0.4267(9) 0.080(3) Uani 1 1 d . U . . .
C74 C 0.8054(15) 1.0524(16) 0.2114(8) 0.086(3) Uani 1 1 d . U . . .
H74 H 0.795448 1.082905 0.223777 0.104 Uiso 1 1 calc R . . . .
C76 C 0.4575(16) 0.7361(15) 0.0577(9) 0.083(3) Uani 1 1 d . U . . .
H76A H 0.429077 0.727828 0.030775 0.099 Uiso 1 1 calc R . . . .
H76B H 0.454426 0.693899 0.064421 0.099 Uiso 1 1 calc R . . . .
C77 C 0.8020(17) 0.6884(17) -0.0025(9) 0.100(3) Uani 1 1 d . U . . .
H77A H 0.759968 0.648486 -0.003175 0.120 Uiso 1 1 calc R . . . .
H77B H 0.801857 0.693521 -0.029415 0.120 Uiso 1 1 calc R . . . .
C78 C 0.7494(9) 0.7384(7) 0.0356(6) 0.092(3) Uani 1 1 d . U . . .
C34 C 0.8001(11) 0.7487(8) 0.0177(6) 0.097(3) Uani 1 1 d G U . . .
C66 C 0.8509(9) 0.8117(10) 0.0200(6) 0.100(3) Uani 1 1 d G U . . .
H66 H 0.885539 0.818683 0.007696 0.119 Uiso 1 1 calc R . . . .
C171 C 0.8509(8) 0.8644(7) 0.0402(5) 0.097(3) Uani 1 1 d DG U . . .
C122 C 0.8002(10) 0.8541(8) 0.0581(5) 0.094(3) Uani 1 1 d G U . . .
H122 H 0.800177 0.890149 0.071939 0.113 Uiso 1 1 calc DR . . . .
C117 C 0.7494(9) 0.7911(10) 0.0558(6) 0.088(3) Uani 1 1 d G U . . .
C79 C 1.0936(16) 0.8790(16) 0.3522(9) 0.086(3) Uani 1 1 d . U . . .
H79 H 1.116726 0.925365 0.356980 0.103 Uiso 1 1 calc R . . . .
C81 C 0.5731(14) 1.0048(11) 0.2135(8) 0.085(3) Uani 1 1 d D U . . .
C82 C 0.8052(17) 0.4686(15) 0.3278(9) 0.089(2) Uani 1 1 d . U . . .
H82A H 0.780349 0.493724 0.318047 0.107 Uiso 1 1 calc R . . . .
H82B H 0.828297 0.485577 0.355544 0.107 Uiso 1 1 calc R . . . .
C83 C 0.7538(18) 0.3974(17) 0.3227(10) 0.095(3) Uani 1 1 d . U . . .
C84 C 0.9811(17) 0.6420(16) 0.3681(9) 0.084(3) Uani 1 1 d . U . . .
C85 C 0.8386(15) 0.5693(15) 0.4188(9) 0.080(3) Uani 1 1 d . U . . .
H85A H 0.802690 0.562400 0.394820 0.096 Uiso 1 1 calc R . . . .
H85B H 0.827412 0.526383 0.427180 0.096 Uiso 1 1 calc R . . . .
C87 C 0.8628(13) 0.6524(13) 0.5172(5) 0.081(3) Uani 1 1 d D U . . .
C89 C 0.5104(15) 0.5714(15) 0.3902(8) 0.081(3) Uani 1 1 d . U . . .
H89A H 0.529886 0.561568 0.370550 0.097 Uiso 1 1 calc R . . . .
H89B H 0.480557 0.529450 0.396743 0.097 Uiso 1 1 calc R . . . .
C90 C 0.6498(17) 0.9551(16) 0.2244(9) 0.080(3) Uani 1 1 d . U . . .
C91 C 0.8584(16) 0.9882(15) 0.3278(9) 0.085(5) Uani 1 1 d . U . . .
H91A H 0.815229 0.948466 0.324131 0.128 Uiso 1 1 calc GR . . . .
H91B H 0.849222 1.026052 0.326349 0.128 Uiso 1 1 calc GR . . . .
H91C H 0.889816 0.993793 0.353058 0.128 Uiso 1 1 calc GR . . . .
C92 C 1.0331(17) 0.6365(16) 0.3952(9) 0.087(3) Uani 1 1 d . U . . .
H92 H 1.076151 0.650455 0.390233 0.105 Uiso 1 1 calc R . . . .
C93 C 1.0153(17) 0.8880(16) 0.2341(9) 0.090(3) Uani 1 1 d . U . . .
H93 H 1.051594 0.883359 0.251186 0.108 Uiso 1 1 calc R . . . .
C94 C 0.9108(18) 0.5297(17) 0.2604(10) 0.092(3) Uani 1 1 d . U . . .
C95 C 1.1316(9) 0.8446(13) 0.3591(7) 0.088(3) Uani 1 1 d D U . . .
C96 C 0.9220(17) 0.5698(16) 0.2302(9) 0.094(3) Uani 1 1 d . U . . .
H96A H 0.971901 0.598709 0.235968 0.113 Uiso 1 1 calc R . . . .
H96B H 0.899583 0.598228 0.231348 0.113 Uiso 1 1 calc R . . . .
C97 C 0.9415(19) 0.6989(17) 0.1694(10) 0.095(3) Uani 1 1 d . U . . .
C98 C 1.0235(10) 0.9489(11) 0.2259(7) 0.089(3) Uani 1 1 d D U . . .
C99 C 0.9729(17) 0.9579(17) 0.2021(9) 0.088(3) Uani 1 1 d . U . . .
H99 H 0.980528 1.000111 0.196686 0.106 Uiso 1 1 calc R . . . .
C100 C 0.2572(13) 0.3181(13) 0.2935(8) 0.103(3) Uani 1 1 d D U . . .
C101 C 1.0720(9) 1.0762(9) 0.4345(5) 0.091(5) Uani 1 1 d D U . . .
C102 C 0.2437(19) 0.3411(16) 0.2605(9) 0.102(3) Uani 1 1 d . U . . .
H102 H 0.197526 0.330498 0.247466 0.123 Uiso 1 1 calc R . . . .
C103 C 1.0107(11) 1.0064(9) 0.4121(7) 0.084(3) Uani 1 1 d D U . . .
C104 C 0.4681(16) 0.8213(15) 0.1913(9) 0.083(3) Uani 1 1 d . U . . .
H10A H 0.433122 0.819949 0.203784 0.100 Uiso 1 1 calc R . . . .
H10B H 0.483225 0.788866 0.200815 0.100 Uiso 1 1 calc R . . . .
C105 C 0.4870(13) 0.8728(12) 0.3164(7) 0.081(3) Uani 1 1 d D U . . .
C106 C 0.3838(16) 0.6644(15) 0.3454(9) 0.084(3) Uani 1 1 d . U . . .
H106 H 0.359194 0.688402 0.337382 0.101 Uiso 1 1 calc R . . . .
C107 C 0.9764(18) 0.7357(17) 0.2042(10) 0.094(3) Uani 1 1 d . U . . .
C108 C 0.3816(16) 0.7853(14) 0.0696(10) 0.089(3) Uani 1 1 d . U . . .
H108 H 0.364089 0.780482 0.042545 0.106 Uiso 1 1 calc R . . . .
C109 C 0.3861(16) 0.8206(14) 0.1330(9) 0.088(3) Uani 1 1 d . U . . .
H109 H 0.370772 0.839892 0.149857 0.105 Uiso 1 1 calc R . . . .
C110 C 1.1000(9) 1.0064(9) 0.2448(5) 0.095(5) Uani 1 1 d D U . . .
C111 C 0.7685(19) 0.3571(17) 0.3472(10) 0.101(3) Uani 1 1 d . U . . .
H111 H 0.811202 0.373396 0.366635 0.121 Uiso 1 1 calc R . . . .
C112 C 0.3170(18) 0.3324(16) 0.3134(10) 0.100(3) Uani 1 1 d . U . . .
H112 H 0.323865 0.318564 0.337553 0.120 Uiso 1 1 calc R . . . .
C113 C 0.9414(18) 1.0434(17) 0.2896(10) 0.115(9) Uani 1 1 d . U . . .
H11A H 0.985061 1.058867 0.309685 0.172 Uiso 1 1 calc GR . . . .
H11B H 0.925453 1.076827 0.289273 0.172 Uiso 1 1 calc GR . . . .
H11C H 0.947697 1.034670 0.264542 0.172 Uiso 1 1 calc GR . . . .
C114 C 0.8970(9) 0.6505(9) 0.5610(5) 0.088(4) Uani 1 1 d D U . . .
C115 C 0.8458(15) 0.8828(15) 0.4232(9) 0.079(3) Uani 1 1 d . U . . .
H11D H 0.860022 0.891522 0.451616 0.095 Uiso 1 1 calc R . . . .
H11E H 0.823130 0.834853 0.414665 0.095 Uiso 1 1 calc R . . . .
C116 C 0.7616(15) 0.7313(15) 0.4591(8) 0.075(3) Uani 1 1 d . U . . .
H11F H 0.782588 0.770944 0.478998 0.090 Uiso 1 1 calc R . . . .
H11G H 0.762749 0.745305 0.433876 0.090 Uiso 1 1 calc R . . . .
C118 C 1.0154(17) 0.9741(16) 0.3840(9) 0.084(3) Uani 1 1 d . U . . .
H118 H 1.055839 0.995821 0.376259 0.100 Uiso 1 1 calc R . . . .
C119 C 0.7047(16) 0.7848(16) 0.0814(9) 0.085(3) Uani 1 1 d . U . . .
H11H H 0.682771 0.738100 0.083869 0.102 Uiso 1 1 calc R . . . .
H11I H 0.735786 0.809083 0.107126 0.102 Uiso 1 1 calc R . . . .
C120 C 0.5308(17) 0.7826(16) 0.0612(9) 0.083(3) Uani 1 1 d . U . . .
C121 C 0.7229(16) 0.9749(15) 0.3761(8) 0.081(3) Uani 1 1 d . U . . .
H12A H 0.678154 0.972836 0.376008 0.098 Uiso 1 1 calc R . . . .
H12B H 0.743774 1.009459 0.361367 0.098 Uiso 1 1 calc R . . . .
C123 C 0.9482(18) 0.8304(17) 0.2154(9) 0.088(3) Uani 1 1 d . U . . .
C125 C 0.6424(13) 0.2682(12) 0.1006(6) 0.101(4) Uani 1 1 d D U . . .
C126 C 0.8539(16) 0.9128(15) 0.1589(9) 0.084(3) Uani 1 1 d . U . . .
H12C H 0.812389 0.870060 0.149897 0.101 Uiso 1 1 calc R . . . .
H12D H 0.869228 0.927315 0.136130 0.101 Uiso 1 1 calc R . . . .
C127 C 0.8693(16) 1.0286(16) 0.1745(8) 0.087(3) Uani 1 1 d . U . . .
H127 H 0.902841 1.043500 0.161014 0.104 Uiso 1 1 calc R . . . .
C128 C 0.6388(19) 0.3047(17) 0.2895(10) 0.095(3) Uani 1 1 d . U . . .
C129 C 0.9696(16) 0.9120(16) 0.3634(9) 0.080(2) Uani 1 1 d . U . . .
C130 C 0.7662(14) 0.9965(10) 0.4155(7) 0.084(3) Uani 1 1 d D U . . .
C131 C 0.6018(16) 0.2610(18) 0.1213(8) 0.101(3) Uani 1 1 d . U . . .
H131 H 0.574063 0.218063 0.124858 0.121 Uiso 1 1 calc R . . . .
C132 C 0.5463(17) 0.3046(17) 0.1602(9) 0.098(3) Uani 1 1 d . U . . .
H13A H 0.560431 0.344186 0.178834 0.117 Uiso 1 1 calc R . . . .
H13B H 0.543899 0.268797 0.174871 0.117 Uiso 1 1 calc R . . . .
C133 C 0.2978(19) 0.3813(17) 0.2446(10) 0.100(3) Uani 1 1 d . U . . .
C135 C 0.5584(16) 0.6071(15) 0.4624(8) 0.082(3) Uani 1 1 d . U . . .
H135 H 0.513676 0.578076 0.463318 0.098 Uiso 1 1 calc R . . . .
C136 C 0.8700(10) 0.6635(12) 0.0531(7) 0.101(3) Uani 1 1 d . U . . .
C137 C 0.9272(12) 0.6554(11) 0.0706(5) 0.102(3) Uani 1 1 d G U . . .
C138 C 0.9761(10) 0.6636(11) 0.0516(6) 0.108(3) Uani 1 1 d G U . . .
H138 H 1.015161 0.658038 0.063542 0.129 Uiso 1 1 calc R . . . .
C139 C 0.9679(10) 0.6801(11) 0.0150(6) 0.109(3) Uani 1 1 d DG U . . .
C140 C 0.9107(12) 0.6883(11) -0.0025(5) 0.107(3) Uani 1 1 d G U . . .
H140 H 0.905098 0.699555 -0.027464 0.129 Uiso 1 1 calc R . . . .
C141 C 0.8618(9) 0.6800(11) 0.0165(7) 0.101(3) Uani 1 1 d G U . . .
C142 C 0.8032(16) 0.9668(15) 0.4277(9) 0.083(3) Uani 1 1 d . U . . .
H142 H 0.838131 0.985653 0.451487 0.100 Uiso 1 1 calc R . . . .
C144 C 0.6885(19) 0.3706(17) 0.2953(10) 0.094(3) Uani 1 1 d . U . . .
C145 C 0.9658(16) 0.5926(15) 0.4355(9) 0.086(3) Uani 1 1 d . U . . .
H145 H 0.960829 0.576027 0.458604 0.103 Uiso 1 1 calc R . . . .
C147 C 0.3756(12) 0.6315(14) 0.3778(7) 0.086(3) Uani 1 1 d D U . . .
C148 C 0.6919(16) 0.3339(17) 0.0923(8) 0.100(3) Uani 1 1 d . U . . .
H148 H 0.722252 0.338091 0.077299 0.119 Uiso 1 1 calc R . . . .
C149 C 0.4416(18) 0.2791(16) 0.3354(10) 0.099(3) Uani 1 1 d . U . . .
H149 H 0.418622 0.281278 0.353774 0.119 Uiso 1 1 calc R . . . .
C151 C 0.7372(16) 0.4516(16) 0.1042(9) 0.093(3) Uani 1 1 d . U . . .
H15A H 0.722554 0.485451 0.108688 0.112 Uiso 1 1 calc R . . . .
H15B H 0.737132 0.447313 0.076936 0.112 Uiso 1 1 calc R . . . .
C152 C 0.6494(18) 0.2620(17) 0.3132(10) 0.102(3) Uani 1 1 d . U . . .
H152 H 0.615832 0.218133 0.310952 0.122 Uiso 1 1 calc R . . . .
C153 C 0.6867(17) 0.3892(17) 0.1103(9) 0.095(3) Uani 1 1 d . U . . .
C154 C 0.8965(12) 0.5336(10) 0.1900(5) 0.095(3) Uani 1 1 d . U . . .
C155 C 0.9427(8) 0.5179(10) 0.1781(6) 0.101(3) Uani 1 1 d G U . . .
H155 H 0.987824 0.532486 0.194605 0.121 Uiso 1 1 calc R . . . .
C156 C 0.9228(10) 0.4807(10) 0.1421(6) 0.102(3) Uani 1 1 d DG U . . .
C157 C 0.8568(11) 0.4593(10) 0.1179(5) 0.101(3) Uani 1 1 d G U . . .
H157 H 0.843237 0.433873 0.093324 0.121 Uiso 1 1 calc R . . . .
C158 C 0.8106(8) 0.4750(11) 0.1298(6) 0.096(3) Uani 1 1 d G U . . .
C159 C 0.8305(10) 0.5122(11) 0.1658(7) 0.095(3) Uani 1 1 d G U . . .
C160 C 0.4520(15) 0.2237(11) 0.3303(8) 0.101(3) Uani 1 1 d D U . . .
C161 C 0.4962(18) 0.2273(17) 0.3071(9) 0.100(3) Uani 1 1 d . U . . .
H161 H 0.510883 0.194312 0.306870 0.120 Uiso 1 1 calc R . . . .
C162 C 0.6497(17) 0.8050(16) 0.0731(9) 0.083(3) Uani 1 1 d . U . . .
C163 C 1.0263(12) 0.6122(14) 0.4286(7) 0.091(4) Uani 1 1 d D U . . .
C164 C 1.0397(18) 0.6852(17) 0.1621(10) 0.103(3) Uani 1 1 d . U . . .
H164 H 1.061744 0.669365 0.148042 0.123 Uiso 1 1 calc R . . . .
C165 C 0.9668(19) 0.6690(18) 0.1468(10) 0.100(3) Uani 1 1 d . U . . .
C166 C 0.7183(15) 0.2916(13) 0.3423(8) 0.104(4) Uani 1 1 d D U . . .
C167 C 0.9694(9) 0.4552(9) 0.1259(5) 0.111(5) Uani 1 1 d D U . . .
C168 C 1.0749(11) 0.7250(15) 0.1981(8) 0.104(3) Uani 1 1 d D U . . .
C169 C 0.9532(13) 0.4676(14) 0.3009(8) 0.096(3) Uani 1 1 d D U . . .
C170 C 0.8567(12) 1.0732(9) 0.1934(7) 0.087(3) Uani 1 1 d D U . . .
C172 C 0.9643(18) 0.5098(16) 0.2737(9) 0.096(3) Uani 1 1 d . U . . .
H172 H 1.003702 0.524213 0.264699 0.115 Uiso 1 1 calc R . . . .
C173 C 0.9094(18) 0.4605(16) 0.3195(10) 0.097(3) Uani 1 1 d . U . . .
H173 H 0.912928 0.441298 0.341999 0.117 Uiso 1 1 calc R . . . .
C175 C 0.3364(17) 0.6114(16) 0.1205(10) 0.095(3) Uani 1 1 d . U . . .
H17A H 0.327016 0.636849 0.100724 0.114 Uiso 1 1 calc R . . . .
H17B H 0.332838 0.628566 0.144911 0.114 Uiso 1 1 calc R . . . .
C176 C 0.2848(18) 0.5385(16) 0.1077(10) 0.107(5) Uani 1 1 d . U . . .
H17C H 0.237883 0.532798 0.105336 0.129 Uiso 1 1 calc R . . . .
H17D H 0.285828 0.522876 0.082137 0.129 Uiso 1 1 calc R . . . .
C177 C 0.9073(9) 0.9384(8) 0.0428(5) 0.106(5) Uani 1 1 d D U . . .
C178 C 1.0854(9) 0.6073(9) 0.4612(5) 0.099(5) Uani 1 1 d D U . . .
C179 C 0.5590(9) 1.0673(9) 0.2104(5) 0.095(5) Uani 1 1 d D U . . .
C180 C 1.0958(14) 1.1170(12) 0.4076(7) 0.128(9) Uani 1 1 d D U . . .
H18A H 1.090172 1.089940 0.384222 0.193 Uiso 1 1 calc GR . . . .
H18B H 1.144344 1.147826 0.418925 0.193 Uiso 1 1 calc GR . . . .
H18C H 1.069118 1.141170 0.401279 0.193 Uiso 1 1 calc GR . . . .
C181 C 0.6351(9) 0.9684(9) 0.0714(5) 0.095(5) Uani 1 1 d D U . . .
C182 C 0.7809(9) 1.0642(9) 0.4392(5) 0.093(5) Uani 1 1 d D U . . .
C183 C 0.9336(18) 0.6302(17) 0.1075(9) 0.102(3) Uani 1 1 d . U . . .
H18D H 0.886128 0.599944 0.107060 0.122 Uiso 1 1 calc R . . . .
H18E H 0.956771 0.602714 0.105608 0.122 Uiso 1 1 calc R . . . .
C184 C 1.2133(9) 0.8876(9) 0.3752(5) 0.092(5) Uani 1 1 d D U . . .
C185 C 0.1952(10) 0.2792(9) 0.3112(5) 0.108(5) Uani 1 1 d D U . . .
C186 C 0.6253(14) 0.6960(10) 0.5609(7) 0.129(9) Uani 1 1 d D U . . .
H18F H 0.670299 0.723498 0.557425 0.193 Uiso 1 1 calc GR . . . .
H18G H 0.630590 0.692166 0.588070 0.193 Uiso 1 1 calc GR . . . .
H18H H 0.594797 0.715883 0.552579 0.193 Uiso 1 1 calc GR . . . .
C187 C 0.6259(15) 0.9897(12) 0.1061(6) 0.122(8) Uani 1 1 d D U . . .
H18I H 0.578037 0.964174 0.105874 0.182 Uiso 1 1 calc GR . . . .
H18J H 0.637305 1.036064 0.108075 0.182 Uiso 1 1 calc GR . . . .
H18K H 0.656042 0.983340 0.128123 0.182 Uiso 1 1 calc GR . . . .
C188 C 0.6434(10) 0.2047(9) 0.0810(5) 0.108(5) Uani 1 1 d D U . . .
C189 C 0.9002(9) 1.1499(9) 0.1941(5) 0.098(5) Uani 1 1 d D U . . .
C190 C 0.0777(12) 0.1772(14) 0.1341(8) 0.151(9) Uani 1 1 d D U . . .
H19A H 0.065708 0.213326 0.134878 0.227 Uiso 1 1 calc GR . . . .
H19B H 0.100396 0.175100 0.160238 0.227 Uiso 1 1 calc GR . . . .
H19C H 0.035853 0.136025 0.123180 0.227 Uiso 1 1 calc GR . . . .
C191 C 0.3222(9) 0.6314(9) 0.4002(5) 0.097(5) Uani 1 1 d D U . . .
C192 C 0.3358(9) 0.1265(8) 0.0643(5) 0.115(5) Uani 1 1 d D U . . .
C193 C 0.7043(10) 1.0065(12) 0.0713(8) 0.116(8) Uani 1 1 d D U . . .
H19D H 0.735283 1.012076 0.096682 0.175 Uiso 1 1 calc GR . . . .
H19E H 0.710675 1.049382 0.065105 0.175 Uiso 1 1 calc GR . . . .
H19F H 0.714535 0.984160 0.051903 0.175 Uiso 1 1 calc GR . . . .
C194 C 1.0481(14) 1.1067(12) 0.4584(8) 0.127(9) Uani 1 1 d D U . . .
H19G H 1.004864 1.105097 0.443449 0.191 Uiso 1 1 calc GR . . . .
H19H H 1.082385 1.152363 0.468067 0.191 Uiso 1 1 calc GR . . . .
H19I H 1.040558 1.083665 0.480154 0.191 Uiso 1 1 calc GR . . . .
C195 C 0.4478(9) 0.9146(9) 0.3231(5) 0.092(4) Uani 1 1 d D U . . .
C196 C 1.1271(11) 1.0675(13) 0.4579(8) 0.134(9) Uani 1 1 d D U . . .
H19J H 1.111185 1.021190 0.459965 0.201 Uiso 1 1 calc GR . . . .
H19K H 1.143099 1.093431 0.483586 0.201 Uiso 1 1 calc GR . . . .
H19L H 1.164850 1.081793 0.446207 0.201 Uiso 1 1 calc GR . . . .
C197 C 0.9636(10) 0.6555(14) 0.5651(8) 0.119(8) Uani 1 1 d D U . . .
H19M H 0.961805 0.627249 0.543507 0.178 Uiso 1 1 calc GR . . . .
H19N H 0.978746 0.641909 0.589277 0.178 Uiso 1 1 calc GR . . . .
H19O H 0.995854 0.700914 0.565463 0.178 Uiso 1 1 calc GR . . . .
C198 C 0.5903(13) 0.9766(13) 0.0393(7) 0.121(8) Uani 1 1 d D U . . .
H19P H 0.560381 0.934404 0.022317 0.182 Uiso 1 1 calc GR . . . .
H19Q H 0.617563 1.007635 0.025163 0.182 Uiso 1 1 calc GR . . . .
H19R H 0.562319 0.993378 0.048472 0.182 Uiso 1 1 calc GR . . . .
C199 C 0.9627(11) 1.1625(13) 0.1858(9) 0.128(9) Uani 1 1 d D U . . .
H19S H 0.988961 1.146901 0.204625 0.192 Uiso 1 1 calc GR . . . .
H19T H 0.989723 1.209560 0.187019 0.192 Uiso 1 1 calc GR . . . .
H19U H 0.952579 1.139606 0.159901 0.192 Uiso 1 1 calc GR . . . .
C200 C 0.6220(11) 1.1248(10) 0.2158(9) 0.130(9) Uani 1 1 d D U . . .
H20A H 0.655771 1.126508 0.239106 0.195 Uiso 1 1 calc GR . . . .
H20B H 0.614455 1.163399 0.218465 0.195 Uiso 1 1 calc GR . . . .
H20C H 0.639248 1.124038 0.193561 0.195 Uiso 1 1 calc GR . . . .
C201 C 0.9026(15) 0.7035(12) 0.5858(7) 0.126(9) Uani 1 1 d D U . . .
H20D H 0.935847 0.744805 0.581011 0.189 Uiso 1 1 calc GR . . . .
H20E H 0.918080 0.699027 0.612621 0.189 Uiso 1 1 calc GR . . . .
H20F H 0.857766 0.703033 0.580814 0.189 Uiso 1 1 calc GR . . . .
C202 C 1.1473(10) 0.6317(15) 0.4502(8) 0.129(9) Uani 1 1 d D U . . .
H20G H 1.136630 0.616202 0.422773 0.193 Uiso 1 1 calc GR . . . .
H20H H 1.178101 0.616121 0.465170 0.193 Uiso 1 1 calc GR . . . .
H20I H 1.169567 0.679582 0.455258 0.193 Uiso 1 1 calc GR . . . .
C203 C 0.6298(14) 0.5970(13) 0.5570(7) 0.123(9) Uani 1 1 d D U . . .
H20J H 0.597483 0.550271 0.551055 0.184 Uiso 1 1 calc GR . . . .
H20K H 0.645136 0.611790 0.584817 0.184 Uiso 1 1 calc GR . . . .
H20L H 0.669420 0.604276 0.547764 0.184 Uiso 1 1 calc GR . . . .
C204 C 0.2542(12) 0.7990(13) 0.0419(7) 0.136(9) Uani 1 1 d D U . . .
H20M H 0.270084 0.796443 0.019359 0.204 Uiso 1 1 calc GR . . . .
H20N H 0.217827 0.812527 0.035468 0.204 Uiso 1 1 calc GR . . . .
H20O H 0.236179 0.755995 0.049762 0.204 Uiso 1 1 calc GR . . . .
