#------------------------------------------------------------------------------
#$Date: 2021-05-05 11:49:38 +0300 (Wed, 05 May 2021) $
#$Revision: 264913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/25/7242530.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_7242530
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), C2 H3 N'
_chemical_formula_sum            'C106 H119 Bi2 Li4 N3 O20'
_chemical_formula_weight         2200.75
_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     iterative
_audit_creation_date             2018-01-08
_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                 92.989(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.0601(12)
_cell_length_b                   18.8535(9)
_cell_length_c                   22.3563(12)
_cell_measurement_reflns_used    9510
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.59
_cell_measurement_theta_min      2.35
_cell_volume                     10127.4(9)
_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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_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  0.0756
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            171165
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.613
_diffrn_reflns_theta_min         1.373
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.539
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.2454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1634 before and 0.0678 after correction. The Ratio of minimum to maximum transmission is 0.3290. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_description       block
_exptl_crystal_F_000             4456
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.581
_exptl_crystal_size_min          0.574
_refine_diff_density_max         1.904
_refine_diff_density_min         -1.627
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1238
_refine_ls_number_reflns         28447
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0183P)²+4.8962P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0700
_reflns_Friedel_coverage         0.000
_reflns_number_gt                24427
_reflns_number_total             28447
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1gc00446h2.cif
_cod_data_source_block           p21c
_cod_depositor_comments
'Adding full bibliography for 7242526--7242531.cif.'
_cod_database_code               7242530
_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   0.236
_shelx_estimated_absorpt_t_min   0.225
_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.a Me refined with riding coordinates:
 C104(H10A,H10B,H10C)
2.b 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), C47(H47), C48(H48),
 C49(H49), C50(H50), C58(H58), C59(H59), C60(H60), C61(H61), C62(H62), 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)
2.c 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), C105(H10D,H10E,H10F)
;
_olex2_date_sample_data_collection 2017-12-14
_olex2_date_sample_submission    2017-12-14
_olex2_submission_original_sample_id el171214
_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 0.04374(2) 0.64287(2) 0.44040(2) 0.00978(2) Uani 1 1 d . . . . .
O1 O 0.02036(8) 0.75919(9) 0.43675(8) 0.0189(4) Uani 1 1 d . . . . .
O2 O 0.12094(7) 0.67541(10) 0.50209(7) 0.0171(4) Uani 1 1 d . . . . .
O3 O 0.07460(7) 0.62806(9) 0.57608(8) 0.0135(3) Uani 1 1 d . . . . .
O4 O 0.10272(7) 0.69409(9) 0.37934(7) 0.0146(3) Uani 1 1 d . . . . .
O5 O 0.10595(8) 0.57834(9) 0.37751(8) 0.0192(4) Uani 1 1 d . . . . .
O6 O -0.00484(8) 0.64420(9) 0.34643(8) 0.0177(4) Uani 1 1 d . . . . .
O7 O -0.03343(8) 0.54356(9) 0.38434(7) 0.0180(4) Uani 1 1 d . . . . .
O8 O 0.00318(8) 0.25894(9) 0.47005(8) 0.0179(4) Uani 1 1 d . . . . .
O9 O 0.03188(7) 0.41767(9) 0.45048(7) 0.0148(3) Uani 1 1 d . . . . .
O10 O 0.07670(7) 0.50818(9) 0.49414(7) 0.0142(3) Uani 1 1 d . . . . .
N2 N -0.00200(9) 0.30968(12) 0.32442(10) 0.0208(5) Uani 1 1 d . . . . .
C1 C 0.00255(10) 0.78077(13) 0.48666(11) 0.0139(5) Uani 1 1 d . . . . .
C2 C -0.00993(10) 0.86047(13) 0.49066(11) 0.0136(5) Uani 1 1 d . . . . .
C3 C 0.04503(11) 0.89945(14) 0.48210(12) 0.0186(5) Uani 1 1 d . . . . .
H3A H 0.0738 0.8811 0.5107 0.028 Uiso 1 1 calc GR . . . .
H3B H 0.0399 0.9503 0.4889 0.028 Uiso 1 1 calc GR . . . .
H3C H 0.0565 0.8918 0.4412 0.028 Uiso 1 1 calc GR . . . .
C4 C -0.03117(12) 0.87809(14) 0.55238(12) 0.0195(5) Uani 1 1 d . . . . .
H4A H -0.0649 0.8506 0.5587 0.029 Uiso 1 1 calc GR . . . .
H4B H -0.0396 0.9289 0.5544 0.029 Uiso 1 1 calc GR . . . .
H4C H -0.0025 0.8661 0.5835 0.029 Uiso 1 1 calc GR . . . .
