#------------------------------------------------------------------------------
#$Date: 2025-09-04 12:50:03 +0300 (Thu, 04 Sep 2025) $
#$Revision: 302004 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/56/1575605.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1575605
loop_
_publ_author_name
'Karnbrock, Simon B. H.'
'Köster, Jan F'
'Becker, Isabelle'
'Golz, Christopher'
'Meyer, Franc'
'Gimferrer, Martí'
'Alcarazo, Manuel'
_publ_section_title
;
 Bis(amidophenolate)-supported pnictoranides: Lewis acid-induced
 electromerism in a bismuth complex.
;
_journal_issue                   31
_journal_name_full               'Chemical science'
_journal_page_first              14178
_journal_page_last               14185
_journal_paper_doi               10.1039/d5sc03374h
_journal_volume                  16
_journal_year                    2025
_chemical_absolute_configuration ad
_chemical_formula_moiety
'C34 H44 Bi N2 O2, 0.5(C18 H35 K N2 O6), 0.5(C18 H36 K N2 O6)'
_chemical_formula_sum            'C52 H79.5 Bi K N4 O8'
_chemical_formula_weight         1136.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-06-22
_audit_creation_method
;FinalCif V123 by Daniel Kratzert, Freiburg 2023, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2025-04-30 deposited with the CCDC.	2025-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.6180(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.0221(10)
_cell_length_b                   18.8484(5)
_cell_length_c                   19.1838(6)
_cell_measurement_reflns_used    9820
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      31.431
_cell_measurement_theta_min      2.461
_cell_volume                     10766.5(6)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection
'Bruker BIS V6.2.15/2021-03-15 && APEX4 2022.1-1'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Ag'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            250538
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.539
_diffrn_reflns_theta_min         1.928
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.406
_exptl_absorpt_correction_T_max  0.7230
_exptl_absorpt_correction_T_min  0.4195
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0984 before and 0.0330 after correction.
The Ratio of minimum to maximum transmission is 0.5802.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_description       block
_exptl_crystal_F_000             4684
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: diethyl ether (-20 °C)'
_exptl_crystal_size_max          0.406
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.164
_refine_diff_density_max         1.813
_refine_diff_density_min         -1.066
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details
;
 Flack x determined using 15289 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0232(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1232
_refine_ls_number_reflns         34370
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0380P)²+24.5618P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0686
_reflns_Friedel_coverage         0.889
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.925
_reflns_number_gt                33367
_reflns_number_total             34370
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc03374h3.cif
_cod_data_source_block           mo_2015_cg_0m
_cod_original_formula_sum        'C52 H79.50 Bi K N4 O8'
_cod_database_code               1575605
_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. Others
 Sof(Bi3)=Sof(Bi4)=1-FVAR(1)
 Sof(Bi1)=Sof(Bi2)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C69(H69A,H69B), C70(H70A,H70B), C71(H71A,H71B), C72(H72A,H72B), C73(H73A,
 H73B), C75(H75A,H75B), C76(H76A,H76B), C77(H77A,H77B), C78(H78A,H78B),
 C79(H79A,H79B), C80(H80A,H80B), C81(H81A,H81B), C82(H82A,H82B), C83(H83A,H83B),
  C84(H84A,H84B), C85(H85A,H85B), C86(H86A,H86B), C87(H87A,H87B), C88(H88A,
 H88B), C89(H89A,H89B), C90(H90A,H90B), C91(H91A,H91B), C92(H92A,H92B),
 C93(H93A,H93B), C94(H94A,H94B), C95(H95A,H95B), C96(H96A,H96B), C97(H97A,H97B),
  C98(H98A,H98B), C99(H99A,H99B), C100(H10D,H10E), C101(H10F,H10G), C102(H10H,
 H10I), C103(H10J,H10K), C104(H10L,H10M)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C16(H16), C17(H17), C18(H18), C19(H19), C24(H24), C26(H26),
 C37(H37), C39(H39), C50(H50), C51(H51), C52(H52), C53(H53), C58(H58), C60(H60),
  C74(H74)
3.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,
 H34B,H34C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C),
 C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C62(H62A,H62B,
 H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C66(H66A,H66B,H66C), C67(H67A,
 H67B,H67C), C68(H68A,H68B,H68C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.339
_shelx_estimated_absorpt_t_max   0.605
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.40029(2) 0.26476(2) 0.70759(6) 0.01610(12) Uani 0.906(5) 1 d . . P A 1
O1 O 0.46328(9) 0.23782(15) 0.70869(17) 0.0240(5) Uani 1 1 d . . . . .
O2 O 0.36874(9) 0.28052(16) 0.58387(15) 0.0256(5) Uani 1 1 d . . . . .
N1 N 0.42253(10) 0.16735(17) 0.78184(19) 0.0204(6) Uani 1 1 d . . . . .
N2 N 0.34248(10) 0.19135(17) 0.66278(18) 0.0209(6) Uani 1 1 d . . . . .
C1 C 0.48412(11) 0.17932(18) 0.7487(2) 0.0184(6) Uani 1 1 d . . . . .
C2 C 0.52537(12) 0.15759(19) 0.7512(2) 0.0195(6) Uani 1 1 d . . . . .
C3 C 0.54523(12) 0.0964(2) 0.7936(2) 0.0211(6) Uani 1 1 d . . . . .
H3 H 0.573529 0.081957 0.796767 0.025 Uiso 1 1 calc R U . . .
C4 C 0.52564(12) 0.05560(18) 0.8316(2) 0.0186(6) Uani 1 1 d . . . . .
C5 C 0.48473(12) 0.07861(18) 0.8287(2) 0.0187(6) Uani 1 1 d . . . . .
H5 H 0.470941 0.051938 0.854636 0.022 Uiso 1 1 calc R U . . .
C6 C 0.46359(11) 0.14022(18) 0.7885(2) 0.0175(6) Uani 1 1 d . . . . .
C7 C 0.54991(14) -0.0103(2) 0.8780(2) 0.0231(7) Uani 1 1 d . . . . .
C8 C 0.5641(2) -0.0592(3) 0.8297(3) 0.0417(12) Uani 1 1 d . . . . .
H8A H 0.537844 -0.071055 0.781576 0.063 Uiso 1 1 calc R U . . .
H8B H 0.576938 -0.102737 0.858714 0.063 Uiso 1 1 calc R U . . .
H8C H 0.586591 -0.035298 0.817481 0.063 Uiso 1 1 calc R U . . .
C9 C 0.5202(2) -0.0539(3) 0.9051(4) 0.0498(15) Uani 1 1 d . . . . .
H9A H 0.512141 -0.025038 0.939662 0.075 Uiso 1 1 calc R U . . .
H9B H 0.536659 -0.096129 0.932772 0.075 Uiso 1 1 calc R U . . .
H9C H 0.492868 -0.068466 0.860175 0.075 Uiso 1 1 calc R U . . .
C10 C 0.59145(19) 0.0124(3) 0.9490(3) 0.0420(13) Uani 1 1 d . . . . .
H10A H 0.612112 0.037109 0.932801 0.063 Uiso 1 1 calc R U . . .
H10B H 0.606354 -0.029495 0.979475 0.063 Uiso 1 1 calc R U . . .
H10C H 0.582716 0.044394 0.980392 0.063 Uiso 1 1 calc R U . . .
C11 C 0.54762(13) 0.2003(2) 0.7090(2) 0.0249(7) Uani 1 1 d . . . . .
C12 C 0.55665(13) 0.2766(2) 0.7396(2) 0.0287(7) Uani 1 1 d . . . . .
H12A H 0.528055 0.300381 0.728017 0.043 Uiso 1 1 calc R U . . .
H12B H 0.572676 0.302306 0.714765 0.043 Uiso 1 1 calc R U . . .
H12C H 0.574995 0.275891 0.795690 0.043 Uiso 1 1 calc R U . . .
C13 C 0.59262(17) 0.1679(3) 0.7212(3) 0.0374(10) Uani 1 1 d . . . . .
H13A H 0.613254 0.168967 0.776324 0.056 Uiso 1 1 calc R U . . .
H13B H 0.605444 0.195233 0.692114 0.056 Uiso 1 1 calc R U . . .
H13C H 0.588025 0.118648 0.702944 0.056 Uiso 1 1 calc R U . . .
C14 C 0.51696(18) 0.2008(3) 0.6211(3) 0.0364(10) Uani 1 1 d . . . . .
H14A H 0.513496 0.152315 0.600952 0.055 Uiso 1 1 calc R U . . .
H14B H 0.530509 0.230583 0.594951 0.055 Uiso 1 1 calc R U . . .
H14C H 0.487448 0.219947 0.611716 0.055 Uiso 1 1 calc R U . . .
C15 C 0.38673(12) 0.12644(19) 0.7797(2) 0.0204(6) Uani 1 1 d . . . . .
C16 C 0.38945(13) 0.0776(2) 0.8363(2) 0.0232(7) Uani 1 1 d . . . . .
H16 H 0.417658 0.069162 0.878895 0.028 Uiso 1 1 calc R U . . .
C17 C 0.35152(15) 0.0407(2) 0.8317(3) 0.0255(8) Uani 1 1 d . . . . .
H17 H 0.354190 0.006350 0.869732 0.031 Uiso 1 1 calc R U . . .
C18 C 0.31012(13) 0.0549(2) 0.7712(3) 0.0267(8) Uani 1 1 d . . . . .
H18 H 0.284168 0.030621 0.768035 0.032 Uiso 1 1 calc R U . . .
C19 C 0.30625(12) 0.1044(2) 0.7148(2) 0.0240(7) Uani 1 1 d . . . . .
H19 H 0.277466 0.114498 0.674479 0.029 Uiso 1 1 calc R U . . .
C20 C 0.34392(12) 0.1397(2) 0.7164(2) 0.0209(6) Uani 1 1 d . . . . .
C21 C 0.32324(12) 0.1823(2) 0.5825(2) 0.0209(7) Uani 1 1 d . . . . .
C22 C 0.33851(12) 0.2312(2) 0.5425(2) 0.0216(7) Uani 1 1 d . . . . .
C23 C 0.32197(13) 0.2275(2) 0.4615(2) 0.0249(7) Uani 1 1 d . . . . .
C24 C 0.28983(13) 0.1751(2) 0.4227(2) 0.0256(7) Uani 1 1 d . . . . .
H24 H 0.277747 0.172872 0.367889 0.031 Uiso 1 1 calc R U . . .
C25 C 0.27474(12) 0.1259(2) 0.4610(2) 0.0250(7) Uani 1 1 d . . . . .
C26 C 0.29220(12) 0.1300(2) 0.5414(2) 0.0238(7) Uani 1 1 d . . . . .
H26 H 0.282802 0.096589 0.568531 0.029 Uiso 1 1 calc R U . . .
C27 C 0.23867(14) 0.0714(2) 0.4136(2) 0.0282(8) Uani 1 1 d . . . . .