C205 C 0.1228(9) 0.1877(8) 0.1109(5) 0.119(5) Uani 1 1 d D U . . .
C206 C 0.3099(9) 0.8453(9) 0.0726(5) 0.101(5) Uani 1 1 d D U . . .
C207 C 1.1806(14) 0.7186(16) 0.1950(8) 0.137(9) Uani 1 1 d D U . . .
H20P H 1.182945 0.744579 0.174288 0.206 Uiso 1 1 calc R . . . .
H20Q H 1.226928 0.726183 0.208906 0.206 Uiso 1 1 calc R . . . .
H20R H 1.152279 0.672137 0.183988 0.206 Uiso 1 1 calc R . . . .
C208 C 0.3567(12) 0.8129(12) 0.0931(8) 0.092(3) Uani 1 1 d D U . . .
C209 C 0.5252(9) 0.5991(14) 0.5349(7) 0.118(8) Uani 1 1 d D U . . .
H20S H 0.501424 0.620483 0.519315 0.178 Uiso 1 1 calc GR . . . .
H20T H 0.518428 0.600006 0.560537 0.178 Uiso 1 1 calc GR . . . .
H20U H 0.506558 0.553638 0.522534 0.178 Uiso 1 1 calc GR . . . .
C210 C 0.4305(10) 0.1642(9) 0.3540(5) 0.111(5) Uani 1 1 d D U . . .
C211 C 1.2383(13) 0.9274(13) 0.3482(7) 0.123(8) Uani 1 1 d D U . . .
H21A H 1.215575 0.901732 0.322159 0.185 Uiso 1 1 calc GR . . . .
H21B H 1.287938 0.942990 0.353998 0.185 Uiso 1 1 calc GR . . . .
H21C H 1.228637 0.964906 0.349711 0.185 Uiso 1 1 calc GR . . . .
C212 C 0.3331(16) 0.1269(12) 0.0248(5) 0.148(9) Uani 1 1 d D U . . .
H21D H 0.311103 0.153460 0.014248 0.221 Uiso 1 1 calc R . . . .
H21E H 0.379846 0.145447 0.022358 0.221 Uiso 1 1 calc R . . . .
H21F H 0.306691 0.082096 0.010519 0.221 Uiso 1 1 calc R . . . .
C213 C 1.0112(10) 0.4433(9) 0.3122(5) 0.106(5) Uani 1 1 d D U . . .
C214 C 0.8841(14) 0.9826(9) 0.0550(9) 0.136(9) Uani 1 1 d D U . . .
H21G H 0.845503 0.979900 0.034415 0.204 Uiso 1 1 calc GR . . . .
H21H H 0.921646 1.027199 0.060942 0.204 Uiso 1 1 calc GR . . . .
H21I H 0.869389 0.970939 0.078007 0.204 Uiso 1 1 calc DGR . . . .
C215 C 0.4077(13) 0.8868(13) 0.3485(7) 0.121(8) Uani 1 1 d D U . . .
H21J H 0.430480 0.867453 0.366651 0.181 Uiso 1 1 calc GR . . . .
H21K H 0.362185 0.852979 0.333598 0.181 Uiso 1 1 calc GR . . . .
H21L H 0.403093 0.921083 0.362723 0.181 Uiso 1 1 calc GR . . . .
C216 C 1.1075(15) 1.0640(10) 0.2292(8) 0.136(9) Uani 1 1 d D U . . .
H21M H 1.083465 1.052090 0.201619 0.203 Uiso 1 1 calc GR . . . .
H21N H 1.156291 1.092973 0.233135 0.203 Uiso 1 1 calc GR . . . .
H21O H 1.087884 1.086426 0.242147 0.203 Uiso 1 1 calc GR . . . .
C217 C 0.8553(13) 0.5903(11) 0.5712(7) 0.126(9) Uani 1 1 d D U . . .
H21P H 0.812406 0.589912 0.572788 0.189 Uiso 1 1 calc GR . . . .
H21Q H 0.879844 0.585716 0.596147 0.189 Uiso 1 1 calc GR . . . .
H21R H 0.844984 0.553941 0.551587 0.189 Uiso 1 1 calc GR . . . .
C218 C 1.0649(14) 0.5409(10) 0.4657(8) 0.129(9) Uani 1 1 d D U . . .
H21S H 1.015448 0.515073 0.453683 0.193 Uiso 1 1 calc GR . . . .
H21T H 1.075750 0.538235 0.493155 0.193 Uiso 1 1 calc GR . . . .
H21U H 1.089545 0.523573 0.453417 0.193 Uiso 1 1 calc GR . . . .
C219 C 0.9907(15) 0.3926(12) 0.3344(8) 0.132(9) Uani 1 1 d D U . . .
H21V H 0.981769 0.408258 0.356948 0.197 Uiso 1 1 calc GR . . . .
H21W H 1.027380 0.379871 0.342721 0.197 Uiso 1 1 calc GR . . . .
H21X H 0.948909 0.354776 0.318681 0.197 Uiso 1 1 calc GR . . . .
C220 C 0.2803(13) 0.5664(10) 0.4044(8) 0.125(8) Uani 1 1 d D U . . .
H22A H 0.255700 0.538920 0.378951 0.187 Uiso 1 1 calc GR . . . .
H22B H 0.247169 0.566369 0.417559 0.187 Uiso 1 1 calc GR . . . .
H22C H 0.309188 0.549027 0.419559 0.187 Uiso 1 1 calc GR . . . .
C221 C 1.0972(15) 0.6449(14) 0.4968(6) 0.128(9) Uani 1 1 d D U . . .
H22D H 1.062262 0.619714 0.509172 0.191 Uiso 1 1 calc GR . . . .
H22E H 1.094496 0.685421 0.492038 0.191 Uiso 1 1 calc GR . . . .
H22F H 1.142765 0.655560 0.513610 0.191 Uiso 1 1 calc GR . . . .
C222 C 1.0745(11) 0.4965(12) 0.3339(8) 0.138(9) Uani 1 1 d D U . . .
H22G H 1.069791 0.511471 0.358184 0.207 Uiso 1 1 calc GR . . . .
H22H H 1.087050 0.532387 0.319183 0.207 Uiso 1 1 calc GR . . . .
H22I H 1.110371 0.482225 0.339233 0.207 Uiso 1 1 calc GR . . . .
C223 C 0.2841(14) 0.8662(15) 0.0999(7) 0.127(8) Uani 1 1 d D U . . .
H22J H 0.255347 0.885646 0.087274 0.190 Uiso 1 1 calc GR . . . .
H22K H 0.322596 0.898751 0.120774 0.190 Uiso 1 1 calc GR . . . .
H22L H 0.256792 0.828608 0.110435 0.190 Uiso 1 1 calc GR . . . .
C224 C 1.1481(11) 0.9868(14) 0.2368(9) 0.132(9) Uani 1 1 d D U . . .
H22M H 1.170923 0.976241 0.260107 0.198 Uiso 1 1 calc GR . . . .
H22N H 1.182422 1.022494 0.228270 0.198 Uiso 1 1 calc GR . . . .
H22O H 1.124093 0.948196 0.216484 0.198 Uiso 1 1 calc GR . . . .
C225 C 0.2798(13) 0.6570(14) 0.3790(8) 0.130(8) Uani 1 1 d D U . . .
H22P H 0.261876 0.674219 0.396360 0.195 Uiso 1 1 calc GR . . . .
H22Q H 0.241468 0.622114 0.359100 0.195 Uiso 1 1 calc GR . . . .
H22R H 0.306858 0.692110 0.366788 0.195 Uiso 1 1 calc GR . . . .
C226 C 0.1330(11) 0.2440(14) 0.2811(7) 0.151(9) Uani 1 1 d D U . . .
H22S H 0.098855 0.210900 0.291064 0.226 Uiso 1 1 calc GR . . . .
H22T H 0.141569 0.222669 0.260440 0.226 Uiso 1 1 calc GR . . . .
H22U H 0.115853 0.274323 0.271004 0.226 Uiso 1 1 calc GR . . . .
C227 C 0.9157(15) 1.1854(12) 0.2312(6) 0.139(9) Uani 1 1 d D U . . .
H22V H 0.887999 1.208780 0.229752 0.208 Uiso 1 1 calc GR . . . .
H22W H 0.964476 1.216856 0.239898 0.208 Uiso 1 1 calc GR . . . .
H22X H 0.905209 1.154945 0.249376 0.208 Uiso 1 1 calc GR . . . .
C228 C 1.1129(14) 1.0198(14) 0.2854(5) 0.136(9) Uani 1 1 d D U . . .
H22Y H 1.078642 1.031385 0.290994 0.204 Uiso 1 1 calc GR . . . .
H H 1.158829 1.056192 0.296714 0.204 Uiso 1 1 calc GR . . . .
HA H 1.110100 0.980903 0.296375 0.204 Uiso 1 1 calc GR . . . .
C229 C 1.1509(10) 0.7373(10) 0.2208(6) 0.114(5) Uani 1 1 d D U . . .
C230 C 0.4044(16) 0.1041(10) 0.3288(8) 0.146(9) Uani 1 1 d D U . . .
H23A H 0.382131 0.067647 0.341664 0.218 Uiso 1 1 calc GR . . . .
H23B H 0.442200 0.100473 0.321881 0.218 Uiso 1 1 calc GR . . . .
H23C H 0.370911 0.102717 0.305485 0.218 Uiso 1 1 calc GR . . . .
C231 C 0.5142(14) 1.0591(14) 0.1733(6) 0.127(8) Uani 1 1 d D U . . .
H23D H 0.492982 1.013439 0.160742 0.191 Uiso 1 1 calc GR . . . .
H23E H 0.540318 1.087456 0.157696 0.191 Uiso 1 1 calc GR . . . .
H23F H 0.478318 1.070758 0.176070 0.191 Uiso 1 1 calc GR . . . .
C232 C 1.2304(14) 0.9284(13) 0.4107(6) 0.134(9) Uani 1 1 d D U . . .
H23G H 1.200995 0.950133 0.408048 0.201 Uiso 1 1 calc GR . . . .
H23H H 1.278520 0.961311 0.417417 0.201 Uiso 1 1 calc GR . . . .
H23I H 1.223294 0.901683 0.430958 0.201 Uiso 1 1 calc GR . . . .
C233 C 0.3678(15) 0.0880(10) 0.0796(9) 0.149(9) Uani 1 1 d D U . . .
H23J H 0.407310 0.096942 0.069918 0.224 Uiso 1 1 calc GR . . . .
H23K H 0.334865 0.041570 0.071666 0.224 Uiso 1 1 calc GR . . . .
H23L H 0.383224 0.098875 0.107717 0.224 Uiso 1 1 calc GR . . . .
C234 C 1.2448(13) 0.8455(12) 0.3813(9) 0.136(9) Uani 1 1 d D U . . .
H23M H 1.235593 0.824797 0.403630 0.204 Uiso 1 1 calc GR . . . .
H23N H 1.294434 0.870990 0.385965 0.204 Uiso 1 1 calc GR . . . .
H23O H 1.226007 0.811692 0.358475 0.204 Uiso 1 1 calc GR . . . .
C235 C 0.2675(10) 0.0989(12) 0.0676(9) 0.155(9) Uani 1 1 d D U . . .
H23P H 0.269108 0.098505 0.094706 0.232 Uiso 1 1 calc R . . . .
H23Q H 0.245142 0.125064 0.056909 0.232 Uiso 1 1 calc R . . . .
H23R H 0.241570 0.054032 0.053299 0.232 Uiso 1 1 calc R . . . .
C236 C 0.3589(14) 0.6710(14) 0.4373(6) 0.139(9) Uani 1 1 d D U . . .
H23S H 0.384280 0.650940 0.452927 0.209 Uiso 1 1 calc GR . . . .
H23T H 0.326573 0.674733 0.449822 0.209 Uiso 1 1 calc GR . . . .
H23U H 0.391211 0.714553 0.434519 0.209 Uiso 1 1 calc GR . . . .
C237 C 1.0194(15) 0.4188(15) 0.2780(7) 0.140(9) Uani 1 1 d D U . . .
H23V H 0.975801 0.382228 0.262996 0.209 Uiso 1 1 calc R . . . .
H23W H 1.033515 0.453615 0.262632 0.209 Uiso 1 1 calc R . . . .
H23X H 1.054583 0.403879 0.284845 0.209 Uiso 1 1 calc R . . . .
C238 C 0.4965(13) 0.9803(9) 0.3395(8) 0.129(8) Uani 1 1 d D U . . .
H23Y H 0.529555 0.980999 0.362832 0.193 Uiso 1 1 calc GR . . . .
HB H 0.472682 1.004431 0.346153 0.193 Uiso 1 1 calc GR . . . .
HC H 0.520667 1.000918 0.321001 0.193 Uiso 1 1 calc GR . . . .
C239 C 0.1882(16) 0.3244(13) 0.3358(8) 0.154(9) Uani 1 1 d D U . . .
H23Z H 0.160556 0.300910 0.352316 0.231 Uiso 1 1 calc GR . . . .
HD H 0.165459 0.346573 0.320146 0.231 Uiso 1 1 calc GR . . . .
HE H 0.233648 0.356741 0.351796 0.231 Uiso 1 1 calc GR . . . .
C240 C 0.8341(12) 1.1169(10) 0.4294(8) 0.123(8) Uani 1 1 d D U . . .
H24A H 0.877896 1.116384 0.440318 0.185 Uiso 1 1 calc GR . . . .
H24B H 0.836887 1.158437 0.439669 0.185 Uiso 1 1 calc GR . . . .
H24C H 0.823950 1.112264 0.401313 0.185 Uiso 1 1 calc GR . . . .
C241 C 0.9702(9) 0.9501(12) 0.0698(8) 0.146(9) Uani 1 1 d D U . . .
H24D H 0.960965 0.918690 0.087556 0.219 Uiso 1 1 calc GR . . . .
H24E H 0.992218 0.994599 0.084335 0.219 Uiso 1 1 calc GR . . . .
H24F H 1.000582 0.945064 0.056121 0.219 Uiso 1 1 calc GR . . . .
C242 C 0.7330(10) 0.2437(9) 0.3697(6) 0.115(5) Uani 1 1 d D U . . .
C243 C 1.0618(13) 0.6577(15) 0.0060(9) 0.143(9) Uani 1 1 d D U . . .
H24G H 1.078390 0.668880 0.034089 0.214 Uiso 1 1 calc GR . . . .
H24H H 1.100920 0.671128 -0.004537 0.214 Uiso 1 1 calc GR . . . .
H24I H 1.032884 0.610412 -0.001659 0.214 Uiso 1 1 calc GR . . . .
C244 C 1.0226(9) 0.6907(9) -0.0085(5) 0.120(5) Uani 1 1 d D U . . .
C245 C 0.7124(11) 0.2146(14) 0.0891(9) 0.139(9) Uani 1 1 d D U . . .
H24J H 0.729253 0.212166 0.116126 0.208 Uiso 1 1 calc GR . . . .
H24K H 0.741229 0.257770 0.083987 0.208 Uiso 1 1 calc GR . . . .
H24L H 0.714158 0.180814 0.072643 0.208 Uiso 1 1 calc GR . . . .
C246 C 0.9176(15) 0.9483(12) 0.0060(6) 0.152(9) Uani 1 1 d D U . . .
H24M H 0.933948 0.918310 -0.002327 0.228 Uiso 1 1 calc GR . . . .
H24N H 0.951686 0.993458 0.007634 0.228 Uiso 1 1 calc GR . . . .
H24O H 0.874127 0.939837 -0.012554 0.228 Uiso 1 1 calc GR . . . .
C247 C 0.8018(15) 1.0641(13) 0.4795(5) 0.126(8) Uani 1 1 d D U . . .
H24P H 0.773463 1.021184 0.485002 0.189 Uiso 1 1 calc GR . . . .
H24Q H 0.796160 1.097741 0.493591 0.189 Uiso 1 1 calc GR . . . .
H24R H 0.850049 1.073232 0.487419 0.189 Uiso 1 1 calc GR . . . .
C248 C 1.0671(13) 0.7587(10) -0.0043(9) 0.149(9) Uani 1 1 d D U . . .
H24S H 1.103284 0.764769 -0.016389 0.223 Uiso 1 1 calc GR . . . .
H24T H 1.087797 0.777504 0.023100 0.223 Uiso 1 1 calc GR . . . .
H24U H 1.040728 0.780526 -0.016688 0.223 Uiso 1 1 calc GR . . . .
C249 C 0.3792(14) 0.1635(15) 0.3706(9) 0.142(9) Uani 1 1 d D U . . .
H24V H 0.388978 0.208450 0.379347 0.213 Uiso 1 1 calc GR . . . .
H24W H 0.379146 0.140363 0.392613 0.213 Uiso 1 1 calc GR . . . .
H24X H 0.334198 0.141122 0.351414 0.213 Uiso 1 1 calc GR . . . .
C250 C 0.2096(15) 0.2345(13) 0.3331(8) 0.146(9) Uani 1 1 d D U . . .
H25A H 0.166447 0.197941 0.333636 0.219 Uiso 1 1 calc GR . . . .
H25B H 0.237137 0.256908 0.359387 0.219 Uiso 1 1 calc GR . . . .
H25C H 0.235128 0.217813 0.321193 0.219 Uiso 1 1 calc GR . . . .
C251 C 0.6137(16) 0.1938(13) 0.0404(5) 0.136(9) Uani 1 1 d D U . . .
H25D H 0.589393 0.220098 0.034334 0.205 Uiso 1 1 calc GR . . . .
H25E H 0.581428 0.147402 0.031426 0.205 Uiso 1 1 calc GR . . . .
H25F H 0.650023 0.206293 0.027664 0.205 Uiso 1 1 calc GR . . . .
C252 C 0.4038(13) 0.9132(14) 0.2873(6) 0.121(8) Uani 1 1 d D U . . .
H25G H 0.370321 0.926783 0.292058 0.182 Uiso 1 1 calc GR . . . .
H25H H 0.379683 0.868792 0.272532 0.182 Uiso 1 1 calc GR . . . .
H25I H 0.431169 0.943191 0.272759 0.182 Uiso 1 1 calc GR . . . .
C253 C 0.8614(14) 1.1713(12) 0.1661(8) 0.144(9) Uani 1 1 d D U . . .
H25J H 0.864256 1.159496 0.140612 0.215 Uiso 1 1 calc GR . . . .
H25K H 0.879849 1.218780 0.172298 0.215 Uiso 1 1 calc GR . . . .
H25L H 0.813345 1.150161 0.166310 0.215 Uiso 1 1 calc GR . . . .
C254 C 0.7202(12) 1.0724(13) 0.4300(8) 0.130(9) Uani 1 1 d D U . . .
H25M H 0.684725 1.037235 0.409256 0.195 Uiso 1 1 calc GR . . . .
H25N H 0.730276 1.114660 0.421753 0.195 Uiso 1 1 calc GR . . . .
H25O H 0.703866 1.070745 0.452808 0.195 Uiso 1 1 calc GR . . . .
C255 C 0.0868(13) 0.1818(13) 0.0719(6) 0.153(9) Uani 1 1 d D U . . .
H25P H 0.117770 0.188970 0.055863 0.230 Uiso 1 1 calc R . . . .
H25Q H 0.048021 0.137902 0.063124 0.230 Uiso 1 1 calc R . . . .
H25R H 0.069654 0.214391 0.069718 0.230 Uiso 1 1 calc R . . . .
C256 C 0.6048(16) 0.1490(11) 0.0960(9) 0.156(10) Uani 1 1 d D U . . .
H25S H 0.622306 0.157923 0.124132 0.234 Uiso 1 1 calc GR . . . .
H25T H 0.609224 0.111327 0.085925 0.234 Uiso 1 1 calc GR . . . .
H25U H 0.556433 0.139508 0.088313 0.234 Uiso 1 1 calc GR . . . .
C257 C 0.9722(15) 0.4729(15) 0.0891(6) 0.139(9) Uani 1 1 d D U . . .
H25V H 0.987302 0.446296 0.075806 0.209 Uiso 1 1 calc GR . . . .
H25W H 1.004604 0.519215 0.092303 0.209 Uiso 1 1 calc GR . . . .
H25X H 0.926504 0.465388 0.073981 0.209 Uiso 1 1 calc GR . . . .
C258 C 0.5281(14) 1.0739(14) 0.2391(7) 0.130(9) Uani 1 1 d D U . . .
H25Y H 0.484870 1.034307 0.235546 0.194 Uiso 1 1 calc GR . . . .
HF H 0.518953 1.111703 0.236892 0.194 Uiso 1 1 calc GR . . . .
HG H 0.559157 1.080208 0.264607 0.194 Uiso 1 1 calc GR . . . .
C259 C 0.1467(14) 0.1393(9) 0.1138(10) 0.159(10) Uani 1 1 d D U . . .
H25Z H 0.117011 0.103187 0.124433 0.239 Uiso 1 1 calc GR . . . .
HH H 0.193809 0.158819 0.130868 0.239 Uiso 1 1 calc GR . . . .
HI H 0.145751 0.122654 0.088296 0.239 Uiso 1 1 calc GR . . . .
C260 C 1.0370(9) 0.4843(15) 0.1517(8) 0.142(9) Uani 1 1 d D U . . .
H26A H 1.057797 0.531789 0.153043 0.214 Uiso 1 1 calc GR . . . .
H26B H 1.064774 0.467281 0.142364 0.214 Uiso 1 1 calc GR . . . .
H26C H 1.035121 0.473745 0.177298 0.214 Uiso 1 1 calc GR . . . .
C261 C 1.1476(15) 0.6995(14) 0.2509(7) 0.141(9) Uani 1 1 d D U . . .
H26D H 1.110991 0.697298 0.261663 0.211 Uiso 1 1 calc GR . . . .
H26E H 1.191536 0.719890 0.271072 0.211 Uiso 1 1 calc GR . . . .
H26F H 1.137898 0.655238 0.240536 0.211 Uiso 1 1 calc GR . . . .
C262 C 0.9402(14) 0.3860(9) 0.1227(9) 0.134(8) Uani 1 1 d D U . . .
H26G H 0.893653 0.366147 0.104941 0.201 Uiso 1 1 calc R . . . .
H26H H 0.968399 0.370407 0.112760 0.201 Uiso 1 1 calc R . . . .
H26I H 0.938392 0.373900 0.147993 0.201 Uiso 1 1 calc R . . . .
C263 C 0.9873(14) 0.6648(16) -0.0482(5) 0.154(9) Uani 1 1 d D U . . .
H26J H 1.018408 0.685464 -0.063699 0.231 Uiso 1 1 calc GR . . . .
H26K H 0.947724 0.673666 -0.055680 0.231 Uiso 1 1 calc GR . . . .
H26L H 0.971617 0.617528 -0.052621 0.231 Uiso 1 1 calc GR . . . .
C264 C 1.1923(14) 0.8048(10) 0.2368(9) 0.153(9) Uani 1 1 d D U . . .
H26M H 1.162933 0.824327 0.240852 0.230 Uiso 1 1 calc GR . . . .
H26N H 1.217646 0.827179 0.219077 0.230 Uiso 1 1 calc GR . . . .
H26O H 1.224795 0.809475 0.261450 0.230 Uiso 1 1 calc GR . . . .
C265 C 0.4892(13) 0.1725(15) 0.3837(8) 0.147(9) Uani 1 1 d D U . . .
H26P H 0.505959 0.142376 0.376223 0.221 Uiso 1 1 calc R . . . .
H26Q H 0.476582 0.163324 0.407575 0.221 Uiso 1 1 calc R . . . .
H26R H 0.525249 0.217589 0.387816 0.221 Uiso 1 1 calc R . . . .
C266 C 0.8051(10) 0.2669(15) 0.3850(9) 0.148(9) Uani 1 1 d D U . . .
H26S H 0.825598 0.310978 0.399855 0.222 Uiso 1 1 calc R . . . .
H26T H 0.813717 0.237620 0.401873 0.222 Uiso 1 1 calc R . . . .
H26U H 0.825447 0.267940 0.363971 0.222 Uiso 1 1 calc R . . . .
C267 C 0.7031(16) 0.1795(10) 0.3481(8) 0.157(9) Uani 1 1 d D U . . .
H26V H 0.653532 0.163557 0.337509 0.235 Uiso 1 1 calc R . . . .
H26W H 0.723481 0.180560 0.327019 0.235 Uiso 1 1 calc R . . . .
H26X H 0.711751 0.150239 0.364921 0.235 Uiso 1 1 calc R . . . .
C268 C 0.7035(16) 0.2415(16) 0.4005(7) 0.149(9) Uani 1 1 d D U . . .
H26Y H 0.705524 0.284096 0.407447 0.223 Uiso 1 1 calc GR . . . .
HJ H 0.729195 0.231205 0.422777 0.223 Uiso 1 1 calc GR . . . .
HK H 0.655596 0.207822 0.392397 0.223 Uiso 1 1 calc GR . . . .
C269 C 0.3503(14) 0.9005(12) 0.0578(8) 0.149(9) Uani 1 1 d D U . . .
H26Z H 0.388754 0.932552 0.078883 0.223 Uiso 1 1 calc R . . . .
HL H 0.368090 0.886476 0.038912 0.223 Uiso 1 1 calc R . . . .
HM H 0.321920 0.920494 0.045378 0.223 Uiso 1 1 calc R . . . .
O46 O 0.3738(11) 0.2830(6) 0.1994(7) 0.128(6) Uani 1 1 d D U . . .
O49 O 0.7692(12) 0.3841(10) 0.2132(7) 0.126(6) Uani 1 1 d 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
Bi1 Bi2 3.5978(13) . ?
Bi1 Bi3 3.4658(13) . ?
Bi1 O3 2.363(16) . ?
Bi1 O5 2.346(18) . ?
Bi1 O10 2.140(16) . ?
Bi1 O23 2.752(18) . ?
Bi1 O24 2.187(18) . ?
Bi1 O28 2.601(19) . ?
Bi2 Bi16 3.6315(13) . ?
Bi2 O1 2.100(16) . ?
Bi2 O5 2.222(18) . ?
Bi2 O20 2.592(18) . ?
Bi2 O24 2.167(18) . ?
Bi2 O37 2.74(2) . ?
Bi3 Bi9 3.6881(13) . ?
Bi3 Bi11 3.6093(14) . ?
Bi3 O3 2.224(17) . ?
Bi3 O4 2.261(16) . ?
Bi3 O6 2.267(17) . ?
Bi3 O10 2.509(17) . ?
Bi3 O15 2.475(19) . ?
Bi3 O22 2.520(18) . ?