C5 C -0.05433(11) 0.87813(13) 0.44165(11) 0.0158(5) Uani 1 1 d . . . . .
C6 C -0.04792(12) 0.93068(15) 0.39906(12) 0.0227(6) Uani 1 1 d . . . . .
H6 H -0.0145 0.9576 0.3997 0.027 Uiso 1 1 calc R . . . .
C7 C -0.08992(14) 0.94424(17) 0.35546(13) 0.0322(7) Uani 1 1 d . . . . .
H7 H -0.0850 0.9803 0.3265 0.039 Uiso 1 1 calc R . . . .
C8 C -0.13888(14) 0.90538(19) 0.35396(13) 0.0354(8) Uani 1 1 d . . . . .
H8 H -0.1675 0.9146 0.3241 0.042 Uiso 1 1 calc R . . . .
C9 C -0.14553(13) 0.85357(18) 0.39597(15) 0.0354(8) Uani 1 1 d . . . . .
H9 H -0.1789 0.8266 0.3951 0.042 Uiso 1 1 calc R . . . .
C10 C -0.10398(12) 0.84042(16) 0.43955(14) 0.0274(6) Uani 1 1 d . . . . .
H10 H -0.1095 0.8048 0.4687 0.033 Uiso 1 1 calc R . . . .
C11 C 0.11697(10) 0.65682(12) 0.55651(10) 0.0123(5) Uani 1 1 d . . . . .
C12 C 0.16758(10) 0.67284(14) 0.59870(11) 0.0158(5) Uani 1 1 d . . . . .
C13 C 0.21820(12) 0.63886(16) 0.57116(14) 0.0268(6) Uani 1 1 d . . . . .
H13A H 0.2109 0.5883 0.5639 0.040 Uiso 1 1 calc GR . . . .
H13B H 0.2509 0.6442 0.5988 0.040 Uiso 1 1 calc GR . . . .
H13C H 0.2251 0.6623 0.5331 0.040 Uiso 1 1 calc GR . . . .
C14 C 0.15930(12) 0.64096(15) 0.66078(12) 0.0235(6) Uani 1 1 d . . . . .
H14A H 0.1241 0.6580 0.6757 0.035 Uiso 1 1 calc GR . . . .
H14B H 0.1901 0.6554 0.6885 0.035 Uiso 1 1 calc GR . . . .
H14C H 0.1584 0.5891 0.6578 0.035 Uiso 1 1 calc GR . . . .
C15 C 0.17314(10) 0.75324(14) 0.60504(10) 0.0148(5) Uani 1 1 d . . . . .
C16 C 0.22477(12) 0.78621(16) 0.61199(12) 0.0257(6) Uani 1 1 d . . . . .
H16 H 0.2577 0.7585 0.6107 0.031 Uiso 1 1 calc R . . . .
C17 C 0.22899(13) 0.85870(17) 0.62075(13) 0.0308(7) Uani 1 1 d . . . . .
H17 H 0.2646 0.8804 0.6252 0.037 Uiso 1 1 calc R . . . .
C18 C 0.18149(14) 0.89973(16) 0.62309(12) 0.0273(7) Uani 1 1 d . . . . .
H18 H 0.1844 0.9495 0.6288 0.033 Uiso 1 1 calc R . . . .
C19 C 0.12986(14) 0.86783(15) 0.61703(12) 0.0261(6) Uani 1 1 d . . . . .
H19 H 0.0971 0.8956 0.6189 0.031 Uiso 1 1 calc R . . . .
C20 C 0.12593(11) 0.79503(14) 0.60821(11) 0.0198(5) Uani 1 1 d . . . . .
H20 H 0.0902 0.7735 0.6043 0.024 Uiso 1 1 calc R . . . .
C21 C 0.12225(10) 0.63676(13) 0.35830(11) 0.0143(5) Uani 1 1 d . . . . .
C22 C 0.16503(11) 0.64167(14) 0.31018(11) 0.0167(5) Uani 1 1 d . . . . .
C23 C 0.16813(13) 0.57063(15) 0.27744(12) 0.0268(6) Uani 1 1 d . . . . .
H23A H 0.1785 0.5332 0.3063 0.040 Uiso 1 1 calc GR . . . .
H23B H 0.1961 0.5735 0.2472 0.040 Uiso 1 1 calc GR . . . .
H23C H 0.1317 0.5597 0.2579 0.040 Uiso 1 1 calc GR . . . .
C24 C 0.14575(12) 0.70030(15) 0.26610(12) 0.0234(6) Uani 1 1 d . . . . .
H24A H 0.1078 0.6900 0.2503 0.035 Uiso 1 1 calc GR . . . .
H24B H 0.1708 0.7022 0.2330 0.035 Uiso 1 1 calc GR . . . .
