#------------------------------------------------------------------------------
#$Date: 2021-05-05 11:49:38 +0300 (Wed, 05 May 2021) $
#$Revision: 264913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/25/7242531.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_7242531
loop_
_publ_author_name
'Levent, Emre'
'Sala, Oliver'
'Wilm, Lukas F. B.'
'Löwe, Pawel'
'Dielmann, Fabian'
_publ_section_title
;
 Heterobimetallic complexes composed of bismuth and lithium carboxylates
 as polyurethane catalysts -- alternatives to organotin compounds
;
_journal_issue                   7
_journal_name_full               'Green Chemistry'
_journal_page_first              2747
_journal_page_last               2755
_journal_paper_doi               10.1039/D1GC00446H
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         '2(C52 H58 Bi Li2 N O10)'
_chemical_formula_sum            'C104 H116 Bi2 Li4 N2 O20'
_chemical_formula_weight         2159.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-02-12
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2021-01-20 deposited with the CCDC.	2021-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.6240(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.7978(8)
_cell_length_b                   16.4792(5)
_cell_length_c                   24.6871(8)
_cell_measurement_reflns_used    9784
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.593
_cell_measurement_theta_min      2.405
_cell_volume                     9804.5(5)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            166661
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.586
_diffrn_reflns_theta_min         1.497
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.654
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1189 before and 0.0409 after correction. The Ratio of minimum to maximum transmission is 0.6889. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_description       block
_exptl_crystal_F_000             4368
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.264
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1312
_refine_ls_number_reflns         27497
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0235
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0209P)²+6.2797P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0501
_refine_ls_wR_factor_ref         0.0530
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22700
_reflns_number_total             27497
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1gc00446h2.cif
_cod_data_source_block           p21c_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7242526--7242531.cif.'
_cod_database_code               7242531
_shelxl_version_number           2013-4
_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.
;
_shelx_estimated_absorpt_t_max   0.592
_shelx_estimated_absorpt_t_min   0.474
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C45A) \\sim Ueq, Uanis(C60A) \\sim Ueq, Uanis(C61A) \\sim Ueq,
Uanis(C62A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3. Others
 Sof(C45A)=Sof(C46A)=Sof(H46A)=Sof(C47A)=Sof(H47A)=Sof(C48A)=Sof(H48A)=
 Sof(C49A)=Sof(H49A)=Sof(C50A)=Sof(H50A)=1-FVAR(1)
 Sof(C45)=Sof(C46)=Sof(H46)=Sof(C47)=Sof(H47)=Sof(C48)=Sof(H48)=Sof(C49)=
 Sof(H49)=Sof(C50)=Sof(H50)=FVAR(1)
 Sof(C58A)=Sof(H58A)=Sof(C59A)=Sof(H59A)=Sof(C60A)=Sof(H60A)=Sof(C61A)=
 Sof(H61A)=Sof(C62A)=Sof(H62A)=1-FVAR(2)
 Sof(C58)=Sof(H58)=Sof(C59)=Sof(H59)=Sof(C60)=Sof(H60)=Sof(C61)=Sof(H61)=
 Sof(C62)=Sof(H62)=FVAR(2)
4.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C16(H16), C17(H17), C18(H18),
 C19(H19), C20(H20), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C36(H36),
  C37(H37), C38(H38), C39(H39), C40(H40), C46(H46), C46A(H46A), C47(H47),
 C47A(H47A), C48(H48), C48A(H48A), C49(H49), C49A(H49A), C50(H50), C50A(H50A),
 C58(H58), C58A(H58A), C59(H59), C59A(H59A), C60(H60), C60A(H60A), C61(H61),
 C61A(H61A), C62(H62), C62A(H62A), C68(H68), C69(H69), C70(H70), C71(H71),
 C72(H72), C78(H78), C79(H79), C80(H80), C81(H81), C82(H82), C88(H88), C89(H89),
  C90(H90), C91(H91), C92(H92), C98(H98), C99(H99), C100(H100), C101(H101),
 C102(H102)
4.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C52(H52A,H52B,H52C), C55(H55A,
 H55B,H55C), C56(H56A,H56B,H56C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C),
 C75(H75A,H75B,H75C), C76(H76A,H76B,H76C), C85(H85A,H85B,H85C), C86(H86A,H86B,
 H86C), C95(H95A,H95B,H95C), C96(H96A,H96B,H96C), C104(H10A,H10B,H10C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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 0.50055(2) 0.65070(2) 0.58118(2) 0.01119(2) Uani 1 1 d . . . . .
O1 O 0.44191(6) 0.73756(9) 0.49889(6) 0.0260(3) Uani 1 1 d . . . . .
O2 O 0.46091(6) 0.76874(8) 0.58799(6) 0.0190(3) Uani 1 1 d . . . . .
O3 O 0.54266(6) 0.69882(8) 0.66610(5) 0.0167(3) Uani 1 1 d . . . . .
O4 O 0.56610(6) 0.57014(8) 0.66950(6) 0.0200(3) Uani 1 1 d . . . . .
O5 O 0.43347(6) 0.61756(8) 0.63023(6) 0.0180(3) Uani 1 1 d . . . . .
O6 O 0.45477(5) 0.48748(8) 0.62263(5) 0.0153(3) Uani 1 1 d . . . . .
O7 O 0.45612(5) 0.55561(8) 0.42243(5) 0.0161(3) Uani 1 1 d . . . . .
O8 O 0.43696(5) 0.54133(8) 0.50534(5) 0.0156(3) Uani 1 1 d . . . . .
O9 O 0.43172(6) 0.26437(9) 0.43787(6) 0.0232(3) Uani 1 1 d . . . . .
O10 O 0.43794(6) 0.34695(8) 0.50989(6) 0.0207(3) Uani 1 1 d . . . . .
N1 N 0.54721(7) 0.38303(11) 0.71480(7) 0.0236(4) Uani 1 1 d . . . . .
C1 C 0.43827(8) 0.78529(12) 0.53672(8) 0.0188(4) Uani 1 1 d . . . . .
C2 C 0.40804(9) 0.86682(13) 0.52638(9) 0.0249(5) Uani 1 1 d . . . . .
C3 C 0.45199(11) 0.93249(13) 0.54702(11) 0.0335(5) Uani 1 1 d . . . . .
H3A H 0.4683 0.9247 0.5869 0.050 Uiso 1 1 calc GR . . . .
H3B H 0.4346 0.9862 0.5410 0.050 Uiso 1 1 calc GR . . . .
H3C H 0.4811 0.9285 0.5264 0.050 Uiso 1 1 calc GR . . . .
C4 C 0.38260(12) 0.87849(16) 0.46370(10) 0.0440(7) Uani 1 1 d . . . . .
H4A H 0.4121 0.8771 0.4434 0.066 Uiso 1 1 calc GR . . . .
H4B H 0.3635 0.9309 0.4576 0.066 Uiso 1 1 calc GR . . . .
H4C H 0.3560 0.8348 0.4502 0.066 Uiso 1 1 calc GR . . . .
C5 C 0.36233(9) 0.86557(13) 0.55815(9) 0.0250(5) Uani 1 1 d . . . . .
C6 C 0.32534(11) 0.80152(17) 0.55173(14) 0.0523(9) Uani 1 1 d . . . . .
H6 H 0.3283 0.7596 0.5262 0.063 Uiso 1 1 calc R . . . .
C7 C 0.28428(11) 0.79589(17) 0.58088(14) 0.0524(8) Uani 1 1 d . . . . .
H7 H 0.2603 0.7501 0.5758 0.063 Uiso 1 1 calc R . . . .
C8 C 0.27820(11) 0.85519(17) 0.61656(12) 0.0415(6) Uani 1 1 d . . . . .
H8 H 0.2488 0.8532 0.6352 0.050 Uiso 1 1 calc R . . . .
C9 C 0.31517(15) 0.91840(19) 0.62556(14) 0.0611(10) Uani 1 1 d . . . . .
H9 H 0.3122 0.9591 0.6520 0.073 Uiso 1 1 calc R . . . .
C10 C 0.35696(13) 0.92399(16) 0.59664(12) 0.0488(8) Uani 1 1 d . . . . .
H10 H 0.3820 0.9685 0.6035 0.059 Uiso 1 1 calc R . . . .
C11 C 0.56851(8) 0.63843(11) 0.69203(8) 0.0147(4) Uani 1 1 d . . . . .
C12 C 0.60385(8) 0.65140(11) 0.75099(8) 0.0173(4) Uani 1 1 d . . . . .