C28 C 0.19576(14) 0.1107(3) 0.3602(3) 0.0322(9) Uani 1 1 d . . . . .
H28A H 0.184176 0.137554 0.391472 0.048 Uiso 1 1 calc R U . . .
H28B H 0.173144 0.076246 0.328148 0.048 Uiso 1 1 calc R U . . .
H28C H 0.202523 0.143347 0.326923 0.048 Uiso 1 1 calc R U . . .
C29 C 0.25574(16) 0.0274(3) 0.3646(3) 0.0408(11) Uani 1 1 d . . . . .
H29A H 0.263882 0.059148 0.332177 0.061 Uiso 1 1 calc R U . . .
H29B H 0.232082 -0.005149 0.331576 0.061 Uiso 1 1 calc R U . . .
H29C H 0.282183 0.000130 0.398616 0.061 Uiso 1 1 calc R U . . .
C30 C 0.22663(18) 0.0211(3) 0.4641(3) 0.0407(12) Uani 1 1 d . . . . .
H30A H 0.253426 -0.005416 0.498164 0.061 Uiso 1 1 calc R U . . .
H30B H 0.203421 -0.012099 0.431084 0.061 Uiso 1 1 calc R U . . .
H30C H 0.215325 0.048535 0.495339 0.061 Uiso 1 1 calc R U . . .
C31 C 0.33841(12) 0.2799(3) 0.4187(2) 0.0291(8) Uani 1 1 d . . . . .
C32 C 0.39003(13) 0.2734(3) 0.4481(2) 0.0341(8) Uani 1 1 d . . . . .
H32A H 0.400085 0.306223 0.419083 0.051 Uiso 1 1 calc R U . . .
H32B H 0.397701 0.224730 0.440428 0.051 Uiso 1 1 calc R U . . .
H32C H 0.404915 0.285297 0.503177 0.051 Uiso 1 1 calc R U . . .
C33 C 0.31684(15) 0.2652(4) 0.3307(2) 0.0405(13) Uani 1 1 d . . . . .
H33A H 0.284256 0.271814 0.309593 0.061 Uiso 1 1 calc R U . . .
H33B H 0.323349 0.216262 0.321424 0.061 Uiso 1 1 calc R U . . .
H33C H 0.329238 0.298059 0.305393 0.061 Uiso 1 1 calc R U . . .
C34 C 0.32731(16) 0.3568(3) 0.4317(3) 0.0350(10) Uani 1 1 d . . . . .
H34A H 0.339290 0.389538 0.405518 0.053 Uiso 1 1 calc R U . . .
H34B H 0.340931 0.367157 0.487169 0.053 Uiso 1 1 calc R U . . .
H34C H 0.294669 0.362566 0.410516 0.053 Uiso 1 1 calc R U . . .
Bi2 Bi 0.60375(2) 0.77453(2) 0.77113(2) 0.01507(9) Uani 0.906(5) 1 d . . P A 1
O3 O 0.63687(9) 0.78754(14) 0.89696(16) 0.0237(5) Uani 1 1 d . . . . .
O4 O 0.53826(8) 0.75733(14) 0.77234(15) 0.0213(5) Uani 1 1 d . . . . .
N3 N 0.66146(11) 0.70004(18) 0.8130(2) 0.0241(6) Uani 1 1 d . . . . .
N4 N 0.57706(10) 0.67390(16) 0.70794(18) 0.0187(5) Uani 1 1 d . . . . .
C35 C 0.66728(12) 0.73744(19) 0.9361(2) 0.0235(7) Uani 1 1 d . . . . .
C36 C 0.68173(12) 0.6901(2) 0.8934(2) 0.0240(7) Uani 1 1 d . . . . .
C37 C 0.71225(13) 0.6355(2) 0.9321(3) 0.0275(8) Uani 1 1 d . . . . .
H37 H 0.721956 0.604061 0.903676 0.033 Uiso 1 1 calc R U . . .
C38 C 0.72832(13) 0.6271(2) 1.0116(3) 0.0281(8) Uani 1 1 d . . . . .
C39 C 0.71441(13) 0.6748(2) 1.0525(2) 0.0275(8) Uani 1 1 d . . . . .
H39 H 0.725967 0.669542 1.106955 0.033 Uiso 1 1 calc R U . . .
C40 C 0.68405(13) 0.7305(2) 1.0167(2) 0.0263(8) Uani 1 1 d . . . . .
C41 C 0.66994(14) 0.7830(2) 1.0637(2) 0.0295(8) Uani 1 1 d . . . . .
C42 C 0.61865(15) 0.7816(3) 1.0373(2) 0.0324(9) Uani 1 1 d . . . . .
H42A H 0.603243 0.788285 0.981138 0.049 Uiso 1 1 calc R U . . .
H42B H 0.610184 0.819757 1.063029 0.049 Uiso 1 1 calc R U . . .
H42C H 0.609963 0.735740 1.050831 0.049 Uiso 1 1 calc R U . . .
C43 C 0.6924(2) 0.7656(5) 1.1505(3) 0.0484(13) Uani 1 1 d . . . . .
H43A H 0.684755 0.802376 1.178953 0.073 Uiso 1 1 calc R U . . .
H43B H 0.725017 0.763830 1.168674 0.073 Uiso 1 1 calc R U . . .
H43C H 0.681610 0.719488 1.159209 0.073 Uiso 1 1 calc R U . . .
C44 C 0.68393(16) 0.8586(2) 1.0518(3) 0.0342(9) Uani 1 1 d . . . . .
H44A H 0.669489 0.870487 0.996703 0.051 Uiso 1 1 calc R U . . .
H44B H 0.716625 0.860584 1.070666 0.051 Uiso 1 1 calc R U . . .
H44C H 0.674548 0.892611 1.080623 0.051 Uiso 1 1 calc R U . . .
C45 C 0.75991(14) 0.5646(2) 1.0544(3) 0.0328(10) Uani 1 1 d . . . . .
C46 C 0.73425(18) 0.5136(3) 1.0835(4) 0.0437(13) Uani 1 1 d . . . . .
H46A H 0.727593 0.537529 1.122723 0.066 Uiso 1 1 calc R U . . .
H46B H 0.752690 0.471530 1.106234 0.066 Uiso 1 1 calc R U . . .
H46C H 0.706102 0.499275 1.040142 0.066 Uiso 1 1 calc R U . . .
C47 C 0.80216(16) 0.5919(3) 1.1231(3) 0.0418(12) Uani 1 1 d . . . . .
H47A H 0.817202 0.627110 1.104925 0.063 Uiso 1 1 calc R U . . .
H47B H 0.822615 0.552110 1.147144 0.063 Uiso 1 1 calc R U . . .
H47C H 0.793627 0.613736 1.161186 0.063 Uiso 1 1 calc R U . . .
C48 C 0.77535(17) 0.5232(3) 1.0016(4) 0.0415(12) Uani 1 1 d . . . . .
H48A H 0.749135 0.503402 0.958105 0.062 Uiso 1 1 calc R U . . .
H48B H 0.795323 0.484572 1.030918 0.062 Uiso 1 1 calc R U . . .
H48C H 0.791483 0.555107 0.982007 0.062 Uiso 1 1 calc R U . . .
C49 C 0.65562(12) 0.6449(2) 0.7602(2) 0.0214(7) Uani 1 1 d . . . . .
C50 C 0.69102(14) 0.6059(2) 0.7572(3) 0.0277(8) Uani 1 1 d . . . . .
H50 H 0.721070 0.616257 0.792715 0.033 Uiso 1 1 calc R U . . .
C51 C 0.68275(14) 0.5524(2) 0.7030(3) 0.0283(8) Uani 1 1 d . . . . .
H51 H 0.707011 0.525420 0.702841 0.034 Uiso 1 1 calc R U . . .
C52 C 0.63934(15) 0.5382(2) 0.6492(3) 0.0264(8) Uani 1 1 d . . . . .
H52 H 0.633759 0.501203 0.612588 0.032 Uiso 1 1 calc R U . . .
C53 C 0.60370(13) 0.5784(2) 0.6488(2) 0.0221(7) Uani 1 1 d . . . . .
H53 H 0.574155 0.570004 0.610019 0.026 Uiso 1 1 calc R U . . .
C54 C 0.61076(12) 0.63096(19) 0.7045(2) 0.0185(6) Uani 1 1 d . . . . .
C55 C 0.53619(11) 0.65014(18) 0.7047(2) 0.0174(6) Uani 1 1 d . . . . .
C56 C 0.51655(11) 0.69673(19) 0.7406(2) 0.0182(6) Uani 1 1 d . . . . .
C57 C 0.47537(12) 0.6790(2) 0.7413(2) 0.0211(6) Uani 1 1 d . . . . .
C58 C 0.45447(12) 0.6157(2) 0.7060(2) 0.0227(7) Uani 1 1 d . . . . .
H58 H 0.426034 0.604623 0.704531 0.027 Uiso 1 1 calc R U . . .
C59 C 0.47345(12) 0.5678(2) 0.6729(2) 0.0206(6) Uani 1 1 d . . . . .
C60 C 0.51450(12) 0.58653(19) 0.6732(2) 0.0192(6) Uani 1 1 d . . . . .
H60 H 0.528083 0.554737 0.651220 0.023 Uiso 1 1 calc R U . . .
C61 C 0.45120(14) 0.4976(2) 0.6355(2) 0.0234(7) Uani 1 1 d . . . . .
C62 C 0.44234(17) 0.4972(2) 0.5505(3) 0.0325(9) Uani 1 1 d . . . . .
H62A H 0.421249 0.535315 0.523124 0.049 Uiso 1 1 calc R U . . .
H62B H 0.429448 0.451424 0.527370 0.049 Uiso 1 1 calc R U . . .
H62C H 0.470641 0.504700 0.546573 0.049 Uiso 1 1 calc R U . . .
C63 C 0.48168(17) 0.4350(2) 0.6754(3) 0.0349(10) Uani 1 1 d . . . . .
H63A H 0.466471 0.390570 0.651836 0.052 Uiso 1 1 calc R U . . .
H63B H 0.488502 0.435106 0.730483 0.052 Uiso 1 1 calc R U . . .
H63C H 0.509664 0.438943 0.669644 0.052 Uiso 1 1 calc R U . . .
C64 C 0.40624(16) 0.4860(3) 0.6389(3) 0.0382(10) Uani 1 1 d . . . . .
H64A H 0.384975 0.522818 0.608592 0.057 Uiso 1 1 calc R U . . .
H64B H 0.410661 0.488409 0.692721 0.057 Uiso 1 1 calc R U . . .
H64C H 0.394295 0.439222 0.617466 0.057 Uiso 1 1 calc R U . . .
C65 C 0.45408(14) 0.7290(2) 0.7800(2) 0.0262(7) Uani 1 1 d . . . . .
C66 C 0.40959(18) 0.6999(3) 0.7743(4) 0.0441(13) Uani 1 1 d . . . . .
H66A H 0.397101 0.732895 0.799421 0.066 Uiso 1 1 calc R U . . .