H24C H 0.1463 0.7461 0.2869 0.035 Uiso 1 1 calc GR . . . .
C25 C 0.22141(11) 0.65755(15) 0.34161(12) 0.0219(6) Uani 1 1 d . . . . .
C26 C 0.23880(14) 0.61953(19) 0.39202(16) 0.0394(8) Uani 1 1 d . . . . .
H26 H 0.2144 0.5856 0.4079 0.047 Uiso 1 1 calc R . . . .
C27 C 0.29104(15) 0.6297(2) 0.41997(18) 0.0481(10) Uani 1 1 d . . . . .
H27 H 0.3026 0.6020 0.4539 0.058 Uiso 1 1 calc R . . . .
C28 C 0.32583(14) 0.6798(2) 0.39826(16) 0.0432(9) Uani 1 1 d . . . . .
H28 H 0.3618 0.6866 0.4169 0.052 Uiso 1 1 calc R . . . .
C29 C 0.30882(15) 0.7210(2) 0.34912(18) 0.0473(9) Uani 1 1 d . . . . .
H29 H 0.3326 0.7568 0.3349 0.057 Uiso 1 1 calc R . . . .
C30 C 0.25705(13) 0.70942(19) 0.32100(15) 0.0364(8) Uani 1 1 d . . . . .
H30 H 0.2456 0.7372 0.2871 0.044 Uiso 1 1 calc R . . . .
C31 C -0.03112(10) 0.58590(13) 0.34150(10) 0.0135(5) Uani 1 1 d . . . . .
C32 C -0.06134(11) 0.56797(14) 0.28076(11) 0.0167(5) Uani 1 1 d . . . . .
C33 C -0.05184(13) 0.48939(15) 0.26817(13) 0.0258(6) Uani 1 1 d . . . . .
H33A H -0.0118 0.4800 0.2678 0.039 Uiso 1 1 calc GR . . . .
H33B H -0.0696 0.4770 0.2291 0.039 Uiso 1 1 calc GR . . . .
H33C H -0.0680 0.4608 0.2995 0.039 Uiso 1 1 calc GR . . . .
C34 C -0.03780(13) 0.61248(16) 0.23032(12) 0.0252(6) Uani 1 1 d . . . . .
H34A H -0.0446 0.6629 0.2378 0.038 Uiso 1 1 calc GR . . . .
H34B H -0.0561 0.5988 0.1919 0.038 Uiso 1 1 calc GR . . . .
H34C H 0.0023 0.6042 0.2292 0.038 Uiso 1 1 calc GR . . . .
C35 C -0.12283(11) 0.58775(14) 0.28611(10) 0.0168(5) Uani 1 1 d . . . . .
C36 C -0.16626(12) 0.54320(15) 0.26670(12) 0.0248(6) Uani 1 1 d . . . . .
H36 H -0.1582 0.4977 0.2512 0.030 Uiso 1 1 calc R . . . .
C37 C -0.22145(13) 0.56466(18) 0.26973(14) 0.0339(7) Uani 1 1 d . . . . .
H37 H -0.2506 0.5337 0.2561 0.041 Uiso 1 1 calc R . . . .
C38 C -0.23417(13) 0.63004(18) 0.29226(14) 0.0327(7) Uani 1 1 d . . . . .
H38 H -0.2719 0.6446 0.2939 0.039 Uiso 1 1 calc R . . . .
C39 C -0.19159(13) 0.67455(17) 0.31253(13) 0.0279(6) Uani 1 1 d . . . . .
H39 H -0.2000 0.7196 0.3287 0.033 Uiso 1 1 calc R . . . .
C40 C -0.13664(12) 0.65354(14) 0.30927(12) 0.0215(6) Uani 1 1 d . . . . .
H40 H -0.1078 0.6847 0.3232 0.026 Uiso 1 1 calc R . . . .
C41 C 0.07571(10) 0.44715(12) 0.47200(10) 0.0116(4) Uani 1 1 d . . . . .
C42 C 0.12962(10) 0.40319(13) 0.47385(11) 0.0144(5) Uani 1 1 d . . . . .
C43 C 0.18076(11) 0.45000(15) 0.48596(13) 0.0248(6) Uani 1 1 d . . . . .
H43A H 0.2144 0.4206 0.4869 0.037 Uiso 1 1 calc GR . . . .
H43B H 0.1781 0.4739 0.5246 0.037 Uiso 1 1 calc GR . . . .
H43C H 0.1826 0.4856 0.4541 0.037 Uiso 1 1 calc GR . . . .
C44 C 0.12467(12) 0.35185(15) 0.52735(13) 0.0244(6) Uani 1 1 d . . . . .
H44A H 0.0917 0.3218 0.5204 0.037 Uiso 1 1 calc GR . . . .