C13 C 0.59443(9) 0.73652(12) 0.77240(8) 0.0227(4) Uani 1 1 d . . . . .
H13A H 0.6015 0.7774 0.7461 0.034 Uiso 1 1 calc GR . . . .
H13B H 0.6198 0.7452 0.8089 0.034 Uiso 1 1 calc GR . . . .
H13C H 0.5560 0.7413 0.7759 0.034 Uiso 1 1 calc GR . . . .
C14 C 0.58689(10) 0.58614(13) 0.78788(9) 0.0295(5) Uani 1 1 d . . . . .
H14A H 0.5470 0.5901 0.7856 0.044 Uiso 1 1 calc GR . . . .
H14B H 0.6074 0.5941 0.8266 0.044 Uiso 1 1 calc GR . . . .
H14C H 0.5954 0.5324 0.7751 0.044 Uiso 1 1 calc GR . . . .
C15 C 0.66485(9) 0.64458(12) 0.74769(9) 0.0209(4) Uani 1 1 d . . . . .
C16 C 0.70506(10) 0.61031(16) 0.79023(10) 0.0378(6) Uani 1 1 d . . . . .
H16 H 0.6950 0.5897 0.8224 0.045 Uiso 1 1 calc R . . . .
C17 C 0.76005(11) 0.60584(19) 0.78623(13) 0.0493(8) Uani 1 1 d . . . . .
H17 H 0.7869 0.5816 0.8156 0.059 Uiso 1 1 calc R . . . .
C18 C 0.77582(10) 0.63542(17) 0.74129(13) 0.0433(7) Uani 1 1 d . . . . .
H18 H 0.8133 0.6307 0.7387 0.052 Uiso 1 1 calc R . . . .
C19 C 0.73715(10) 0.67239(14) 0.69932(12) 0.0368(6) Uani 1 1 d . . . . .
H19 H 0.7481 0.6946 0.6680 0.044 Uiso 1 1 calc R . . . .
C20 C 0.68192(9) 0.67722(13) 0.70273(10) 0.0255(5) Uani 1 1 d . . . . .
H20 H 0.6556 0.7033 0.6738 0.031 Uiso 1 1 calc R . . . .
C21 C 0.42378(7) 0.54227(11) 0.63359(7) 0.0136(3) Uani 1 1 d . . . . .
C22 C 0.37083(8) 0.52007(12) 0.65294(8) 0.0161(4) Uani 1 1 d . . . . .
C23 C 0.32697(8) 0.58580(14) 0.63327(9) 0.0264(5) Uani 1 1 d . . . . .
H23A H 0.3412 0.6382 0.6494 0.040 Uiso 1 1 calc GR . . . .
H23B H 0.2932 0.5720 0.6453 0.040 Uiso 1 1 calc GR . . . .
H23C H 0.3184 0.5894 0.5925 0.040 Uiso 1 1 calc GR . . . .
C24 C 0.34866(10) 0.43805(14) 0.62724(9) 0.0285(5) Uani 1 1 d . . . . .
H24A H 0.3389 0.4426 0.5865 0.043 Uiso 1 1 calc GR . . . .
H24B H 0.3156 0.4229 0.6403 0.043 Uiso 1 1 calc GR . . . .
H24C H 0.3773 0.3964 0.6386 0.043 Uiso 1 1 calc GR . . . .
C25 C 0.38718(8) 0.51220(11) 0.71662(8) 0.0157(4) Uani 1 1 d . . . . .
C26 C 0.36190(9) 0.55754(12) 0.75144(8) 0.0205(4) Uani 1 1 d . . . . .
H26 H 0.3349 0.5971 0.7358 0.025 Uiso 1 1 calc R . . . .
C27 C 0.37577(10) 0.54559(13) 0.80887(9) 0.0266(5) Uani 1 1 d . . . . .
H27 H 0.3580 0.5769 0.8319 0.032 Uiso 1 1 calc R . . . .
C28 C 0.41526(10) 0.48832(14) 0.83275(9) 0.0292(5) Uani 1 1 d . . . . .
H28 H 0.4245 0.4801 0.8719 0.035 Uiso 1 1 calc R . . . .
C29 C 0.44103(10) 0.44335(14) 0.79867(9) 0.0283(5) Uani 1 1 d . . . . .
H29 H 0.4683 0.4042 0.8145 0.034 Uiso 1 1 calc R . . . .
C30 C 0.42712(9) 0.45542(13) 0.74141(8) 0.0214(4) Uani 1 1 d . . . . .
H30 H 0.4452 0.4243 0.7186 0.026 Uiso 1 1 calc R . . . .
C31 C 0.42239(7) 0.55178(10) 0.45329(7) 0.0124(3) Uani 1 1 d . . . . .
C32 C 0.35941(7) 0.55389(11) 0.42641(7) 0.0137(3) Uani 1 1 d . . . . .
C33 C 0.34156(8) 0.46444(12) 0.42000(9) 0.0218(4) Uani 1 1 d . . . . .
H33A H 0.3595 0.4378 0.3933 0.033 Uiso 1 1 calc GR . . . .
H33B H 0.3012 0.4612 0.4064 0.033 Uiso 1 1 calc GR . . . .
H33C H 0.3527 0.4372 0.4562 0.033 Uiso 1 1 calc GR . . . .
C34 C 0.32864(8) 0.59453(13) 0.46656(8) 0.0226(4) Uani 1 1 d . . . . .
H34A H 0.3365 0.5649 0.5020 0.034 Uiso 1 1 calc GR . . . .
H34B H 0.2886 0.5937 0.4501 0.034 Uiso 1 1 calc GR . . . .
H34C H 0.3412 0.6508 0.4732 0.034 Uiso 1 1 calc GR . . . .
C35 C 0.34661(8) 0.59991(11) 0.37136(8) 0.0149(4) Uani 1 1 d . . . . .
C36 C 0.31440(8) 0.56682(13) 0.32227(8) 0.0209(4) Uani 1 1 d . . . . .
H36 H 0.3024 0.5120 0.3218 0.025 Uiso 1 1 calc R . . . .
C37 C 0.29965(9) 0.61323(16) 0.27390(9) 0.0284(5) Uani 1 1 d . . . . .
H37 H 0.2771 0.5901 0.2411 0.034 Uiso 1 1 calc R . . . .
C38 C 0.31745(9) 0.69221(15) 0.27316(9) 0.0291(5) Uani 1 1 d . . . . .
H38 H 0.3070 0.7238 0.2401 0.035 Uiso 1 1 calc R . . . .
C39 C 0.35061(9) 0.72504(13) 0.32100(9) 0.0264(5) Uani 1 1 d . . . . .
H39 H 0.3637 0.7792 0.3206 0.032 Uiso 1 1 calc R . . . .
C40 C 0.36506(8) 0.67978(12) 0.36982(8) 0.0193(4) Uani 1 1 d . . . . .
H40 H 0.3877 0.7034 0.4024 0.023 Uiso 1 1 calc R . . . .
C41 C 0.42343(8) 0.28152(11) 0.48564(8) 0.0170(4) Uani 1 1 d . . . . .
C42 C 0.39515(9) 0.21533(12) 0.51329(9) 0.0227(4) Uani 1 1 d . . . . .
C43 C 0.43789(12) 0.1937(2) 0.56695(12) 0.0572(9) Uani 1 1 d . . . . .
H43A H 0.4737 0.1824 0.5582 0.086 Uiso 1 1 calc GR . . . .
H43B H 0.4254 0.1456 0.5839 0.086 Uiso 1 1 calc GR . . . .
H43C H 0.4419 0.2393 0.5931 0.086 Uiso 1 1 calc GR . . . .
C44 C 0.38304(11) 0.13912(13) 0.47605(12) 0.0369(6) Uani 1 1 d . . . . .
H44A H 0.3588 0.1537 0.4400 0.055 Uiso 1 1 calc GR . . . .
H44B H 0.3646 0.0982 0.4942 0.055 Uiso 1 1 calc GR . . . .
H44C H 0.4180 0.1171 0.4703 0.055 Uiso 1 1 calc GR . . . .