H66B H 0.414698 0.653671 0.800103 0.066 Uiso 1 1 calc R U . . .
H66C H 0.388429 0.694467 0.719807 0.066 Uiso 1 1 calc R U . . .
C67 C 0.48634(18) 0.7383(3) 0.8668(3) 0.0359(10) Uani 1 1 d . . . . .
H67A H 0.474620 0.775085 0.889287 0.054 Uiso 1 1 calc R U . . .
H67B H 0.516116 0.752281 0.872122 0.054 Uiso 1 1 calc R U . . .
H67C H 0.488665 0.693338 0.893999 0.054 Uiso 1 1 calc R U . . .
C68 C 0.44422(15) 0.8019(3) 0.7402(3) 0.0334(9) Uani 1 1 d . . . . .
H68A H 0.423375 0.796187 0.685533 0.050 Uiso 1 1 calc R U . . .
H68B H 0.472288 0.823020 0.744302 0.050 Uiso 1 1 calc R U . . .
H68C H 0.430715 0.832947 0.765325 0.050 Uiso 1 1 calc R U . . .
Bi3 Bi 0.6002(2) 0.7661(5) 0.7829(7) 0.0396(14) Uani 0.094(5) 1 d . . P A 2
Bi4 Bi 0.39551(14) 0.2642(3) 0.7243(3) 0.0137(6) Uani 0.094(5) 1 d . . P A 2
K1 K 0.60977(3) 0.39337(5) 0.98805(5) 0.02430(15) Uani 1 1 d . . . . .
O5 O 0.54585(13) 0.2849(2) 0.9620(2) 0.0452(9) Uani 1 1 d . . . . .
O6 O 0.51686(12) 0.4182(2) 0.8949(2) 0.0435(9) Uani 1 1 d . . . . .
O7 O 0.66114(13) 0.36942(19) 1.15394(18) 0.0378(8) Uani 1 1 d . . . . .
O8 O 0.61940(12) 0.50051(18) 1.09789(19) 0.0361(8) Uani 1 1 d . . . . .
O9 O 0.66351(17) 0.3234(2) 0.9302(3) 0.0517(10) Uani 1 1 d . . . . .
O10 O 0.64013(17) 0.4637(2) 0.8928(2) 0.0503(10) Uani 1 1 d . . . . .
N5 N 0.64419(15) 0.2492(2) 1.0459(2) 0.0364(8) Uani 1 1 d . . . . .
N6 N 0.57478(16) 0.5387(3) 0.9349(3) 0.0429(11) Uani 1 1 d . . . . .
C69 C 0.6041(2) 0.2051(3) 1.0385(3) 0.0422(11) Uani 1 1 d . . . . .
H69A H 0.612753 0.154399 1.043833 0.051 Uiso 1 1 calc R U . . .
H69B H 0.596702 0.217210 1.081915 0.051 Uiso 1 1 calc R U . . .
C70 C 0.5640(2) 0.2145(3) 0.9664(3) 0.0421(12) Uani 1 1 d . . . . .
H70A H 0.571583 0.206957 0.922279 0.050 Uiso 1 1 calc R U . . .
H70B H 0.541217 0.178840 0.962892 0.050 Uiso 1 1 calc R U . . .
C71 C 0.50599(17) 0.2938(3) 0.8968(3) 0.0432(12) Uani 1 1 d . . . . .
H71A H 0.484225 0.257391 0.896167 0.052 Uiso 1 1 calc R U . . .
H71B H 0.511295 0.286927 0.850294 0.052 Uiso 1 1 calc R U . . .
C72 C 0.48649(18) 0.3657(3) 0.8941(3) 0.0434(12) Uani 1 1 d . . . . .
H72A H 0.458054 0.370361 0.846606 0.052 Uiso 1 1 calc R U . . .
H72B H 0.479736 0.372040 0.939230 0.052 Uiso 1 1 calc R U . . .
C73 C 0.49934(19) 0.4872(3) 0.8880(3) 0.0460(13) Uani 1 1 d . . . . .
H73A H 0.497347 0.500679 0.936320 0.055 Uiso 1 1 calc R U . . .
H73B H 0.468773 0.489082 0.845029 0.055 Uiso 1 1 calc R U . . .
C74 C 0.5305(2) 0.5392(3) 0.8723(4) 0.0576(19) Uani 1 1 d . . . . .
H74 H 0.521630 0.567700 0.827184 0.069 Uiso 1 1 calc R U . . .
C75 C 0.6637(3) 0.2167(3) 0.9997(4) 0.0534(15) Uani 1 1 d . . . . .
H75A H 0.639426 0.198508 0.951289 0.064 Uiso 1 1 calc R U . . .
H75B H 0.682402 0.175933 1.028253 0.064 Uiso 1 1 calc R U . . .
C76 C 0.69309(19) 0.2697(3) 0.9796(4) 0.0501(12) Uani 1 1 d . . . . .
H76A H 0.715999 0.291462 1.027352 0.060 Uiso 1 1 calc R U . . .
H76B H 0.708629 0.244835 0.952660 0.060 Uiso 1 1 calc R U . . .
C77 C 0.6841(2) 0.3646(3) 0.8940(4) 0.0530(16) Uani 1 1 d . . . . .
H77A H 0.692292 0.333966 0.860147 0.064 Uiso 1 1 calc R U . . .
H77B H 0.712119 0.385497 0.933729 0.064 Uiso 1 1 calc R U . . .
C78 C 0.6545(2) 0.4216(3) 0.8479(3) 0.0519(15) Uani 1 1 d . . . . .
H78A H 0.670673 0.451420 0.825706 0.062 Uiso 1 1 calc R U . . .
H78B H 0.628053 0.400674 0.804574 0.062 Uiso 1 1 calc R U . . .
C79 C 0.6147(2) 0.5232(3) 0.8513(3) 0.0481(14) Uani 1 1 d . . . . .
H79A H 0.585597 0.506892 0.810411 0.058 Uiso 1 1 calc R U . . .
H79B H 0.631117 0.548410 0.826198 0.058 Uiso 1 1 calc R U . . .
C80 C 0.6063(2) 0.5731(3) 0.9052(4) 0.0528(16) Uani 1 1 d . . . . .
H80A H 0.592825 0.617606 0.877607 0.063 Uiso 1 1 calc R U . . .
H80B H 0.635223 0.584961 0.949467 0.063 Uiso 1 1 calc R U . . .
C81 C 0.6758(2) 0.2504(3) 1.1275(3) 0.0457(12) Uani 1 1 d . . . . .
H81A H 0.705766 0.263528 1.131570 0.055 Uiso 1 1 calc R U . . .
H81B H 0.678111 0.201801 1.148431 0.055 Uiso 1 1 calc R U . . .
C82 C 0.6644(2) 0.2994(3) 1.1767(3) 0.0442(12) Uani 1 1 d . . . . .
H82A H 0.635436 0.284524 1.175844 0.053 Uiso 1 1 calc R U . . .
H82B H 0.687685 0.295401 1.230668 0.053 Uiso 1 1 calc R U . . .
C83 C 0.6509(2) 0.4175(3) 1.1991(3) 0.0391(11) Uani 1 1 d . . . . .
H83A H 0.673745 0.413238 1.253403 0.047 Uiso 1 1 calc R U . . .
H83B H 0.621449 0.404739 1.197560 0.047 Uiso 1 1 calc R U . . .
C84 C 0.6493(2) 0.4910(3) 1.1745(3) 0.0424(13) Uani 1 1 d . . . . .
H84A H 0.640305 0.521676 1.207340 0.051 Uiso 1 1 calc R U . . .
H84B H 0.679626 0.505822 1.181881 0.051 Uiso 1 1 calc R U . . .
C85 C 0.61600(19) 0.5721(3) 1.0735(3) 0.0406(11) Uani 1 1 d . . . . .
H85A H 0.643789 0.585593 1.069119 0.049 Uiso 1 1 calc R U . . .
H85B H 0.613294 0.603047 1.112967 0.049 Uiso 1 1 calc R U . . .
C86 C 0.5769(2) 0.5839(3) 0.9982(4) 0.0563(17) Uani 1 1 d . . . . .
H86A H 0.549187 0.576526 1.005174 0.068 Uiso 1 1 calc R U . . .
H86B H 0.577172 0.634050 0.983081 0.068 Uiso 1 1 calc R U . . .
K2 K 0.36822(3) 0.88040(5) 0.49057(5) 0.02207(14) Uani 1 1 d . . . . .
O11 O 0.39503(11) 0.74229(17) 0.5120(2) 0.0314(6) Uani 1 1 d . . . . .
O12 O 0.45868(10) 0.85110(17) 0.53736(18) 0.0276(6) Uani 1 1 d . . . . .
O13 O 0.29646(10) 0.86064(18) 0.52951(17) 0.0290(6) Uani 1 1 d . . . . .
O14 O 0.37142(10) 0.93289(17) 0.62774(17) 0.0277(6) Uani 1 1 d . . . . .
O15 O 0.33200(11) 0.86817(18) 0.32391(18) 0.0316(6) Uani 1 1 d . . . . .
O16 O 0.37017(11) 0.99303(17) 0.40089(18) 0.0290(6) Uani 1 1 d . . . . .
N7 N 0.30189(11) 0.7736(2) 0.4116(2) 0.0293(6) Uani 1 1 d . . . . .
N8 N 0.42929(13) 0.9923(2) 0.5640(2) 0.0294(7) Uani 1 1 d . . . . .
C87 C 0.31774(16) 0.7103(2) 0.4604(3) 0.0352(10) Uani 1 1 d . . . . .
H87A H 0.296653 0.670721 0.435572 0.042 Uiso 1 1 calc R U . . .
H87B H 0.317338 0.719884 0.510808 0.042 Uiso 1 1 calc R U . . .
C88 C 0.36456(17) 0.6873(3) 0.4744(4) 0.0388(11) Uani 1 1 d . . . . .
H88A H 0.373101 0.644022 0.506831 0.047 Uiso 1 1 calc R U . . .
H88B H 0.365325 0.676228 0.424568 0.047 Uiso 1 1 calc R U . . .
C89 C 0.43826(16) 0.7270(2) 0.5165(3) 0.0333(9) Uani 1 1 d . . . . .
H89A H 0.437112 0.727943 0.464105 0.040 Uiso 1 1 calc R U . . .
H89B H 0.447758 0.678934 0.538354 0.040 Uiso 1 1 calc R U . . .
C90 C 0.47196(14) 0.7817(2) 0.5676(3) 0.0303(8) Uani 1 1 d . . . . .
H90A H 0.473981 0.779232 0.620577 0.036 Uiso 1 1 calc R U . . .
H90B H 0.502014 0.771050 0.570564 0.036 Uiso 1 1 calc R U . . .
C91 C 0.48901(16) 0.9031(2) 0.5862(3) 0.0311(9) Uani 1 1 d . . . . .
H91A H 0.518668 0.897285 0.585685 0.037 Uiso 1 1 calc R U . . .