Bi3 O29 2.679(19) . ?
Bi4 O1 2.325(17) . ?
Bi4 O10 2.083(18) . ?
Bi4 O16 2.448(17) . ?
Bi4 O21 2.732(19) . ?
Bi4 O47 2.183(16) . ?
Bi5 Bi13 3.6709(14) . ?
Bi5 Bi17 3.5375(13) . ?
Bi5 O11 2.289(18) . ?
Bi5 O13 2.742(18) . ?
Bi5 O17 2.427(18) . ?
Bi5 O20 2.167(18) . ?
Bi5 O34 2.172(18) . ?
Bi6 O5 2.082(17) . ?
Bi6 O21 2.167(18) . ?
Bi6 O28 2.34(2) . ?
Bi6 O31 2.25(2) . ?
Bi7 O9 2.284(19) . ?
Bi7 O12 2.32(2) . ?
Bi7 O18 2.16(2) . ?
Bi7 O20 2.088(18) . ?
Bi8 Bi9 3.6901(14) . ?
Bi8 O2 2.313(18) . ?
Bi8 O6 2.135(16) . ?
Bi8 O7 2.295(19) . ?
Bi8 O16 2.348(18) . ?
Bi8 O22 2.349(19) . ?
Bi9 Bi11 3.6844(14) . ?
Bi9 Bi17 3.4525(15) . ?
Bi9 O2 2.510(18) . ?
Bi9 O4 2.358(18) . ?
Bi9 O6 2.214(16) . ?
Bi9 O8 2.450(19) . ?
Bi9 O13 2.322(18) . ?
Bi9 O19 2.576(19) . ?
Bi10 Bi14 3.5393(16) . ?
Bi10 O14 2.231(19) . ?
Bi10 O27 2.50(2) . ?
Bi10 O30 2.065(18) . ?
Bi10 O38 2.46(2) 2_665 ?
Bi10 O41 2.201(19) . ?
Bi11 Bi15 3.5430(14) . ?
Bi11 O3 2.229(16) . ?
Bi11 O4 2.345(17) . ?
Bi11 O11 2.664(19) . ?
Bi11 O13 2.072(19) . ?
Bi11 O32 2.71(2) . ?
Bi11 O40 2.65(2) . ?
Bi11 O42 2.746(19) . ?
Bi12 Bi14 3.5532(15) . ?
Bi12 Bi19 3.6675(16) . ?
Bi12 O9 2.096(19) . ?
Bi12 O11 2.270(17) . ?
Bi12 O24 2.224(16) . ?
Bi12 O35 2.75(2) . ?
Bi12 O39 2.62(2) . ?
Bi12 O48 2.458(19) . ?
Bi13 Bi18 3.6664(15) . ?
Bi13 O7 2.528(18) . ?
Bi13 O8 2.088(19) . ?
Bi13 O17 2.225(18) . ?
Bi13 O26 2.46(2) . ?
Bi13 O44 2.757(19) . ?
Bi13 O47 2.226(16) . ?
Bi14 Bi19 3.6282(15) . ?
Bi14 O9 2.306(17) . ?
Bi14 O27 2.32(2) . ?
Bi14 O30 2.06(2) . ?
Bi14 O33 2.61(2) . ?
Bi14 O48 2.109(19) . ?
Bi15 O4 2.116(18) . ?
Bi15 O15 2.289(19) . ?
Bi15 O19 2.303(19) . ?
Bi15 O32 2.251(19) . ?
Bi15 O42 2.233(19) . ?
Bi15 C24 2.87(3) . ?
Bi16 O1 2.242(18) . ?
Bi16 O17 2.398(18) . ?
Bi16 O25 2.60(2) . ?
Bi16 O44 2.161(19) . ?
Bi16 N2 2.50(2) . ?
Bi16 N3 2.74(3) . ?
Bi17 O8 2.392(19) . ?
Bi17 O13 2.493(19) . ?
Bi17 O34 2.114(18) . ?
Bi17 O36 2.22(2) . ?
Bi17 O43 2.22(2) . ?
Bi18 O12 2.50(2) . ?
Bi18 O17 2.181(18) . ?
Bi18 O25 2.20(2) . ?
Bi18 O26 2.27(2) . ?
Bi18 O34 2.633(19) . ?
Bi18 O36 2.64(2) . ?
Bi18 O46 2.635(10) . ?
Bi19 O23 2.320(18) . ?
Bi19 O33 2.27(2) . ?
Bi19 O35 2.13(2) . ?
Bi19 O48 2.062(19) . ?
Bi20 O11 2.170(17) . ?
Bi20 O18 2.56(2) . ?
Bi20 O39 2.21(2) . ?
Bi20 O40 2.14(2) . ?
Bi20 O43 2.67(2) . ?
Bi20 O49 2.746(10) . ?
Mo1 O37 1.752(19) . ?
Mo1 O38 1.76(2) . ?
Mo1 O41 1.797(18) . ?
Mo1 O45 1.71(2) . ?
O2 C6 1.39(3) . ?
O7 C59 1.37(3) . ?
O12 C14 1.46(2) . ?
O14 C5 1.32(3) . ?
O15 C2 1.40(3) . ?
O16 C3 1.34(3) . ?
O18 C61 1.47(4) . ?
O19 C26 1.36(3) . ?
O21 C33 1.43(3) . ?
O22 C22 1.30(3) . ?
O23 C1 1.37(4) . ?
O25 C42 1.41(2) . ?
O26 C20 1.42(4) . ?
O27 C78 1.39(2) . ?
O28 C16 1.39(3) . ?
O29 C13 1.22(3) . ?
O31 C19 1.36(3) . ?
O32 C15 1.40(3) . ?
O33 C136 1.33(2) . ?
O35 C97 1.37(4) . ?
O36 C10 1.35(3) . ?
O38 Bi10 2.46(2) 2_665 ?
O39 C159 1.36(2) . ?
O40 C44 1.41(4) . ?
O42 C24 1.40(3) . ?
O43 C144 1.43(3) . ?
N1 C13 1.31(4) . ?
N1 C91 1.47(3) . ?
N1 C113 1.48(4) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 C175 1.41(4) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 C176 1.45(4) . ?
C1 C4 1.43(4) . ?
C1 C123 1.36(4) . ?
C2 C18 1.43(4) . ?
C2 C129 1.37(4) . ?
C3 C7 1.39(4) . ?
C3 C45 1.42(4) . ?
C4 C99 1.42(4) . ?
C4 C126 1.48(4) . ?
C5 C120 1.43(4) . ?
C5 C162 1.37(4) . ?
C6 C30 1.38(4) . ?
C6 C73 1.39(4) . ?
C7 C25 1.38(4) . ?
C7 C58 1.54(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C38 1.43(4) . ?
C8 C128 1.50(4) . ?
C9 C19 1.42(4) . ?
C9 C76 1.49(4) . ?
C9 C108 1.41(4) . ?
C10 C29 1.49(4) . ?
C10 C38 1.46(4) . ?
C11 H11 0.9500 . ?
C11 C56 1.32(4) . ?
C11 C120 1.41(4) . ?
C12 C23 1.40(4) . ?
C12 C26 1.35(4) . ?
C12 C116 1.53(4) . ?
C13 H13 0.9500 . ?
C14 C124 1.3900 . ?
C14 C86 1.3900 . ?
C124 C134 1.3900 . ?
C124 C36 1.47(4) . ?
C134 H134 0.9500 . ?
C134 C146 1.3900 . ?
C146 C150 1.3900 . ?
C146 C192 1.606(11) . ?
C150 H150 0.9500 . ?
C150 C86 1.3900 . ?
C86 C132 1.48(3) . ?
C15 C40 1.36(4) . ?
C15 C49 1.45(4) . ?
C16 C32 1.41(4) . ?
C16 C37 1.42(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.39(4) . ?
C17 C103 1.31(3) . ?
C18 C115 1.45(4) . ?
C19 C21 1.41(4) . ?
C20 C39 1.38(4) . ?
C20 C133 1.39(4) . ?
C21 C104 1.49(4) . ?
C21 C109 1.38(4) . ?
C22 C51 1.45(4) . ?
C22 C62 1.38(4) . ?
C23 H23 0.9500 . ?
C23 C87 1.43(4) . ?
C24 C52 1.38(4) . ?
C24 C84 1.43(4) . ?
C25 H25 0.9500 . ?
C25 C105 1.34(3) . ?
C26 C43 1.42(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C107 1.54(4) . ?
C27 C123 1.45(4) . ?
C28 C33 1.36(4) . ?
C28 C41 1.36(4) . ?
C28 C104 1.45(4) . ?
C29 C68 1.39(4) . ?
C29 C149 1.32(4) . ?
C30 C47 1.44(4) . ?
C30 C116 1.52(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C40 1.48(4) . ?
C31 C129 1.47(4) . ?
C32 C126 1.52(4) . ?
C32 C127 1.40(4) . ?
C33 C90 1.41(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C45 1.48(4) . ?
C35 C46 1.47(4) . ?
C36 H36 0.9500 . ?
C36 C75 1.50(4) . ?
C37 C55 1.57(4) . ?
C37 C74 1.38(4) . ?
C38 C161 1.32(4) . ?
C39 C68 1.51(4) . ?
C39 C112 1.45(4) . ?
C40 C79 1.45(4) . ?
C41 H41 0.9500 . ?
C41 C81 1.40(4) . ?
C42 C75 1.3900 . ?
C42 C80 1.3900 . ?
C75 C88 1.3900 . ?
C88 H88 0.9500 . ?
C88 C174 1.3900 . ?
C174 C143 1.3900 . ?
C174 C205 1.605(11) . ?
C143 H143 0.9500 . ?
C143 C80 1.3900 . ?
C80 C70 1.55(3) . ?
C43 C67 1.46(4) . ?
C43 C85 1.49(4) . ?
C44 C69 1.47(4) . ?
C44 C94 1.33(4) . ?
C45 C65 1.37(4) . ?
C46 C59 1.38(4) . ?
C46 C106 1.46(4) . ?
C47 H47 0.9500 . ?
C47 C63 1.41(4) . ?
C48 C59 1.35(4) . ?
C48 C64 1.40(4) . ?
C48 C89 1.51(4) . ?
C49 C50 1.49(4) . ?
C49 C72 1.36(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C84 1.48(4) . ?
C51 C115 1.53(4) . ?
C51 C142 1.39(4) . ?
C52 C85 1.54(4) . ?
C52 C145 1.42(4) . ?
C53 C61 1.41(4) . ?
C53 C131 1.50(4) . ?
C53 C132 1.41(4) . ?
C54 H54 0.9500 . ?
C54 C56 1.32(4) . ?
C54 C162 1.46(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C90 1.47(4) . ?
C56 C181 1.607(11) . ?
C57 H57 0.9500 . ?
C57 C81 1.35(4) . ?
C57 C90 1.42(4) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C62 1.51(4) . ?
C60 H60 0.9500 . ?
C60 C107 1.41(4) . ?
C60 C168 1.50(4) . ?
C61 C153 1.38(4) . ?
C62 C121 1.37(4) . ?
C63 C71 1.606(11) . ?
C63 C135 1.37(4) . ?
C64 H64 0.9500 . ?
C64 C147 1.38(4) . ?
C65 H65 0.9500 . ?
C65 C105 1.39(4) . ?
C67 H67 0.9500 . ?
C67 C87 1.32(4) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C82 1.41(4) . ?
C69 C173 1.44(4) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C133 1.39(4) . ?
C71 C186 1.427(8) . ?
C71 C203 1.425(8) . ?
C71 C209 1.426(8) . ?
C72 H72 0.9500 . ?
C72 C95 1.36(4) . ?
C73 C89 1.55(4) . ?
C73 C135 1.39(4) . ?
C74 H74 0.9500 . ?
C74 C170 1.38(4) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C120 1.50(4) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C34 1.56(3) . ?
C77 C141 1.46(4) . ?
C78 C34 1.3900 . ?
C78 C117 1.3900 . ?
C34 C66 1.3900 . ?
C66 H66 0.9500 . ?
C66 C171 1.3900 . ?
C171 C122 1.3900 . ?
C171 C177 1.609(11) . ?
C122 H122 0.9500 . ?
C122 C117 1.3900 . ?
C117 C119 1.50(3) . ?
C79 H79 0.9500 . ?
C79 C95 1.39(4) . ?
C81 C179 1.607(11) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.51(4) . ?
C83 C111 1.40(4) . ?
C83 C144 1.41(4) . ?
C84 C92 1.40(4) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C87 C114 1.607(11) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92 0.9500 . ?
C92 C163 1.37(4) . ?
C93 H93 0.9500 . ?
C93 C98 1.39(4) . ?
C93 C123 1.49(4) . ?
C94 C96 1.47(4) . ?
C94 C172 1.45(4) . ?
C95 C184 1.605(11) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C96 C154 1.49(3) . ?
C97 C107 1.34(4) . ?
C97 C165 1.41(4) . ?
C98 C99 1.36(4) . ?
C98 C110 1.605(11) . ?
C99 H99 0.9500 . ?
C100 C102 1.35(4) . ?
C100 C112 1.26(4) . ?
C100 C185 1.606(11) . ?
C101 C103 1.605(11) . ?
C101 C180 1.423(8) . ?
C101 C194 1.427(8) . ?
C101 C196 1.426(8) . ?
C102 H102 0.9500 . ?
C102 C133 1.45(4) . ?
C103 C118 1.29(4) . ?
C104 H10A 0.9900 . ?
C104 H10B 0.9900 . ?
C105 C195 1.607(11) . ?
C106 H106 0.9500 . ?
C106 C147 1.43(4) . ?
C108 H108 0.9500 . ?
C108 C208 1.39(4) . ?
C109 H109 0.9500 . ?
C109 C208 1.41(4) . ?
C110 C216 1.424(8) . ?
C110 C224 1.425(8) . ?
C110 C228 1.426(8) . ?
C111 H111 0.9500 . ?
C111 C166 1.41(4) . ?
C112 H112 0.9500 . ?
C113 H11A 0.9800 . ?
C113 H11B 0.9800 . ?
C113 H11C 0.9800 . ?
C114 C197 1.426(8) . ?
C114 C201 1.424(8) . ?
C114 C217 1.426(8) . ?
C115 H11D 0.9900 . ?
C115 H11E 0.9900 . ?
C116 H11F 0.9900 . ?
C116 H11G 0.9900 . ?
C118 H118 0.9500 . ?
C118 C129 1.39(4) . ?
C119 H11H 0.9900 . ?
C119 H11I 0.9900 . ?
C119 C162 1.48(4) . ?
C121 H12A 0.9900 . ?
C121 H12B 0.9900 . ?
C121 C130 1.45(4) . ?
C125 C131 1.28(4) . ?
C125 C148 1.54(4) . ?
C125 C188 1.607(11) . ?
C126 H12C 0.9900 . ?
C126 H12D 0.9900 . ?
C127 H127 0.9500 . ?
C127 C170 1.37(4) . ?
C128 C144 1.41(4) . ?
C128 C152 1.39(4) . ?
C130 C142 1.31(3) . ?
C130 C182 1.606(11) . ?
C131 H131 0.9500 . ?
C132 H13A 0.9900 . ?
C132 H13B 0.9900 . ?
C135 H135 0.9500 . ?
C136 C137 1.3900 . ?
C136 C141 1.3900 . ?
C137 C138 1.3900 . ?
C137 C183 1.48(4) . ?
C138 H138 0.9500 . ?
C138 C139 1.3900 . ?
C139 C140 1.3900 . ?
C139 C244 1.609(11) . ?
C140 H140 0.9500 . ?
C140 C141 1.3900 . ?
C142 H142 0.9500 . ?
C145 H145 0.9500 . ?
C145 C163 1.33(4) . ?
C147 C191 1.608(11) . ?
C148 H148 0.9500 . ?
C148 C153 1.47(4) . ?
C149 H149 0.9500 . ?
C149 C160 1.40(4) . ?
C151 H15A 0.9900 . ?
C151 H15B 0.9900 . ?
C151 C153 1.47(4) . ?
C151 C158 1.53(3) . ?
C152 H152 0.9500 . ?
C152 C166 1.49(4) . ?
C154 C155 1.3900 . ?
C154 C159 1.3900 . ?
C155 H155 0.9500 . ?
C155 C156 1.3900 . ?
C156 C157 1.3900 . ?
C156 C167 1.610(11) . ?
C157 H157 0.9500 . ?
C157 C158 1.3900 . ?
C158 C159 1.3900 . ?
C160 C161 1.44(4) . ?
C160 C210 1.610(11) . ?
C161 H161 0.9500 . ?
C163 C178 1.605(11) . ?
C164 H164 0.9500 . ?
C164 C165 1.47(4) . ?
C164 C168 1.40(4) . ?
C165 C183 1.48(4) . ?
C166 C242 1.606(11) . ?
C167 C257 1.425(8) . ?
C167 C260 1.424(8) . ?
C167 C262 1.423(8) . ?
C168 C229 1.607(11) . ?
C169 C172 1.41(4) . ?
C169 C173 1.28(4) . ?
C169 C213 1.609(11) . ?
C170 C189 1.605(11) . ?
C172 H172 0.9500 . ?
C173 H173 0.9500 . ?
C175 H17A 0.9900 . ?
C175 H17B 0.9900 . ?
C175 C176 1.54(4) . ?
C176 H17C 0.9900 . ?
C176 H17D 0.9900 . ?
C177 C214 1.425(8) . ?
C177 C241 1.424(8) . ?
C177 C246 1.423(8) . ?
C178 C202 1.425(8) . ?
C178 C218 1.426(8) . ?
C178 C221 1.426(8) . ?
C179 C200 1.424(8) . ?
C179 C231 1.425(8) . ?
C179 C258 1.425(8) . ?
C180 H18A 0.9800 . ?
C180 H18B 0.9800 . ?
C180 H18C 0.9800 . ?
C181 C187 1.425(8) . ?
C181 C193 1.424(8) . ?
C181 C198 1.427(8) . ?
C182 C240 1.425(8) . ?
C182 C247 1.426(8) . ?
C182 C254 1.424(8) . ?
C183 H18D 0.9900 . ?
C183 H18E 0.9900 . ?
C184 C211 1.425(8) . ?
C184 C232 1.425(8) . ?
C184 C234 1.428(8) . ?
C185 C226 1.423(8) . ?
C185 C239 1.426(8) . ?
C185 C250 1.427(8) . ?
C186 H18F 0.9800 . ?
C186 H18G 0.9800 . ?
C186 H18H 0.9800 . ?
C187 H18I 0.9800 . ?
C187 H18J 0.9800 . ?
C187 H18K 0.9800 . ?
C188 C245 1.425(8) . ?
C188 C251 1.424(8) . ?
C188 C256 1.426(8) . ?
C189 C199 1.424(8) . ?
C189 C227 1.427(8) . ?
C189 C253 1.425(8) . ?
C190 H19A 0.9800 . ?
C190 H19B 0.9800 . ?
C190 H19C 0.9800 . ?
C190 C205 1.424(8) . ?
C191 C220 1.423(8) . ?
C191 C225 1.427(8) . ?
C191 C236 1.425(8) . ?
C192 C212 1.423(8) . ?
C192 C233 1.424(8) . ?
C192 C235 1.428(8) . ?
C193 H19D 0.9800 . ?
C193 H19E 0.9800 . ?
C193 H19F 0.9800 . ?
C194 H19G 0.9800 . ?
C194 H19H 0.9800 . ?
C194 H19I 0.9800 . ?
C195 C215 1.428(8) . ?
C195 C238 1.423(8) . ?
C195 C252 1.423(8) . ?
C196 H19J 0.9800 . ?
C196 H19K 0.9800 . ?
C196 H19L 0.9800 . ?
C197 H19M 0.9800 . ?
C197 H19N 0.9800 . ?
C197 H19O 0.9800 . ?
C198 H19P 0.9800 . ?
C198 H19Q 0.9800 . ?
C198 H19R 0.9800 . ?
C199 H19S 0.9800 . ?
C199 H19T 0.9800 . ?
C199 H19U 0.9800 . ?
C200 H20A 0.9800 . ?
C200 H20B 0.9800 . ?
C200 H20C 0.9800 . ?
C201 H20D 0.9800 . ?
C201 H20E 0.9800 . ?
C201 H20F 0.9800 . ?
C202 H20G 0.9800 . ?
C202 H20H 0.9800 . ?
C202 H20I 0.9800 . ?
C203 H20J 0.9800 . ?
C203 H20K 0.9800 . ?
C203 H20L 0.9800 . ?
C204 H20M 0.9800 . ?
C204 H20N 0.9800 . ?
C204 H20O 0.9800 . ?
C204 C206 1.423(8) . ?
C205 C255 1.422(8) . ?
C205 C259 1.432(8) . ?
C206 C208 1.608(11) . ?
C206 C223 1.424(8) . ?
C206 C269 1.427(8) . ?
C207 H20P 0.9800 . ?
C207 H20Q 0.9800 . ?
C207 H20R 0.9800 . ?
C207 C229 1.425(8) . ?
C209 H20S 0.9800 . ?
C209 H20T 0.9800 . ?
C209 H20U 0.9800 . ?
C210 C230 1.424(8) . ?
C210 C249 1.424(8) . ?
C210 C265 1.424(8) . ?
C211 H21A 0.9800 . ?
C211 H21B 0.9800 . ?
C211 H21C 0.9800 . ?
C212 H21D 0.9800 . ?
C212 H21E 0.9800 . ?
C212 H21F 0.9800 . ?
C213 C219 1.424(8) . ?
C213 C222 1.423(8) . ?
C213 C237 1.427(8) . ?
C214 H21G 0.9800 . ?
C214 H21H 0.9800 . ?
C214 H21I 0.9800 . ?
C215 H21J 0.9800 . ?
C215 H21K 0.9800 . ?
C215 H21L 0.9800 . ?
C216 H21M 0.9800 . ?
C216 H21N 0.9800 . ?
C216 H21O 0.9800 . ?
C217 H21P 0.9800 . ?
C217 H21Q 0.9800 . ?
C217 H21R 0.9800 . ?
C218 H21S 0.9800 . ?
C218 H21T 0.9800 . ?
C218 H21U 0.9800 . ?
C219 H21V 0.9800 . ?
C219 H21W 0.9800 . ?
C219 H21X 0.9800 . ?
C220 H22A 0.9800 . ?
C220 H22B 0.9800 . ?
C220 H22C 0.9800 . ?
C221 H22D 0.9800 . ?
C221 H22E 0.9800 . ?
C221 H22F 0.9800 . ?
C222 H22G 0.9800 . ?
C222 H22H 0.9800 . ?
C222 H22I 0.9800 . ?
C223 H22J 0.9800 . ?
C223 H22K 0.9800 . ?
C223 H22L 0.9800 . ?
C224 H22M 0.9800 . ?
C224 H22N 0.9800 . ?
C224 H22O 0.9800 . ?
C225 H22P 0.9800 . ?
C225 H22Q 0.9800 . ?
C225 H22R 0.9800 . ?
C226 H22S 0.9800 . ?
C226 H22T 0.9800 . ?
C226 H22U 0.9800 . ?
C227 H22V 0.9800 . ?
C227 H22W 0.9800 . ?
C227 H22X 0.9800 . ?
C228 H22Y 0.9800 . ?
C228 H 0.9800 . ?
C228 HA 0.9800 . ?
C229 C261 1.424(8) . ?
C229 C264 1.425(8) . ?
C230 H23A 0.9800 . ?
C230 H23B 0.9800 . ?
C230 H23C 0.9800 . ?
C231 H23D 0.9800 . ?
C231 H23E 0.9800 . ?
C231 H23F 0.9800 . ?
C232 H23G 0.9800 . ?
C232 H23H 0.9800 . ?
C232 H23I 0.9800 . ?
C233 H23J 0.9800 . ?
C233 H23K 0.9800 . ?
C233 H23L 0.9800 . ?
C234 H23M 0.9800 . ?
C234 H23N 0.9800 . ?
C234 H23O 0.9800 . ?
C235 H23P 0.9800 . ?
C235 H23Q 0.9800 . ?
C235 H23R 0.9800 . ?
C236 H23S 0.9800 . ?
C236 H23T 0.9800 . ?
C236 H23U 0.9800 . ?
C237 H23V 0.9800 . ?
C237 H23W 0.9800 . ?
C237 H23X 0.9800 . ?
C238 H23Y 0.9800 . ?
C238 HB 0.9800 . ?
C238 HC 0.9800 . ?
C239 H23Z 0.9800 . ?
C239 HD 0.9800 . ?
C239 HE 0.9800 . ?
C240 H24A 0.9800 . ?
C240 H24B 0.9800 . ?
C240 H24C 0.9800 . ?
C241 H24D 0.9800 . ?
C241 H24E 0.9800 . ?
C241 H24F 0.9800 . ?
C242 C266 1.424(8) . ?
C242 C267 1.426(8) . ?
C242 C268 1.427(8) . ?
C243 H24G 0.9800 . ?
C243 H24H 0.9800 . ?
C243 H24I 0.9800 . ?
C243 C244 1.424(8) . ?
C244 C248 1.425(8) . ?
C244 C263 1.426(8) . ?
C245 H24J 0.9800 . ?
C245 H24K 0.9800 . ?
C245 H24L 0.9800 . ?
C246 H24M 0.9800 . ?
C246 H24N 0.9800 . ?
C246 H24O 0.9800 . ?
C247 H24P 0.9800 . ?
C247 H24Q 0.9800 . ?
C247 H24R 0.9800 . ?
C248 H24S 0.9800 . ?
C248 H24T 0.9800 . ?
C248 H24U 0.9800 . ?
C249 H24V 0.9800 . ?
C249 H24W 0.9800 . ?
C249 H24X 0.9800 . ?
C250 H25A 0.9800 . ?
C250 H25B 0.9800 . ?
C250 H25C 0.9800 . ?
C251 H25D 0.9800 . ?
C251 H25E 0.9800 . ?
C251 H25F 0.9800 . ?
C252 H25G 0.9800 . ?
C252 H25H 0.9800 . ?
C252 H25I 0.9800 . ?
C253 H25J 0.9800 . ?
C253 H25K 0.9800 . ?
C253 H25L 0.9800 . ?
C254 H25M 0.9800 . ?
C254 H25N 0.9800 . ?
C254 H25O 0.9800 . ?
C255 H25P 0.9800 . ?
C255 H25Q 0.9800 . ?
C255 H25R 0.9800 . ?
C256 H25S 0.9800 . ?
C256 H25T 0.9800 . ?
C256 H25U 0.9800 . ?
C257 H25V 0.9800 . ?
C257 H25W 0.9800 . ?