C45 C 0.3426(3) 0.2435(4) 0.5257(3) 0.0175(11) Uani 0.677(10) 1 d . . P A 1
C45A C 0.3339(6) 0.2539(9) 0.5120(6) 0.022(3) Uani 0.323(10) 1 d . U P A 2
C46 C 0.3257(2) 0.2198(3) 0.5730(2) 0.0243(9) Uani 0.677(10) 1 d . . P A 1
H46 H 0.3493 0.1867 0.6000 0.029 Uiso 0.677(10) 1 calc R . P A 1
C46A C 0.3123(6) 0.2534(10) 0.5590(6) 0.052(4) Uani 0.323(10) 1 d . . P A 2
H46A H 0.3331 0.2335 0.5938 0.063 Uiso 0.323(10) 1 calc R . P A 2
C47 C 0.2740(2) 0.2443(3) 0.5813(2) 0.0307(12) Uani 0.677(10) 1 d . . P A 1
H47 H 0.2632 0.2280 0.6141 0.037 Uiso 0.677(10) 1 calc R . P A 1
C47A C 0.2564(6) 0.2849(15) 0.5525(12) 0.057(8) Uani 0.323(10) 1 d . . P A 2
H47A H 0.2396 0.2869 0.5833 0.069 Uiso 0.323(10) 1 calc R . P A 2
C48 C 0.2384(3) 0.2922(5) 0.5420(5) 0.037(2) Uani 0.677(10) 1 d . . P A 1
H48 H 0.2034 0.3084 0.5476 0.044 Uiso 0.677(10) 1 calc R . P A 1
C48A C 0.2284(6) 0.3116(8) 0.5011(9) 0.056(4) Uani 0.323(10) 1 d . . P A 2
H48A H 0.1920 0.3327 0.4970 0.068 Uiso 0.323(10) 1 calc R . P A 2
C49 C 0.2550(2) 0.3155(3) 0.4949(3) 0.0356(14) Uani 0.677(10) 1 d . . P A 1
H49 H 0.2315 0.3491 0.4681 0.043 Uiso 0.677(10) 1 calc R . P A 1
C49A C 0.2502(5) 0.3093(7) 0.4567(9) 0.060(4) Uani 0.323(10) 1 d . . P A 2
H49A H 0.2289 0.3273 0.4215 0.072 Uiso 0.323(10) 1 calc R . P A 2
C50 C 0.3055(3) 0.2907(4) 0.4861(2) 0.0267(11) Uani 0.677(10) 1 d . . P A 1
H50 H 0.3154 0.3058 0.4526 0.032 Uiso 0.677(10) 1 calc R . P A 1
C50A C 0.3036(6) 0.2809(9) 0.4615(7) 0.042(3) Uani 0.323(10) 1 d . . P A 2
H50A H 0.3192 0.2801 0.4299 0.051 Uiso 0.323(10) 1 calc R . P A 2
C51 C 0.55763(9) 0.33440(13) 0.74859(9) 0.0221(4) Uani 1 1 d . . . . .
C52 C 0.57080(10) 0.27134(14) 0.79105(10) 0.0306(5) Uani 1 1 d . . . . .
H52A H 0.5755 0.2194 0.7734 0.046 Uiso 1 1 calc GR . . . .
H52B H 0.5405 0.2668 0.8102 0.046 Uiso 1 1 calc GR . . . .
H52C H 0.6052 0.2854 0.8181 0.046 Uiso 1 1 calc GR . . . .
Li1 Li 0.53734(14) 0.4642(2) 0.65177(13) 0.0190(7) Uani 1 1 d . . . . .
Li2 Li 0.46322(14) 0.4448(2) 0.54788(14) 0.0177(7) Uani 1 1 d . . . . .
Bi2 Bi -0.00274(2) 0.34450(2) 0.58412(2) 0.01103(2) Uani 1 1 d . . . . .
O11 O -0.04362(6) 0.22866(8) 0.60008(5) 0.0176(3) Uani 1 1 d . . . . .
O12 O -0.07607(6) 0.26985(8) 0.51434(6) 0.0205(3) Uani 1 1 d . . . . .
O13 O 0.04860(6) 0.24640(8) 0.55057(6) 0.0206(3) Uani 1 1 d . . . . .
O14 O 0.05347(6) 0.34617(8) 0.49198(6) 0.0197(3) Uani 1 1 d . . . . .
O15 O 0.04652(6) 0.30028(8) 0.66759(5) 0.0178(3) Uani 1 1 d . . . . .
O16 O 0.06692(6) 0.43037(8) 0.66998(6) 0.0202(3) Uani 1 1 d . . . . .
O17 O 0.06495(6) 0.61262(8) 0.36344(6) 0.0180(3) Uani 1 1 d . . . . .
O18 O 0.04238(5) 0.48408(8) 0.37565(5) 0.0159(3) Uani 1 1 d . . . . .
O19 O 0.06304(5) 0.54018(8) 0.49195(5) 0.0153(3) Uani 1 1 d . . . . .
O20 O 0.04706(5) 0.55519(8) 0.57626(5) 0.0155(3) Uani 1 1 d . . . . .
N2 N 0.05324(8) 0.62423(11) 0.70857(7) 0.0243(4) Uani 1 1 d . . . . .
C53 C -0.07542(8) 0.21868(11) 0.55144(8) 0.0162(4) Uani 1 1 d . . . . .
C54 C -0.11195(8) 0.14247(11) 0.54166(8) 0.0178(4) Uani 1 1 d . . . . .
C55 C -0.13987(10) 0.13462(14) 0.47939(9) 0.0272(5) Uani 1 1 d . . . . .
H55A H -0.1607 0.1843 0.4665 0.041 Uiso 1 1 calc GR . . . .
H55B H -0.1653 0.0882 0.4737 0.041 Uiso 1 1 calc GR . . . .
H55C H -0.1115 0.1263 0.4583 0.041 Uiso 1 1 calc GR . . . .
C56 C -0.07483(9) 0.06841(12) 0.56061(10) 0.0287(5) Uani 1 1 d . . . . .
H56A H -0.0442 0.0683 0.5418 0.043 Uiso 1 1 calc GR . . . .
H56B H -0.0967 0.0187 0.5511 0.043 Uiso 1 1 calc GR . . . .
H56C H -0.0599 0.0709 0.6010 0.043 Uiso 1 1 calc GR . . . .
C57 C -0.15708(8) 0.15173(11) 0.57435(8) 0.0181(4) Uani 1 1 d . . . . .
C58 C -0.1684(5) 0.0891(5) 0.6085(4) 0.0366(17) Uani 0.67(2) 1 d . . P B 1
H58 H -0.1478 0.0400 0.6118 0.044 Uiso 0.67(2) 1 calc R . P B 1
C58A C -0.1847(8) 0.0853(9) 0.5868(10) 0.036(4) Uani 0.33(2) 1 d . . P B 2
H58A H -0.1730 0.0328 0.5785 0.043 Uiso 0.33(2) 1 calc R . P B 2
C59 C -0.2095(5) 0.0984(4) 0.6374(5) 0.050(2) Uani 0.67(2) 1 d . . P B 1
H59 H -0.2172 0.0552 0.6599 0.060 Uiso 0.67(2) 1 calc R . P B 1
C59A C -0.2289(7) 0.0924(8) 0.6109(10) 0.042(4) Uani 0.33(2) 1 d . . P B 2
H59A H -0.2464 0.0448 0.6203 0.051 Uiso 0.33(2) 1 calc R . P B 2
C60 C -0.2390(5) 0.1681(8) 0.6340(5) 0.0292(17) Uani 0.67(2) 1 d . . P B 1
H60 H -0.2671 0.1741 0.6540 0.035 Uiso 0.67(2) 1 calc R . P B 1
C60A C -0.2491(9) 0.1697(15) 0.6222(8) 0.021(3) Uani 0.33(2) 1 d . U P B 2
H60A H -0.2808 0.1741 0.6374 0.025 Uiso 0.33(2) 1 calc R . P B 2
C61 C -0.2268(5) 0.2327(8) 0.5997(5) 0.0237(17) Uani 0.67(2) 1 d . . P B 1
H61 H -0.2470 0.2821 0.5968 0.028 Uiso 0.67(2) 1 calc R . P B 1
C61A C -0.2246(10) 0.2318(15) 0.6118(8) 0.016(3) Uani 0.33(2) 1 d . U P B 2
H61A H -0.2369 0.2836 0.6206 0.020 Uiso 0.33(2) 1 calc R . P B 2
C62 C -0.1870(3) 0.2232(6) 0.5717(4) 0.0231(14) Uani 0.67(2) 1 d . . P B 1
H62 H -0.1791 0.2666 0.5495 0.028 Uiso 0.67(2) 1 calc R . P B 1
C62A C -0.1777(7) 0.2262(11) 0.5864(7) 0.021(3) Uani 0.33(2) 1 d . U P B 2
H62A H -0.1606 0.2746 0.5778 0.025 Uiso 0.33(2) 1 calc R . P B 2
C63 C 0.05461(8) 0.27230(11) 0.50377(8) 0.0168(4) Uani 1 1 d . . . . .