H91B H 0.492986 0.896223 0.639963 0.037 Uiso 1 1 calc R U . . .
C92 C 0.47184(16) 0.9762(2) 0.5600(3) 0.0334(9) Uani 1 1 d . . . . .
H92A H 0.494816 1.010864 0.592255 0.040 Uiso 1 1 calc R U . . .
H92B H 0.467508 0.982241 0.505942 0.040 Uiso 1 1 calc R U . . .
C93 C 0.25884(14) 0.8002(2) 0.4087(3) 0.0304(8) Uani 1 1 d . . . . .
H93A H 0.234955 0.765025 0.381137 0.036 Uiso 1 1 calc R U . . .
H93B H 0.250691 0.844782 0.378522 0.036 Uiso 1 1 calc R U . . .
C94 C 0.26025(15) 0.8139(3) 0.4874(3) 0.0314(9) Uani 1 1 d . . . . .
H94A H 0.231580 0.835445 0.481469 0.038 Uiso 1 1 calc R U . . .
H94B H 0.264370 0.768649 0.515856 0.038 Uiso 1 1 calc R U . . .
C95 C 0.31006(16) 0.8590(3) 0.6108(3) 0.0370(10) Uani 1 1 d . . . . .
H95A H 0.329467 0.817233 0.633634 0.044 Uiso 1 1 calc R U . . .
H95B H 0.283321 0.854981 0.621344 0.044 Uiso 1 1 calc R U . . .
C96 C 0.33521(16) 0.9254(3) 0.6466(3) 0.0371(10) Uani 1 1 d . . . . .
H96A H 0.314985 0.966876 0.627439 0.044 Uiso 1 1 calc R U . . .
H96B H 0.346332 0.923161 0.703511 0.044 Uiso 1 1 calc R U . . .
C97 C 0.39471(17) 0.9986(3) 0.6570(3) 0.0361(10) Uani 1 1 d . . . . .
H97A H 0.402156 1.003305 0.712607 0.043 Uiso 1 1 calc R U . . .
H97B H 0.375295 1.038986 0.629135 0.043 Uiso 1 1 calc R U . . .
C98 C 0.43769(17) 0.9995(3) 0.6457(3) 0.0358(10) Uani 1 1 d . . . . .
H98A H 0.453809 1.044589 0.666295 0.043 Uiso 1 1 calc R U . . .
H98B H 0.457372 0.960194 0.675739 0.043 Uiso 1 1 calc R U . . .
C99 C 0.29679(17) 0.7603(3) 0.3324(3) 0.0373(10) Uani 1 1 d . . . . .
H99A H 0.269980 0.730146 0.304984 0.045 Uiso 1 1 calc R U . . .
H99B H 0.323280 0.733472 0.335407 0.045 Uiso 1 1 calc R U . . .
C100 C 0.29203(18) 0.8265(3) 0.2857(3) 0.0375(10) Uani 1 1 d . . . . .
H10D H 0.287899 0.813940 0.232933 0.045 Uiso 1 1 calc R U . . .
H10E H 0.265482 0.853911 0.281473 0.045 Uiso 1 1 calc R U . . .
C101 C 0.32819(18) 0.9323(3) 0.2823(3) 0.0351(9) Uani 1 1 d . . . . .
H10F H 0.300140 0.957213 0.274446 0.042 Uiso 1 1 calc R U . . .
H10G H 0.326890 0.921423 0.230873 0.042 Uiso 1 1 calc R U . . .
C102 C 0.36740(19) 0.9786(3) 0.3261(3) 0.0372(10) Uani 1 1 d . . . . .
H10H H 0.395267 0.954834 0.331112 0.045 Uiso 1 1 calc R U . . .
H10I H 0.364329 1.023661 0.297738 0.045 Uiso 1 1 calc R U . . .
C103 C 0.39605(18) 1.0545(2) 0.4351(3) 0.0359(10) Uani 1 1 d . . . . .
H10J H 0.378944 1.097504 0.409087 0.043 Uiso 1 1 calc R U . . .
H10K H 0.424151 1.053627 0.428386 0.043 Uiso 1 1 calc R U . . .
C104 C 0.40732(18) 1.0571(2) 0.5213(3) 0.0355(10) Uani 1 1 d . . . . .
H10L H 0.427309 1.098138 0.544957 0.043 Uiso 1 1 calc R U . . .
H10M H 0.379255 1.064966 0.527005 0.043 Uiso 1 1 calc R U . . .
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'
K K 0.2009 0.2494 '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'
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 O2 92.79(12) . . ?
O1 Bi1 N1 75.45(11) . . ?
O1 Bi1 N2 122.00(12) . . ?
O2 Bi1 N1 132.84(12) . . ?
O2 Bi1 N2 74.54(11) . . ?
N2 Bi1 N1 74.04(11) . . ?
C1 O1 Bi1 117.1(2) . . ?
C1 O1 Bi4 111.5(3) . . ?
C22 O2 Bi1 115.9(2) . . ?
C22 O2 Bi4 112.6(3) . . ?
C6 N1 Bi1 113.2(2) . . ?
C6 N1 Bi4 122.3(3) . . ?
C15 N1 Bi1 113.1(2) . . ?
C15 N1 C6 125.0(3) . . ?
C15 N1 Bi4 107.5(3) . . ?
C20 N2 Bi1 113.6(2) . . ?
C20 N2 Bi4 106.3(3) . . ?
C21 N2 Bi1 114.2(3) . . ?
C21 N2 C20 125.3(3) . . ?
C21 N2 Bi4 124.1(3) . . ?
O1 C1 C2 120.4(3) . . ?
O1 C1 C6 118.9(3) . . ?
C2 C1 C6 120.7(3) . . ?
C1 C2 C11 120.5(3) . . ?
C3 C2 C1 117.6(3) . . ?
C3 C2 C11 121.8(3) . . ?
C2 C3 H3 118.3 . . ?
C4 C3 C2 123.4(3) . . ?
C4 C3 H3 118.3 . . ?
C3 C4 C5 117.8(3) . . ?
C3 C4 C7 120.3(3) . . ?
C5 C4 C7 121.8(3) . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.4(3) . . ?
C6 C5 H5 119.3 . . ?
N1 C6 C1 115.3(3) . . ?
C5 C6 N1 125.7(3) . . ?
C5 C6 C1 119.0(3) . . ?
C8 C7 C4 111.0(3) . . ?
C8 C7 C9 107.1(4) . . ?
C8 C7 C10 108.8(4) . . ?
C9 C7 C4 112.3(4) . . ?
C10 C7 C4 109.5(3) . . ?
C10 C7 C9 108.1(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2 C11 C14 110.0(3) . . ?
C12 C11 C2 110.3(3) . . ?
C12 C11 C14 109.8(4) . . ?
C13 C11 C2 111.4(3) . . ?
C13 C11 C12 107.5(4) . . ?
C13 C11 C14 107.8(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C20 116.1(3) . . ?
C16 C15 N1 124.9(3) . . ?
C16 C15 C20 118.8(3) . . ?
C15 C16 H16 119.2 . . ?
C15 C16 C17 121.5(4) . . ?
C17 C16 H16 119.2 . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.2(4) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.5(4) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.3 . . ?
C18 C19 C20 121.3(4) . . ?
C20 C19 H19 119.3 . . ?
N2 C20 C15 116.8(3) . . ?
C19 C20 N2 124.5(3) . . ?
C19 C20 C15 118.5(4) . . ?
N2 C21 C22 114.6(3) . . ?
C26 C21 N2 125.5(4) . . ?
C26 C21 C22 119.9(4) . . ?
O2 C22 C21 118.3(3) . . ?
O2 C22 C23 121.5(4) . . ?
C23 C22 C21 120.2(3) . . ?
C22 C23 C31 120.1(4) . . ?
C24 C23 C22 117.6(4) . . ?
C24 C23 C31 122.2(4) . . ?
C23 C24 H24 118.5 . . ?
C25 C24 C23 123.1(4) . . ?
C25 C24 H24 118.5 . . ?
C24 C25 C27 119.5(4) . . ?
C26 C25 C24 118.2(4) . . ?
C26 C25 C27 122.2(4) . . ?
C21 C26 C25 120.9(4) . . ?
C21 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C28 C27 C25 109.2(4) . . ?
C28 C27 C29 109.3(4) . . ?
C29 C27 C25 109.1(4) . . ?
C30 C27 C25 112.8(4) . . ?
C30 C27 C28 107.8(4) . . ?
C30 C27 C29 108.6(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C23 C31 C32 110.2(4) . . ?
C23 C31 C33 111.5(4) . . ?
C23 C31 C34 111.0(4) . . ?
C33 C31 C32 107.3(3) . . ?
C34 C31 C32 108.4(4) . . ?
C34 C31 C33 108.4(4) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O3 Bi2 O4 91.70(10) . . ?
O3 Bi2 N3 74.36(12) . . ?
O3 Bi2 N4 126.09(11) . . ?
O4 Bi2 N3 126.72(12) . . ?
O4 Bi2 N4 73.69(11) . . ?
N4 Bi2 N3 74.52(12) . . ?
C35 O3 Bi2 115.7(2) . . ?
C35 O3 Bi3 114.5(3) . . ?
C56 O4 Bi2 117.0(2) . . ?
C56 O4 Bi3 116.3(3) . . ?
C36 N3 Bi2 114.2(3) . . ?
C36 N3 C49 123.0(3) . . ?
C36 N3 Bi3 107.9(4) . . ?
C49 N3 Bi2 112.2(2) . . ?
C49 N3 Bi3 113.6(3) . . ?
C54 N4 Bi2 112.6(2) . . ?
C54 N4 Bi3 115.7(3) . . ?
C55 N4 Bi2 116.5(2) . . ?
C55 N4 C54 125.8(3) . . ?
C55 N4 Bi3 110.0(4) . . ?
O3 C35 C36 118.2(4) . . ?
O3 C35 C40 121.6(4) . . ?
C40 C35 C36 120.2(3) . . ?
N3 C36 C35 115.4(3) . . ?
N3 C36 C37 124.8(4) . . ?
C37 C36 C35 119.7(4) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.6(4) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 C39 118.8(4) . . ?
C37 C38 C45 121.1(4) . . ?
C39 C38 C45 120.1(4) . . ?
C38 C39 H39 118.5 . . ?
C38 C39 C40 123.0(4) . . ?
C40 C39 H39 118.5 . . ?
C35 C40 C39 117.7(4) . . ?
C35 C40 C41 120.6(3) . . ?
C39 C40 C41 121.7(4) . . ?
C40 C41 C42 111.3(3) . . ?
C40 C41 C44 108.7(4) . . ?
C42 C41 C44 108.8(4) . . ?
C43 C41 C40 111.8(4) . . ?
C43 C41 C42 107.4(4) . . ?
C43 C41 C44 108.7(4) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C38 108.5(4) . . ?
C47 C45 C38 110.7(4) . . ?
C47 C45 C46 109.6(4) . . ?