C257 H25X 0.9800 . ?
C258 H25Y 0.9800 . ?
C258 HF 0.9800 . ?
C258 HG 0.9800 . ?
C259 H25Z 0.9800 . ?
C259 HH 0.9800 . ?
C259 HI 0.9800 . ?
C260 H26A 0.9800 . ?
C260 H26B 0.9800 . ?
C260 H26C 0.9800 . ?
C261 H26D 0.9800 . ?
C261 H26E 0.9800 . ?
C261 H26F 0.9800 . ?
C262 H26G 0.9800 . ?
C262 H26H 0.9800 . ?
C262 H26I 0.9800 . ?
C263 H26J 0.9800 . ?
C263 H26K 0.9800 . ?
C263 H26L 0.9800 . ?
C264 H26M 0.9800 . ?
C264 H26N 0.9800 . ?
C264 H26O 0.9800 . ?
C265 H26P 0.9800 . ?
C265 H26Q 0.9800 . ?
C265 H26R 0.9800 . ?
C266 H26S 0.9800 . ?
C266 H26T 0.9800 . ?
C266 H26U 0.9800 . ?
C267 H26V 0.9800 . ?
C267 H26W 0.9800 . ?
C267 H26X 0.9800 . ?
C268 H26Y 0.9800 . ?
C268 HJ 0.9800 . ?
C268 HK 0.9800 . ?
C269 H26Z 0.9800 . ?
C269 HL 0.9800 . ?
C269 HM 0.9800 . ?

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
Bi3 Bi1 Bi2 124.83(3) . . ?
O3 Bi1 Bi2 109.1(4) . . ?
O3 Bi1 Bi3 39.4(4) . . ?
O3 Bi1 O23 100.1(6) . . ?
O3 Bi1 O28 148.2(6) . . ?
O5 Bi1 Bi2 36.8(4) . . ?
O5 Bi1 Bi3 126.3(4) . . ?
O5 Bi1 O3 137.4(6) . . ?
O5 Bi1 O23 107.4(6) . . ?
O5 Bi1 O28 66.0(6) . . ?
O10 Bi1 Bi2 88.7(5) . . ?
O10 Bi1 Bi3 46.0(5) . . ?
O10 Bi1 O3 73.0(6) . . ?
O10 Bi1 O5 80.3(6) . . ?
O10 Bi1 O23 172.2(6) . . ?
O10 Bi1 O24 96.8(6) . . ?
O10 Bi1 O28 96.4(6) . . ?
O23 Bi1 Bi2 97.0(4) . . ?
O23 Bi1 Bi3 126.3(4) . . ?
O24 Bi1 Bi2 34.1(5) . . ?
O24 Bi1 Bi3 110.1(4) . . ?
O24 Bi1 O3 79.9(6) . . ?
O24 Bi1 O5 70.9(6) . . ?
O24 Bi1 O23 85.2(6) . . ?
O24 Bi1 O28 131.8(6) . . ?
O28 Bi1 Bi2 100.4(4) . . ?
O28 Bi1 Bi3 112.4(4) . . ?
O28 Bi1 O23 87.7(6) . . ?
Bi1 Bi2 Bi16 117.85(3) . . ?
O1 Bi2 Bi1 84.3(5) . . ?
O1 Bi2 Bi16 34.5(5) . . ?
O1 Bi2 O5 79.4(7) . . ?
O1 Bi2 O20 70.5(6) . . ?
O1 Bi2 O24 90.6(6) . . ?
O1 Bi2 O37 83.0(6) . . ?
O5 Bi2 Bi1 39.3(5) . . ?
O5 Bi2 Bi16 110.4(5) . . ?
O5 Bi2 O20 135.2(6) . . ?
O5 Bi2 O37 141.2(6) . . ?
O20 Bi2 Bi1 103.8(4) . . ?
O20 Bi2 Bi16 57.2(4) . . ?
O20 Bi2 O37 67.5(6) . . ?
O24 Bi2 Bi1 34.5(5) . . ?
O24 Bi2 Bi16 113.2(4) . . ?
O24 Bi2 O5 73.7(7) . . ?
O24 Bi2 O20 74.1(6) . . ?
O24 Bi2 O37 141.0(6) . . ?
O37 Bi2 Bi1 166.5(4) . . ?
O37 Bi2 Bi16 49.0(4) . . ?
Bi1 Bi3 Bi9 119.74(3) . . ?
Bi1 Bi3 Bi11 78.29(3) . . ?
Bi11 Bi3 Bi9 60.64(3) . . ?
O3 Bi3 Bi1 42.5(4) . . ?
O3 Bi3 Bi9 88.6(4) . . ?
O3 Bi3 Bi11 35.9(4) . . ?
O3 Bi3 O4 75.1(6) . . ?
O3 Bi3 O6 105.0(6) . . ?
O3 Bi3 O10 68.8(6) . . ?
O3 Bi3 O15 111.1(6) . . ?
O3 Bi3 O22 169.9(6) . . ?
O3 Bi3 O29 83.4(6) . . ?
O4 Bi3 Bi1 117.4(4) . . ?
O4 Bi3 Bi9 37.9(5) . . ?
O4 Bi3 Bi11 39.2(4) . . ?
O4 Bi3 O6 71.9(6) . . ?
O4 Bi3 O10 127.8(6) . . ?
O4 Bi3 O15 65.9(6) . . ?
O4 Bi3 O22 108.2(6) . . ?
O4 Bi3 O29 136.4(6) . . ?
O6 Bi3 Bi1 114.0(4) . . ?
O6 Bi3 Bi9 34.1(4) . . ?
O6 Bi3 Bi11 89.2(4) . . ?
O6 Bi3 O10 82.4(6) . . ?
O6 Bi3 O15 113.0(6) . . ?
O6 Bi3 O22 67.9(6) . . ?
O6 Bi3 O29 151.4(6) . . ?
O10 Bi3 Bi1 37.9(4) . . ?
O10 Bi3 Bi9 104.1(4) . . ?
O10 Bi3 Bi11 98.0(4) . . ?
O10 Bi3 O22 102.5(6) . . ?
O10 Bi3 O29 75.2(6) . . ?
O15 Bi3 Bi1 130.9(4) . . ?
O15 Bi3 Bi9 92.6(4) . . ?
O15 Bi3 Bi11 89.0(4) . . ?
O15 Bi3 O10 163.3(6) . . ?
O15 Bi3 O22 78.7(6) . . ?
O15 Bi3 O29 88.1(6) . . ?
O22 Bi3 Bi1 132.6(4) . . ?
O22 Bi3 Bi9 88.7(4) . . ?
O22 Bi3 Bi11 146.6(4) . . ?
O22 Bi3 O29 99.6(6) . . ?
O29 Bi3 Bi1 54.7(4) . . ?
O29 Bi3 Bi9 171.7(4) . . ?
O29 Bi3 Bi11 111.1(4) . . ?
O1 Bi4 O16 151.7(6) . . ?
O1 Bi4 O21 117.2(6) . . ?
O10 Bi4 O1 98.6(6) . . ?
O10 Bi4 O16 84.9(6) . . ?
O10 Bi4 O21 79.3(6) . . ?
O10 Bi4 O47 83.6(6) . . ?
O16 Bi4 O21 91.2(6) . . ?
O47 Bi4 O1 77.8(6) . . ?
O47 Bi4 O16 74.6(6) . . ?
O47 Bi4 O21 158.7(6) . . ?
Bi17 Bi5 Bi13 70.42(3) . . ?
O11 Bi5 Bi13 155.3(4) . . ?
O11 Bi5 Bi17 86.4(4) . . ?
O11 Bi5 O13 68.1(6) . . ?
O11 Bi5 O17 150.5(6) . . ?
O13 Bi5 Bi13 88.8(4) . . ?
O13 Bi5 Bi17 44.6(4) . . ?
O17 Bi5 Bi13 36.0(4) . . ?
O17 Bi5 Bi17 81.0(4) . . ?
O17 Bi5 O13 117.1(6) . . ?
O20 Bi5 Bi13 111.8(5) . . ?
O20 Bi5 Bi17 124.8(5) . . ?
O20 Bi5 O11 88.3(7) . . ?
O20 Bi5 O13 153.1(6) . . ?
O20 Bi5 O17 77.5(6) . . ?
O20 Bi5 O34 91.2(7) . . ?
O34 Bi5 Bi13 84.7(5) . . ?
O34 Bi5 Bi17 33.9(5) . . ?
O34 Bi5 O11 80.4(7) . . ?
O34 Bi5 O13 73.1(6) . . ?
O34 Bi5 O17 74.3(7) . . ?
O5 Bi6 O21 91.2(7) . . ?
O5 Bi6 O28 75.2(7) . . ?
O5 Bi6 O31 83.4(7) . . ?
O21 Bi6 O28 83.4(7) . . ?
O21 Bi6 O31 81.2(7) . . ?
O31 Bi6 O28 153.3(7) . . ?
O9 Bi7 O12 152.3(7) . . ?
O18 Bi7 O9 82.4(7) . . ?
O18 Bi7 O12 82.3(8) . . ?
O20 Bi7 O9 79.6(7) . . ?
O20 Bi7 O12 80.8(7) . . ?
O20 Bi7 O18 100.7(7) . . ?
O2 Bi8 Bi9 42.1(4) . . ?
O2 Bi8 O16 150.0(6) . . ?
O2 Bi8 O22 103.4(6) . . ?
O6 Bi8 Bi9 32.6(4) . . ?
O6 Bi8 O2 73.9(6) . . ?
O6 Bi8 O7 84.6(7) . . ?
O6 Bi8 O16 82.1(6) . . ?
O6 Bi8 O22 73.3(7) . . ?
O7 Bi8 Bi9 75.5(5) . . ?
O7 Bi8 O2 81.5(7) . . ?
O7 Bi8 O16 78.6(6) . . ?
O7 Bi8 O22 154.7(6) . . ?
O16 Bi8 Bi9 110.5(4) . . ?
O16 Bi8 O22 86.2(6) . . ?
O22 Bi8 Bi9 91.3(4) . . ?
Bi3 Bi9 Bi8 60.95(3) . . ?
Bi11 Bi9 Bi3 58.62(3) . . ?
Bi11 Bi9 Bi8 118.49(3) . . ?
Bi17 Bi9 Bi3 123.68(4) . . ?
Bi17 Bi9 Bi8 134.40(4) . . ?
Bi17 Bi9 Bi11 76.00(3) . . ?
O2 Bi9 Bi3 90.6(4) . . ?
O2 Bi9 Bi8 38.2(4) . . ?
O2 Bi9 Bi11 146.8(4) . . ?
O2 Bi9 Bi17 136.4(4) . . ?
O2 Bi9 O19 76.8(6) . . ?
O4 Bi9 Bi3 36.1(4) . . ?
O4 Bi9 Bi8 92.7(4) . . ?
O4 Bi9 Bi11 38.3(4) . . ?
O4 Bi9 Bi17 114.1(4) . . ?
O4 Bi9 O2 109.4(6) . . ?
O4 Bi9 O8 130.7(6) . . ?
O4 Bi9 O19 63.1(6) . . ?
O6 Bi9 Bi3 35.1(4) . . ?
O6 Bi9 Bi8 31.3(4) . . ?
O6 Bi9 Bi11 88.2(4) . . ?
O6 Bi9 Bi17 123.4(5) . . ?
O6 Bi9 O2 68.7(6) . . ?
O6 Bi9 O4 71.1(6) . . ?
O6 Bi9 O8 88.2(6) . . ?
O6 Bi9 O13 99.2(6) . . ?
O6 Bi9 O19 107.0(6) . . ?
O8 Bi9 Bi3 110.2(4) . . ?
O8 Bi9 Bi8 90.6(4) . . ?
O8 Bi9 Bi11 99.5(4) . . ?
O8 Bi9 Bi17 43.8(4) . . ?
O8 Bi9 O2 103.0(6) . . ?
O8 Bi9 O19 163.2(6) . . ?
O13 Bi9 Bi3 81.0(4) . . ?
O13 Bi9 Bi8 129.1(4) . . ?
O13 Bi9 Bi11 31.0(5) . . ?
O13 Bi9 Bi17 46.2(5) . . ?
O13 Bi9 O2 167.0(6) . . ?
O13 Bi9 O4 69.1(6) . . ?
O13 Bi9 O8 71.1(6) . . ?
O13 Bi9 O19 112.3(6) . . ?
O19 Bi9 Bi3 86.6(4) . . ?
O19 Bi9 Bi8 98.7(4) . . ?
O19 Bi9 Bi11 88.4(4) . . ?
O19 Bi9 Bi17 125.9(4) . . ?
O14 Bi10 Bi14 98.0(5) . . ?
O14 Bi10 O27 100.9(7) . . ?
O14 Bi10 O38 165.6(7) . 2_665 ?
O27 Bi10 Bi14 40.7(5) . . ?
O30 Bi10 Bi14 30.9(5) . . ?
O30 Bi10 O14 85.1(7) . . ?
O30 Bi10 O27 70.9(7) . . ?
O30 Bi10 O38 89.6(7) . 2_665 ?
O30 Bi10 O41 84.4(7) . . ?
O38 Bi10 Bi14 84.0(5) 2_665 . ?
O38 Bi10 O27 90.0(7) 2_665 . ?
O41 Bi10 Bi14 113.4(5) . . ?
O41 Bi10 O14 84.9(7) . . ?
O41 Bi10 O27 153.8(7) . . ?
O41 Bi10 O38 81.3(7) . 2_665 ?
Bi3 Bi11 Bi9 60.74(3) . . ?
Bi15 Bi11 Bi3 63.28(3) . . ?
Bi15 Bi11 Bi9 64.57(3) . . ?
O3 Bi11 Bi3 35.8(4) . . ?
O3 Bi11 Bi9 88.7(4) . . ?
O3 Bi11 Bi15 94.7(5) . . ?
O3 Bi11 O4 73.4(6) . . ?
O3 Bi11 O11 83.9(6) . . ?
O3 Bi11 O32 84.1(6) . . ?
O3 Bi11 O40 143.2(6) . . ?
O3 Bi11 O42 133.7(6) . . ?
O4 Bi11 Bi3 37.6(4) . . ?
O4 Bi11 Bi9 38.6(4) . . ?
O4 Bi11 Bi15 35.2(4) . . ?
O4 Bi11 O11 135.1(6) . . ?
O4 Bi11 O32 65.7(6) . . ?
O4 Bi11 O40 141.2(6) . . ?
O4 Bi11 O42 64.7(6) . . ?
O11 Bi11 Bi3 111.6(4) . . ?
O11 Bi11 Bi9 104.7(4) . . ?
O11 Bi11 Bi15 169.2(4) . . ?
O11 Bi11 O32 150.2(6) . . ?
O11 Bi11 O42 140.6(6) . . ?
O13 Bi11 Bi3 86.2(5) . . ?
O13 Bi11 Bi9 35.2(5) . . ?
O13 Bi11 Bi15 97.2(5) . . ?
O13 Bi11 O3 99.0(7) . . ?
O13 Bi11 O4 73.6(7) . . ?
O13 Bi11 O11 72.5(6) . . ?
O13 Bi11 O32 136.4(6) . . ?
O13 Bi11 O40 85.1(7) . . ?
O13 Bi11 O42 87.7(6) . . ?
O32 Bi11 Bi3 71.2(4) . . ?
O32 Bi11 Bi9 102.2(4) . . ?
O32 Bi11 Bi15 39.4(4) . . ?
O32 Bi11 O42 61.7(6) . . ?
O40 Bi11 Bi3 170.6(5) . . ?
O40 Bi11 Bi9 112.6(4) . . ?
O40 Bi11 Bi15 121.2(4) . . ?
O40 Bi11 O11 62.4(6) . . ?
O40 Bi11 O32 117.7(6) . . ?
O40 Bi11 O42 82.7(6) . . ?
O42 Bi11 Bi3 100.2(4) . . ?
O42 Bi11 Bi9 70.9(4) . . ?
O42 Bi11 Bi15 39.1(4) . . ?
Bi14 Bi12 Bi19 60.30(3) . . ?
O9 Bi12 Bi14 38.2(5) . . ?
O9 Bi12 Bi19 98.4(5) . . ?
O9 Bi12 O11 99.2(7) . . ?
O9 Bi12 O24 90.5(7) . . ?
O9 Bi12 O35 115.0(6) . . ?
O9 Bi12 O39 88.5(7) . . ?
O9 Bi12 O48 69.9(7) . . ?
O11 Bi12 Bi14 137.4(5) . . ?
O11 Bi12 Bi19 162.2(5) . . ?
O11 Bi12 O35 135.3(7) . . ?
O11 Bi12 O39 65.7(6) . . ?
O11 Bi12 O48 159.2(6) . . ?
O24 Bi12 Bi14 97.6(4) . . ?
O24 Bi12 Bi19 96.5(4) . . ?
O24 Bi12 O11 80.6(6) . . ?
O24 Bi12 O35 124.6(6) . . ?
O24 Bi12 O39 145.6(6) . . ?
O24 Bi12 O48 81.9(6) . . ?
O35 Bi12 Bi14 80.4(4) . . ?
O35 Bi12 Bi19 35.1(5) . . ?
O39 Bi12 Bi14 102.6(4) . . ?
O39 Bi12 Bi19 117.7(5) . . ?
O39 Bi12 O35 86.3(7) . . ?
O48 Bi12 Bi14 35.5(4) . . ?
O48 Bi12 Bi19 32.3(4) . . ?
O48 Bi12 O35 64.9(6) . . ?
O48 Bi12 O39 129.3(6) . . ?
Bi18 Bi13 Bi5 61.63(3) . . ?
O7 Bi13 Bi5 116.4(4) . . ?
O7 Bi13 Bi18 167.9(4) . . ?
O7 Bi13 O44 101.8(6) . . ?
O8 Bi13 Bi5 59.4(5) . . ?
O8 Bi13 Bi18 80.6(5) . . ?
O8 Bi13 O7 88.3(7) . . ?
O8 Bi13 O17 87.7(7) . . ?
O8 Bi13 O26 91.6(7) . . ?
O8 Bi13 O44 146.3(6) . . ?
O8 Bi13 O47 82.7(7) . . ?
O17 Bi13 Bi5 39.9(5) . . ?
O17 Bi13 Bi18 33.3(4) . . ?
O17 Bi13 O7 151.8(6) . . ?
O17 Bi13 O26 68.6(7) . . ?
O17 Bi13 O44 68.3(6) . . ?
O17 Bi13 O47 77.4(6) . . ?
O26 Bi13 Bi5 97.9(5) . . ?
O26 Bi13 Bi18 37.3(5) . . ?
O26 Bi13 O7 139.4(6) . . ?
O26 Bi13 O44 100.6(6) . . ?
O44 Bi13 Bi5 87.6(4) . . ?
O44 Bi13 Bi18 90.2(4) . . ?
O47 Bi13 Bi5 50.4(4) . . ?
O47 Bi13 Bi18 108.6(4) . . ?
O47 Bi13 O7 74.4(6) . . ?
O47 Bi13 O26 145.8(6) . . ?
O47 Bi13 O44 69.5(6) . . ?
Bi10 Bi14 Bi12 121.94(4) . . ?
Bi10 Bi14 Bi19 107.85(4) . . ?
Bi12 Bi14 Bi19 61.41(3) . . ?
O9 Bi14 Bi10 110.8(5) . . ?
O9 Bi14 Bi12 34.2(5) . . ?
O9 Bi14 Bi19 95.5(5) . . ?
O9 Bi14 O27 142.3(6) . . ?
O9 Bi14 O33 114.4(7) . . ?
O27 Bi14 Bi10 44.7(5) . . ?
O27 Bi14 Bi12 124.6(5) . . ?
O27 Bi14 Bi19 73.7(5) . . ?
O27 Bi14 O33 79.7(7) . . ?
O30 Bi14 Bi10 31.0(5) . . ?
O30 Bi14 Bi12 101.7(5) . . ?
O30 Bi14 Bi19 121.5(5) . . ?
O30 Bi14 O9 81.2(7) . . ?
O30 Bi14 O27 74.8(7) . . ?
O30 Bi14 O33 152.4(7) . . ?
O30 Bi14 O48 99.1(7) . . ?
O33 Bi14 Bi10 124.4(5) . . ?
O33 Bi14 Bi12 84.1(5) . . ?
O33 Bi14 Bi19 38.6(5) . . ?
O48 Bi14 Bi10 98.6(5) . . ?
O48 Bi14 Bi12 42.6(5) . . ?
O48 Bi14 Bi19 29.2(5) . . ?
O48 Bi14 O9 72.8(7) . . ?
O48 Bi14 O27 82.7(7) . . ?
O48 Bi14 O33 66.8(7) . . ?
O4 Bi15 Bi11 39.7(5) . . ?
O4 Bi15 O15 71.7(7) . . ?
O4 Bi15 O19 71.6(7) . . ?
O4 Bi15 O32 78.2(7) . . ?
O4 Bi15 O42 78.3(7) . . ?
O4 Bi15 C24 106.8(8) . . ?
O15 Bi15 Bi11 93.8(5) . . ?
O15 Bi15 O19 105.3(6) . . ?
O15 Bi15 C24 163.7(8) . . ?
O19 Bi15 Bi11 96.4(5) . . ?
O19 Bi15 C24 89.1(8) . . ?
O32 Bi15 Bi11 49.8(5) . . ?
O32 Bi15 O15 78.7(7) . . ?
O32 Bi15 O19 146.1(7) . . ?
O32 Bi15 C24 85.1(8) . . ?
O42 Bi15 Bi11 50.8(5) . . ?
O42 Bi15 O15 144.6(7) . . ?
O42 Bi15 O19 81.8(7) . . ?
O42 Bi15 O32 77.2(7) . . ?
O42 Bi15 C24 28.6(7) . . ?
C24 Bi15 Bi11 76.8(6) . . ?
O1 Bi16 Bi2 32.0(4) . . ?
O1 Bi16 O17 82.6(6) . . ?
O1 Bi16 O25 144.4(7) . . ?
O1 Bi16 N2 81.2(7) . . ?
O1 Bi16 N3 142.6(7) . . ?
O17 Bi16 Bi2 95.8(4) . . ?
O17 Bi16 O25 64.6(6) . . ?
O17 Bi16 N2 157.0(7) . . ?
O17 Bi16 N3 126.0(7) . . ?
O25 Bi16 Bi2 134.0(5) . . ?
O25 Bi16 N3 72.4(7) . . ?
O44 Bi16 Bi2 114.8(5) . . ?
O44 Bi16 O1 83.4(7) . . ?
O44 Bi16 O17 76.6(7) . . ?
O44 Bi16 O25 101.1(7) . . ?
O44 Bi16 N2 85.3(8) . . ?
O44 Bi16 N3 81.5(8) . . ?
N2 Bi16 Bi2 78.9(6) . . ?
N2 Bi16 O25 134.1(8) . . ?
N2 Bi16 N3 63.6(8) . . ?
N3 Bi16 Bi2 138.1(5) . . ?
Bi9 Bi17 Bi5 75.13(3) . . ?
O8 Bi17 Bi5 61.0(4) . . ?
O8 Bi17 Bi9 45.2(5) . . ?
O8 Bi17 O13 69.2(6) . . ?
O13 Bi17 Bi5 50.5(4) . . ?
O13 Bi17 Bi9 42.3(4) . . ?
O34 Bi17 Bi5 34.9(5) . . ?
O34 Bi17 Bi9 110.1(5) . . ?
O34 Bi17 O8 87.1(6) . . ?
O34 Bi17 O13 79.5(7) . . ?
O34 Bi17 O36 80.2(7) . . ?
O34 Bi17 O43 79.5(7) . . ?
O36 Bi17 Bi5 105.2(5) . . ?
O36 Bi17 Bi9 136.3(6) . . ?
O36 Bi17 O8 95.6(7) . . ?
O36 Bi17 O13 155.1(7) . . ?
O43 Bi17 Bi5 102.9(5) . . ?
O43 Bi17 Bi9 131.9(5) . . ?
O43 Bi17 O8 163.7(7) . . ?
O43 Bi17 O13 99.0(7) . . ?
O43 Bi17 O36 91.3(8) . . ?
O12 Bi18 Bi13 132.1(5) . . ?
O12 Bi18 O34 80.4(6) . . ?
O12 Bi18 O36 123.1(7) . . ?
O12 Bi18 O46 97.4(7) . . ?
O17 Bi18 Bi13 34.1(4) . . ?
O17 Bi18 O12 98.1(7) . . ?
O17 Bi18 O25 75.1(7) . . ?
O17 Bi18 O26 73.0(7) . . ?
O17 Bi18 O34 69.9(6) . . ?
O17 Bi18 O36 108.3(7) . . ?
O17 Bi18 O46 154.7(8) . . ?
O25 Bi18 Bi13 85.8(6) . . ?
O25 Bi18 O12 80.6(7) . . ?
O25 Bi18 O26 83.7(8) . . ?
O25 Bi18 O34 137.0(7) . . ?
O25 Bi18 O36 154.1(7) . . ?
O25 Bi18 O46 87.9(8) . . ?
O26 Bi18 Bi13 41.0(5) . . ?
O26 Bi18 O12 163.6(7) . . ?
O26 Bi18 O34 108.3(7) . . ?
O26 Bi18 O36 73.3(7) . . ?
O26 Bi18 O46 86.8(8) . . ?
O34 Bi18 Bi13 79.1(4) . . ?
O34 Bi18 O36 64.0(6) . . ?
O34 Bi18 O46 132.6(7) . . ?
O36 Bi18 Bi13 84.5(5) . . ?
O46 Bi18 Bi13 127.9(6) . . ?
O46 Bi18 O36 79.2(7) . . ?
Bi14 Bi19 Bi12 58.29(3) . . ?
O23 Bi19 Bi12 64.9(5) . . ?
O23 Bi19 Bi14 111.6(5) . . ?
O33 Bi19 Bi12 86.2(5) . . ?
O33 Bi19 Bi14 45.7(5) . . ?
O33 Bi19 O23 151.1(7) . . ?
O35 Bi19 Bi12 48.1(6) . . ?
O35 Bi19 Bi14 87.2(6) . . ?
O35 Bi19 O23 81.4(7) . . ?
O35 Bi19 O33 80.0(8) . . ?
O48 Bi19 Bi12 39.6(5) . . ?
O48 Bi19 Bi14 29.9(5) . . ?
O48 Bi19 O23 81.8(7) . . ?
O48 Bi19 O33 74.6(7) . . ?
O48 Bi19 O35 84.1(8) . . ?
O11 Bi20 O18 90.0(7) . . ?
O11 Bi20 O39 75.0(7) . . ?