C64 C 0.06069(9) 0.20784(12) 0.45998(8) 0.0197(4) Uani 1 1 d . . . . .
C65 C 0.05129(11) 0.24823(15) 0.40321(9) 0.0336(5) Uani 1 1 d . . . . .
H65A H 0.0148 0.2745 0.3943 0.050 Uiso 1 1 calc GR . . . .
H65B H 0.0528 0.2072 0.3749 0.050 Uiso 1 1 calc GR . . . .
H65C H 0.0802 0.2890 0.4038 0.050 Uiso 1 1 calc GR . . . .
C66 C 0.01476(9) 0.14421(13) 0.45719(10) 0.0291(5) Uani 1 1 d . . . . .
H66A H 0.0162 0.1044 0.4281 0.044 Uiso 1 1 calc GR . . . .
H66B H -0.0215 0.1711 0.4485 0.044 Uiso 1 1 calc GR . . . .
H66C H 0.0203 0.1165 0.4932 0.044 Uiso 1 1 calc GR . . . .
C67 C 0.11731(9) 0.16585(12) 0.47851(9) 0.0218(4) Uani 1 1 d . . . . .
C68 C 0.13194(10) 0.12701(13) 0.52984(10) 0.0270(5) Uani 1 1 d . . . . .
H68 H 0.1078 0.1297 0.5545 0.032 Uiso 1 1 calc R . . . .
C69 C 0.18189(11) 0.08387(15) 0.54554(12) 0.0403(6) Uani 1 1 d . . . . .
H69 H 0.1913 0.0577 0.5808 0.048 Uiso 1 1 calc R . . . .
C70 C 0.21757(11) 0.07893(17) 0.51028(13) 0.0473(7) Uani 1 1 d . . . . .
H70 H 0.2512 0.0490 0.5208 0.057 Uiso 1 1 calc R . . . .
C71 C 0.20372(10) 0.11782(17) 0.45984(12) 0.0434(7) Uani 1 1 d . . . . .
H71 H 0.2282 0.1152 0.4355 0.052 Uiso 1 1 calc R . . . .
C72 C 0.15418(10) 0.16121(15) 0.44371(10) 0.0323(5) Uani 1 1 d . . . . .
H72 H 0.1454 0.1879 0.4086 0.039 Uiso 1 1 calc R . . . .
C73 C 0.07056(8) 0.36274(11) 0.69291(8) 0.0148(4) Uani 1 1 d . . . . .
C74 C 0.10392(8) 0.35240(11) 0.75312(8) 0.0153(4) Uani 1 1 d . . . . .
C75 C 0.08131(9) 0.41555(12) 0.78797(8) 0.0216(4) Uani 1 1 d . . . . .
H75A H 0.0999 0.4090 0.8274 0.032 Uiso 1 1 calc GR . . . .
H75B H 0.0413 0.4077 0.7830 0.032 Uiso 1 1 calc GR . . . .
H75C H 0.0884 0.4702 0.7757 0.032 Uiso 1 1 calc GR . . . .
C76 C 0.09692(8) 0.26620(12) 0.77390(8) 0.0193(4) Uani 1 1 d . . . . .
H76A H 0.1075 0.2267 0.7486 0.029 Uiso 1 1 calc GR . . . .
H76B H 0.0581 0.2576 0.7750 0.029 Uiso 1 1 calc GR . . . .
H76C H 0.1207 0.2593 0.8114 0.029 Uiso 1 1 calc GR . . . .
C77 C 0.16545(8) 0.36491(11) 0.75428(8) 0.0162(4) Uani 1 1 d . . . . .
C78 C 0.20157(9) 0.40041(14) 0.79961(9) 0.0284(5) Uani 1 1 d . . . . .
H78 H 0.1877 0.4199 0.8299 0.034 Uiso 1 1 calc R . . . .
C79 C 0.25781(10) 0.40784(15) 0.80138(11) 0.0337(5) Uani 1 1 d . . . . .
H79 H 0.2819 0.4321 0.8328 0.040 Uiso 1 1 calc R . . . .
C80 C 0.27880(9) 0.38028(13) 0.75793(10) 0.0261(5) Uani 1 1 d . . . . .
H80 H 0.3171 0.3866 0.7589 0.031 Uiso 1 1 calc R . . . .
C81 C 0.24395(9) 0.34348(12) 0.71313(9) 0.0243(5) Uani 1 1 d . . . . .
H81 H 0.2583 0.3235 0.6833 0.029 Uiso 1 1 calc R . . . .
C82 C 0.18747(8) 0.33535(12) 0.71130(9) 0.0198(4) Uani 1 1 d . . . . .
H82 H 0.1638 0.3093 0.6803 0.024 Uiso 1 1 calc R . . . .
C83 C 0.07312(8) 0.53670(11) 0.36184(7) 0.0144(4) Uani 1 1 d . . . . .
C84 C 0.12457(8) 0.51039(12) 0.34121(8) 0.0170(4) Uani 1 1 d . . . . .
C85 C 0.14548(9) 0.42855(13) 0.36743(9) 0.0259(5) Uani 1 1 d . . . . .
H85A H 0.1790 0.4127 0.3555 0.039 Uiso 1 1 calc GR . . . .
H85B H 0.1167 0.3873 0.3554 0.039 Uiso 1 1 calc GR . . . .
H85C H 0.1541 0.4333 0.4081 0.039 Uiso 1 1 calc GR . . . .
C86 C 0.17037(8) 0.57397(14) 0.35899(9) 0.0247(4) Uani 1 1 d . . . . .
H86A H 0.1570 0.6267 0.3429 0.037 Uiso 1 1 calc GR . . . .
H86B H 0.2030 0.5578 0.3457 0.037 Uiso 1 1 calc GR . . . .
H86C H 0.1804 0.5781 0.3997 0.037 Uiso 1 1 calc GR . . . .
C87 C 0.10649(8) 0.50141(12) 0.27739(8) 0.0183(4) Uani 1 1 d . . . . .
C88 C 0.13072(10) 0.54502(13) 0.24114(9) 0.0261(5) Uani 1 1 d . . . . .
H88 H 0.1586 0.5840 0.2556 0.031 Uiso 1 1 calc R . . . .
C89 C 0.11452(11) 0.53215(14) 0.18380(10) 0.0350(6) Uani 1 1 d . . . . .
H89 H 0.1313 0.5627 0.1596 0.042 Uiso 1 1 calc R . . . .
C90 C 0.07433(11) 0.47552(15) 0.16173(10) 0.0339(6) Uani 1 1 d . . . . .
H90 H 0.0638 0.4667 0.1226 0.041 Uiso 1 1 calc R . . . .
C91 C 0.04964(10) 0.43180(15) 0.19719(9) 0.0307(5) Uani 1 1 d . . . . .
H91 H 0.0219 0.3927 0.1825 0.037 Uiso 1 1 calc R . . . .
C92 C 0.06538(9) 0.44504(13) 0.25432(9) 0.0233(4) Uani 1 1 d . . . . .
H92 H 0.0478 0.4151 0.2782 0.028 Uiso 1 1 calc R . . . .
C93 C 0.07940(7) 0.54960(10) 0.54401(7) 0.0130(3) Uani 1 1 d . . . . .
C94 C 0.14255(8) 0.54859(11) 0.56970(8) 0.0151(4) Uani 1 1 d . . . . .
C95 C 0.17424(8) 0.57932(14) 0.52715(8) 0.0237(4) Uani 1 1 d . . . . .
H95A H 0.1663 0.5439 0.4943 0.036 Uiso 1 1 calc GR . . . .
H95B H 0.2142 0.5789 0.5441 0.036 Uiso 1 1 calc GR . . . .
H95C H 0.1624 0.6348 0.5159 0.036 Uiso 1 1 calc GR . . . .
C96 C 0.15707(8) 0.45851(12) 0.58165(9) 0.0219(4) Uani 1 1 d . . . . .
H96A H 0.1394 0.4389 0.6108 0.033 Uiso 1 1 calc GR . . . .
H96B H 0.1974 0.4525 0.5942 0.033 Uiso 1 1 calc GR . . . .
H96C H 0.1436 0.4268 0.5476 0.033 Uiso 1 1 calc GR . . . .
C97 C 0.15746(8) 0.60116(12) 0.62183(8) 0.0161(4) Uani 1 1 d . . . . .
C98 C 0.18707(8) 0.57175(14) 0.67312(9) 0.0235(4) Uani 1 1 d . . . . .