C48 C45 C38 112.1(4) . . ?
C48 C45 C46 108.4(4) . . ?
C48 C45 C47 107.4(4) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N3 C49 C54 116.8(3) . . ?
C50 C49 N3 124.1(4) . . ?
C50 C49 C54 119.1(4) . . ?
C49 C50 H50 119.5 . . ?
C51 C50 C49 120.9(4) . . ?
C51 C50 H50 119.5 . . ?
C50 C51 H51 119.9 . . ?
C52 C51 C50 120.3(4) . . ?
C52 C51 H51 119.9 . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 119.9(4) . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 119.4 . . ?
C52 C53 C54 121.1(4) . . ?
C54 C53 H53 119.4 . . ?
N4 C54 C49 116.5(3) . . ?
N4 C54 C53 124.8(3) . . ?
C53 C54 C49 118.6(3) . . ?
N4 C55 C56 114.3(3) . . ?
C60 C55 N4 126.9(3) . . ?
C60 C55 C56 118.7(3) . . ?
O4 C56 C55 118.3(3) . . ?
O4 C56 C57 121.7(3) . . ?
C57 C56 C55 120.0(3) . . ?
C56 C57 C65 120.2(3) . . ?
C58 C57 C56 118.4(3) . . ?
C58 C57 C65 121.4(3) . . ?
C57 C58 H58 118.4 . . ?
C59 C58 C57 123.1(3) . . ?
C59 C58 H58 118.4 . . ?
C58 C59 C61 123.5(3) . . ?
C60 C59 C58 117.4(3) . . ?
C60 C59 C61 119.2(3) . . ?
C55 C60 C59 122.3(3) . . ?
C55 C60 H60 118.8 . . ?
C59 C60 H60 118.8 . . ?
C62 C61 C59 109.6(3) . . ?
C62 C61 C64 107.7(4) . . ?
C63 C61 C59 110.7(3) . . ?
C63 C61 C62 108.2(4) . . ?
C63 C61 C64 108.0(4) . . ?
C64 C61 C59 112.4(4) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C57 C65 C67 109.9(3) . . ?
C66 C65 C57 111.7(4) . . ?
C66 C65 C67 108.0(4) . . ?
C66 C65 C68 107.2(4) . . ?
C68 C65 C57 110.5(3) . . ?
C68 C65 C67 109.4(4) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O3 Bi3 N3 77.3(2) . . ?
O3 Bi3 N4 138.3(5) . . ?
O4 Bi3 O3 103.7(7) . . ?
O4 Bi3 N3 139.8(6) . . ?
O4 Bi3 N4 79.2(3) . . ?
N4 Bi3 N3 75.2(3) . . ?
O1 Bi4 O2 78.8(3) . . ?
N1 Bi4 O1 71.7(2) . . ?
N1 Bi4 O2 123.2(4) . . ?
N1 Bi4 N2 78.1(2) . . ?
N2 Bi4 O1 112.2(4) . . ?
N2 Bi4 O2 69.83(18) . . ?
O5 K1 O6 59.15(12) . . ?
O5 K1 O7 96.79(11) . . ?
O5 K1 O8 118.83(12) . . ?
O5 K1 N5 62.58(12) . . ?
O5 K1 N6 117.15(13) . . ?
O6 K1 O7 132.11(12) . . ?
O6 K1 N5 121.35(12) . . ?
O6 K1 N6 58.65(12) . . ?
O7 K1 N5 60.24(10) . . ?
O7 K1 N6 118.15(12) . . ?
O8 K1 O6 95.39(11) . . ?
O8 K1 O7 58.33(10) . . ?
O8 K1 N5 118.18(11) . . ?
O8 K1 N6 60.09(12) . . ?
O9 K1 O5 98.20(14) . . ?
O9 K1 O6 121.71(14) . . ?
O9 K1 O7 100.95(12) . . ?
O9 K1 O8 138.07(14) . . ?
O9 K1 N5 60.70(12) . . ?
O9 K1 N6 121.12(14) . . ?
O10 K1 O5 133.26(13) . . ?
O10 K1 O6 96.10(14) . . ?
O10 K1 O7 125.91(13) . . ?
O10 K1 O8 101.13(12) . . ?
O10 K1 O9 59.43(13) . . ?
O10 K1 N5 119.65(13) . . ?
O10 K1 N6 62.07(15) . . ?
N5 K1 N6 178.05(14) . . ?
C70 O5 K1 113.3(3) . . ?
C71 O5 K1 114.8(3) . . ?
C71 O5 C70 112.0(4) . . ?
C72 O6 K1 117.5(3) . . ?
C72 O6 C73 112.8(5) . . ?
C73 O6 K1 120.0(3) . . ?
C82 O7 K1 114.9(3) . . ?
C82 O7 C83 115.6(4) . . ?
C83 O7 K1 113.2(3) . . ?
C84 O8 K1 119.8(3) . . ?
C84 O8 C85 113.1(4) . . ?
C85 O8 K1 117.7(3) . . ?
C76 O9 K1 115.9(3) . . ?
C77 O9 K1 117.7(4) . . ?
C77 O9 C76 112.3(5) . . ?
C78 O10 K1 116.8(3) . . ?
C78 O10 C79 112.3(5) . . ?
C79 O10 K1 116.8(4) . . ?
C69 N5 K1 106.8(3) . . ?
C75 N5 K1 111.2(3) . . ?
C75 N5 C69 108.3(4) . . ?
C75 N5 C81 111.4(5) . . ?
C81 N5 K1 111.6(3) . . ?
C81 N5 C69 107.4(4) . . ?
C74 N6 K1 113.3(4) . . ?
C74 N6 C80 107.3(5) . . ?
C74 N6 C86 111.0(6) . . ?
C80 N6 K1 106.9(4) . . ?
C86 N6 K1 112.3(3) . . ?
C86 N6 C80 105.5(5) . . ?
N5 C69 H69A 108.6 . . ?
N5 C69 H69B 108.6 . . ?
H69A C69 H69B 107.5 . . ?
C70 C69 N5 114.8(4) . . ?
C70 C69 H69A 108.6 . . ?
C70 C69 H69B 108.6 . . ?
O5 C70 C69 110.6(4) . . ?
O5 C70 H70A 109.5 . . ?
O5 C70 H70B 109.5 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 108.1 . . ?
O5 C71 H71A 109.3 . . ?
O5 C71 H71B 109.3 . . ?
O5 C71 C72 111.8(4) . . ?
H71A C71 H71B 107.9 . . ?
C72 C71 H71A 109.3 . . ?
C72 C71 H71B 109.3 . . ?
O6 C72 C71 110.1(5) . . ?
O6 C72 H72A 109.6 . . ?
O6 C72 H72B 109.6 . . ?
C71 C72 H72A 109.6 . . ?
C71 C72 H72B 109.6 . . ?
H72A C72 H72B 108.1 . . ?
O6 C73 H73A 109.9 . . ?
O6 C73 H73B 109.9 . . ?
O6 C73 C74 108.9(5) . . ?
H73A C73 H73B 108.3 . . ?
C74 C73 H73A 109.9 . . ?
C74 C73 H73B 109.9 . . ?
N6 C74 C73 110.9(5) . . ?
N6 C74 H74 124.6 . . ?
C73 C74 H74 124.6 . . ?
N5 C75 H75A 109.2 . . ?
N5 C75 H75B 109.2 . . ?
N5 C75 C76 111.9(5) . . ?
H75A C75 H75B 107.9 . . ?
C76 C75 H75A 109.2 . . ?
C76 C75 H75B 109.2 . . ?
O9 C76 C75 107.3(5) . . ?
O9 C76 H76A 110.3 . . ?
O9 C76 H76B 110.3 . . ?
C75 C76 H76A 110.3 . . ?
C75 C76 H76B 110.3 . . ?
H76A C76 H76B 108.5 . . ?
O9 C77 H77A 109.3 . . ?
O9 C77 H77B 109.3 . . ?
O9 C77 C78 111.4(5) . . ?
H77A C77 H77B 108.0 . . ?
C78 C77 H77A 109.3 . . ?
C78 C77 H77B 109.3 . . ?
O10 C78 C77 111.1(5) . . ?
O10 C78 H78A 109.4 . . ?
O10 C78 H78B 109.4 . . ?
C77 C78 H78A 109.4 . . ?
C77 C78 H78B 109.4 . . ?
H78A C78 H78B 108.0 . . ?
O10 C79 H79A 109.6 . . ?
O10 C79 H79B 109.6 . . ?
O10 C79 C80 110.3(4) . . ?
H79A C79 H79B 108.1 . . ?
C80 C79 H79A 109.6 . . ?
C80 C79 H79B 109.6 . . ?
N6 C80 H80A 109.6 . . ?
N6 C80 H80B 109.6 . . ?
C79 C80 N6 110.3(5) . . ?
C79 C80 H80A 109.6 . . ?
C79 C80 H80B 109.6 . . ?
H80A C80 H80B 108.1 . . ?
N5 C81 H81A 108.4 . . ?
N5 C81 H81B 108.4 . . ?
N5 C81 C82 115.7(4) . . ?
H81A C81 H81B 107.4 . . ?
C82 C81 H81A 108.4 . . ?
C82 C81 H81B 108.4 . . ?
O7 C82 C81 113.7(4) . . ?
O7 C82 H82A 108.8 . . ?
O7 C82 H82B 108.8 . . ?
C81 C82 H82A 108.8 . . ?
C81 C82 H82B 108.8 . . ?
H82A C82 H82B 107.7 . . ?
O7 C83 H83A 108.8 . . ?
O7 C83 H83B 108.8 . . ?
O7 C83 C84 113.7(4) . . ?
H83A C83 H83B 107.7 . . ?
C84 C83 H83A 108.8 . . ?
C84 C83 H83B 108.8 . . ?
O8 C84 C83 112.2(5) . . ?
O8 C84 H84A 109.2 . . ?
O8 C84 H84B 109.2 . . ?
C83 C84 H84A 109.2 . . ?
C83 C84 H84B 109.2 . . ?
H84A C84 H84B 107.9 . . ?
O8 C85 H85A 109.2 . . ?
O8 C85 H85B 109.2 . . ?
O8 C85 C86 112.1(4) . . ?
H85A C85 H85B 107.9 . . ?
C86 C85 H85A 109.2 . . ?
C86 C85 H85B 109.2 . . ?
N6 C86 C85 115.6(5) . . ?
N6 C86 H86A 108.4 . . ?
N6 C86 H86B 108.4 . . ?
C85 C86 H86A 108.4 . . ?
C85 C86 H86B 108.4 . . ?
H86A C86 H86B 107.4 . . ?
O11 K2 O12 61.77(9) . . ?
O11 K2 O13 95.16(10) . . ?
O11 K2 O14 108.76(10) . . ?
O11 K2 O15 92.44(10) . . ?
O11 K2 O16 137.57(10) . . ?
O11 K2 N7 62.24(11) . . ?
O11 K2 N8 121.40(11) . . ?