O11 Bi20 O43 113.0(6) . . ?
O11 Bi20 O49 159.6(7) . . ?
O18 Bi20 O43 114.3(6) . . ?
O18 Bi20 O49 97.7(7) . . ?
O39 Bi20 O18 79.7(7) . . ?
O39 Bi20 O43 163.0(7) . . ?
O39 Bi20 O49 87.9(8) . . ?
O40 Bi20 O11 79.5(7) . . ?
O40 Bi20 O18 162.5(7) . . ?
O40 Bi20 O39 84.0(8) . . ?
O40 Bi20 O43 82.9(7) . . ?
O40 Bi20 O49 88.1(7) . . ?
O43 Bi20 O49 80.9(7) . . ?
O37 Mo1 O38 106.7(9) . . ?
O37 Mo1 O41 110.8(9) . . ?
O38 Mo1 O41 115.1(9) . . ?
O45 Mo1 O37 110.6(11) . . ?
O45 Mo1 O38 108.8(11) . . ?
O45 Mo1 O41 104.7(10) . . ?
Bi2 O1 Bi4 125.1(8) . . ?
Bi2 O1 Bi16 113.5(8) . . ?
Bi16 O1 Bi4 119.3(7) . . ?
Bi8 O2 Bi9 99.8(6) . . ?
C6 O2 Bi8 122.7(17) . . ?
C6 O2 Bi9 136.0(17) . . ?
Bi3 O3 Bi1 98.1(6) . . ?
Bi3 O3 Bi11 108.3(7) . . ?
Bi11 O3 Bi1 153.3(8) . . ?
Bi3 O4 Bi9 105.9(7) . . ?
Bi3 O4 Bi11 103.2(6) . . ?
Bi11 O4 Bi9 103.2(7) . . ?
Bi15 O4 Bi3 118.0(8) . . ?
Bi15 O4 Bi9 119.3(7) . . ?
Bi15 O4 Bi11 105.1(7) . . ?
Bi2 O5 Bi1 103.9(7) . . ?
Bi6 O5 Bi1 116.7(8) . . ?
Bi6 O5 Bi2 138.6(9) . . ?
Bi8 O6 Bi3 116.4(7) . . ?
Bi8 O6 Bi9 116.1(7) . . ?
Bi9 O6 Bi3 110.8(7) . . ?
Bi8 O7 Bi13 134.0(8) . . ?
C59 O7 Bi8 108.8(17) . . ?
C59 O7 Bi13 116.5(17) . . ?
Bi13 O8 Bi9 131.8(9) . . ?
Bi13 O8 Bi17 136.2(9) . . ?
Bi17 O8 Bi9 91.0(6) . . ?
Bi7 O9 Bi14 120.6(8) . . ?
Bi12 O9 Bi7 131.4(8) . . ?
Bi12 O9 Bi14 107.5(8) . . ?
Bi1 O10 Bi3 96.1(6) . . ?
Bi4 O10 Bi1 125.9(8) . . ?
Bi4 O10 Bi3 136.7(7) . . ?
Bi5 O11 Bi11 96.6(6) . . ?
Bi12 O11 Bi5 112.1(7) . . ?
Bi12 O11 Bi11 109.0(7) . . ?
Bi20 O11 Bi5 116.4(8) . . ?
Bi20 O11 Bi11 106.6(7) . . ?
Bi20 O11 Bi12 114.2(7) . . ?
Bi7 O12 Bi18 133.2(9) . . ?
C14 O12 Bi7 120.0(14) . . ?
C14 O12 Bi18 106.5(13) . . ?
Bi9 O13 Bi5 114.4(7) . . ?
Bi9 O13 Bi17 91.5(6) . . ?
Bi11 O13 Bi5 99.7(6) . . ?
Bi11 O13 Bi9 113.8(8) . . ?
Bi11 O13 Bi17 148.7(9) . . ?
Bi17 O13 Bi5 84.9(6) . . ?
C5 O14 Bi10 119.2(18) . . ?
Bi15 O15 Bi3 103.9(7) . . ?
C2 O15 Bi3 131.4(17) . . ?
C2 O15 Bi15 123.6(17) . . ?
Bi8 O16 Bi4 135.2(8) . . ?
C3 O16 Bi4 121.0(17) . . ?
C3 O16 Bi8 103.5(16) . . ?
Bi13 O17 Bi5 104.1(7) . . ?
Bi13 O17 Bi16 112.7(8) . . ?
Bi16 O17 Bi5 107.2(6) . . ?
Bi18 O17 Bi5 109.2(7) . . ?
Bi18 O17 Bi13 112.6(7) . . ?
Bi18 O17 Bi16 110.5(8) . . ?
Bi7 O18 Bi20 130.1(9) . . ?
C61 O18 Bi7 125.5(15) . . ?
C61 O18 Bi20 104.2(14) . . ?
Bi15 O19 Bi9 104.5(7) . . ?
C26 O19 Bi9 135.6(18) . . ?
C26 O19 Bi15 118.4(17) . . ?
Bi5 O20 Bi2 102.5(7) . . ?
Bi7 O20 Bi2 108.2(7) . . ?
Bi7 O20 Bi5 140.0(9) . . ?
Bi6 O21 Bi4 103.2(7) . . ?
C33 O21 Bi4 140.4(17) . . ?
C33 O21 Bi6 107.3(16) . . ?
Bi8 O22 Bi3 100.4(7) . . ?
C22 O22 Bi3 138.4(18) . . ?
C22 O22 Bi8 119.4(18) . . ?
Bi19 O23 Bi1 140.2(9) . . ?
C1 O23 Bi1 110.4(16) . . ?
C1 O23 Bi19 109.3(17) . . ?
Bi1 O24 Bi12 119.4(8) . . ?
Bi2 O24 Bi1 111.4(7) . . ?
Bi2 O24 Bi12 117.8(8) . . ?
Bi18 O25 Bi16 103.0(8) . . ?
C42 O25 Bi16 132.0(16) . . ?
C42 O25 Bi18 124.8(16) . . ?
Bi18 O26 Bi13 101.7(8) . . ?
C20 O26 Bi13 123(2) . . ?
C20 O26 Bi18 134(2) . . ?
Bi14 O27 Bi10 94.6(7) . . ?
C78 O27 Bi10 133.5(16) . . ?
C78 O27 Bi14 123.2(16) . . ?
Bi6 O28 Bi1 99.4(7) . . ?
C16 O28 Bi1 138.0(15) . . ?
C16 O28 Bi6 122.6(15) . . ?
C13 O29 Bi3 152(2) . . ?
Bi14 O30 Bi10 118.1(9) . . ?
C19 O31 Bi6 121.5(14) . . ?
Bi15 O32 Bi11 90.8(7) . . ?
C15 O32 Bi11 146.3(18) . . ?
C15 O32 Bi15 113.6(17) . . ?
Bi19 O33 Bi14 95.7(7) . . ?
C136 O33 Bi14 141.7(17) . . ?
C136 O33 Bi19 121.2(16) . . ?
Bi5 O34 Bi18 102.5(7) . . ?
Bi17 O34 Bi5 111.2(8) . . ?
Bi17 O34 Bi18 104.7(7) . . ?
Bi19 O35 Bi12 96.7(8) . . ?
C97 O35 Bi12 135(2) . . ?
C97 O35 Bi19 125(2) . . ?
Bi17 O36 Bi18 101.3(7) . . ?
C10 O36 Bi17 118.5(19) . . ?
C10 O36 Bi18 140(2) . . ?
Mo1 O37 Bi2 133.6(9) . . ?
Mo1 O38 Bi10 139.7(10) . 2_665 ?
Bi20 O39 Bi12 100.8(7) . . ?
C159 O39 Bi12 129.8(16) . . ?
C159 O39 Bi20 129.3(17) . . ?
Bi20 O40 Bi11 107.9(8) . . ?
C44 O40 Bi11 128.8(18) . . ?
C44 O40 Bi20 123.2(19) . . ?
Mo1 O41 Bi10 128.8(10) . . ?
Bi15 O42 Bi11 90.1(6) . . ?
C24 O42 Bi11 149.3(18) . . ?
C24 O42 Bi15 101.7(17) . . ?
Bi17 O43 Bi20 104.0(7) . . ?
C144 O43 Bi17 113.4(19) . . ?
C144 O43 Bi20 139.0(19) . . ?
Bi16 O44 Bi13 102.3(7) . . ?
Bi4 O47 Bi13 137.7(8) . . ?
Bi14 O48 Bi12 101.9(8) . . ?
Bi19 O48 Bi12 108.1(8) . . ?
Bi19 O48 Bi14 120.9(8) . . ?
C13 N1 C91 121(3) . . ?
C13 N1 C113 121(3) . . ?
C91 N1 C113 118(3) . . ?
Bi16 N2 H2A 106.9 . . ?
Bi16 N2 H2B 106.9 . . ?
H2A N2 H2B 106.7 . . ?
C175 N2 Bi16 122(2) . . ?
C175 N2 H2A 106.9 . . ?
C175 N2 H2B 106.9 . . ?
Bi16 N3 H3A 109.3 . . ?
Bi16 N3 H3B 109.3 . . ?
H3A N3 H3B 107.9 . . ?
C176 N3 Bi16 112(2) . . ?
C176 N3 H3A 109.3 . . ?
C176 N3 H3B 109.3 . . ?
O23 C1 C4 120(3) . . ?
C123 C1 O23 122(3) . . ?
C123 C1 C4 118(3) . . ?
O15 C2 C18 116(3) . . ?
C129 C2 O15 121(3) . . ?
C129 C2 C18 123(3) . . ?
O16 C3 C7 125(3) . . ?
O16 C3 C45 120(3) . . ?
C7 C3 C45 115(3) . . ?
C1 C4 C126 120(3) . . ?
C99 C4 C1 122(3) . . ?
C99 C4 C126 118(3) . . ?
O14 C5 C120 121(3) . . ?
O14 C5 C162 120(3) . . ?
C162 C5 C120 120(3) . . ?
C30 C6 O2 117(3) . . ?
C30 C6 C73 121(3) . . ?
C73 C6 O2 122(3) . . ?
C3 C7 C58 121(3) . . ?
C25 C7 C3 123(3) . . ?
C25 C7 C58 116(3) . . ?
H8A C8 H8B 107.6 . . ?
C38 C8 H8A 108.7 . . ?
C38 C8 H8B 108.7 . . ?
C38 C8 C128 114(3) . . ?
C128 C8 H8A 108.7 . . ?
C128 C8 H8B 108.7 . . ?
C19 C9 C76 120(3) . . ?
C108 C9 C19 118(3) . . ?
C108 C9 C76 122(3) . . ?
O36 C10 C29 118(3) . . ?
O36 C10 C38 122(3) . . ?
C38 C10 C29 119(3) . . ?
C56 C11 H11 118.5 . . ?
C56 C11 C120 123(3) . . ?
C120 C11 H11 118.5 . . ?
C23 C12 C116 116(3) . . ?
C26 C12 C23 122(3) . . ?
C26 C12 C116 122(3) . . ?
O29 C13 N1 130(3) . . ?
O29 C13 H13 114.9 . . ?
N1 C13 H13 114.9 . . ?
C124 C14 O12 121(2) . . ?
C124 C14 C86 120.0 . . ?
C86 C14 O12 119(2) . . ?
C14 C124 C36 124(2) . . ?
C134 C124 C14 120.0 . . ?
C134 C124 C36 115(2) . . ?
C124 C134 H134 120.0 . . ?
C146 C134 C124 120.0 . . ?
C146 C134 H134 120.0 . . ?
C134 C146 C150 120.0 . . ?
C134 C146 C192 117.6(14) . . ?
C150 C146 C192 122.4(14) . . ?
C146 C150 H150 120.0 . . ?
C86 C150 C146 120.0 . . ?
C86 C150 H150 120.0 . . ?
C14 C86 C132 125(2) . . ?
C150 C86 C14 120.0 . . ?
C150 C86 C132 115(2) . . ?
O32 C15 C49 118(3) . . ?
C40 C15 O32 120(3) . . ?
C40 C15 C49 122(3) . . ?
O28 C16 C32 123(3) . . ?
O28 C16 C37 121(3) . . ?
C32 C16 C37 116(3) . . ?
C18 C17 H17 117.6 . . ?
C103 C17 H17 117.6 . . ?
C103 C17 C18 125(3) . . ?
C2 C18 C115 123(3) . . ?
C17 C18 C2 114(3) . . ?
C17 C18 C115 122(3) . . ?
O31 C19 C9 119(3) . . ?
O31 C19 C21 120(3) . . ?
C21 C19 C9 121(3) . . ?
C39 C20 O26 116(3) . . ?
C39 C20 C133 123(3) . . ?
C133 C20 O26 121(3) . . ?
C19 C21 C104 124(3) . . ?
C109 C21 C19 118(3) . . ?
C109 C21 C104 117(3) . . ?
O22 C22 C51 121(3) . . ?
O22 C22 C62 123(3) . . ?
C62 C22 C51 117(3) . . ?
C12 C23 H23 120.1 . . ?
C12 C23 C87 120(3) . . ?
C87 C23 H23 120.1 . . ?
O42 C24 Bi15 49.7(13) . . ?
O42 C24 C84 120(3) . . ?
C52 C24 Bi15 111(2) . . ?
C52 C24 O42 117(3) . . ?
C52 C24 C84 122(3) . . ?
C84 C24 Bi15 112(2) . . ?
C7 C25 H25 118.8 . . ?
C105 C25 C7 122(3) . . ?
C105 C25 H25 118.8 . . ?
O19 C26 C43 120(3) . . ?
C12 C26 O19 120(3) . . ?
C12 C26 C43 119(3) . . ?
H27A C27 H27B 107.1 . . ?
C107 C27 H27A 107.8 . . ?
C107 C27 H27B 107.8 . . ?
C123 C27 H27A 107.8 . . ?
C123 C27 H27B 107.8 . . ?
C123 C27 C107 118(3) . . ?
C33 C28 C104 121(3) . . ?
C41 C28 C33 116(3) . . ?
C41 C28 C104 123(3) . . ?
C68 C29 C10 123(3) . . ?
C149 C29 C10 118(4) . . ?
C149 C29 C68 119(4) . . ?
C6 C30 C47 119(3) . . ?
C6 C30 C116 123(3) . . ?
C47 C30 C116 117(3) . . ?
H31A C31 H31B 107.3 . . ?
C40 C31 H31A 108.1 . . ?
C40 C31 H31B 108.1 . . ?
C129 C31 H31A 108.1 . . ?
C129 C31 H31B 108.1 . . ?
C129 C31 C40 117(3) . . ?
C16 C32 C126 118(3) . . ?
C127 C32 C16 120(3) . . ?
C127 C32 C126 122(3) . . ?
C28 C33 O21 122(3) . . ?
C28 C33 C90 123(3) . . ?
C90 C33 O21 115(3) . . ?
H35A C35 H35B 107.3 . . ?
C45 C35 H35A 108.1 . . ?
C45 C35 H35B 108.1 . . ?
C46 C35 H35A 108.1 . . ?
C46 C35 H35B 108.1 . . ?
C46 C35 C45 117(3) . . ?
C124 C36 H36 122.6 . . ?
C124 C36 C75 115(3) . . ?
C75 C36 H36 122.6 . . ?
C16 C37 C55 120(3) . . ?
C74 C37 C16 124(3) . . ?
C74 C37 C55 116(3) . . ?
C8 C38 C10 117(3) . . ?
C161 C38 C8 125(4) . . ?
C161 C38 C10 117(4) . . ?
C20 C39 C68 124(3) . . ?
C20 C39 C112 117(3) . . ?
C112 C39 C68 119(3) . . ?
C15 C40 C31 119(3) . . ?
C15 C40 C79 118(3) . . ?
C79 C40 C31 123(3) . . ?
C28 C41 H41 117.3 . . ?
C28 C41 C81 125(3) . . ?
C81 C41 H41 117.3 . . ?
C75 C42 O25 122.1(19) . . ?
C75 C42 C80 120.0 . . ?
C80 C42 O25 116.9(18) . . ?
C42 C75 C36 121(2) . . ?
C88 C75 C36 119(2) . . ?
C88 C75 C42 120.0 . . ?
C75 C88 H88 120.0 . . ?
C174 C88 C75 120.0 . . ?
C174 C88 H88 120.0 . . ?
C88 C174 C205 113.9(13) . . ?
C143 C174 C88 120.0 . . ?
C143 C174 C205 125.4(13) . . ?
C174 C143 H143 120.0 . . ?
C174 C143 C80 120.0 . . ?
C80 C143 H143 120.0 . . ?
C42 C80 C70 121.9(19) . . ?
C143 C80 C42 120.0 . . ?
C143 C80 C70 118.0(19) . . ?
C26 C43 C67 118(3) . . ?
C26 C43 C85 122(3) . . ?
C67 C43 C85 121(3) . . ?
O40 C44 C69 118(3) . . ?
C94 C44 O40 120(3) . . ?
C94 C44 C69 122(3) . . ?
C3 C45 C35 122(3) . . ?
C65 C45 C3 120(3) . . ?
C65 C45 C35 118(3) . . ?
C59 C46 C35 126(3) . . ?
C59 C46 C106 117(3) . . ?
C106 C46 C35 116(3) . . ?
C30 C47 H47 120.5 . . ?
C63 C47 C30 119(3) . . ?
C63 C47 H47 120.5 . . ?
C59 C48 C64 118(3) . . ?
C59 C48 C89 124(3) . . ?
C64 C48 C89 118(3) . . ?
C15 C49 C50 120(3) . . ?
C72 C49 C15 115(3) . . ?
C72 C49 C50 125(3) . . ?
C49 C50 H50A 108.5 . . ?
C49 C50 H50B 108.5 . . ?
H50A C50 H50B 107.5 . . ?
C84 C50 C49 115(3) . . ?
C84 C50 H50A 108.5 . . ?
C84 C50 H50B 108.5 . . ?
C22 C51 C115 122(3) . . ?
C142 C51 C22 118(3) . . ?
C142 C51 C115 119(3) . . ?
C24 C52 C85 122(3) . . ?
C24 C52 C145 116(3) . . ?
C145 C52 C85 122(3) . . ?
C61 C53 C131 110(3) . . ?
C61 C53 C132 130(4) . . ?
C132 C53 C131 120(3) . . ?
C56 C54 H54 119.6 . . ?
C56 C54 C162 121(3) . . ?
C162 C54 H54 119.6 . . ?
C37 C55 H55A 107.2 . . ?
C37 C55 H55B 107.2 . . ?
H55A C55 H55B 106.8 . . ?
C90 C55 C37 121(3) . . ?
C90 C55 H55A 107.2 . . ?
C90 C55 H55B 107.2 . . ?
C11 C56 C54 121(2) . . ?
C11 C56 C181 117(2) . . ?
C54 C56 C181 122(2) . . ?
C81 C57 H57 118.9 . . ?
C81 C57 C90 122(3) . . ?
C90 C57 H57 118.9 . . ?
C7 C58 H58A 108.0 . . ?
C7 C58 H58B 108.0 . . ?
H58A C58 H58B 107.2 . . ?
C62 C58 C7 117(2) . . ?
C62 C58 H58A 108.0 . . ?
C62 C58 H58B 108.0 . . ?
O7 C59 C46 119(3) . . ?
C48 C59 O7 117(3) . . ?
C48 C59 C46 125(3) . . ?
C107 C60 H60 124.4 . . ?
C107 C60 C168 111(3) . . ?
C168 C60 H60 124.4 . . ?
C53 C61 O18 112(3) . . ?
C153 C61 O18 117(3) . . ?
C153 C61 C53 131(4) . . ?
C22 C62 C58 124(3) . . ?
C121 C62 C22 121(3) . . ?
C121 C62 C58 115(3) . . ?
C47 C63 C71 116.5(19) . . ?
C135 C63 C47 118(2) . . ?
C135 C63 C71 125(2) . . ?
C48 C64 H64 118.7 . . ?
C147 C64 C48 123(3) . . ?
C147 C64 H64 118.7 . . ?
C45 C65 H65 118.3 . . ?
C45 C65 C105 123(3) . . ?
C105 C65 H65 118.3 . . ?
C43 C67 H67 118.9 . . ?
C87 C67 C43 122(3) . . ?
C87 C67 H67 118.9 . . ?
C29 C68 C39 117(3) . . ?
C29 C68 H68A 108.1 . . ?
C29 C68 H68B 108.1 . . ?
C39 C68 H68A 108.1 . . ?
C39 C68 H68B 108.1 . . ?
H68A C68 H68B 107.3 . . ?
C82 C69 C44 122(3) . . ?
C82 C69 C173 125(3) . . ?
C173 C69 C44 113(3) . . ?
C80 C70 H70A 107.7 . . ?
C80 C70 H70B 107.7 . . ?
H70A C70 H70B 107.1 . . ?
C133 C70 C80 118(3) . . ?
C133 C70 H70A 107.7 . . ?
C133 C70 H70B 107.7 . . ?
C186 C71 C63 109.4(7) . . ?
C203 C71 C63 109.7(7) . . ?
C203 C71 C186 109.3(7) . . ?
C203 C71 C209 109.4(7) . . ?
C209 C71 C63 109.8(7) . . ?
C209 C71 C186 109.2(7) . . ?
C49 C72 H72 116.9 . . ?
C95 C72 C49 126(3) . . ?
C95 C72 H72 116.9 . . ?
C6 C73 C89 123(3) . . ?
C135 C73 C6 118(3) . . ?
C135 C73 C89 119(3) . . ?
C37 C74 H74 120.8 . . ?
C37 C74 C170 118(3) . . ?
C170 C74 H74 120.8 . . ?
C9 C76 H76A 109.7 . . ?
C9 C76 H76B 109.7 . . ?
C9 C76 C120 110(3) . . ?
H76A C76 H76B 108.2 . . ?
C120 C76 H76A 109.7 . . ?
C120 C76 H76B 109.7 . . ?
H77A C77 H77B 107.7 . . ?
C34 C77 H77A 108.9 . . ?
C34 C77 H77B 108.9 . . ?
C141 C77 H77A 108.9 . . ?
C141 C77 H77B 108.9 . . ?
C141 C77 C34 113(2) . . ?
C34 C78 O27 121.4(17) . . ?
C34 C78 C117 120.0 . . ?
C117 C78 O27 118.1(17) . . ?
C78 C34 C77 119.1(19) . . ?
C66 C34 C77 120.8(19) . . ?
C66 C34 C78 120.0 . . ?
C34 C66 H66 120.0 . . ?
C171 C66 C34 120.0 . . ?
C171 C66 H66 120.0 . . ?
C66 C171 C122 120.0 . . ?
C66 C171 C177 122.0(12) . . ?
C122 C171 C177 118.0(12) . . ?
C171 C122 H122 120.0 . . ?
C171 C122 C117 120.0 . . ?
C117 C122 H122 120.0 . . ?
C78 C117 C119 124.1(19) . . ?
C122 C117 C78 120.0 . . ?
C122 C117 C119 115.2(19) . . ?
C40 C79 H79 119.4 . . ?
C95 C79 C40 121(3) . . ?
C95 C79 H79 119.4 . . ?
C41 C81 C179 122(2) . . ?
C57 C81 C41 116(2) . . ?
C57 C81 C179 122(2) . . ?
C69 C82 H82A 108.8 . . ?
C69 C82 H82B 108.8 . . ?
C69 C82 C83 114(3) . . ?
H82A C82 H82B 107.7 . . ?
C83 C82 H82A 108.8 . . ?
C83 C82 H82B 108.8 . . ?
C111 C83 C82 120(3) . . ?
C111 C83 C144 118(3) . . ?
C144 C83 C82 122(3) . . ?
C24 C84 C50 122(3) . . ?
C92 C84 C24 115(3) . . ?
C92 C84 C50 123(3) . . ?
C43 C85 C52 113(3) . . ?
C43 C85 H85A 108.9 . . ?
C43 C85 H85B 108.9 . . ?
C52 C85 H85A 108.9 . . ?
C52 C85 H85B 108.9 . . ?
H85A C85 H85B 107.7 . . ?
C23 C87 C114 123(2) . . ?
C67 C87 C23 118(2) . . ?
C67 C87 C114 118(2) . . ?
C48 C89 C73 113(3) . . ?
C48 C89 H89A 108.9 . . ?
C48 C89 H89B 108.9 . . ?
C73 C89 H89A 108.9 . . ?
C73 C89 H89B 108.9 . . ?
H89A C89 H89B 107.7 . . ?
C33 C90 C55 126(3) . . ?
C33 C90 C57 117(3) . . ?
C57 C90 C55 118(3) . . ?
N1 C91 H91A 109.5 . . ?
N1 C91 H91B 109.5 . . ?
N1 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C84 C92 H92 117.7 . . ?
C163 C92 C84 125(3) . . ?
C163 C92 H92 117.7 . . ?
C98 C93 H93 121.1 . . ?
C98 C93 C123 118(3) . . ?
C123 C93 H93 121.1 . . ?
C44 C94 C96 125(3) . . ?
C44 C94 C172 122(3) . . ?
C172 C94 C96 113(3) . . ?
C72 C95 C79 117(2) . . ?
C72 C95 C184 127(2) . . ?
C79 C95 C184 116(2) . . ?
C94 C96 H96A 108.2 . . ?
C94 C96 H96B 108.2 . . ?
C94 C96 C154 116(3) . . ?
H96A C96 H96B 107.4 . . ?
C154 C96 H96A 108.2 . . ?
C154 C96 H96B 108.2 . . ?
O35 C97 C165 113(3) . . ?
C107 C97 O35 122(3) . . ?
C107 C97 C165 125(4) . . ?
C93 C98 C110 113(2) . . ?
C99 C98 C93 123(2) . . ?
C99 C98 C110 123(2) . . ?
C4 C99 H99 120.9 . . ?
C98 C99 C4 118(3) . . ?
C98 C99 H99 120.9 . . ?
C102 C100 C185 119(2) . . ?
C112 C100 C102 123(3) . . ?
C112 C100 C185 118(2) . . ?
C180 C101 C103 109.9(7) . . ?
C180 C101 C194 109.2(7) . . ?
C180 C101 C196 109.3(7) . . ?
C194 C101 C103 109.7(7) . . ?
C196 C101 C103 109.5(7) . . ?
C196 C101 C194 109.1(7) . . ?
C100 C102 H102 119.2 . . ?
C100 C102 C133 122(3) . . ?
C133 C102 H102 119.2 . . ?
C17 C103 C101 121(2) . . ?
C118 C103 C17 117(2) . . ?
C118 C103 C101 122(2) . . ?