H98 H 0.1965 0.5158 0.6771 0.028 Uiso 1 1 calc R . . . .
C99 C 0.20302(9) 0.62362(16) 0.71861(10) 0.0334(5) Uani 1 1 d . . . . .
H99 H 0.2236 0.6027 0.7532 0.040 Uiso 1 1 calc R . . . .
C100 C 0.18945(9) 0.70472(15) 0.71418(10) 0.0322(5) Uani 1 1 d . . . . .
H100 H 0.2008 0.7399 0.7453 0.039 Uiso 1 1 calc R . . . .
C101 C 0.15903(10) 0.73433(13) 0.66387(10) 0.0309(5) Uani 1 1 d . . . . .
H101 H 0.1488 0.7900 0.6605 0.037 Uiso 1 1 calc R . . . .
C102 C 0.14330(9) 0.68319(12) 0.61813(9) 0.0230(4) Uani 1 1 d . . . . .
H102 H 0.1225 0.7045 0.5838 0.028 Uiso 1 1 calc R . . . .
C103 C 0.06374(9) 0.67591(13) 0.73976(9) 0.0243(4) Uani 1 1 d . . . . .
C104 C 0.07683(11) 0.74200(15) 0.77993(10) 0.0378(6) Uani 1 1 d . . . . .
H10A H 0.0770 0.7935 0.7601 0.057 Uiso 1 1 calc GR . . . .
H10B H 0.1135 0.7328 0.8047 0.057 Uiso 1 1 calc GR . . . .
H10C H 0.0488 0.7442 0.8020 0.057 Uiso 1 1 calc GR . . . .
Li3 Li 0.03334(14) 0.44489(19) 0.45154(13) 0.0165(6) Uani 1 1 d . . . . .
Li4 Li 0.04126(14) 0.5361(2) 0.65051(14) 0.0189(7) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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 O4 175.82(4) . . ?
O1 Bi1 C1 26.35(5) . . ?
O1 Bi1 C11 150.66(5) . . ?
O1 Bi1 Li1 152.16(6) . . ?
O1 Bi1 Li2 105.91(6) . . ?
O2 Bi1 O1 53.29(5) . . ?
O2 Bi1 O3 74.68(5) . . ?
O2 Bi1 O4 124.01(4) . . ?
O2 Bi1 O5 77.43(5) . . ?
O2 Bi1 O9 80.80(5) . 3_666 ?
O2 Bi1 C1 26.94(5) . . ?
O2 Bi1 C11 99.33(5) . . ?
O2 Bi1 Li1 142.71(6) . . ?
O2 Bi1 Li2 139.65(7) . . ?
O3 Bi1 O1 125.33(5) . . ?
O3 Bi1 O4 51.08(4) . . ?
O3 Bi1 O5 80.27(5) . . ?
O3 Bi1 O9 77.13(5) . 3_666 ?
O3 Bi1 C1 100.33(5) . . ?
O3 Bi1 C11 25.40(5) . . ?
O3 Bi1 Li1 80.72(6) . . ?
O3 Bi1 Li2 126.02(6) . . ?
O4 Bi1 C1 150.82(5) . . ?
O4 Bi1 C11 25.68(5) . . ?
O4 Bi1 Li1 32.00(6) . . ?
O4 Bi1 Li2 78.18(6) . . ?
O5 Bi1 O1 101.29(5) . . ?
O5 Bi1 O4 80.55(5) . . ?
O5 Bi1 C1 89.66(5) . . ?
O5 Bi1 C11 79.58(5) . . ?
O5 Bi1 Li1 71.06(6) . . ?
O5 Bi1 Li2 73.71(6) . . ?
O9 Bi1 O1 79.03(5) 3_666 . ?
O9 Bi1 O4 97.57(5) 3_666 . ?
O9 Bi1 O5 151.99(5) 3_666 . ?
O9 Bi1 C1 78.45(6) 3_666 . ?
O9 Bi1 C11 86.84(5) 3_666 . ?
O9 Bi1 Li1 120.55(7) 3_666 . ?
O9 Bi1 Li2 133.60(6) 3_666 . ?
C1 Bi1 C11 125.56(6) . . ?
C1 Bi1 Li1 160.33(7) . . ?
C1 Bi1 Li2 125.42(7) . . ?
C11 Bi1 Li1 56.19(7) . . ?
C11 Bi1 Li2 102.46(7) . . ?
Li1 Bi1 Li2 46.40(8) . . ?
C1 O1 Bi1 83.60(11) . . ?
C1 O2 Bi1 102.19(11) . . ?
C11 O3 Bi1 105.12(11) . . ?
C11 O4 Bi1 82.81(11) . . ?
C11 O4 Li1 155.04(17) . . ?
Li1 O4 Bi1 98.16(11) . . ?
C21 O5 Bi1 115.46(11) . . ?
C21 O6 Li1 132.33(15) . . ?
C21 O6 Li2 130.09(15) . . ?
Li2 O6 Li1 86.87(14) . . ?
C31 O7 Li1 142.45(16) . 3_666 ?
C31 O7 Li2 122.55(15) . 3_666 ?
Li1 O7 Li2 92.78(15) 3_666 3_666 ?
C31 O8 Li2 130.13(15) . . ?
C41 O9 Bi1 109.64(12) . 3_666 ?
C41 O10 Li2 177.50(18) . . ?
C51 N1 Li1 172.7(2) . . ?
O1 C1 Bi1 70.05(11) . . ?
O1 C1 O2 120.91(18) . . ?
O1 C1 C2 123.43(18) . . ?
O2 C1 Bi1 50.87(9) . . ?
O2 C1 C2 115.66(17) . . ?
C2 C1 Bi1 166.43(14) . . ?
C1 C2 C3 106.38(18) . . ?
C1 C2 C4 110.24(18) . . ?
C3 C2 C4 109.7(2) . . ?
C5 C2 C1 107.28(17) . . ?
C5 C2 C3 113.26(18) . . ?
C5 C2 C4 109.92(19) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C2 120.4(2) . . ?
C10 C5 C2 123.3(2) . . ?
C10 C5 C6 116.3(2) . . ?
C5 C6 H6 118.6 . . ?
C7 C6 C5 122.8(2) . . ?
C7 C6 H6 118.6 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.1(3) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C9 118.9(3) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.1(3) . . ?
C10 C9 H9 119.4 . . ?
C5 C10 C9 120.7(3) . . ?
C5 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
O3 C11 Bi1 49.48(9) . . ?
O3 C11 C12 118.57(16) . . ?
O4 C11 Bi1 71.51(10) . . ?
O4 C11 O3 120.98(17) . . ?
O4 C11 C12 120.43(17) . . ?
C12 C11 Bi1 167.88(13) . . ?
C11 C12 C13 110.87(16) . . ?
C11 C12 C14 107.01(16) . . ?
C11 C12 C15 106.85(15) . . ?
C13 C12 C15 108.43(16) . . ?
C14 C12 C13 110.57(17) . . ?
C14 C12 C15 113.06(17) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C12 122.0(2) . . ?
C20 C15 C12 120.25(18) . . ?
C20 C15 C16 117.6(2) . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.6(3) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.1(3) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.5(2) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.0(3) . . ?
C20 C19 H19 120.0 . . ?
C15 C20 C19 121.1(2) . . ?
C15 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
O5 C21 C22 116.07(16) . . ?
O6 C21 O5 123.61(16) . . ?
O6 C21 C22 120.31(16) . . ?
C23 C22 C21 109.07(16) . . ?
C23 C22 C24 109.42(18) . . ?
C23 C22 C25 112.43(16) . . ?
C24 C22 C21 109.15(16) . . ?
C25 C22 C21 107.38(15) . . ?
C25 C22 C24 109.32(16) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C22 122.55(18) . . ?
C26 C25 C30 117.71(18) . . ?
C30 C25 C22 119.69(17) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.87(19) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.6(2) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 120.5 . . ?
C29 C28 C27 119.1(2) . . ?
C29 C28 H28 120.5 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.2(2) . . ?
C30 C29 H29 119.9 . . ?
C25 C30 H30 119.2 . . ?
C29 C30 C25 121.55(19) . . ?
C29 C30 H30 119.2 . . ?
O7 C31 O8 123.47(17) . . ?
O7 C31 C32 119.13(16) . . ?
O8 C31 C32 117.25(16) . . ?
C33 C32 C31 105.06(14) . . ?
C33 C32 C34 108.01(16) . . ?
C34 C32 C31 109.69(15) . . ?