O12 K2 O13 143.43(10) . . ?
O12 K2 O15 102.34(10) . . ?
O12 K2 N7 119.89(10) . . ?
O12 K2 N8 63.45(11) . . ?
O13 K2 O15 106.90(9) . . ?
O13 K2 N7 60.54(9) . . ?
O13 K2 N8 117.94(11) . . ?
O14 K2 O12 99.79(9) . . ?
O14 K2 O13 58.88(9) . . ?
O14 K2 O15 154.75(10) . . ?
O14 K2 N7 117.25(10) . . ?
O14 K2 N8 62.35(10) . . ?
O16 K2 O12 92.45(10) . . ?
O16 K2 O13 121.39(10) . . ?
O16 K2 O14 108.48(10) . . ?
O16 K2 O15 58.77(9) . . ?
O16 K2 N7 115.42(10) . . ?
O16 K2 N8 62.13(10) . . ?
N7 K2 O15 60.42(9) . . ?
N8 K2 O15 118.20(10) . . ?
N8 K2 N7 176.36(12) . . ?
C88 O11 K2 120.9(3) . . ?
C88 O11 C89 111.0(4) . . ?
C89 O11 K2 117.1(3) . . ?
C90 O12 K2 114.4(2) . . ?
C90 O12 C91 111.1(3) . . ?
C91 O12 K2 115.3(3) . . ?
C94 O13 K2 122.1(2) . . ?
C94 O13 C95 113.4(3) . . ?
C95 O13 K2 113.1(2) . . ?
C96 O14 K2 121.6(3) . . ?
C96 O14 C97 111.0(4) . . ?
C97 O14 K2 118.2(3) . . ?
C100 O15 K2 117.2(3) . . ?
C101 O15 K2 116.4(3) . . ?
C101 O15 C100 109.8(4) . . ?
C102 O16 K2 118.3(3) . . ?
C103 O16 K2 120.9(3) . . ?
C103 O16 C102 112.6(4) . . ?
C87 N7 K2 104.7(3) . . ?
C87 N7 C93 111.7(3) . . ?
C87 N7 C99 111.7(4) . . ?
C93 N7 K2 106.3(3) . . ?
C99 N7 K2 112.5(3) . . ?
C99 N7 C93 109.7(4) . . ?
C92 N8 K2 108.1(3) . . ?
C92 N8 C98 109.2(4) . . ?
C92 N8 C104 113.2(4) . . ?
C98 N8 K2 111.2(3) . . ?
C104 N8 K2 105.5(3) . . ?
C104 N8 C98 109.6(4) . . ?
N7 C87 H87A 108.8 . . ?
N7 C87 H87B 108.8 . . ?
N7 C87 C88 113.7(4) . . ?
H87A C87 H87B 107.7 . . ?
C88 C87 H87A 108.8 . . ?
C88 C87 H87B 108.8 . . ?
O11 C88 C87 109.3(4) . . ?
O11 C88 H88A 109.8 . . ?
O11 C88 H88B 109.8 . . ?
C87 C88 H88A 109.8 . . ?
C87 C88 H88B 109.8 . . ?
H88A C88 H88B 108.3 . . ?
O11 C89 H89A 109.7 . . ?
O11 C89 H89B 109.7 . . ?
O11 C89 C90 109.7(4) . . ?
H89A C89 H89B 108.2 . . ?
C90 C89 H89A 109.7 . . ?
C90 C89 H89B 109.7 . . ?
O12 C90 C89 110.5(3) . . ?
O12 C90 H90A 109.6 . . ?
O12 C90 H90B 109.6 . . ?
C89 C90 H90A 109.6 . . ?
C89 C90 H90B 109.6 . . ?
H90A C90 H90B 108.1 . . ?
O12 C91 H91A 109.5 . . ?
O12 C91 H91B 109.5 . . ?
O12 C91 C92 110.9(4) . . ?
H91A C91 H91B 108.0 . . ?
C92 C91 H91A 109.5 . . ?
C92 C91 H91B 109.5 . . ?
N8 C92 C91 113.9(4) . . ?
N8 C92 H92A 108.8 . . ?
N8 C92 H92B 108.8 . . ?
C91 C92 H92A 108.8 . . ?
C91 C92 H92B 108.8 . . ?
H92A C92 H92B 107.7 . . ?
N7 C93 H93A 108.8 . . ?
N7 C93 H93B 108.8 . . ?
N7 C93 C94 113.9(4) . . ?
H93A C93 H93B 107.7 . . ?
C94 C93 H93A 108.8 . . ?
C94 C93 H93B 108.8 . . ?
O13 C94 C93 109.2(3) . . ?
O13 C94 H94A 109.8 . . ?
O13 C94 H94B 109.8 . . ?
C93 C94 H94A 109.8 . . ?
C93 C94 H94B 109.8 . . ?
H94A C94 H94B 108.3 . . ?
O13 C95 H95A 109.8 . . ?
O13 C95 H95B 109.8 . . ?
O13 C95 C96 109.6(4) . . ?
H95A C95 H95B 108.2 . . ?
C96 C95 H95A 109.8 . . ?
C96 C95 H95B 109.8 . . ?
O14 C96 C95 109.4(4) . . ?
O14 C96 H96A 109.8 . . ?
O14 C96 H96B 109.8 . . ?
C95 C96 H96A 109.8 . . ?
C95 C96 H96B 109.8 . . ?
H96A C96 H96B 108.2 . . ?
O14 C97 H97A 109.9 . . ?
O14 C97 H97B 109.9 . . ?
O14 C97 C98 109.1(4) . . ?
H97A C97 H97B 108.3 . . ?
C98 C97 H97A 109.9 . . ?
C98 C97 H97B 109.9 . . ?
N8 C98 C97 113.0(4) . . ?
N8 C98 H98A 109.0 . . ?
N8 C98 H98B 109.0 . . ?
C97 C98 H98A 109.0 . . ?
C97 C98 H98B 109.0 . . ?
H98A C98 H98B 107.8 . . ?
N7 C99 H99A 108.7 . . ?
N7 C99 H99B 108.7 . . ?
N7 C99 C100 114.1(4) . . ?
H99A C99 H99B 107.6 . . ?
C100 C99 H99A 108.7 . . ?
C100 C99 H99B 108.7 . . ?
O15 C100 C99 108.3(4) . . ?
O15 C100 H10D 110.0 . . ?
O15 C100 H10E 110.0 . . ?
C99 C100 H10D 110.0 . . ?
C99 C100 H10E 110.0 . . ?
H10D C100 H10E 108.4 . . ?
O15 C101 H10F 109.7 . . ?
O15 C101 H10G 109.7 . . ?
O15 C101 C102 109.7(4) . . ?
H10F C101 H10G 108.2 . . ?
C102 C101 H10F 109.7 . . ?
C102 C101 H10G 109.7 . . ?
O16 C102 C101 110.1(4) . . ?
O16 C102 H10H 109.6 . . ?
O16 C102 H10I 109.6 . . ?
C101 C102 H10H 109.6 . . ?
C101 C102 H10I 109.6 . . ?
H10H C102 H10I 108.2 . . ?
O16 C103 H10J 109.7 . . ?
O16 C103 H10K 109.7 . . ?
O16 C103 C104 109.9(4) . . ?
H10J C103 H10K 108.2 . . ?
C104 C103 H10J 109.7 . . ?
C104 C103 H10K 109.7 . . ?
N8 C104 C103 113.9(4) . . ?
N8 C104 H10L 108.8 . . ?
N8 C104 H10M 108.8 . . ?
C103 C104 H10L 108.8 . . ?
C103 C104 H10M 108.8 . . ?
H10L C104 H10M 107.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 O1 2.132(3) . ?
Bi1 O2 2.161(3) . ?
Bi1 N1 2.244(3) . ?
Bi1 N2 2.209(3) . ?
O1 C1 1.350(4) . ?
O1 Bi4 2.434(8) . ?
O2 C22 1.343(4) . ?
O2 Bi4 2.464(6) . ?
N1 C6 1.402(4) . ?
N1 C15 1.397(5) . ?
N1 Bi4 2.121(6) . ?
N2 C20 1.402(5) . ?
N2 C21 1.400(5) . ?
N2 Bi4 2.136(5) . ?
C1 C2 1.403(5) . ?
C1 C6 1.426(5) . ?
C2 C3 1.400(5) . ?
C2 C11 1.535(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.396(5) . ?
C4 C5 1.397(5) . ?
C4 C7 1.537(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.402(5) . ?
C7 C8 1.517(6) . ?
C7 C9 1.532(7) . ?
C7 C10 1.518(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.534(6) . ?
C11 C13 1.528(6) . ?
C11 C14 1.546(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.396(5) . ?
C15 C20 1.432(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.402(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.392(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.399(5) . ?
C21 C22 1.425(5) . ?
C21 C26 1.395(5) . ?
C22 C23 1.409(5) . ?
C23 C24 1.404(5) . ?
C23 C31 1.526(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.401(6) . ?
C25 C26 1.396(5) . ?
C25 C27 1.537(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.532(6) . ?
C27 C29 1.533(7) . ?
C27 C30 1.526(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.552(5) . ?
C31 C33 1.547(6) . ?
C31 C34 1.541(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
Bi2 O3 2.191(3) . ?
Bi2 O4 2.197(3) . ?
Bi2 N3 2.219(3) . ?
Bi2 N4 2.218(3) . ?
O3 C35 1.346(4) . ?
O3 Bi3 2.031(10) . ?
O4 C56 1.346(4) . ?
O4 Bi3 1.973(11) . ?
N3 C36 1.403(5) . ?
N3 C49 1.405(5) . ?
N3 Bi3 2.229(8) . ?
N4 C54 1.401(4) . ?
N4 C55 1.398(5) . ?
N4 Bi3 2.174(9) . ?
C35 C36 1.426(6) . ?
C35 C40 1.405(6) . ?
C36 C37 1.407(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.390(6) . ?
C38 C39 1.396(6) . ?
C38 C45 1.553(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.407(5) . ?
C40 C41 1.540(6) . ?
C41 C42 1.544(6) . ?
C41 C43 1.537(6) . ?
C41 C44 1.545(6) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.537(7) . ?
C45 C47 1.536(6) . ?
C45 C48 1.530(8) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.403(5) . ?
C49 C54 1.427(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.388(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.383(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.397(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.401(5) . ?
C55 C56 1.433(5) . ?
C55 C60 1.393(5) . ?
C56 C57 1.406(5) . ?
C57 C58 1.398(5) . ?
C57 C65 1.544(5) . ?
C58 H58 0.9500 . ?
C58 C59 1.398(5) . ?
C59 C60 1.398(5) . ?
C59 C61 1.533(5) . ?
C60 H60 0.9500 . ?
C61 C62 1.526(6) . ?
C61 C63 1.526(6) . ?
C61 C64 1.529(6) . ?
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 C66 1.528(6) . ?
C65 C67 1.552(6) . ?
C65 C68 1.536(6) . ?