C21 C104 H10A 108.7 . . ?
C21 C104 H10B 108.7 . . ?
C28 C104 C21 114(3) . . ?
C28 C104 H10A 108.7 . . ?
C28 C104 H10B 108.7 . . ?
H10A C104 H10B 107.6 . . ?
C25 C105 C65 116(2) . . ?
C25 C105 C195 124(2) . . ?
C65 C105 C195 119(2) . . ?
C46 C106 H106 120.6 . . ?
C147 C106 C46 119(3) . . ?
C147 C106 H106 120.6 . . ?
C60 C107 C27 117(3) . . ?
C97 C107 C27 119(3) . . ?
C97 C107 C60 124(3) . . ?
C9 C108 H108 118.2 . . ?
C208 C108 C9 124(3) . . ?
C208 C108 H108 118.2 . . ?
C21 C109 H109 118.0 . . ?
C21 C109 C208 124(3) . . ?
C208 C109 H109 118.0 . . ?
C216 C110 C98 109.8(7) . . ?
C216 C110 C224 109.3(7) . . ?
C216 C110 C228 109.3(7) . . ?
C224 C110 C98 109.6(7) . . ?
C224 C110 C228 109.2(7) . . ?
C228 C110 C98 109.6(7) . . ?
C83 C111 H111 120.9 . . ?
C83 C111 C166 118(3) . . ?
C166 C111 H111 120.9 . . ?
C39 C112 H112 119.5 . . ?
C100 C112 C39 121(3) . . ?
C100 C112 H112 119.5 . . ?
N1 C113 H11A 109.5 . . ?
N1 C113 H11B 109.5 . . ?
N1 C113 H11C 109.5 . . ?
H11A C113 H11B 109.5 . . ?
H11A C113 H11C 109.5 . . ?
H11B C113 H11C 109.5 . . ?
C197 C114 C87 109.7(7) . . ?
C197 C114 C217 109.1(7) . . ?
C201 C114 C87 109.8(7) . . ?
C201 C114 C197 109.4(7) . . ?
C201 C114 C217 109.4(7) . . ?
C217 C114 C87 109.4(7) . . ?
C18 C115 C51 112(3) . . ?
C18 C115 H11D 109.3 . . ?
C18 C115 H11E 109.3 . . ?
C51 C115 H11D 109.3 . . ?
C51 C115 H11E 109.3 . . ?
H11D C115 H11E 108.0 . . ?
C12 C116 H11F 109.6 . . ?
C12 C116 H11G 109.6 . . ?
C30 C116 C12 110(2) . . ?
C30 C116 H11F 109.6 . . ?
C30 C116 H11G 109.6 . . ?
H11F C116 H11G 108.1 . . ?
C103 C118 H118 115.5 . . ?
C103 C118 C129 129(3) . . ?
C129 C118 H118 115.5 . . ?
C117 C119 H11H 106.5 . . ?
C117 C119 H11I 106.5 . . ?
H11H C119 H11I 106.5 . . ?
C162 C119 C117 123(3) . . ?
C162 C119 H11H 106.5 . . ?
C162 C119 H11I 106.5 . . ?
C5 C120 C76 121(3) . . ?
C11 C120 C5 117(3) . . ?
C11 C120 C76 122(3) . . ?
C62 C121 H12A 107.3 . . ?
C62 C121 H12B 107.3 . . ?
C62 C121 C130 120(3) . . ?
H12A C121 H12B 106.9 . . ?
C130 C121 H12A 107.3 . . ?
C130 C121 H12B 107.3 . . ?
C1 C123 C27 124(3) . . ?
C1 C123 C93 120(3) . . ?
C27 C123 C93 116(3) . . ?
C131 C125 C148 125(3) . . ?
C131 C125 C188 119(2) . . ?
C148 C125 C188 115(2) . . ?
C4 C126 C32 117(3) . . ?
C4 C126 H12C 108.1 . . ?
C4 C126 H12D 108.1 . . ?
C32 C126 H12C 108.1 . . ?
C32 C126 H12D 108.1 . . ?
H12C C126 H12D 107.3 . . ?
C32 C127 H127 119.4 . . ?
C170 C127 C32 121(3) . . ?
C170 C127 H127 119.4 . . ?
C144 C128 C8 124(3) . . ?
C152 C128 C8 113(3) . . ?
C152 C128 C144 121(3) . . ?
C2 C129 C31 122(3) . . ?
C2 C129 C118 113(3) . . ?
C118 C129 C31 126(3) . . ?
C121 C130 C182 120.1(19) . . ?
C142 C130 C121 117(2) . . ?
C142 C130 C182 121(2) . . ?
C53 C131 H131 118.3 . . ?
C125 C131 C53 123(3) . . ?
C125 C131 H131 118.3 . . ?
C86 C132 H13A 109.4 . . ?
C86 C132 H13B 109.4 . . ?
C53 C132 C86 111(3) . . ?
C53 C132 H13A 109.4 . . ?
C53 C132 H13B 109.4 . . ?
H13A C132 H13B 108.0 . . ?
C20 C133 C70 126(3) . . ?
C20 C133 C102 114(3) . . ?
C70 C133 C102 120(4) . . ?
C63 C135 C73 124(3) . . ?
C63 C135 H135 117.9 . . ?
C73 C135 H135 117.9 . . ?
O33 C136 C137 123(2) . . ?
O33 C136 C141 117(2) . . ?
C137 C136 C141 120.0 . . ?
C136 C137 C138 120.0 . . ?
C136 C137 C183 121(2) . . ?
C138 C137 C183 118(2) . . ?
C137 C138 H138 120.0 . . ?
C137 C138 C139 120.0 . . ?
C139 C138 H138 120.0 . . ?
C138 C139 C244 122.6(14) . . ?
C140 C139 C138 120.0 . . ?
C140 C139 C244 117.4(14) . . ?
C139 C140 H140 120.0 . . ?
C141 C140 C139 120.0 . . ?
C141 C140 H140 120.0 . . ?
C136 C141 C77 121(2) . . ?
C140 C141 C77 119(2) . . ?
C140 C141 C136 120.0 . . ?
C51 C142 H142 118.0 . . ?
C130 C142 C51 124(3) . . ?
C130 C142 H142 118.0 . . ?
C83 C144 O43 119(3) . . ?
C128 C144 O43 117(3) . . ?
C128 C144 C83 124(3) . . ?
C52 C145 H145 118.0 . . ?
C163 C145 C52 124(3) . . ?
C163 C145 H145 118.0 . . ?
C64 C147 C106 118(2) . . ?
C64 C147 C191 120(2) . . ?
C106 C147 C191 121(2) . . ?
C125 C148 H148 124.0 . . ?
C153 C148 C125 112(3) . . ?
C153 C148 H148 124.0 . . ?
C29 C149 H149 117.8 . . ?
C29 C149 C160 124(3) . . ?
C160 C149 H149 117.8 . . ?
H15A C151 H15B 107.6 . . ?
C153 C151 H15A 108.6 . . ?
C153 C151 H15B 108.6 . . ?
C153 C151 C158 115(3) . . ?
C158 C151 H15A 108.6 . . ?
C158 C151 H15B 108.6 . . ?
C128 C152 H152 123.1 . . ?
C128 C152 C166 114(3) . . ?
C166 C152 H152 123.1 . . ?
C61 C153 C148 118(3) . . ?
C61 C153 C151 131(3) . . ?
C151 C153 C148 111(3) . . ?
C155 C154 C96 115(2) . . ?
C155 C154 C159 120.0 . . ?
C159 C154 C96 125(2) . . ?
C154 C155 H155 120.0 . . ?
C154 C155 C156 120.0 . . ?
C156 C155 H155 120.0 . . ?
C155 C156 C157 120.0 . . ?
C155 C156 C167 125.0(13) . . ?
C157 C156 C167 114.9(13) . . ?
C156 C157 H157 120.0 . . ?
C158 C157 C156 120.0 . . ?
C158 C157 H157 120.0 . . ?
C157 C158 C151 121.5(19) . . ?
C157 C158 C159 120.0 . . ?
C159 C158 C151 118.5(19) . . ?
O39 C159 C154 117.9(19) . . ?
O39 C159 C158 122.0(19) . . ?
C158 C159 C154 120.0 . . ?
C149 C160 C161 116(2) . . ?
C149 C160 C210 126(2) . . ?
C161 C160 C210 118(2) . . ?
C38 C161 C160 125(3) . . ?
C38 C161 H161 117.5 . . ?
C160 C161 H161 117.5 . . ?
C5 C162 C54 118(3) . . ?
C5 C162 C119 121(3) . . ?
C54 C162 C119 120(3) . . ?
C92 C163 C178 126(2) . . ?
C145 C163 C92 117(2) . . ?
C145 C163 C178 116(2) . . ?
C165 C164 H164 121.6 . . ?
C168 C164 H164 121.6 . . ?
C168 C164 C165 117(3) . . ?
C97 C165 C164 116(3) . . ?
C97 C165 C183 130(4) . . ?
C164 C165 C183 114(3) . . ?
C111 C166 C152 125(2) . . ?
C111 C166 C242 120(2) . . ?
C152 C166 C242 115(2) . . ?
C257 C167 C156 109.5(7) . . ?
C260 C167 C156 109.6(7) . . ?
C260 C167 C257 109.3(7) . . ?
C262 C167 C156 109.3(7) . . ?
C262 C167 C257 109.5(7) . . ?
C262 C167 C260 109.6(7) . . ?
C60 C168 C229 111(2) . . ?
C164 C168 C60 126(2) . . ?
C164 C168 C229 122(2) . . ?
C172 C169 C213 112(2) . . ?
C173 C169 C172 122(3) . . ?
C173 C169 C213 124(2) . . ?
C74 C170 C189 119(2) . . ?
C127 C170 C74 120(2) . . ?
C127 C170 C189 120(2) . . ?
C94 C172 H172 122.6 . . ?
C169 C172 C94 115(3) . . ?
C169 C172 H172 122.6 . . ?
C69 C173 H173 117.6 . . ?
C169 C173 C69 125(3) . . ?
C169 C173 H173 117.6 . . ?
N2 C175 H17A 110.3 . . ?
N2 C175 H17B 110.3 . . ?
N2 C175 C176 107(3) . . ?
H17A C175 H17B 108.5 . . ?
C176 C175 H17A 110.3 . . ?
C176 C175 H17B 110.3 . . ?
N3 C176 C175 110(3) . . ?
N3 C176 H17C 109.6 . . ?
N3 C176 H17D 109.6 . . ?
C175 C176 H17C 109.6 . . ?
C175 C176 H17D 109.6 . . ?
H17C C176 H17D 108.1 . . ?
C214 C177 C171 109.7(7) . . ?
C241 C177 C171 109.3(7) . . ?
C241 C177 C214 109.4(7) . . ?
C246 C177 C171 109.6(7) . . ?
C246 C177 C214 109.2(7) . . ?
C246 C177 C241 109.6(7) . . ?
C202 C178 C163 109.7(7) . . ?
C202 C178 C218 109.2(7) . . ?
C202 C178 C221 109.3(7) . . ?
C218 C178 C163 109.7(7) . . ?
C218 C178 C221 109.2(7) . . ?
C221 C178 C163 109.7(7) . . ?
C200 C179 C81 109.9(7) . . ?
C200 C179 C231 109.3(7) . . ?
C200 C179 C258 109.3(7) . . ?
C231 C179 C81 109.5(7) . . ?
C258 C179 C81 109.6(7) . . ?
C258 C179 C231 109.3(7) . . ?
C101 C180 H18A 109.5 . . ?
C101 C180 H18B 109.5 . . ?
C101 C180 H18C 109.5 . . ?
H18A C180 H18B 109.5 . . ?
H18A C180 H18C 109.5 . . ?
H18B C180 H18C 109.5 . . ?
C187 C181 C56 109.6(7) . . ?
C187 C181 C198 109.3(7) . . ?
C193 C181 C56 109.6(7) . . ?
C193 C181 C187 109.5(7) . . ?
C193 C181 C198 109.2(7) . . ?
C198 C181 C56 109.6(7) . . ?
C240 C182 C130 109.4(7) . . ?
C240 C182 C247 109.3(7) . . ?
C247 C182 C130 109.7(7) . . ?
C254 C182 C130 109.7(7) . . ?
C254 C182 C240 109.5(7) . . ?
C254 C182 C247 109.2(7) . . ?
C137 C183 H18D 105.5 . . ?
C137 C183 H18E 105.5 . . ?
C165 C183 C137 127(3) . . ?
C165 C183 H18D 105.5 . . ?
C165 C183 H18E 105.5 . . ?
H18D C183 H18E 106.1 . . ?
C211 C184 C95 109.9(7) . . ?
C211 C184 C234 109.1(7) . . ?
C232 C184 C95 109.8(7) . . ?
C232 C184 C211 109.2(7) . . ?
C232 C184 C234 109.3(7) . . ?
C234 C184 C95 109.5(7) . . ?
C226 C185 C100 109.9(7) . . ?
C226 C185 C239 109.5(7) . . ?
C226 C185 C250 109.4(7) . . ?
C239 C185 C100 109.4(7) . . ?
C239 C185 C250 109.1(7) . . ?
C250 C185 C100 109.5(7) . . ?
C71 C186 H18F 109.5 . . ?
C71 C186 H18G 109.5 . . ?
C71 C186 H18H 109.5 . . ?
H18F C186 H18G 109.5 . . ?
H18F C186 H18H 109.5 . . ?
H18G C186 H18H 109.5 . . ?
C181 C187 H18I 109.5 . . ?
C181 C187 H18J 109.5 . . ?
C181 C187 H18K 109.5 . . ?
H18I C187 H18J 109.5 . . ?
H18I C187 H18K 109.5 . . ?
H18J C187 H18K 109.5 . . ?
C245 C188 C125 109.5(7) . . ?
C245 C188 C256 109.3(7) . . ?
C251 C188 C125 109.7(7) . . ?
C251 C188 C245 109.6(7) . . ?
C251 C188 C256 109.2(7) . . ?
C256 C188 C125 109.7(7) . . ?
C199 C189 C170 109.9(7) . . ?
C199 C189 C227 108.9(7) . . ?
C199 C189 C253 109.5(7) . . ?
C227 C189 C170 109.9(7) . . ?
C253 C189 C170 109.6(7) . . ?
C253 C189 C227 109.0(7) . . ?
H19A C190 H19B 109.5 . . ?
H19A C190 H19C 109.5 . . ?
H19B C190 H19C 109.5 . . ?
C205 C190 H19A 109.5 . . ?
C205 C190 H19B 109.5 . . ?
C205 C190 H19C 109.5 . . ?
C220 C191 C147 109.7(7) . . ?
C220 C191 C225 109.3(7) . . ?
C220 C191 C236 109.5(7) . . ?
C225 C191 C147 109.5(7) . . ?
C236 C191 C147 109.5(7) . . ?
C236 C191 C225 109.3(7) . . ?
C212 C192 C146 109.8(7) . . ?
C212 C192 C233 109.5(7) . . ?
C212 C192 C235 109.2(7) . . ?
C233 C192 C146 109.7(7) . . ?
C233 C192 C235 109.1(7) . . ?
C235 C192 C146 109.4(7) . . ?
C181 C193 H19D 109.5 . . ?
C181 C193 H19E 109.5 . . ?
C181 C193 H19F 109.5 . . ?
H19D C193 H19E 109.5 . . ?
H19D C193 H19F 109.5 . . ?
H19E C193 H19F 109.5 . . ?
C101 C194 H19G 109.5 . . ?
C101 C194 H19H 109.5 . . ?
C101 C194 H19I 109.5 . . ?
H19G C194 H19H 109.5 . . ?
H19G C194 H19I 109.5 . . ?
H19H C194 H19I 109.5 . . ?
C215 C195 C105 109.2(7) . . ?
C238 C195 C105 109.8(7) . . ?
C238 C195 C215 109.3(7) . . ?
C252 C195 C105 109.8(7) . . ?
C252 C195 C215 109.2(7) . . ?
C252 C195 C238 109.5(7) . . ?
C101 C196 H19J 109.5 . . ?
C101 C196 H19K 109.5 . . ?
C101 C196 H19L 109.5 . . ?
H19J C196 H19K 109.5 . . ?
H19J C196 H19L 109.5 . . ?
H19K C196 H19L 109.5 . . ?
C114 C197 H19M 109.5 . . ?
C114 C197 H19N 109.5 . . ?
C114 C197 H19O 109.5 . . ?
H19M C197 H19N 109.5 . . ?
H19M C197 H19O 109.5 . . ?
H19N C197 H19O 109.5 . . ?
C181 C198 H19P 109.5 . . ?
C181 C198 H19Q 109.5 . . ?
C181 C198 H19R 109.5 . . ?
H19P C198 H19Q 109.5 . . ?
H19P C198 H19R 109.5 . . ?
H19Q C198 H19R 109.5 . . ?
C189 C199 H19S 109.5 . . ?
C189 C199 H19T 109.5 . . ?
C189 C199 H19U 109.5 . . ?
H19S C199 H19T 109.5 . . ?
H19S C199 H19U 109.5 . . ?
H19T C199 H19U 109.5 . . ?
C179 C200 H20A 109.5 . . ?
C179 C200 H20B 109.5 . . ?
C179 C200 H20C 109.5 . . ?
H20A C200 H20B 109.5 . . ?
H20A C200 H20C 109.5 . . ?
H20B C200 H20C 109.5 . . ?
C114 C201 H20D 109.5 . . ?
C114 C201 H20E 109.5 . . ?
C114 C201 H20F 109.5 . . ?
H20D C201 H20E 109.5 . . ?
H20D C201 H20F 109.5 . . ?
H20E C201 H20F 109.5 . . ?
C178 C202 H20G 109.5 . . ?
C178 C202 H20H 109.5 . . ?
C178 C202 H20I 109.5 . . ?
H20G C202 H20H 109.5 . . ?
H20G C202 H20I 109.5 . . ?
H20H C202 H20I 109.5 . . ?
C71 C203 H20J 109.5 . . ?
C71 C203 H20K 109.5 . . ?
C71 C203 H20L 109.5 . . ?
H20J C203 H20K 109.5 . . ?
H20J C203 H20L 109.5 . . ?
H20K C203 H20L 109.5 . . ?
H20M C204 H20N 109.5 . . ?
H20M C204 H20O 109.5 . . ?
H20N C204 H20O 109.5 . . ?
C206 C204 H20M 109.5 . . ?
C206 C204 H20N 109.5 . . ?
C206 C204 H20O 109.5 . . ?
C190 C205 C174 109.9(7) . . ?
C190 C205 C259 109.0(7) . . ?
C255 C205 C174 110.2(7) . . ?
C255 C205 C190 109.5(7) . . ?
C255 C205 C259 109.2(7) . . ?
C259 C205 C174 109.1(7) . . ?
C204 C206 C208 109.8(7) . . ?
C204 C206 C223 109.6(7) . . ?
C204 C206 C269 109.3(7) . . ?
C223 C206 C208 109.7(7) . . ?
C223 C206 C269 109.1(7) . . ?
C269 C206 C208 109.4(7) . . ?
H20P C207 H20Q 109.5 . . ?
H20P C207 H20R 109.5 . . ?
H20Q C207 H20R 109.5 . . ?
C229 C207 H20P 109.5 . . ?
C229 C207 H20Q 109.5 . . ?
C229 C207 H20R 109.5 . . ?
C108 C208 C109 116(2) . . ?
C108 C208 C206 117(2) . . ?
C109 C208 C206 126(2) . . ?
C71 C209 H20S 109.5 . . ?
C71 C209 H20T 109.5 . . ?
C71 C209 H20U 109.5 . . ?
H20S C209 H20T 109.5 . . ?
H20S C209 H20U 109.5 . . ?
H20T C209 H20U 109.5 . . ?
C230 C210 C160 109.5(7) . . ?
C230 C210 C249 109.5(7) . . ?
C230 C210 C265 109.4(7) . . ?
C249 C210 C160 109.5(7) . . ?
C249 C210 C265 109.4(7) . . ?
C265 C210 C160 109.4(7) . . ?
C184 C211 H21A 109.5 . . ?
C184 C211 H21B 109.5 . . ?
C184 C211 H21C 109.5 . . ?
H21A C211 H21B 109.5 . . ?
H21A C211 H21C 109.5 . . ?
H21B C211 H21C 109.5 . . ?
C192 C212 H21D 109.5 . . ?
C192 C212 H21E 109.5 . . ?
C192 C212 H21F 109.5 . . ?
H21D C212 H21E 109.5 . . ?
H21D C212 H21F 109.5 . . ?
H21E C212 H21F 109.5 . . ?
C219 C213 C169 109.4(7) . . ?
C219 C213 C237 109.2(7) . . ?
C222 C213 C169 109.7(7) . . ?
C222 C213 C219 109.6(7) . . ?
C222 C213 C237 109.4(7) . . ?
C237 C213 C169 109.5(7) . . ?
C177 C214 H21G 109.5 . . ?
C177 C214 H21H 109.5 . . ?
C177 C214 H21I 109.5 . . ?
H21G C214 H21H 109.5 . . ?
H21G C214 H21I 109.5 . . ?
H21H C214 H21I 109.5 . . ?
C195 C215 H21J 109.5 . . ?
C195 C215 H21K 109.5 . . ?
C195 C215 H21L 109.5 . . ?
H21J C215 H21K 109.5 . . ?
H21J C215 H21L 109.5 . . ?
H21K C215 H21L 109.5 . . ?
C110 C216 H21M 109.5 . . ?
C110 C216 H21N 109.5 . . ?
C110 C216 H21O 109.5 . . ?
H21M C216 H21N 109.5 . . ?
H21M C216 H21O 109.5 . . ?
H21N C216 H21O 109.5 . . ?
C114 C217 H21P 109.5 . . ?
C114 C217 H21Q 109.5 . . ?
C114 C217 H21R 109.5 . . ?
H21P C217 H21Q 109.5 . . ?
H21P C217 H21R 109.5 . . ?
H21Q C217 H21R 109.5 . . ?
C178 C218 H21S 109.5 . . ?
C178 C218 H21T 109.5 . . ?
C178 C218 H21U 109.5 . . ?
H21S C218 H21T 109.5 . . ?
H21S C218 H21U 109.5 . . ?
H21T C218 H21U 109.5 . . ?
C213 C219 H21V 109.5 . . ?
C213 C219 H21W 109.5 . . ?
C213 C219 H21X 109.5 . . ?
H21V C219 H21W 109.5 . . ?
H21V C219 H21X 109.5 . . ?
H21W C219 H21X 109.5 . . ?
C191 C220 H22A 109.5 . . ?
C191 C220 H22B 109.5 . . ?
C191 C220 H22C 109.5 . . ?
H22A C220 H22B 109.5 . . ?
H22A C220 H22C 109.5 . . ?
H22B C220 H22C 109.5 . . ?
C178 C221 H22D 109.5 . . ?
C178 C221 H22E 109.5 . . ?
C178 C221 H22F 109.5 . . ?
H22D C221 H22E 109.5 . . ?
H22D C221 H22F 109.5 . . ?
H22E C221 H22F 109.5 . . ?
C213 C222 H22G 109.5 . . ?
C213 C222 H22H 109.5 . . ?
C213 C222 H22I 109.5 . . ?
H22G C222 H22H 109.5 . . ?
H22G C222 H22I 109.5 . . ?
H22H C222 H22I 109.5 . . ?
C206 C223 H22J 109.5 . . ?
C206 C223 H22K 109.5 . . ?
C206 C223 H22L 109.5 . . ?
H22J C223 H22K 109.5 . . ?
H22J C223 H22L 109.5 . . ?
H22K C223 H22L 109.5 . . ?
C110 C224 H22M 109.5 . . ?
C110 C224 H22N 109.5 . . ?
C110 C224 H22O 109.5 . . ?
H22M C224 H22N 109.5 . . ?
H22M C224 H22O 109.5 . . ?
H22N C224 H22O 109.5 . . ?
C191 C225 H22P 109.5 . . ?
C191 C225 H22Q 109.5 . . ?
C191 C225 H22R 109.5 . . ?
H22P C225 H22Q 109.5 . . ?
H22P C225 H22R 109.5 . . ?
H22Q C225 H22R 109.5 . . ?
C185 C226 H22S 109.5 . . ?
C185 C226 H22T 109.5 . . ?
C185 C226 H22U 109.5 . . ?
H22S C226 H22T 109.5 . . ?
H22S C226 H22U 109.5 . . ?
H22T C226 H22U 109.5 . . ?
C189 C227 H22V 109.5 . . ?
C189 C227 H22W 109.5 . . ?
C189 C227 H22X 109.5 . . ?
H22V C227 H22W 109.5 . . ?
H22V C227 H22X 109.5 . . ?
H22W C227 H22X 109.5 . . ?
C110 C228 H22Y 109.5 . . ?
C110 C228 H 109.5 . . ?
C110 C228 HA 109.5 . . ?
H22Y C228 H 109.5 . . ?
H22Y C228 HA 109.5 . . ?
H C228 HA 109.5 . . ?
C207 C229 C168 109.6(7) . . ?
C261 C229 C168 109.5(7) . . ?
C261 C229 C207 109.3(7) . . ?
C261 C229 C264 109.5(7) . . ?
C264 C229 C168 109.5(7) . . ?
C264 C229 C207 109.3(7) . . ?
C210 C230 H23A 109.5 . . ?
C210 C230 H23B 109.5 . . ?
C210 C230 H23C 109.5 . . ?
H23A C230 H23B 109.5 . . ?
H23A C230 H23C 109.5 . . ?
H23B C230 H23C 109.5 . . ?
C179 C231 H23D 109.5 . . ?
C179 C231 H23E 109.5 . . ?
C179 C231 H23F 109.5 . . ?
H23D C231 H23E 109.5 . . ?
H23D C231 H23F 109.5 . . ?
H23E C231 H23F 109.5 . . ?
C184 C232 H23G 109.5 . . ?
C184 C232 H23H 109.5 . . ?
C184 C232 H23I 109.5 . . ?
H23G C232 H23H 109.5 . . ?
H23G C232 H23I 109.5 . . ?
H23H C232 H23I 109.5 . . ?
C192 C233 H23J 109.5 . . ?
C192 C233 H23K 109.5 . . ?
C192 C233 H23L 109.5 . . ?
H23J C233 H23K 109.5 . . ?
H23J C233 H23L 109.5 . . ?
H23K C233 H23L 109.5 . . ?
C184 C234 H23M 109.5 . . ?
C184 C234 H23N 109.5 . . ?
C184 C234 H23O 109.5 . . ?
H23M C234 H23N 109.5 . . ?