C35 C32 C31 111.79(15) . . ?
C35 C32 C33 113.04(15) . . ?
C35 C32 C34 109.10(15) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C32 122.45(17) . . ?
C36 C35 C40 117.94(18) . . ?
C40 C35 C32 119.52(17) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 C35 120.7(2) . . ?
C37 C36 H36 119.6 . . ?
C36 C37 H37 119.6 . . ?
C38 C37 C36 120.7(2) . . ?
C38 C37 H37 119.6 . . ?
C37 C38 H38 120.4 . . ?
C37 C38 C39 119.19(19) . . ?
C39 C38 H38 120.4 . . ?
C38 C39 H39 119.6 . . ?
C38 C39 C40 120.7(2) . . ?
C40 C39 H39 119.6 . . ?
C35 C40 H40 119.7 . . ?
C39 C40 C35 120.6(2) . . ?
C39 C40 H40 119.7 . . ?
O9 C41 C42 116.24(17) . . ?
O10 C41 O9 123.05(18) . . ?
O10 C41 C42 120.69(18) . . ?
C41 C42 C44 110.93(17) . . ?
C41 C42 C45A 103.5(5) . . ?
C43 C42 C41 104.69(18) . . ?
C43 C42 C44 108.9(2) . . ?
C43 C42 C45A 123.8(5) . . ?
C44 C42 C45A 104.7(5) . . ?
C45 C42 C41 112.6(3) . . ?
C45 C42 C43 110.9(3) . . ?
C45 C42 C44 108.7(3) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C42 122.8(4) . . ?
C46 C45 C50 117.5(6) . . ?
C50 C45 C42 119.5(5) . . ?
C46A C45A C42 121.3(10) . . ?
C50A C45A C42 116.8(11) . . ?
C50A C45A C46A 121.8(13) . . ?
C45 C46 H46 119.7 . . ?
C45 C46 C47 120.7(4) . . ?
C47 C46 H46 119.7 . . ?
C45A C46A H46A 121.6 . . ?
C45A C46A C47A 116.8(15) . . ?
C47A C46A H46A 121.6 . . ?
C46 C47 H47 119.6 . . ?
C48 C47 C46 120.8(5) . . ?
C48 C47 H47 119.6 . . ?
C46A C47A H47A 120.6 . . ?
C48A C47A C46A 118.7(17) . . ?
C48A C47A H47A 120.6 . . ?
C47 C48 H48 120.6 . . ?
C49 C48 C47 118.7(6) . . ?
C49 C48 H48 120.6 . . ?
C47A C48A H48A 118.7 . . ?
C49A C48A C47A 122.6(14) . . ?
C49A C48A H48A 118.7 . . ?
C48 C49 H49 119.6 . . ?
C48 C49 C50 120.8(5) . . ?
C50 C49 H49 119.6 . . ?
C48A C49A H49A 119.9 . . ?
C48A C49A C50A 120.2(14) . . ?
C50A C49A H49A 119.9 . . ?
C45 C50 H50 119.3 . . ?
C49 C50 C45 121.5(5) . . ?
C49 C50 H50 119.3 . . ?
C45A C50A C49A 119.8(13) . . ?
C45A C50A H50A 120.1 . . ?
C49A C50A H50A 120.1 . . ?
N1 C51 C52 179.1(2) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O4 Li1 Bi1 49.84(9) . . ?
O4 Li1 O6 101.54(16) . . ?
O4 Li1 O7 105.49(17) . 3_666 ?
O4 Li1 N1 117.39(18) . . ?
O4 Li1 Li2 116.52(16) . . ?
O6 Li1 Bi1 62.81(9) . . ?
O6 Li1 Li2 46.43(10) . . ?
O7 Li1 Bi1 75.30(11) 3_666 . ?
O7 Li1 O6 89.94(15) 3_666 . ?
O7 Li1 N1 127.16(19) 3_666 . ?
O7 Li1 Li2 44.41(10) 3_666 . ?
N1 Li1 Bi1 157.23(15) . . ?
N1 Li1 O6 108.97(17) . . ?
N1 Li1 Li2 124.30(17) . . ?
Li2 Li1 Bi1 67.13(9) . . ?
O6 Li2 Bi1 62.44(9) . . ?
O6 Li2 Li1 46.69(10) . . ?
O7 Li2 Bi1 74.35(10) 3_666 . ?
O7 Li2 O6 88.62(14) 3_666 . ?
O7 Li2 Li1 42.81(10) 3_666 . ?
O8 Li2 Bi1 51.49(9) . . ?
O8 Li2 O6 96.60(15) . . ?
O8 Li2 O7 112.91(17) . 3_666 ?
O8 Li2 Li1 117.91(16) . . ?
O10 Li2 Bi1 164.13(16) . . ?
O10 Li2 O6 130.61(18) . . ?
O10 Li2 O7 111.79(17) . 3_666 ?
O10 Li2 O8 113.67(18) . . ?
O10 Li2 Li1 128.28(17) . . ?
Li1 Li2 Bi1 66.47(10) . . ?
O11 Bi2 O12 54.46(5) . . ?
O11 Bi2 O13 77.22(5) . . ?
O11 Bi2 O15 74.57(5) . . ?
O11 Bi2 O17 77.05(5) . 3_566 ?
O11 Bi2 C53 27.56(5) . . ?
O11 Bi2 Li3 141.55(6) . 3_566 ?
O11 Bi2 Li4 140.13(6) . . ?
O12 Bi2 C53 26.91(5) . . ?
O12 Bi2 Li3 103.09(6) . 3_566 ?
O12 Bi2 Li4 146.40(6) . . ?
O13 Bi2 O12 77.54(5) . . ?
O13 Bi2 O17 153.15(5) . 3_566 ?
O13 Bi2 C53 75.33(5) . . ?
O13 Bi2 Li3 132.91(6) . 3_566 ?
O13 Bi2 Li4 129.61(7) . . ?
O15 Bi2 O12 128.11(5) . . ?
O15 Bi2 O13 82.92(5) . . ?
O15 Bi2 O17 82.99(5) . 3_566 ?
O15 Bi2 C53 101.63(5) . . ?
O15 Bi2 Li3 124.75(6) . 3_566 ?
O15 Bi2 Li4 80.03(6) . . ?
O17 Bi2 O12 93.56(5) 3_566 . ?
O17 Bi2 C53 85.30(5) 3_566 . ?
O17 Bi2 Li3 73.59(6) 3_566 3_566 ?
O17 Bi2 Li4 69.70(6) 3_566 . ?
C53 Bi2 Li3 124.65(7) . 3_566 ?
C53 Bi2 Li4 154.65(7) . . ?
Li4 Bi2 Li3 45.09(7) . 3_566 ?
C53 O11 Bi2 98.54(11) . . ?
C53 O12 Bi2 86.86(11) . . ?
C63 O13 Bi2 106.31(11) . . ?
C63 O14 Li3 159.79(17) . . ?
C73 O15 Bi2 106.07(11) . . ?
C73 O16 Li4 158.71(17) . . ?
C83 O17 Bi2 116.42(11) . 3_566 ?
C83 O18 Li3 132.31(15) . . ?
C83 O18 Li4 131.44(15) . 3_566 ?
Li3 O18 Li4 85.19(14) . 3_566 ?
C93 O19 Li3 128.59(15) . . ?
C93 O20 Li3 121.86(15) . 3_566 ?
C93 O20 Li4 143.39(16) . . ?
Li4 O20 Li3 92.06(15) . 3_566 ?
C103 N2 Li4 174.3(2) . . ?
O11 C53 Bi2 53.90(9) . . ?
O11 C53 C54 117.54(16) . . ?
O12 C53 Bi2 66.23(10) . . ?
O12 C53 O11 120.10(17) . . ?
O12 C53 C54 122.35(17) . . ?
C54 C53 Bi2 171.34(14) . . ?
C53 C54 C55 109.68(16) . . ?
C56 C54 C53 108.28(16) . . ?
C56 C54 C55 109.56(18) . . ?
C57 C54 C53 108.24(15) . . ?
C57 C54 C55 108.81(17) . . ?
C57 C54 C56 112.25(17) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 C54 121.1(4) . . ?
C58A C57 C54 120.4(7) . . ?
C58A C57 C62A 115.5(10) . . ?
C62 C57 C54 120.6(4) . . ?
C62 C57 C58 118.2(5) . . ?
C62A C57 C54 123.5(8) . . ?
C57 C58 H58 119.9 . . ?
C59 C58 C57 120.3(7) . . ?
C59 C58 H58 119.9 . . ?