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 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
K1 O5 2.824(4) . ?
K1 O6 2.843(4) . ?
K1 O7 2.923(3) . ?
K1 O8 2.836(3) . ?
K1 O9 2.796(4) . ?
K1 O10 2.772(4) . ?
K1 N5 2.969(4) . ?
K1 N6 2.977(5) . ?
O5 C70 1.444(7) . ?
O5 C71 1.379(6) . ?
O6 C72 1.404(6) . ?
O6 C73 1.407(7) . ?
O7 C82 1.380(6) . ?
O7 C83 1.393(6) . ?
O8 C84 1.383(6) . ?
O8 C85 1.417(6) . ?
O9 C76 1.441(7) . ?
O9 C77 1.399(6) . ?
O10 C78 1.397(8) . ?
O10 C79 1.421(7) . ?
N5 C69 1.517(7) . ?
N5 C75 1.438(7) . ?
N5 C81 1.459(7) . ?
N6 C74 1.436(7) . ?
N6 C80 1.530(8) . ?
N6 C86 1.461(8) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.454(8) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.491(8) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.543(9) . ?
C74 H74 0.9500 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.553(9) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.465(10) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.508(10) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.480(8) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.457(7) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.479(8) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
K2 O11 2.723(3) . ?
K2 O12 2.778(3) . ?
K2 O13 2.800(3) . ?
K2 O14 2.770(3) . ?
K2 O15 2.898(3) . ?
K2 O16 2.751(3) . ?
K2 N7 2.877(4) . ?
K2 N8 2.836(4) . ?
O11 C88 1.407(6) . ?
O11 C89 1.422(5) . ?
O12 C90 1.421(5) . ?
O12 C91 1.426(5) . ?
O13 C94 1.422(5) . ?
O13 C95 1.425(5) . ?
O14 C96 1.399(6) . ?
O14 C97 1.438(6) . ?
O15 C100 1.435(6) . ?
O15 C101 1.424(6) . ?
O16 C102 1.424(6) . ?
O16 C103 1.421(5) . ?
N7 C87 1.466(6) . ?
N7 C93 1.486(5) . ?
N7 C99 1.476(5) . ?
N8 C92 1.472(6) . ?
N8 C98 1.475(6) . ?
N8 C104 1.474(6) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.513(7) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.523(7) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.491(7) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.513(6) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C96 1.495(7) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 C98 1.526(7) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C100 1.504(7) . ?
C100 H10D 0.9900 . ?
C100 H10E 0.9900 . ?
C101 H10F 0.9900 . ?
C101 H10G 0.9900 . ?
C101 C102 1.484(7) . ?
C102 H10H 0.9900 . ?
C102 H10I 0.9900 . ?
C103 H10J 0.9900 . ?
C103 H10K 0.9900 . ?
C103 C104 1.532(7) . ?
C104 H10L 0.9900 . ?
C104 H10M 0.9900 . ?
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 C2 179.1(3) . . . . ?
Bi1 O1 C1 C6 -1.1(4) . . . . ?
Bi1 O2 C22 C21 12.4(4) . . . . ?
Bi1 O2 C22 C23 -167.7(3) . . . . ?
Bi1 N1 C6 C1 1.1(4) . . . . ?
Bi1 N1 C6 C5 -177.5(3) . . . . ?
Bi1 N1 C15 C16 -158.5(3) . . . . ?
Bi1 N1 C15 C20 17.7(4) . . . . ?
Bi1 N2 C20 C15 -19.4(4) . . . . ?
Bi1 N2 C20 C19 156.1(3) . . . . ?
Bi1 N2 C21 C22 -11.2(4) . . . . ?
Bi1 N2 C21 C26 167.6(3) . . . . ?
O1 C1 C2 C3 -179.9(3) . . . . ?
O1 C1 C2 C11 0.5(5) . . . . ?
O1 C1 C6 N1 0.0(5) . . . . ?
O1 C1 C6 C5 178.7(3) . . . . ?
O2 C22 C23 C24 -178.9(4) . . . . ?
O2 C22 C23 C31 0.1(6) . . . . ?
N1 C15 C16 C17 177.2(4) . . . . ?
N1 C15 C20 N2 0.9(5) . . . . ?
N1 C15 C20 C19 -174.9(3) . . . . ?
N2 C21 C22 O2 -0.5(5) . . . . ?
N2 C21 C22 C23 179.5(3) . . . . ?
N2 C21 C26 C25 179.5(4) . . . . ?
C1 C2 C3 C4 1.6(5) . . . . ?
C1 C2 C11 C12 59.3(4) . . . . ?
C1 C2 C11 C13 178.7(4) . . . . ?
C1 C2 C11 C14 -61.9(5) . . . . ?
C2 C1 C6 N1 179.8(3) . . . . ?
C2 C1 C6 C5 -1.5(5) . . . . ?
C2 C3 C4 C5 -2.1(5) . . . . ?
C2 C3 C4 C7 -179.2(3) . . . . ?
C3 C2 C11 C12 -120.3(4) . . . . ?
C3 C2 C11 C13 -0.9(5) . . . . ?
C3 C2 C11 C14 118.5(4) . . . . ?
C3 C4 C5 C6 0.7(5) . . . . ?
C3 C4 C7 C8 -51.7(5) . . . . ?
C3 C4 C7 C9 -171.5(4) . . . . ?
C3 C4 C7 C10 68.4(5) . . . . ?
C4 C5 C6 N1 179.6(3) . . . . ?
C4 C5 C6 C1 1.0(5) . . . . ?
C5 C4 C7 C8 131.4(4) . . . . ?
C5 C4 C7 C9 11.5(6) . . . . ?
C5 C4 C7 C10 -108.6(5) . . . . ?
C6 N1 C15 C16 56.1(6) . . . . ?
C6 N1 C15 C20 -127.6(4) . . . . ?
C6 C1 C2 C3 0.2(5) . . . . ?
C6 C1 C2 C11 -179.4(3) . . . . ?
C7 C4 C5 C6 177.7(3) . . . . ?
C11 C2 C3 C4 -178.8(3) . . . . ?
C15 N1 C6 C1 146.4(4) . . . . ?
C15 N1 C6 C5 -32.2(6) . . . . ?
C15 C16 C17 C18 -2.3(7) . . . . ?
C16 C15 C20 N2 177.4(3) . . . . ?
C16 C15 C20 C19 1.6(5) . . . . ?
C16 C17 C18 C19 0.9(7) . . . . ?
C17 C18 C19 C20 1.8(6) . . . . ?
C18 C19 C20 N2 -178.5(4) . . . . ?
C18 C19 C20 C15 -3.0(6) . . . . ?
C20 N2 C21 C22 -159.9(3) . . . . ?
C20 N2 C21 C26 18.8(6) . . . . ?
C20 C15 C16 C17 1.1(6) . . . . ?
C21 N2 C20 C15 129.5(4) . . . . ?
C21 N2 C20 C19 -55.0(6) . . . . ?
C21 C22 C23 C24 1.1(6) . . . . ?
C21 C22 C23 C31 -179.9(4) . . . . ?
C22 C21 C26 C25 -1.9(6) . . . . ?
C22 C23 C24 C25 -1.8(6) . . . . ?
C22 C23 C31 C32 59.7(5) . . . . ?
C22 C23 C31 C33 178.7(4) . . . . ?
C22 C23 C31 C34 -60.4(5) . . . . ?
C23 C24 C25 C26 0.8(6) . . . . ?
C23 C24 C25 C27 178.7(4) . . . . ?
C24 C23 C31 C32 -121.4(4) . . . . ?
C24 C23 C31 C33 -2.4(6) . . . . ?
C24 C23 C31 C34 118.6(4) . . . . ?
C24 C25 C26 C21 1.1(6) . . . . ?
C24 C25 C27 C28 -61.2(5) . . . . ?
C24 C25 C27 C29 58.2(5) . . . . ?
C24 C25 C27 C30 179.0(4) . . . . ?
C26 C21 C22 O2 -179.3(3) . . . . ?
C26 C21 C22 C23 0.7(5) . . . . ?
C26 C25 C27 C28 116.6(4) . . . . ?
C26 C25 C27 C29 -124.0(5) . . . . ?
C26 C25 C27 C30 -3.2(6) . . . . ?
C27 C25 C26 C21 -176.7(4) . . . . ?
C31 C23 C24 C25 179.2(4) . . . . ?
Bi2 O3 C35 C36 12.4(4) . . . . ?
Bi2 O3 C35 C40 -166.5(3) . . . . ?
Bi2 O4 C56 C55 -3.5(4) . . . . ?
Bi2 O4 C56 C57 177.2(3) . . . . ?
Bi2 N3 C36 C35 -10.0(4) . . . . ?
Bi2 N3 C36 C37 166.1(3) . . . . ?
Bi2 N3 C49 C50 156.8(3) . . . . ?
Bi2 N3 C49 C54 -20.1(4) . . . . ?
Bi2 N4 C54 C49 19.9(4) . . . . ?
Bi2 N4 C54 C53 -157.1(3) . . . . ?
Bi2 N4 C55 C56 2.5(4) . . . . ?
Bi2 N4 C55 C60 -175.2(3) . . . . ?
O3 C35 C36 N3 -1.4(5) . . . . ?
O3 C35 C36 C37 -177.7(4) . . . . ?
O3 C35 C40 C39 177.6(4) . . . . ?
O3 C35 C40 C41 -3.3(6) . . . . ?
O4 C56 C57 C58 179.0(3) . . . . ?
O4 C56 C57 C65 -0.7(5) . . . . ?
N3 C36 C37 C38 -175.7(4) . . . . ?
N3 C49 C50 C51 -179.5(4) . . . . ?
N3 C49 C54 N4 0.2(5) . . . . ?
N3 C49 C54 C53 177.3(3) . . . . ?
N4 C55 C56 O4 0.7(5) . . . . ?
N4 C55 C56 C57 180.0(3) . . . . ?
N4 C55 C60 C59 -180.0(3) . . . . ?
C35 C36 C37 C38 0.2(6) . . . . ?
C35 C40 C41 C42 60.1(5) . . . . ?
C35 C40 C41 C43 -179.8(5) . . . . ?
C35 C40 C41 C44 -59.8(5) . . . . ?
C36 N3 C49 C50 -60.7(6) . . . . ?
C36 N3 C49 C54 122.3(4) . . . . ?
C36 C35 C40 C39 -1.3(6) . . . . ?
C36 C35 C40 C41 177.8(4) . . . . ?
C36 C37 C38 C39 -1.5(6) . . . . ?
C36 C37 C38 C45 176.5(4) . . . . ?
C37 C38 C39 C40 1.3(6) . . . . ?
C37 C38 C45 C46 -111.5(5) . . . . ?
C37 C38 C45 C47 128.2(5) . . . . ?
C37 C38 C45 C48 8.2(6) . . . . ?
C38 C39 C40 C35 0.1(6) . . . . ?
C38 C39 C40 C41 -179.1(4) . . . . ?