H23M C234 H23O 109.5 . . ?
H23N C234 H23O 109.5 . . ?
C192 C235 H23P 109.5 . . ?
C192 C235 H23Q 109.5 . . ?
C192 C235 H23R 109.5 . . ?
H23P C235 H23Q 109.5 . . ?
H23P C235 H23R 109.5 . . ?
H23Q C235 H23R 109.5 . . ?
C191 C236 H23S 109.5 . . ?
C191 C236 H23T 109.5 . . ?
C191 C236 H23U 109.5 . . ?
H23S C236 H23T 109.5 . . ?
H23S C236 H23U 109.5 . . ?
H23T C236 H23U 109.5 . . ?
C213 C237 H23V 109.5 . . ?
C213 C237 H23W 109.5 . . ?
C213 C237 H23X 109.5 . . ?
H23V C237 H23W 109.5 . . ?
H23V C237 H23X 109.5 . . ?
H23W C237 H23X 109.5 . . ?
C195 C238 H23Y 109.5 . . ?
C195 C238 HB 109.5 . . ?
C195 C238 HC 109.5 . . ?
H23Y C238 HB 109.5 . . ?
H23Y C238 HC 109.5 . . ?
HB C238 HC 109.5 . . ?
C185 C239 H23Z 109.5 . . ?
C185 C239 HD 109.5 . . ?
C185 C239 HE 109.5 . . ?
H23Z C239 HD 109.5 . . ?
H23Z C239 HE 109.5 . . ?
HD C239 HE 109.5 . . ?
C182 C240 H24A 109.5 . . ?
C182 C240 H24B 109.5 . . ?
C182 C240 H24C 109.5 . . ?
H24A C240 H24B 109.5 . . ?
H24A C240 H24C 109.5 . . ?
H24B C240 H24C 109.5 . . ?
C177 C241 H24D 109.5 . . ?
C177 C241 H24E 109.5 . . ?
C177 C241 H24F 109.5 . . ?
H24D C241 H24E 109.5 . . ?
H24D C241 H24F 109.5 . . ?
H24E C241 H24F 109.5 . . ?
C266 C242 C166 109.8(7) . . ?
C266 C242 C267 109.5(7) . . ?
C266 C242 C268 109.2(7) . . ?
C267 C242 C166 109.7(7) . . ?
C267 C242 C268 109.1(7) . . ?
C268 C242 C166 109.6(7) . . ?
H24G C243 H24H 109.5 . . ?
H24G C243 H24I 109.5 . . ?
H24H C243 H24I 109.5 . . ?
C244 C243 H24G 109.5 . . ?
C244 C243 H24H 109.5 . . ?
C244 C243 H24I 109.5 . . ?
C243 C244 C139 109.3(7) . . ?
C243 C244 C248 109.7(7) . . ?
C243 C244 C263 109.4(7) . . ?
C248 C244 C139 109.6(7) . . ?
C248 C244 C263 109.3(7) . . ?
C263 C244 C139 109.5(7) . . ?
C188 C245 H24J 109.5 . . ?
C188 C245 H24K 109.5 . . ?
C188 C245 H24L 109.5 . . ?
H24J C245 H24K 109.5 . . ?
H24J C245 H24L 109.5 . . ?
H24K C245 H24L 109.5 . . ?
C177 C246 H24M 109.5 . . ?
C177 C246 H24N 109.5 . . ?
C177 C246 H24O 109.5 . . ?
H24M C246 H24N 109.5 . . ?
H24M C246 H24O 109.5 . . ?
H24N C246 H24O 109.5 . . ?
C182 C247 H24P 109.5 . . ?
C182 C247 H24Q 109.5 . . ?
C182 C247 H24R 109.5 . . ?
H24P C247 H24Q 109.5 . . ?
H24P C247 H24R 109.5 . . ?
H24Q C247 H24R 109.5 . . ?
C244 C248 H24S 109.5 . . ?
C244 C248 H24T 109.5 . . ?
C244 C248 H24U 109.5 . . ?
H24S C248 H24T 109.5 . . ?
H24S C248 H24U 109.5 . . ?
H24T C248 H24U 109.5 . . ?
C210 C249 H24V 109.5 . . ?
C210 C249 H24W 109.5 . . ?
C210 C249 H24X 109.5 . . ?
H24V C249 H24W 109.5 . . ?
H24V C249 H24X 109.5 . . ?
H24W C249 H24X 109.5 . . ?
C185 C250 H25A 109.5 . . ?
C185 C250 H25B 109.5 . . ?
C185 C250 H25C 109.5 . . ?
H25A C250 H25B 109.5 . . ?
H25A C250 H25C 109.5 . . ?
H25B C250 H25C 109.5 . . ?
C188 C251 H25D 109.5 . . ?
C188 C251 H25E 109.5 . . ?
C188 C251 H25F 109.5 . . ?
H25D C251 H25E 109.5 . . ?
H25D C251 H25F 109.5 . . ?
H25E C251 H25F 109.5 . . ?
C195 C252 H25G 109.5 . . ?
C195 C252 H25H 109.5 . . ?
C195 C252 H25I 109.5 . . ?
H25G C252 H25H 109.5 . . ?
H25G C252 H25I 109.5 . . ?
H25H C252 H25I 109.5 . . ?
C189 C253 H25J 109.5 . . ?
C189 C253 H25K 109.5 . . ?
C189 C253 H25L 109.5 . . ?
H25J C253 H25K 109.5 . . ?
H25J C253 H25L 109.5 . . ?
H25K C253 H25L 109.5 . . ?
C182 C254 H25M 109.5 . . ?
C182 C254 H25N 109.5 . . ?
C182 C254 H25O 109.5 . . ?
H25M C254 H25N 109.5 . . ?
H25M C254 H25O 109.5 . . ?
H25N C254 H25O 109.5 . . ?
C205 C255 H25P 109.5 . . ?
C205 C255 H25Q 109.5 . . ?
C205 C255 H25R 109.5 . . ?
H25P C255 H25Q 109.5 . . ?
H25P C255 H25R 109.5 . . ?
H25Q C255 H25R 109.5 . . ?
C188 C256 H25S 109.5 . . ?
C188 C256 H25T 109.5 . . ?
C188 C256 H25U 109.5 . . ?
H25S C256 H25T 109.5 . . ?
H25S C256 H25U 109.5 . . ?
H25T C256 H25U 109.5 . . ?
C167 C257 H25V 109.5 . . ?
C167 C257 H25W 109.5 . . ?
C167 C257 H25X 109.5 . . ?
H25V C257 H25W 109.5 . . ?
H25V C257 H25X 109.5 . . ?
H25W C257 H25X 109.5 . . ?
C179 C258 H25Y 109.5 . . ?
C179 C258 HF 109.5 . . ?
C179 C258 HG 109.5 . . ?
H25Y C258 HF 109.5 . . ?
H25Y C258 HG 109.5 . . ?
HF C258 HG 109.5 . . ?
C205 C259 H25Z 109.5 . . ?
C205 C259 HH 109.5 . . ?
C205 C259 HI 109.5 . . ?
H25Z C259 HH 109.5 . . ?
H25Z C259 HI 109.5 . . ?
HH C259 HI 109.5 . . ?
C167 C260 H26A 109.5 . . ?
C167 C260 H26B 109.5 . . ?
C167 C260 H26C 109.5 . . ?
H26A C260 H26B 109.5 . . ?
H26A C260 H26C 109.5 . . ?
H26B C260 H26C 109.5 . . ?
C229 C261 H26D 109.5 . . ?
C229 C261 H26E 109.5 . . ?
C229 C261 H26F 109.5 . . ?
H26D C261 H26E 109.5 . . ?
H26D C261 H26F 109.5 . . ?
H26E C261 H26F 109.5 . . ?
C167 C262 H26G 109.5 . . ?
C167 C262 H26H 109.5 . . ?
C167 C262 H26I 109.5 . . ?
H26G C262 H26H 109.5 . . ?
H26G C262 H26I 109.5 . . ?
H26H C262 H26I 109.5 . . ?
C244 C263 H26J 109.5 . . ?
C244 C263 H26K 109.5 . . ?
C244 C263 H26L 109.5 . . ?
H26J C263 H26K 109.5 . . ?
H26J C263 H26L 109.5 . . ?
H26K C263 H26L 109.5 . . ?
C229 C264 H26M 109.5 . . ?
C229 C264 H26N 109.5 . . ?
C229 C264 H26O 109.5 . . ?
H26M C264 H26N 109.5 . . ?
H26M C264 H26O 109.5 . . ?
H26N C264 H26O 109.5 . . ?
C210 C265 H26P 109.5 . . ?
C210 C265 H26Q 109.5 . . ?
C210 C265 H26R 109.5 . . ?
H26P C265 H26Q 109.5 . . ?
H26P C265 H26R 109.5 . . ?
H26Q C265 H26R 109.5 . . ?
C242 C266 H26S 109.5 . . ?
C242 C266 H26T 109.5 . . ?
C242 C266 H26U 109.5 . . ?
H26S C266 H26T 109.5 . . ?
H26S C266 H26U 109.5 . . ?
H26T C266 H26U 109.5 . . ?
C242 C267 H26V 109.5 . . ?
C242 C267 H26W 109.5 . . ?
C242 C267 H26X 109.5 . . ?
H26V C267 H26W 109.5 . . ?
H26V C267 H26X 109.5 . . ?
H26W C267 H26X 109.5 . . ?
C242 C268 H26Y 109.5 . . ?
C242 C268 HJ 109.5 . . ?
C242 C268 HK 109.5 . . ?
H26Y C268 HJ 109.5 . . ?
H26Y C268 HK 109.5 . . ?
HJ C268 HK 109.5 . . ?
C206 C269 H26Z 109.5 . . ?
C206 C269 HL 109.5 . . ?
C206 C269 HM 109.5 . . ?
H26Z C269 HL 109.5 . . ?
H26Z C269 HM 109.5 . . ?
HL C269 HM 109.5 . . ?

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
Bi1 O23 C1 C4 -85(3) . . . . ?
Bi1 O23 C1 C123 100(3) . . . . ?
Bi1 O28 C16 C32 73(3) . . . . ?
Bi1 O28 C16 C37 -118(2) . . . . ?
Bi3 O15 C2 C18 97(3) . . . . ?
Bi3 O15 C2 C129 -88(3) . . . . ?
Bi3 O22 C22 C51 -89(3) . . . . ?
Bi3 O22 C22 C62 89(4) . . . . ?
Bi3 O29 C13 N1 -60(6) . . . . ?
Bi4 O16 C3 C7 -100(3) . . . . ?
Bi4 O16 C3 C45 85(3) . . . . ?
Bi4 O21 C33 C28 -47(4) . . . . ?
Bi4 O21 C33 C90 138(2) . . . . ?
Bi6 O21 C33 C28 92(3) . . . . ?
Bi6 O21 C33 C90 -83(3) . . . . ?
Bi6 O28 C16 C32 -109.9(19) . . . . ?
Bi6 O28 C16 C37 59(2) . . . . ?
Bi6 O31 C19 C9 90(2) . . . . ?
Bi6 O31 C19 C21 -84(2) . . . . ?
Bi7 O12 C14 C124 -90.7(19) . . . . ?
Bi7 O12 C14 C86 84.8(18) . . . . ?
Bi7 O18 C61 C53 -93(2) . . . . ?
Bi7 O18 C61 C153 83(2) . . . . ?
Bi8 O2 C6 C30 -104(3) . . . . ?
Bi8 O2 C6 C73 77(3) . . . . ?
Bi8 O7 C59 C46 86(3) . . . . ?
Bi8 O7 C59 C48 -93(3) . . . . ?
Bi8 O16 C3 C7 86(3) . . . . ?
Bi8 O16 C3 C45 -90(3) . . . . ?
Bi8 O22 C22 C51 109(3) . . . . ?
Bi8 O22 C22 C62 -72(3) . . . . ?
Bi9 O2 C6 C30 94(3) . . . . ?
Bi9 O2 C6 C73 -86(4) . . . . ?
Bi9 O19 C26 C12 -92(4) . . . . ?
Bi9 O19 C26 C43 88(3) . . . . ?
Bi10 O14 C5 C120 105(3) . . . . ?
Bi10 O14 C5 C162 -73(3) . . . . ?
Bi10 O27 C78 C34 -134.9(15) . . . . ?
Bi10 O27 C78 C117 37(3) . . . . ?
Bi11 O32 C15 C40 140(3) . . . . ?
Bi11 O32 C15 C49 -48(5) . . . . ?
Bi11 O40 C44 C69 90(3) . . . . ?
Bi11 O40 C44 C94 -92(4) . . . . ?
Bi11 O42 C24 Bi15 111(4) . . . . ?
Bi11 O42 C24 C52 -155(3) . . . . ?
Bi11 O42 C24 C84 16(5) . . . . ?
Bi12 O35 C97 C107 -66(5) . . . . ?
Bi12 O35 C97 C165 114(3) . . . . ?
Bi12 O39 C159 C154 98.9(19) . . . . ?
Bi12 O39 C159 C158 -84(2) . . . . ?
Bi13 O7 C59 C46 -85(3) . . . . ?
Bi13 O7 C59 C48 95(3) . . . . ?
Bi13 O26 C20 C39 -89(3) . . . . ?
Bi13 O26 C20 C133 89(4) . . . . ?
Bi14 O27 C78 C34 86.3(18) . . . . ?
Bi14 O27 C78 C117 -102.3(17) . . . . ?
Bi14 O33 C136 C137 -121(2) . . . . ?
Bi14 O33 C136 C141 64(3) . . . . ?
Bi15 O15 C2 C18 -97(3) . . . . ?
Bi15 O15 C2 C129 78(3) . . . . ?
Bi15 O19 C26 C12 104(3) . . . . ?
Bi15 O19 C26 C43 -75(3) . . . . ?
Bi15 O32 C15 C40 -87(3) . . . . ?
Bi15 O32 C15 C49 85(3) . . . . ?
Bi15 O42 C24 C52 95(3) . . . . ?
Bi15 O42 C24 C84 -95(3) . . . . ?
Bi15 C24 C52 C85 52(3) . . . . ?
Bi15 C24 C52 C145 -124(3) . . . . ?
Bi15 C24 C84 C50 -50(4) . . . . ?
Bi15 C24 C84 C92 124(3) . . . . ?
Bi16 O25 C42 C75 91(2) . . . . ?
Bi16 O25 C42 C80 -100.2(19) . . . . ?
Bi16 N2 C175 C176 -47(3) . . . . ?
Bi16 N3 C176 C175 -40(3) . . . . ?
Bi17 O36 C10 C29 98(3) . . . . ?
Bi17 O36 C10 C38 -93(3) . . . . ?
Bi17 O43 C144 C83 -93(3) . . . . ?
Bi17 O43 C144 C128 92(3) . . . . ?
Bi18 O12 C14 C124 94.6(14) . . . . ?
Bi18 O12 C14 C86 -90.0(15) . . . . ?
Bi18 O25 C42 C75 -84(2) . . . . ?
Bi18 O25 C42 C80 84(2) . . . . ?
Bi18 O26 C20 C39 106(3) . . . . ?
Bi18 O26 C20 C133 -76(4) . . . . ?
Bi18 O36 C10 C29 -74(4) . . . . ?
Bi18 O36 C10 C38 95(4) . . . . ?
Bi19 O23 C1 C4 91(3) . . . . ?
Bi19 O23 C1 C123 -84(3) . . . . ?
Bi19 O33 C136 C137 76(2) . . . . ?
Bi19 O33 C136 C141 -98.9(18) . . . . ?
Bi19 O35 C97 C107 90(4) . . . . ?
Bi19 O35 C97 C165 -90(3) . . . . ?
Bi20 O18 C61 C53 91.7(14) . . . . ?
Bi20 O18 C61 C153 -92.4(17) . . . . ?
Bi20 O39 C159 C154 -85(2) . . . . ?
Bi20 O39 C159 C158 92(2) . . . . ?
Bi20 O40 C44 C69 -93(3) . . . . ?
Bi20 O40 C44 C94 84(4) . . . . ?
Bi20 O43 C144 C83 61(4) . . . . ?
Bi20 O43 C144 C128 -114(3) . . . . ?
O2 C6 C30 C47 176(3) . . . . ?
O2 C6 C30 C116 -6(4) . . . . ?
O2 C6 C73 C89 5(5) . . . . ?
O2 C6 C73 C135 -177(3) . . . . ?
O12 C14 C124 C134 175.4(19) . . . . ?
O12 C14 C124 C36 -15(3) . . . . ?
O12 C14 C86 C150 -175.5(19) . . . . ?
O12 C14 C86 C132 2(3) . . . . ?
O14 C5 C120 C11 180(3) . . . . ?
O14 C5 C120 C76 6(5) . . . . ?
O14 C5 C162 C54 -179(3) . . . . ?
O14 C5 C162 C119 -4(5) . . . . ?
O15 C2 C18 C17 177(3) . . . . ?
O15 C2 C18 C115 -9(4) . . . . ?
O15 C2 C129 C31 6(5) . . . . ?
O15 C2 C129 C118 -175(3) . . . . ?
O16 C3 C7 C25 179(3) . . . . ?
O16 C3 C7 C58 -1(5) . . . . ?
O16 C3 C45 C35 1(4) . . . . ?
O16 C3 C45 C65 179(3) . . . . ?
O18 C61 C153 C148 -176(2) . . . . ?
O18 C61 C153 C151 10(4) . . . . ?
O19 C26 C43 C67 172(3) . . . . ?
O19 C26 C43 C85 -9(5) . . . . ?
O21 C33 C90 C55 -10(4) . . . . ?
O21 C33 C90 C57 173(2) . . . . ?
O22 C22 C51 C115 15(4) . . . . ?
O22 C22 C51 C142 -170(3) . . . . ?
O22 C22 C62 C58 -10(5) . . . . ?
O22 C22 C62 C121 173(3) . . . . ?
O23 C1 C4 C99 -174(3) . . . . ?
O23 C1 C4 C126 2(4) . . . . ?
O23 C1 C123 C27 -5(5) . . . . ?
O23 C1 C123 C93 176(3) . . . . ?
O25 C42 C75 C36 -9(3) . . . . ?
O25 C42 C75 C88 168(2) . . . . ?
O25 C42 C80 C143 -169(2) . . . . ?
O25 C42 C80 C70 15(3) . . . . ?
O26 C20 C39 C68 -4(5) . . . . ?
O26 C20 C39 C112 180(3) . . . . ?
O26 C20 C133 C70 4(6) . . . . ?
O26 C20 C133 C102 178(3) . . . . ?
O27 C78 C34 C77 -13(2) . . . . ?
O27 C78 C34 C66 171(2) . . . . ?
O27 C78 C117 C122 -172(2) . . . . ?
O27 C78 C117 C119 19(2) . . . . ?
O28 C16 C32 C126 -17(3) . . . . ?
O28 C16 C32 C127 167(3) . . . . ?
O28 C16 C37 C55 22(3) . . . . ?
O28 C16 C37 C74 -169(3) . . . . ?
O31 C19 C21 C104 4(3) . . . . ?
O31 C19 C21 C109 177(2) . . . . ?
O32 C15 C40 C31 -10(5) . . . . ?
O32 C15 C40 C79 170(3) . . . . ?
O32 C15 C49 C50 6(4) . . . . ?
O32 C15 C49 C72 -175(3) . . . . ?
O33 C136 C137 C138 -175(2) . . . . ?
O33 C136 C137 C183 12(3) . . . . ?
O33 C136 C141 C77 -5(3) . . . . ?
O33 C136 C141 C140 176(2) . . . . ?
O35 C97 C107 C27 -3(5) . . . . ?
O35 C97 C107 C60 -180(3) . . . . ?
O35 C97 C165 C164 174(3) . . . . ?
O35 C97 C165 C183 3(6) . . . . ?
O36 C10 C29 C68 -10(5) . . . . ?
O36 C10 C29 C149 174(3) . . . . ?
O36 C10 C38 C8 18(5) . . . . ?
O36 C10 C38 C161 -175(3) . . . . ?
O37 Mo1 O38 Bi10 175.7(14) . . . 2_665 ?
O37 Mo1 O41 Bi10 56.3(15) . . . . ?
O38 Mo1 O37 Bi2 95.5(13) . . . . ?
O38 Mo1 O41 Bi10 -64.9(15) . . . . ?
O40 C44 C69 C82 -8(5) . . . . ?
O40 C44 C69 C173 176(3) . . . . ?
O40 C44 C94 C96 8(5) . . . . ?
O40 C44 C94 C172 -177(3) . . . . ?
O41 Mo1 O37 Bi2 -30.5(16) . . . . ?
O41 Mo1 O38 Bi10 -60.9(18) . . . 2_665 ?
O42 C24 C52 C85 -2(5) . . . . ?
O42 C24 C52 C145 -178(3) . . . . ?
O42 C24 C84 C50 5(5) . . . . ?
O42 C24 C84 C92 179(3) . . . . ?
O45 Mo1 O37 Bi2 -146.3(13) . . . . ?
O45 Mo1 O38 Bi10 56.2(18) . . . 2_665 ?
O45 Mo1 O41 Bi10 175.6(13) . . . . ?
N2 C175 C176 N3 56(4) . . . . ?
C1 C4 C99 C98 -3(5) . . . . ?
C1 C4 C126 C32 126(3) . . . . ?
C2 C18 C115 C51 -98(4) . . . . ?
C3 C7 C25 C105 3(5) . . . . ?
C3 C7 C58 C62 -98(4) . . . . ?
C3 C45 C65 C105 1(5) . . . . ?
C4 C1 C123 C27 180(3) . . . . ?
C4 C1 C123 C93 0(5) . . . . ?
C6 C30 C47 C63 4(5) . . . . ?
C6 C30 C116 C12 -98(3) . . . . ?
C6 C73 C89 C48 -92(4) . . . . ?
C6 C73 C135 C63 -1(5) . . . . ?
C7 C3 C45 C35 -175(3) . . . . ?
C7 C3 C45 C65 3(4) . . . . ?
C7 C25 C105 C65 1(4) . . . . ?
C7 C25 C105 C195 -178(2) . . . . ?
C7 C58 C62 C22 96(4) . . . . ?
C7 C58 C62 C121 -87(4) . . . . ?
C8 C38 C161 C160 175(3) . . . . ?
C8 C128 C144 O43 -16(5) . . . . ?
C8 C128 C144 C83 170(3) . . . . ?
C8 C128 C152 C166 -170(3) . . . . ?
C9 C19 C21 C104 -170(3) . . . . ?
C9 C19 C21 C109 2.8(17) . . . . ?
C9 C76 C120 C5 129(3) . . . . ?
C9 C76 C120 C11 -44(4) . . . . ?
C9 C108 C208 C109 2(4) . . . . ?
C9 C108 C208 C206 170(2) . . . . ?
C10 C29 C68 C39 101(4) . . . . ?
C10 C29 C149 C160 -7(5) . . . . ?
C10 C38 C161 C160 10(5) . . . . ?
C11 C56 C181 C187 70(2) . . . . ?
C11 C56 C181 C193 -170(2) . . . . ?
C11 C56 C181 C198 -50(3) . . . . ?
C12 C23 C87 C67 -8(4) . . . . ?
C12 C23 C87 C114 177(2) . . . . ?
C12 C26 C43 C67 -8(5) . . . . ?
C12 C26 C43 C85 172(3) . . . . ?
C14 C124 C134 C146 0.0 . . . . ?
C14 C124 C36 C75 -93(3) . . . . ?
C14 C86 C132 C53 -98(3) . . . . ?
C124 C14 C86 C150 0.0 . . . . ?
C124 C14 C86 C132 177(2) . . . . ?
C124 C134 C146 C150 0.0 . . . . ?
C124 C134 C146 C192 -178.7(13) . . . . ?
C124 C36 C75 C42 98(3) . . . . ?
C124 C36 C75 C88 -79(3) . . . . ?
C134 C124 C36 C75 77(3) . . . . ?
C134 C146 C150 C86 0.0 . . . . ?
C134 C146 C192 C212 67.4(16) . . . . ?
C134 C146 C192 C233 -172.1(16) . . . . ?
C134 C146 C192 C235 -52.5(16) . . . . ?
C146 C150 C86 C14 0.0 . . . . ?
C146 C150 C86 C132 -178(2) . . . . ?
C150 C146 C192 C212 -111.2(16) . . . . ?
C150 C146 C192 C233 9.2(16) . . . . ?
C150 C146 C192 C235 128.9(16) . . . . ?
C150 C86 C132 C53 79(3) . . . . ?
C86 C14 C124 C134 0.0 . . . . ?
C86 C14 C124 C36 170(2) . . . . ?
C15 C40 C79 C95 1(5) . . . . ?
C15 C49 C50 C84 -95(4) . . . . ?
C15 C49 C72 C95 10(5) . . . . ?
C16 C32 C126 C4 -90(3) . . . . ?
C16 C32 C127 C170 4(3) . . . . ?
C16 C37 C55 C90 -100(3) . . . . ?
C16 C37 C74 C170 0(3) . . . . ?
C17 C18 C115 C51 76(4) . . . . ?
C17 C103 C118 C129 4(5) . . . . ?
C18 C2 C129 C31 -180(3) . . . . ?
C18 C2 C129 C118 -1(5) . . . . ?
C18 C17 C103 C101 -173(2) . . . . ?
C18 C17 C103 C118 -2(5) . . . . ?
C19 C9 C76 C120 -68(3) . . . . ?
C19 C9 C108 C208 0(4) . . . . ?
C19 C21 C104 C28 86(3) . . . . ?
C19 C21 C109 C208 -1(4) . . . . ?
C20 C39 C68 C29 -95(4) . . . . ?
C20 C39 C112 C100 3(6) . . . . ?
C21 C109 C208 C108 -1(4) . . . . ?
C21 C109 C208 C206 -168(2) . . . . ?
C22 C51 C115 C18 90(4) . . . . ?
C22 C51 C142 C130 -1(5) . . . . ?
C22 C62 C121 C130 -5(5) . . . . ?
C23 C12 C26 O19 -171(3) . . . . ?
C23 C12 C26 C43 9(5) . . . . ?
C23 C12 C116 C30 -83(3) . . . . ?
C23 C87 C114 C197 -135(3) . . . . ?
C23 C87 C114 C201 -15(3) . . . . ?
C23 C87 C114 C217 106(3) . . . . ?
C24 C52 C85 C43 -100(4) . . . . ?
C24 C52 C145 C163 -6(5) . . . . ?
C24 C84 C92 C163 5(5) . . . . ?
C25 C7 C58 C62 82(4) . . . . ?