C57 C58A H58A 119.2 . . ?
C57 C58A C59A 121.7(13) . . ?
C59A C58A H58A 119.2 . . ?
C58 C59 H59 119.5 . . ?
C60 C59 C58 121.0(7) . . ?
C60 C59 H59 119.5 . . ?
C58A C59A H59A 119.4 . . ?
C58A C59A C60A 121.1(15) . . ?
C60A C59A H59A 119.4 . . ?
C59 C60 H60 120.7 . . ?
C59 C60 C61 118.7(10) . . ?
C61 C60 H60 120.7 . . ?
C59A C60A H60A 120.5 . . ?
C61A C60A C59A 119(2) . . ?
C61A C60A H60A 120.5 . . ?
C60 C61 H61 120.0 . . ?
C62 C61 C60 120.0(11) . . ?
C62 C61 H61 120.0 . . ?
C60A C61A H61A 119.4 . . ?
C60A C61A C62A 121(2) . . ?
C62A C61A H61A 119.4 . . ?
C57 C62 H62 119.1 . . ?
C61 C62 C57 121.8(8) . . ?
C61 C62 H62 119.1 . . ?
C57 C62A C61A 121.5(16) . . ?
C57 C62A H62A 119.2 . . ?
C61A C62A H62A 119.2 . . ?
O13 C63 C64 117.08(16) . . ?
O14 C63 O13 122.46(17) . . ?
O14 C63 C64 120.40(17) . . ?
C65 C64 C63 108.94(17) . . ?
C65 C64 C66 107.84(19) . . ?
C65 C64 C67 113.79(18) . . ?
C66 C64 C63 107.83(16) . . ?
C67 C64 C63 109.50(16) . . ?
C67 C64 C66 108.77(17) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 C64 120.23(18) . . ?
C68 C67 C72 117.9(2) . . ?
C72 C67 C64 121.8(2) . . ?
C67 C68 H68 119.7 . . ?
C67 C68 C69 120.7(2) . . ?
C69 C68 H68 119.7 . . ?
C68 C69 H69 119.6 . . ?
C70 C69 C68 120.7(3) . . ?
C70 C69 H69 119.6 . . ?
C69 C70 H70 120.5 . . ?
C71 C70 C69 119.0(2) . . ?
C71 C70 H70 120.5 . . ?
C70 C71 H71 119.5 . . ?
C70 C71 C72 120.9(2) . . ?
C72 C71 H71 119.5 . . ?
C67 C72 H72 119.6 . . ?
C71 C72 C67 120.8(2) . . ?
C71 C72 H72 119.6 . . ?
O15 C73 C74 117.95(16) . . ?
O16 C73 O15 121.62(17) . . ?
O16 C73 C74 120.42(17) . . ?
C73 C74 C75 106.44(15) . . ?
C73 C74 C76 110.48(16) . . ?
C73 C74 C77 108.12(15) . . ?
C76 C74 C75 110.77(16) . . ?
C77 C74 C75 113.01(16) . . ?
C77 C74 C76 107.98(15) . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C78 C77 C74 121.50(18) . . ?
C78 C77 C82 117.91(19) . . ?
C82 C77 C74 120.43(17) . . ?
C77 C78 H78 119.5 . . ?
C77 C78 C79 121.0(2) . . ?
C79 C78 H78 119.5 . . ?
C78 C79 H79 119.7 . . ?
C80 C79 C78 120.5(2) . . ?
C80 C79 H79 119.7 . . ?
C79 C80 H80 120.3 . . ?
C81 C80 C79 119.5(2) . . ?
C81 C80 H80 120.3 . . ?
C80 C81 H81 119.9 . . ?
C80 C81 C82 120.3(2) . . ?
C82 C81 H81 119.9 . . ?
C77 C82 C81 120.8(2) . . ?
C77 C82 H82 119.6 . . ?
C81 C82 H82 119.6 . . ?
O17 C83 C84 115.95(16) . . ?
O18 C83 O17 124.14(17) . . ?
O18 C83 C84 119.91(16) . . ?
C85 C84 C83 109.36(16) . . ?
C85 C84 C87 109.61(16) . . ?
C86 C84 C83 109.15(16) . . ?
C86 C84 C85 109.07(17) . . ?
C86 C84 C87 112.12(16) . . ?
C87 C84 C83 107.49(15) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C88 C87 C84 122.89(19) . . ?
C88 C87 C92 117.76(19) . . ?
C92 C87 C84 119.31(17) . . ?
C87 C88 H88 119.7 . . ?
C87 C88 C89 120.7(2) . . ?
C89 C88 H88 119.7 . . ?
C88 C89 H89 119.6 . . ?
C90 C89 C88 120.8(2) . . ?
C90 C89 H89 119.6 . . ?
C89 C90 H90 120.4 . . ?
C89 C90 C91 119.2(2) . . ?
C91 C90 H90 120.4 . . ?
C90 C91 H91 120.0 . . ?
C90 C91 C92 120.0(2) . . ?
C92 C91 H91 120.0 . . ?
C87 C92 H92 119.3 . . ?
C91 C92 C87 121.4(2) . . ?
C91 C92 H92 119.3 . . ?
O19 C93 C94 117.90(16) . . ?
O20 C93 O19 123.55(17) . . ?
O20 C93 C94 118.42(16) . . ?
C95 C94 C93 110.34(15) . . ?
C95 C94 C96 108.30(16) . . ?
C96 C94 C93 104.94(15) . . ?
C97 C94 C93 111.20(15) . . ?
C97 C94 C95 109.18(16) . . ?
C97 C94 C96 112.78(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 . . ?
C94 C96 H96A 109.5 . . ?
C94 C96 H96B 109.5 . . ?
C94 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C98 C97 C94 122.78(18) . . ?
C98 C97 C102 117.89(18) . . ?
C102 C97 C94 119.26(17) . . ?
C97 C98 H98 119.7 . . ?
C99 C98 C97 120.6(2) . . ?
C99 C98 H98 119.7 . . ?
C98 C99 H99 119.5 . . ?
C100 C99 C98 120.9(2) . . ?
C100 C99 H99 119.5 . . ?
C99 C100 H100 120.5 . . ?
C99 C100 C101 119.1(2) . . ?
C101 C100 H100 120.5 . . ?
C100 C101 H101 119.8 . . ?
C100 C101 C102 120.4(2) . . ?
C102 C101 H101 119.8 . . ?
C97 C102 H102 119.4 . . ?
C101 C102 C97 121.1(2) . . ?
C101 C102 H102 119.4 . . ?
N2 C103 C104 179.5(3) . . ?
C103 C104 H10A 109.5 . . ?
C103 C104 H10B 109.5 . . ?
C103 C104 H10C 109.5 . . ?
H10A C104 H10B 109.5 . . ?
H10A C104 H10C 109.5 . . ?
H10B C104 H10C 109.5 . . ?
O14 Li3 Bi2 163.20(15) . 3_566 ?
O14 Li3 O18 132.53(18) . . ?
O14 Li3 O20 107.63(16) . 3_566 ?
O14 Li3 Li4 127.39(17) . 3_566 ?
O18 Li3 Bi2 62.33(9) . 3_566 ?
O18 Li3 Li4 47.49(10) . 3_566 ?
O19 Li3 Bi2 51.10(8) . 3_566 ?
O19 Li3 O14 113.89(17) . . ?
O19 Li3 O18 96.13(15) . . ?
O19 Li3 O20 114.87(17) . 3_566 ?
O19 Li3 Li4 118.32(16) . 3_566 ?
O20 Li3 Bi2 77.08(10) 3_566 3_566 ?
O20 Li3 O18 90.08(14) 3_566 . ?
O20 Li3 Li4 43.23(10) 3_566 3_566 ?
Li4 Li3 Bi2 67.26(9) 3_566 3_566 ?
O16 Li4 Bi2 49.60(9) . . ?
O16 Li4 O18 100.75(16) . 3_566 ?
O16 Li4 O20 107.60(17) . . ?
O16 Li4 N2 120.18(18) . . ?
O16 Li4 Li3 116.80(16) . 3_566 ?
O18 Li4 Bi2 62.55(9) 3_566 . ?
O18 Li4 Li3 47.32(10) 3_566 3_566 ?
O20 Li4 Bi2 77.86(11) . . ?
O20 Li4 O18 91.36(15) . 3_566 ?
O20 Li4 N2 122.43(18) . . ?
O20 Li4 Li3 44.71(10) . 3_566 ?
N2 Li4 Bi2 158.99(15) . . ?