C39 C38 C45 C46 66.5(5) . . . . ?
C39 C38 C45 C47 -53.8(6) . . . . ?
C39 C38 C45 C48 -173.8(4) . . . . ?
C39 C40 C41 C42 -120.8(4) . . . . ?
C39 C40 C41 C43 -0.7(6) . . . . ?
C39 C40 C41 C44 119.4(4) . . . . ?
C40 C35 C36 N3 177.5(4) . . . . ?
C40 C35 C36 C37 1.2(6) . . . . ?
C45 C38 C39 C40 -176.7(4) . . . . ?
C49 N3 C36 C35 -151.8(4) . . . . ?
C49 N3 C36 C37 24.3(6) . . . . ?
C49 C50 C51 C52 2.2(7) . . . . ?
C50 C49 C54 N4 -176.9(4) . . . . ?
C50 C49 C54 C53 0.2(5) . . . . ?
C50 C51 C52 C53 0.8(7) . . . . ?
C51 C52 C53 C54 -3.2(6) . . . . ?
C52 C53 C54 N4 179.5(4) . . . . ?
C52 C53 C54 C49 2.7(6) . . . . ?
C54 N4 C55 C56 155.1(3) . . . . ?
C54 N4 C55 C60 -22.6(6) . . . . ?
C54 C49 C50 C51 -2.6(6) . . . . ?
C55 N4 C54 C49 -133.6(4) . . . . ?
C55 N4 C54 C53 49.4(5) . . . . ?
C55 C56 C57 C58 -0.3(5) . . . . ?
C55 C56 C57 C65 180.0(3) . . . . ?
C56 C55 C60 C59 2.5(5) . . . . ?
C56 C57 C58 C59 2.7(6) . . . . ?
C56 C57 C65 C66 -180.0(4) . . . . ?
C56 C57 C65 C67 -60.1(5) . . . . ?
C56 C57 C65 C68 60.8(5) . . . . ?
C57 C58 C59 C60 -2.4(6) . . . . ?
C57 C58 C59 C61 178.8(4) . . . . ?
C58 C57 C65 C66 0.3(6) . . . . ?
C58 C57 C65 C67 120.2(4) . . . . ?
C58 C57 C65 C68 -118.9(4) . . . . ?
C58 C59 C60 C55 -0.3(5) . . . . ?
C58 C59 C61 C62 119.5(4) . . . . ?
C58 C59 C61 C63 -121.2(4) . . . . ?
C58 C59 C61 C64 -0.2(6) . . . . ?
C60 C55 C56 O4 178.5(3) . . . . ?
C60 C55 C56 C57 -2.1(5) . . . . ?
C60 C59 C61 C62 -59.3(5) . . . . ?
C60 C59 C61 C63 60.1(5) . . . . ?
C60 C59 C61 C64 -179.0(4) . . . . ?
C61 C59 C60 C55 178.6(3) . . . . ?
C65 C57 C58 C59 -177.6(4) . . . . ?
Bi3 O3 C35 C36 21.1(6) . . . . ?
Bi3 O3 C35 C40 -157.7(5) . . . . ?
Bi3 O4 C56 C55 -11.2(6) . . . . ?
Bi3 O4 C56 C57 169.5(5) . . . . ?
Bi3 N3 C36 C35 -16.4(5) . . . . ?
Bi3 N3 C36 C37 159.7(4) . . . . ?
Bi3 N3 C49 C50 166.1(5) . . . . ?
Bi3 N3 C49 C54 -10.9(6) . . . . ?
Bi3 N4 C54 C49 11.0(6) . . . . ?
Bi3 N4 C54 C53 -165.9(5) . . . . ?
Bi3 N4 C55 C56 8.8(5) . . . . ?
Bi3 N4 C55 C60 -168.9(4) . . . . ?
Bi4 O1 C1 C2 -176.0(3) . . . . ?
Bi4 O1 C1 C6 3.8(4) . . . . ?
Bi4 O2 C22 C21 5.6(4) . . . . ?
Bi4 O2 C22 C23 -174.4(3) . . . . ?
Bi4 N1 C6 C1 -4.7(5) . . . . ?
Bi4 N1 C6 C5 176.6(3) . . . . ?
Bi4 N1 C15 C16 -149.2(4) . . . . ?
Bi4 N1 C15 C20 27.0(4) . . . . ?
Bi4 N2 C20 C15 -27.9(4) . . . . ?
Bi4 N2 C20 C19 147.5(4) . . . . ?
Bi4 N2 C21 C22 -6.3(5) . . . . ?
Bi4 N2 C21 C26 172.4(4) . . . . ?
K1 O5 C70 C69 52.6(5) . . . . ?
K1 O5 C71 C72 -51.1(5) . . . . ?
K1 O6 C72 C71 -37.3(5) . . . . ?
K1 O6 C73 C74 46.6(6) . . . . ?
K1 O7 C82 C81 45.8(6) . . . . ?
K1 O7 C83 C84 -46.3(6) . . . . ?
K1 O8 C84 C83 -36.4(7) . . . . ?
K1 O8 C85 C86 46.6(6) . . . . ?
K1 O9 C76 C75 54.7(5) . . . . ?
K1 O9 C77 C78 -38.2(7) . . . . ?
K1 O10 C78 C77 -46.5(6) . . . . ?
K1 O10 C79 C80 50.2(6) . . . . ?
K1 N5 C69 C70 43.3(5) . . . . ?
K1 N5 C75 C76 42.6(6) . . . . ?
K1 N5 C81 C82 38.8(6) . . . . ?
K1 N6 C74 C73 45.6(7) . . . . ?
K1 N6 C80 C79 48.2(5) . . . . ?
K1 N6 C86 C85 35.1(7) . . . . ?
O5 C71 C72 O6 59.0(6) . . . . ?
O6 C73 C74 N6 -61.1(7) . . . . ?
O7 C83 C84 O8 55.9(7) . . . . ?
O8 C85 C86 N6 -55.4(8) . . . . ?
O9 C77 C78 O10 55.6(7) . . . . ?
O10 C79 C80 N6 -68.0(6) . . . . ?
N5 C69 C70 O5 -67.8(6) . . . . ?
N5 C75 C76 O9 -65.9(7) . . . . ?
N5 C81 C82 O7 -59.4(7) . . . . ?
C69 N5 C75 C76 159.7(5) . . . . ?
C69 N5 C81 C82 -77.9(6) . . . . ?
C70 O5 C71 C72 177.9(4) . . . . ?
C71 O5 C70 C69 -175.6(5) . . . . ?
C72 O6 C73 C74 -168.3(5) . . . . ?
C73 O6 C72 C71 176.7(5) . . . . ?
C74 N6 C80 C79 -73.7(6) . . . . ?
C74 N6 C86 C85 163.2(6) . . . . ?
C75 N5 C69 C70 -76.5(6) . . . . ?
C75 N5 C81 C82 163.6(5) . . . . ?
C76 O9 C77 C78 -176.6(5) . . . . ?
C77 O9 C76 C75 -166.2(5) . . . . ?
C78 O10 C79 C80 -170.9(5) . . . . ?
C79 O10 C78 C77 174.6(5) . . . . ?
C80 N6 C74 C73 163.4(6) . . . . ?
C80 N6 C86 C85 -81.0(6) . . . . ?
C81 N5 C69 C70 163.1(5) . . . . ?
C81 N5 C75 C76 -82.5(6) . . . . ?
C82 O7 C83 C84 178.1(5) . . . . ?
C83 O7 C82 C81 -179.4(5) . . . . ?
C84 O8 C85 C86 -166.8(6) . . . . ?
C85 O8 C84 C83 177.8(5) . . . . ?
C86 N6 C74 C73 -81.8(7) . . . . ?
C86 N6 C80 C79 167.9(5) . . . . ?
K2 O11 C88 C87 -28.8(6) . . . . ?
K2 O11 C89 C90 43.9(4) . . . . ?
K2 O12 C90 C89 45.1(4) . . . . ?
K2 O12 C91 C92 -40.3(4) . . . . ?
K2 O13 C94 C93 -19.6(5) . . . . ?
K2 O13 C95 C96 55.9(5) . . . . ?
K2 O14 C96 C95 30.0(5) . . . . ?
K2 O14 C97 C98 -40.8(5) . . . . ?
K2 O15 C100 C99 -42.7(5) . . . . ?
K2 O15 C101 C102 38.0(5) . . . . ?
K2 O16 C102 C101 51.7(5) . . . . ?
K2 O16 C103 C104 -18.4(5) . . . . ?
K2 N7 C87 C88 -57.1(5) . . . . ?
K2 N7 C93 C94 -59.3(4) . . . . ?
K2 N7 C99 C100 -48.1(5) . . . . ?
K2 N8 C92 C91 -49.9(4) . . . . ?
K2 N8 C98 C97 -47.0(5) . . . . ?
K2 N8 C104 C103 -58.8(4) . . . . ?
O11 C89 C90 O12 -59.0(5) . . . . ?
O12 C91 C92 N8 63.3(5) . . . . ?
O13 C95 C96 O14 -56.0(5) . . . . ?
O14 C97 C98 N8 59.2(5) . . . . ?
O15 C101 C102 O16 -57.9(6) . . . . ?
O16 C103 C104 N8 54.1(6) . . . . ?
N7 C87 C88 O11 60.5(6) . . . . ?
N7 C93 C94 O13 54.5(5) . . . . ?
N7 C99 C100 O15 61.3(5) . . . . ?
C87 N7 C93 C94 54.3(5) . . . . ?
C87 N7 C99 C100 -165.4(4) . . . . ?
C88 O11 C89 C90 -171.6(4) . . . . ?
C89 O11 C88 C87 -171.8(4) . . . . ?
C90 O12 C91 C92 -172.6(4) . . . . ?
C91 O12 C90 C89 177.8(4) . . . . ?
C92 N8 C98 C97 -166.2(4) . . . . ?
C92 N8 C104 C103 59.2(5) . . . . ?
C93 N7 C87 C88 -171.7(4) . . . . ?
C93 N7 C99 C100 70.1(5) . . . . ?
C94 O13 C95 C96 -159.5(4) . . . . ?
C95 O13 C94 C93 -160.6(4) . . . . ?
C96 O14 C97 C98 171.7(4) . . . . ?
C97 O14 C96 C95 176.2(4) . . . . ?
C98 N8 C92 C91 71.3(5) . . . . ?
C98 N8 C104 C103 -178.7(4) . . . . ?
C99 N7 C87 C88 64.9(5) . . . . ?
C99 N7 C93 C94 178.7(4) . . . . ?
C100 O15 C101 C102 174.1(4) . . . . ?
C101 O15 C100 C99 -178.5(4) . . . . ?
C102 O16 C103 C104 -166.3(4) . . . . ?
C103 O16 C102 C101 -159.5(4) . . . . ?
C104 N8 C92 C91 -166.3(4) . . . . ?
C104 N8 C98 C97 69.2(5) . . . . ?