C25 C105 C195 C215 -134(3) . . . . ?
C25 C105 C195 C238 -14(3) . . . . ?
C25 C105 C195 C252 107(3) . . . . ?
C26 C12 C23 C87 -1(5) . . . . ?
C26 C12 C116 C30 93(4) . . . . ?
C26 C43 C67 C87 -1(5) . . . . ?
C26 C43 C85 C52 97(4) . . . . ?
C28 C33 C90 C55 175(3) . . . . ?
C28 C33 C90 C57 -3(5) . . . . ?
C28 C41 C81 C57 -8(5) . . . . ?
C28 C41 C81 C179 171(3) . . . . ?
C29 C10 C38 C8 -173(3) . . . . ?
C29 C10 C38 C161 -6(5) . . . . ?
C29 C149 C160 C161 10(5) . . . . ?
C29 C149 C160 C210 178(3) . . . . ?
C30 C6 C73 C89 -175(3) . . . . ?
C30 C6 C73 C135 3(5) . . . . ?
C30 C47 C63 C71 178(2) . . . . ?
C30 C47 C63 C135 -2(4) . . . . ?
C31 C40 C79 C95 -180(3) . . . . ?
C32 C16 C37 C55 -168(2) . . . . ?
C32 C16 C37 C74 0.6(18) . . . . ?
C32 C127 C170 C74 -4(4) . . . . ?
C32 C127 C170 C189 177(2) . . . . ?
C33 C28 C41 C81 8(5) . . . . ?
C33 C28 C104 C21 -101(4) . . . . ?
C35 C45 C65 C105 179(3) . . . . ?
C35 C46 C59 O7 -1(5) . . . . ?
C35 C46 C59 C48 179(3) . . . . ?
C35 C46 C106 C147 179(3) . . . . ?
C36 C124 C134 C146 -171(2) . . . . ?
C36 C75 C88 C174 177(3) . . . . ?
C37 C16 C32 C126 173(2) . . . . ?
C37 C16 C32 C127 -2.2(17) . . . . ?
C37 C55 C90 C33 102(4) . . . . ?
C37 C55 C90 C57 -80(4) . . . . ?
C37 C74 C170 C127 2(4) . . . . ?
C37 C74 C170 C189 -179.2(19) . . . . ?
C38 C8 C128 C144 -98(4) . . . . ?
C38 C8 C128 C152 68(4) . . . . ?
C38 C10 C29 C68 -179(3) . . . . ?
C38 C10 C29 C149 5(5) . . . . ?
C39 C20 C133 C70 -179(4) . . . . ?
C39 C20 C133 C102 -5(5) . . . . ?
C40 C15 C49 C50 178(3) . . . . ?
C40 C15 C49 C72 -3(5) . . . . ?
C40 C31 C129 C2 -97(4) . . . . ?
C40 C31 C129 C118 84(4) . . . . ?
C40 C79 C95 C72 5(4) . . . . ?
C40 C79 C95 C184 -179(2) . . . . ?
C41 C28 C33 O21 -177(3) . . . . ?
C41 C28 C33 C90 -2(5) . . . . ?
C41 C28 C104 C21 80(4) . . . . ?
C41 C81 C179 C200 -174(3) . . . . ?
C41 C81 C179 C231 -54(3) . . . . ?
C41 C81 C179 C258 66(3) . . . . ?
C42 C75 C88 C174 0.0 . . . . ?
C42 C80 C70 C133 -108(3) . . . . ?
C75 C42 C80 C143 0.0 . . . . ?
C75 C42 C80 C70 -177(2) . . . . ?
C75 C88 C174 C143 0.0 . . . . ?
C75 C88 C174 C205 -170.9(13) . . . . ?
C88 C174 C143 C80 0.0 . . . . ?
C88 C174 C205 C190 -178.2(16) . . . . ?
C88 C174 C205 C255 -57.5(16) . . . . ?
C88 C174 C205 C259 62.4(16) . . . . ?
C174 C143 C80 C42 0.0 . . . . ?
C174 C143 C80 C70 177(2) . . . . ?
C143 C174 C205 C190 11.4(18) . . . . ?
C143 C174 C205 C255 132.2(17) . . . . ?
C143 C174 C205 C259 -108.0(17) . . . . ?
C143 C80 C70 C133 75(4) . . . . ?
C80 C42 C75 C36 -177(3) . . . . ?
C80 C42 C75 C88 0.0 . . . . ?
C80 C70 C133 C20 86(5) . . . . ?
C80 C70 C133 C102 -88(4) . . . . ?
C43 C67 C87 C23 9(5) . . . . ?
C43 C67 C87 C114 -176(2) . . . . ?
C44 C69 C82 C83 114(4) . . . . ?
C44 C69 C173 C169 -7(5) . . . . ?
C44 C94 C96 C154 -99(4) . . . . ?
C44 C94 C172 C169 8(5) . . . . ?
C45 C3 C7 C25 -5(4) . . . . ?
C45 C3 C7 C58 175(3) . . . . ?
C45 C35 C46 C59 -91(4) . . . . ?
C45 C35 C46 C106 79(4) . . . . ?
C45 C65 C105 C25 -3(4) . . . . ?
C45 C65 C105 C195 176(2) . . . . ?
C46 C35 C45 C3 94(4) . . . . ?
C46 C35 C45 C65 -84(4) . . . . ?
C46 C106 C147 C64 6(4) . . . . ?
C46 C106 C147 C191 -177(2) . . . . ?
C47 C30 C116 C12 80(3) . . . . ?
C47 C63 C71 C186 48(2) . . . . ?
C47 C63 C71 C203 -72(2) . . . . ?
C47 C63 C71 C209 168(2) . . . . ?
C47 C63 C135 C73 0(5) . . . . ?
C48 C64 C147 C106 0(5) . . . . ?
C48 C64 C147 C191 -177(2) . . . . ?
C49 C15 C40 C31 178(3) . . . . ?
C49 C15 C40 C79 -2(5) . . . . ?
C49 C50 C84 C24 95(4) . . . . ?
C49 C50 C84 C92 -79(4) . . . . ?
C49 C72 C95 C79 -11(5) . . . . ?
C49 C72 C95 C184 174(3) . . . . ?
C50 C49 C72 C95 -171(3) . . . . ?
C50 C84 C92 C163 179(3) . . . . ?
C51 C22 C62 C58 169(3) . . . . ?
C51 C22 C62 C121 -8(5) . . . . ?
C52 C24 C84 C50 175(3) . . . . ?
C52 C24 C84 C92 -11(5) . . . . ?
C52 C145 C163 C92 0(5) . . . . ?
C52 C145 C163 C178 178(3) . . . . ?
C53 C61 C153 C148 -1(3) . . . . ?
C53 C61 C153 C151 -175(3) . . . . ?
C54 C56 C181 C187 -107(3) . . . . ?
C54 C56 C181 C193 14(3) . . . . ?
C54 C56 C181 C198 133(3) . . . . ?
C55 C37 C74 C170 169(2) . . . . ?
C56 C11 C120 C5 0(5) . . . . ?
C56 C11 C120 C76 174(3) . . . . ?
C56 C54 C162 C5 -2(5) . . . . ?
C56 C54 C162 C119 -177(3) . . . . ?
C57 C81 C179 C200 6(3) . . . . ?
C57 C81 C179 C231 126(3) . . . . ?
C57 C81 C179 C258 -114(3) . . . . ?
C58 C7 C25 C105 -177(3) . . . . ?
C58 C62 C121 C130 178(3) . . . . ?
C59 C46 C106 C147 -10(4) . . . . ?
C59 C48 C64 C147 -2(5) . . . . ?
C59 C48 C89 C73 102(4) . . . . ?
C60 C168 C229 C207 -175(2) . . . . ?
C60 C168 C229 C261 65(3) . . . . ?
C60 C168 C229 C264 -55(3) . . . . ?
C61 C53 C131 C125 -1(2) . . . . ?
C61 C53 C132 C86 94(3) . . . . ?
C62 C22 C51 C115 -164(3) . . . . ?
C62 C22 C51 C142 11(4) . . . . ?
C62 C121 C130 C142 15(5) . . . . ?
C62 C121 C130 C182 -179(2) . . . . ?
C64 C48 C59 O7 177(3) . . . . ?
C64 C48 C59 C46 -2(5) . . . . ?
C64 C48 C89 C73 -80(4) . . . . ?
C64 C147 C191 C220 -53(3) . . . . ?
C64 C147 C191 C225 -173(3) . . . . ?
C64 C147 C191 C236 67(3) . . . . ?
C65 C105 C195 C215 47(2) . . . . ?
C65 C105 C195 C238 167(2) . . . . ?
C65 C105 C195 C252 -73(2) . . . . ?
C67 C43 C85 C52 -83(4) . . . . ?
C67 C87 C114 C197 50(3) . . . . ?
C67 C87 C114 C201 170(3) . . . . ?
C67 C87 C114 C217 -70(3) . . . . ?
C68 C29 C149 C160 177(3) . . . . ?
C68 C39 C112 C100 -173(3) . . . . ?
C69 C44 C94 C96 -175(3) . . . . ?
C69 C44 C94 C172 0(5) . . . . ?
C69 C82 C83 C111 86(4) . . . . ?
C69 C82 C83 C144 -99(4) . . . . ?
C71 C63 C135 C73 -179(2) . . . . ?
C72 C49 C50 C84 85(4) . . . . ?
C72 C95 C184 C211 114(3) . . . . ?
C72 C95 C184 C232 -126(3) . . . . ?
C72 C95 C184 C234 -6(3) . . . . ?
C73 C6 C30 C47 -4(5) . . . . ?
C73 C6 C30 C116 174(3) . . . . ?
C74 C37 C55 C90 90(3) . . . . ?
C74 C170 C189 C199 161(2) . . . . ?
C74 C170 C189 C227 41(2) . . . . ?
C74 C170 C189 C253 -79(2) . . . . ?
C76 C9 C19 O31 2(3) . . . . ?
C76 C9 C19 C21 177(3) . . . . ?
C76 C9 C108 C208 -179(3) . . . . ?
C77 C34 C66 C171 -176(2) . . . . ?
C78 C34 C66 C171 0.0 . . . . ?
C78 C117 C119 C162 -114(3) . . . . ?
C34 C77 C141 C136 67(3) . . . . ?
C34 C77 C141 C140 -114(2) . . . . ?
C34 C78 C117 C122 0.0 . . . . ?
C34 C78 C117 C119 -170(2) . . . . ?
C34 C66 C171 C122 0.0 . . . . ?
C34 C66 C171 C177 -178.4(14) . . . . ?
C66 C171 C122 C117 0.0 . . . . ?
C66 C171 C177 C214 163.0(16) . . . . ?
C66 C171 C177 C241 -77.0(16) . . . . ?
C66 C171 C177 C246 43.1(16) . . . . ?
C171 C122 C117 C78 0.0 . . . . ?
C171 C122 C117 C119 170(2) . . . . ?
C122 C171 C177 C214 -15.4(16) . . . . ?
C122 C171 C177 C241 104.5(15) . . . . ?
C122 C171 C177 C246 -135.4(15) . . . . ?
C122 C117 C119 C162 76(3) . . . . ?
C117 C78 C34 C77 176(2) . . . . ?
C117 C78 C34 C66 0.0 . . . . ?
C117 C119 C162 C5 119(3) . . . . ?
C117 C119 C162 C54 -67(4) . . . . ?
C79 C95 C184 C211 -61(2) . . . . ?
C79 C95 C184 C232 59(3) . . . . ?
C79 C95 C184 C234 179(2) . . . . ?
C81 C57 C90 C33 2(5) . . . . ?
C81 C57 C90 C55 -176(3) . . . . ?
C82 C69 C173 C169 177(3) . . . . ?
C82 C83 C111 C166 178(3) . . . . ?
C82 C83 C144 O43 6(5) . . . . ?
C82 C83 C144 C128 180(3) . . . . ?
C83 C111 C166 C152 -1(5) . . . . ?
C83 C111 C166 C242 180(3) . . . . ?
C84 C24 C52 C85 -172(3) . . . . ?
C84 C24 C52 C145 11(5) . . . . ?
C84 C92 C163 C145 0(5) . . . . ?
C84 C92 C163 C178 -178(3) . . . . ?
C85 C43 C67 C87 179(3) . . . . ?
C85 C52 C145 C163 178(3) . . . . ?
C89 C48 C59 O7 -4(5) . . . . ?
C89 C48 C59 C46 176(3) . . . . ?
C89 C48 C64 C147 179(3) . . . . ?
C89 C73 C135 C63 177(3) . . . . ?
C90 C57 C81 C41 3(4) . . . . ?
C90 C57 C81 C179 -176(2) . . . . ?
C91 N1 C13 O29 -1(5) . . . . ?
C92 C163 C178 C202 0(3) . . . . ?
C92 C163 C178 C218 -120(3) . . . . ?
C92 C163 C178 C221 120(3) . . . . ?
C93 C98 C99 C4 1(5) . . . . ?
C93 C98 C110 C216 169(2) . . . . ?
C93 C98 C110 C224 49(2) . . . . ?
C93 C98 C110 C228 -71(2) . . . . ?
C94 C44 C69 C82 175(3) . . . . ?
C94 C44 C69 C173 -1(5) . . . . ?
C94 C96 C154 C155 -88(3) . . . . ?
C94 C96 C154 C159 88(3) . . . . ?
C96 C94 C172 C169 -176(3) . . . . ?
C96 C154 C155 C156 176(2) . . . . ?
C96 C154 C159 O39 2(3) . . . . ?
C96 C154 C159 C158 -176(3) . . . . ?
C97 C165 C183 C137 80(5) . . . . ?
C98 C93 C123 C1 -1(5) . . . . ?
C98 C93 C123 C27 179(3) . . . . ?
C99 C4 C126 C32 -58(4) . . . . ?
C99 C98 C110 C216 -7(3) . . . . ?
C99 C98 C110 C224 -127(3) . . . . ?
C99 C98 C110 C228 113(3) . . . . ?
C100 C102 C133 C20 2(5) . . . . ?
C100 C102 C133 C70 176(3) . . . . ?
C101 C103 C118 C129 175(3) . . . . ?
C102 C100 C112 C39 -6(6) . . . . ?
C102 C100 C185 C226 33(3) . . . . ?
C102 C100 C185 C239 -88(3) . . . . ?
C102 C100 C185 C250 153(3) . . . . ?
C103 C17 C18 C2 -1(5) . . . . ?
C103 C17 C18 C115 -175(3) . . . . ?
C103 C118 C129 C2 -3(5) . . . . ?
C103 C118 C129 C31 176(3) . . . . ?
C104 C21 C109 C208 172(3) . . . . ?
C104 C28 C33 O21 5(5) . . . . ?
C104 C28 C33 C90 180(3) . . . . ?
C104 C28 C41 C81 -174(3) . . . . ?
C106 C46 C59 O7 -171(3) . . . . ?
C106 C46 C59 C48 8(5) . . . . ?
C106 C147 C191 C220 130(2) . . . . ?
C106 C147 C191 C225 10(3) . . . . ?
C106 C147 C191 C236 -110(3) . . . . ?
C107 C27 C123 C1 103(4) . . . . ?
C107 C27 C123 C93 -77(4) . . . . ?
C107 C60 C168 C164 -9(5) . . . . ?
C107 C60 C168 C229 -177(2) . . . . ?
C107 C97 C165 C164 -5(6) . . . . ?
C107 C97 C165 C183 -177(4) . . . . ?
C108 C9 C19 O31 -176(2) . . . . ?
C108 C9 C19 C21 -2.0(17) . . . . ?
C108 C9 C76 C120 110(3) . . . . ?
C109 C21 C104 C28 -86(3) . . . . ?
C110 C98 C99 C4 177(2) . . . . ?
C111 C83 C144 O43 -178(3) . . . . ?
C111 C83 C144 C128 -4(6) . . . . ?
C111 C166 C242 C266 -23(3) . . . . ?
C111 C166 C242 C267 -144(3) . . . . ?
C111 C166 C242 C268 97(3) . . . . ?
C112 C39 C68 C29 81(4) . . . . ?
C112 C100 C102 C133 3(6) . . . . ?
C112 C100 C185 C226 -156(3) . . . . ?
C112 C100 C185 C239 84(3) . . . . ?
C112 C100 C185 C250 -36(3) . . . . ?
C113 N1 C13 O29 -172(3) . . . . ?
C115 C51 C142 C130 174(3) . . . . ?
C116 C12 C23 C87 176(3) . . . . ?
C116 C12 C26 O19 13(5) . . . . ?
C116 C12 C26 C43 -167(3) . . . . ?
C116 C30 C47 C63 -174(3) . . . . ?
C120 C5 C162 C54 3(5) . . . . ?
C120 C5 C162 C119 177(3) . . . . ?
C120 C11 C56 C54 1(5) . . . . ?
C120 C11 C56 C181 -176(2) . . . . ?
C121 C130 C142 C51 -12(5) . . . . ?
C121 C130 C182 C240 -81(2) . . . . ?
C121 C130 C182 C247 159(2) . . . . ?
C121 C130 C182 C254 39(3) . . . . ?
C123 C1 C4 C99 2(5) . . . . ?
C123 C1 C4 C126 178(3) . . . . ?
C123 C27 C107 C60 92(4) . . . . ?
C123 C27 C107 C97 -86(4) . . . . ?
C123 C93 C98 C99 1(5) . . . . ?
C123 C93 C98 C110 -175(2) . . . . ?
C125 C148 C153 C61 1(3) . . . . ?
C125 C148 C153 C151 177(2) . . . . ?
C126 C4 C99 C98 -179(3) . . . . ?
C126 C32 C127 C170 -171(3) . . . . ?
C127 C32 C126 C4 86(3) . . . . ?
C127 C170 C189 C199 -20(2) . . . . ?
C127 C170 C189 C227 -140(2) . . . . ?
C127 C170 C189 C253 100(2) . . . . ?
C128 C8 C38 C10 91(4) . . . . ?
C128 C8 C38 C161 -74(5) . . . . ?
C128 C152 C166 C111 2(5) . . . . ?
C128 C152 C166 C242 -179(3) . . . . ?
C129 C2 C18 C17 3(5) . . . . ?
C129 C2 C18 C115 176(3) . . . . ?
C129 C31 C40 C15 106(4) . . . . ?
C129 C31 C40 C79 -73(4) . . . . ?
C131 C53 C61 O18 176(2) . . . . ?
C131 C53 C61 C153 0.5(18) . . . . ?
C131 C53 C132 C86 -81(3) . . . . ?
C131 C125 C148 C153 -1(3) . . . . ?
C131 C125 C188 C245 -130.0(19) . . . . ?
C131 C125 C188 C251 109.7(19) . . . . ?
C131 C125 C188 C256 -10.1(19) . . . . ?
C132 C53 C61 O18 0(3) . . . . ?
C132 C53 C61 C153 -175(3) . . . . ?
C132 C53 C131 C125 176(3) . . . . ?
C133 C20 C39 C68 179(3) . . . . ?
C133 C20 C39 C112 2(6) . . . . ?
C135 C63 C71 C186 -133(3) . . . . ?
C135 C63 C71 C203 107(3) . . . . ?
C135 C63 C71 C209 -13(3) . . . . ?
C135 C73 C89 C48 91(4) . . . . ?
C136 C137 C138 C139 0.0 . . . . ?
C136 C137 C183 C165 -92(4) . . . . ?
C137 C136 C141 C77 180(3) . . . . ?
C137 C136 C141 C140 0.0 . . . . ?
C137 C138 C139 C140 0.0 . . . . ?
C137 C138 C139 C244 179.8(17) . . . . ?
C138 C137 C183 C165 95(4) . . . . ?
C138 C139 C140 C141 0.0 . . . . ?
C138 C139 C244 C243 21.9(17) . . . . ?
C138 C139 C244 C248 -98.3(17) . . . . ?
C138 C139 C244 C263 141.8(17) . . . . ?
C139 C140 C141 C77 -180(2) . . . . ?
C139 C140 C141 C136 0.0 . . . . ?
C140 C139 C244 C243 -158.3(16) . . . . ?
C140 C139 C244 C248 81.5(16) . . . . ?
C140 C139 C244 C263 -38.5(16) . . . . ?
C141 C77 C34 C78 -113(2) . . . . ?
C141 C77 C34 C66 63(3) . . . . ?
C141 C136 C137 C138 0.0 . . . . ?
C141 C136 C137 C183 -173(2) . . . . ?
C142 C51 C115 C18 -85(4) . . . . ?
C142 C130 C182 C240 84(3) . . . . ?
C142 C130 C182 C247 -36(3) . . . . ?
C142 C130 C182 C254 -156(3) . . . . ?
C144 C83 C111 C166 2(5) . . . . ?
C144 C128 C152 C166 -4(5) . . . . ?
C145 C52 C85 C43 76(4) . . . . ?
C145 C163 C178 C202 -178(3) . . . . ?
C145 C163 C178 C218 62(3) . . . . ?
C145 C163 C178 C221 -58(3) . . . . ?
C148 C125 C131 C53 1(3) . . . . ?
C148 C125 C188 C245 50.1(17) . . . . ?
C148 C125 C188 C251 -70.2(17) . . . . ?
C148 C125 C188 C256 170.0(17) . . . . ?
C149 C29 C68 C39 -84(4) . . . . ?
C149 C160 C161 C38 -11(5) . . . . ?
C149 C160 C210 C230 141(3) . . . . ?
C149 C160 C210 C249 20(3) . . . . ?
C149 C160 C210 C265 -99(3) . . . . ?
C151 C158 C159 O39 2(3) . . . . ?
C151 C158 C159 C154 179(2) . . . . ?
C152 C128 C144 O43 179(3) . . . . ?
C152 C128 C144 C83 5(6) . . . . ?
C152 C166 C242 C266 158(3) . . . . ?
C152 C166 C242 C267 37(3) . . . . ?
C152 C166 C242 C268 -82(3) . . . . ?
C153 C151 C158 C157 92(3) . . . . ?
C153 C151 C158 C159 -88(3) . . . . ?
C154 C155 C156 C157 0.0 . . . . ?
C154 C155 C156 C167 -175.9(17) . . . . ?
C155 C154 C159 O39 178(2) . . . . ?
C155 C154 C159 C158 0.0 . . . . ?
C155 C156 C157 C158 0.0 . . . . ?
C155 C156 C167 C257 -128.2(16) . . . . ?
C155 C156 C167 C260 -8.4(17) . . . . ?
C155 C156 C167 C262 111.8(16) . . . . ?
C156 C157 C158 C151 -179(2) . . . . ?
C156 C157 C158 C159 0.0 . . . . ?
C157 C156 C167 C257 55.7(16) . . . . ?
C157 C156 C167 C260 175.5(15) . . . . ?
C157 C156 C167 C262 -64.3(16) . . . . ?
C157 C158 C159 O39 -177(2) . . . . ?
C157 C158 C159 C154 0.0 . . . . ?
C158 C151 C153 C61 98(3) . . . . ?
C158 C151 C153 C148 -77(3) . . . . ?
C159 C154 C155 C156 0.0 . . . . ?
C161 C160 C210 C230 -51(3) . . . . ?
C161 C160 C210 C249 -172(3) . . . . ?
C161 C160 C210 C265 69(3) . . . . ?
C162 C5 C120 C11 -2(5) . . . . ?
C162 C5 C120 C76 -176(3) . . . . ?
C162 C54 C56 C11 0(5) . . . . ?
C162 C54 C56 C181 177(2) . . . . ?
C164 C165 C183 C137 -92(4) . . . . ?
C164 C168 C229 C207 16(3) . . . . ?
C164 C168 C229 C261 -104(3) . . . . ?
C164 C168 C229 C264 136(3) . . . . ?
C165 C97 C107 C27 177(3) . . . . ?
C165 C97 C107 C60 0(6) . . . . ?
C165 C164 C168 C60 3(5) . . . . ?
C165 C164 C168 C229 170(3) . . . . ?
C167 C156 C157 C158 176.3(16) . . . . ?
C168 C60 C107 C27 -170(3) . . . . ?
C168 C60 C107 C97 7(5) . . . . ?
C168 C164 C165 C97 4(5) . . . . ?
C168 C164 C165 C183 176(3) . . . . ?
C172 C94 C96 C154 85(4) . . . . ?
C172 C169 C173 C69 17(6) . . . . ?
C172 C169 C213 C219 -170(2) . . . . ?
C172 C169 C213 C222 70(2) . . . . ?
C172 C169 C213 C237 -50(2) . . . . ?
C173 C69 C82 C83 -70(5) . . . . ?
C173 C169 C172 C94 -16(5) . . . . ?
C173 C169 C213 C219 23(3) . . . . ?
C173 C169 C213 C222 -98(3) . . . . ?
C173 C169 C213 C237 142(3) . . . . ?
C177 C171 C122 C117 178.5(13) . . . . ?
C180 C101 C103 C17 -141(3) . . . . ?
C180 C101 C103 C118 48(3) . . . . ?
C182 C130 C142 C51 -178(2) . . . . ?
C183 C137 C138 C139 173(2) . . . . ?
C185 C100 C102 C133 175(3) . . . . ?
C185 C100 C112 C39 -178(3) . . . . ?
C188 C125 C131 C53 -178.6(15) . . . . ?
C188 C125 C148 C153 178.5(15) . . . . ?
C192 C146 C150 C86 178.6(13) . . . . ?
C194 C101 C103 C17 -21(3) . . . . ?
C194 C101 C103 C118 168(3) . . . . ?
C196 C101 C103 C17 98(3) . . . . ?
C196 C101 C103 C118 -72(3) . . . . ?
C204 C206 C208 C108 55(2) . . . . ?
C204 C206 C208 C109 -139(3) . . . . ?
C205 C174 C143 C80 169.8(15) . . . . ?
C210 C160 C161 C38 180(3) . . . . ?
C213 C169 C172 C94 176(2) . . . . ?
C213 C169 C173 C69 -177(3) . . . . ?
C223 C206 C208 C108 175(2) . . . . ?
C223 C206 C208 C109 -18(3) . . . . ?
C244 C139 C140 C141 -179.8(16) . . . . ?
C269 C206 C208 C108 -65(2) . . . . ?
C269 C206 C208 C109 101(3) . . . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.000 2211 390 ' '
2 -0.144 0.223 0.283 236 30 ' '
3 0.500 1.000 0.500 1715 311 ' '
4 0.144 0.777 0.717 237 30 ' '
5 0.145 0.660 0.335 15 1 ' '
6 0.467 0.034 0.046 12 0 ' '
7 0.533 0.966 0.954 12 0 ' '
8 0.854 0.340 0.665 15 1 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