N2 Li4 O18 108.09(17) . 3_566 ?
N2 Li4 Li3 121.42(17) . 3_566 ?
Li3 Li4 Bi2 67.65(10) 3_566 . ?
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 2.6265(14) . ?
Bi1 O2 2.2037(13) . ?
Bi1 O3 2.2544(13) . ?
Bi1 O4 2.7367(14) . ?
Bi1 O5 2.3410(13) . ?
Bi1 O9 2.3181(14) 3_666 ?
Bi1 C1 2.7769(19) . ?
Bi1 C11 2.8630(19) . ?
Bi1 Li1 3.545(3) . ?
Bi1 Li2 3.562(3) . ?
O1 C1 1.240(2) . ?
O2 C1 1.287(2) . ?
O3 C11 1.272(2) . ?
O4 C11 1.250(2) . ?
O4 Li1 1.897(4) . ?
O5 C21 1.270(2) . ?
O6 C21 1.256(2) . ?
O6 Li1 2.040(4) . ?
O6 Li2 2.031(3) . ?
O7 C31 1.259(2) . ?
O7 Li1 1.905(4) 3_666 ?
O7 Li2 1.962(4) 3_666 ?
O8 C31 1.262(2) . ?
O8 Li2 1.933(3) . ?
O9 Bi1 2.3180(14) 3_666 ?
O9 C41 1.276(2) . ?
O10 C41 1.245(2) . ?
O10 Li2 1.896(4) . ?
N1 C51 1.142(3) . ?
N1 Li1 2.023(4) . ?
C1 C2 1.530(3) . ?
C2 C3 1.535(3) . ?
C2 C4 1.539(3) . ?
C2 C5 1.523(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.383(4) . ?
C5 C10 1.381(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.381(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.348(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.371(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.393(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.527(3) . ?
C12 C13 1.536(3) . ?
C12 C14 1.531(3) . ?
C12 C15 1.538(3) . ?
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 1.387(3) . ?
C15 C20 1.386(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.392(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.351(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.377(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.394(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.543(2) . ?
C22 C23 1.531(3) . ?
C22 C24 1.539(3) . ?
C22 C25 1.534(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.394(3) . ?
C25 C30 1.395(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.392(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.387(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.547(3) . ?
C32 C33 1.536(3) . ?
C32 C34 1.539(3) . ?
C32 C35 1.523(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.396(3) . ?
C35 C40 1.397(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.392(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.376(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.381(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.391(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.540(3) . ?
C42 C43 1.531(3) . ?
C42 C44 1.544(3) . ?
C42 C45 1.481(7) . ?
C42 C45A 1.641(15) . ?
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 1.386(8) . ?
C45 C50 1.408(7) . ?
C45A C46A 1.389(18) . ?
C45A C50A 1.369(16) . ?
C46 H46 0.9500 . ?
C46 C47 1.403(6) . ?
C46A H46A 0.9500 . ?
C46A C47A 1.453(19) . ?
C47 H47 0.9500 . ?
C47 C48 1.392(11) . ?
C47A H47A 0.9500 . ?
C47A C48A 1.37(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.376(13) . ?
C48A H48A 0.9500 . ?
C48A C49A 1.333(18) . ?
C49 H49 0.9500 . ?
C49 C50 1.383(8) . ?
C49A H49A 0.9500 . ?
C49A C50A 1.384(18) . ?
C50 H50 0.9500 . ?
C50A H50A 0.9500 . ?
C51 C52 1.457(3) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
Li1 O7 1.905(4) 3_666 ?
Li1 Li2 2.800(5) . ?
Li2 O7 1.961(4) 3_666 ?
Bi2 O11 2.2394(13) . ?
Bi2 O12 2.5122(14) . ?
Bi2 O13 2.3274(13) . ?
Bi2 O15 2.2548(13) . ?
Bi2 O17 2.3443(13) 3_566 ?
Bi2 C53 2.7409(19) . ?
Bi2 Li3 3.617(3) 3_566 ?
Bi2 Li4 3.607(3) . ?
O11 C53 1.282(2) . ?
O12 C53 1.242(2) . ?
O13 C63 1.273(2) . ?
O14 C63 1.250(2) . ?
O14 Li3 1.912(3) . ?
O15 C73 1.277(2) . ?
O16 C73 1.244(2) . ?
O16 Li4 1.879(4) . ?
O17 Bi2 2.3444(13) 3_566 ?
O17 C83 1.270(2) . ?
O18 C83 1.254(2) . ?
O18 Li3 2.043(3) . ?
O18 Li4 2.049(4) 3_566 ?
O19 C93 1.263(2) . ?
O19 Li3 1.912(3) . ?
O20 C93 1.260(2) . ?
O20 Li3 1.950(4) 3_566 ?
O20 Li4 1.898(4) . ?
N2 C103 1.136(3) . ?
N2 Li4 2.012(4) . ?
C53 C54 1.534(3) . ?
C54 C55 1.536(3) . ?
C54 C56 1.534(3) . ?
C54 C57 1.534(3) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.403(8) . ?
C57 C58A 1.365(15) . ?
C57 C62 1.385(9) . ?
C57 C62A 1.387(19) . ?
C58 H58 0.9500 . ?
C58 C59 1.384(11) . ?
C58A H58A 0.9500 . ?
C58A C59A 1.37(2) . ?
C59 H59 0.9500 . ?
C59 C60 1.353(14) . ?
C59A H59A 0.9500 . ?
C59A C60A 1.42(3) . ?
C60 H60 0.9500 . ?
C60 C61 1.436(17) . ?
C60A H60A 0.9500 . ?
C60A C61A 1.25(3) . ?
C61 H61 0.9500 . ?
C61 C62 1.340(15) . ?
C61A H61A 0.9500 . ?
C61A C62A 1.45(3) . ?
C62 H62 0.9500 . ?
C62A H62A 0.9500 . ?
C63 C64 1.548(3) . ?
C64 C65 1.519(3) . ?
C64 C66 1.538(3) . ?
C64 C67 1.535(3) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.389(3) . ?
C67 C72 1.396(3) . ?
C68 H68 0.9500 . ?
C68 C69 1.402(3) . ?
C69 H69 0.9500 . ?
C69 C70 1.382(4) . ?
C70 H70 0.9500 . ?
C70 C71 1.370(4) . ?
C71 H71 0.9500 . ?
C71 C72 1.396(3) . ?
C72 H72 0.9500 . ?
C73 C74 1.531(3) . ?
C74 C75 1.538(3) . ?
C74 C76 1.534(2) . ?
C74 C77 1.533(3) . ?
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 C78 1.387(3) . ?
C77 C82 1.391(3) . ?
C78 H78 0.9500 . ?
C78 C79 1.390(3) . ?
C79 H79 0.9500 . ?
C79 C80 1.375(3) . ?
C80 H80 0.9500 . ?
C80 C81 1.374(3) . ?
C81 H81 0.9500 . ?
C81 C82 1.397(3) . ?
C82 H82 0.9500 . ?
C83 C84 1.543(3) . ?
C84 C85 1.533(3) . ?
C84 C86 1.532(3) . ?
C84 C87 1.540(3) . ?
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 C88 1.390(3) . ?
C87 C92 1.398(3) . ?
C88 H88 0.9500 . ?
C88 C89 1.394(3) . ?
C89 H89 0.9500 . ?
C89 C90 1.380(4) . ?
C90 H90 0.9500 . ?
C90 C91 1.383(3) . ?
C91 H91 0.9500 . ?
C91 C92 1.389(3) . ?
C92 H92 0.9500 . ?
C93 C94 1.545(3) . ?
C94 C95 1.538(3) . ?
C94 C96 1.540(3) . ?
C94 C97 1.523(3) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 C98 1.393(3) . ?
C97 C102 1.394(3) . ?
C98 H98 0.9500 . ?
C98 C99 1.393(3) . ?
C99 H99 0.9500 . ?
C99 C100 1.376(4) . ?
C100 H100 0.9500 . ?
C100 C101 1.381(3) . ?
C101 H101 0.9500 . ?
C101 C102 1.389(3) . ?
C102 H102 0.9500 . ?
C103 C104 1.457(3) . ?
C104 H10A 0.9800 . ?
C104 H10B 0.9800 . ?
C104 H10C 0.9800 . ?
Li3 Bi2 3.617(3) 3_566 ?
Li3 O20 1.950(4) 3_566 ?
Li3 Li4 2.770(5) 3_566 ?
Li4 O18 2.049(4) 3_566 ?
Li4 Li3 2.770(5) 3_566 ?