H44B H 0.1212 0.3793 0.5642 0.037 Uiso 1 1 calc GR . . . .
H44C H 0.1580 0.3219 0.5313 0.037 Uiso 1 1 calc GR . . . .
C45 C 0.13404(10) 0.36492(13) 0.41412(12) 0.0163(5) Uani 1 1 d . . . . .
C46 C 0.13016(12) 0.40603(16) 0.36210(12) 0.0236(6) Uani 1 1 d . . . . .
H46 H 0.1245 0.4557 0.3652 0.028 Uiso 1 1 calc R . . . .
C47 C 0.13448(14) 0.37575(19) 0.30608(14) 0.0338(7) Uani 1 1 d . . . . .
H47 H 0.1312 0.4047 0.2713 0.041 Uiso 1 1 calc R . . . .
C48 C 0.14346(13) 0.30412(19) 0.30057(15) 0.0360(8) Uani 1 1 d . . . . .
H48 H 0.1470 0.2835 0.2622 0.043 Uiso 1 1 calc R . . . .
C49 C 0.14732(12) 0.26271(17) 0.35104(16) 0.0338(8) Uani 1 1 d . . . . .
H49 H 0.1534 0.2132 0.3474 0.041 Uiso 1 1 calc R . . . .
C50 C 0.14236(11) 0.29254(15) 0.40772(14) 0.0242(6) Uani 1 1 d . . . . .
H50 H 0.1447 0.2630 0.4422 0.029 Uiso 1 1 calc R . . . .
C51 C -0.00589(11) 0.30749(13) 0.27366(11) 0.0169(5) Uani 1 1 d . . . . .
C52 C -0.01070(13) 0.30563(15) 0.20822(11) 0.0243(6) Uani 1 1 d . . . . .
H52A H 0.0207 0.3312 0.1921 0.036 Uiso 1 1 calc GR . . . .
H52B H -0.0456 0.3282 0.1941 0.036 Uiso 1 1 calc GR . . . .
H52C H -0.0104 0.2563 0.1946 0.036 Uiso 1 1 calc GR . . . .
Li1 Li -0.03934(18) 0.4655(2) 0.43551(19) 0.0173(9) Uani 1 1 d . . . . .
Li2 Li 0.00356(19) 0.3330(2) 0.41315(19) 0.0176(9) Uani 1 1 d . . . . .
Bi2 Bi 0.44898(2) 0.11852(2) 0.59145(2) 0.01008(2) Uani 1 1 d . . . . .
O11 O 0.50202(7) 0.08739(9) 0.67938(7) 0.0153(4) Uani 1 1 d . . . . .
O12 O 0.53715(7) 0.01938(10) 0.61047(7) 0.0178(4) Uani 1 1 d . . . . .
O13 O 0.38267(8) 0.04440(9) 0.64034(8) 0.0179(4) Uani 1 1 d . . . . .
O14 O 0.39509(7) 0.15551(9) 0.66508(7) 0.0138(3) Uani 1 1 d . . . . .
O15 O 0.47728(8) 0.23219(9) 0.61612(7) 0.0172(4) Uani 1 1 d . . . . .
O16 O 0.36617(7) 0.15840(10) 0.54225(8) 0.0197(4) Uani 1 1 d . . . . .
O17 O 0.47150(8) 0.24293(10) 0.51771(8) 0.0225(4) Uani 1 1 d . . . . .
O18 O 0.40244(7) 0.13008(9) 0.45559(8) 0.0152(4) Uani 1 1 d . . . . .
O19 O 0.51692(7) 0.10358(9) 0.46465(8) 0.0169(4) Uani 1 1 d . . . . .
O20 O 0.56713(7) 0.00562(9) 0.47794(7) 0.0137(3) Uani 1 1 d . . . . .
N1 N 0.47746(10) 0.23734(12) 0.37111(10) 0.0217(5) Uani 1 1 d . . . . .
C53 C 0.53401(10) 0.03746(13) 0.66408(10) 0.0122(5) Uani 1 1 d . . . . .
C54 C 0.57021(10) 0.00031(13) 0.71336(10) 0.0137(5) Uani 1 1 d . . . . .
C55 C 0.54319(11) 0.00799(15) 0.77387(11) 0.0208(6) Uani 1 1 d . . . . .
H55A H 0.5390 0.0584 0.7833 0.031 Uiso 1 1 calc GR . . . .
H55B H 0.5668 -0.0148 0.8053 0.031 Uiso 1 1 calc GR . . . .
H55C H 0.5065 -0.0148 0.7716 0.031 Uiso 1 1 calc GR . . . .
C56 C 0.57406(12) -0.07928(14) 0.69877(13) 0.0244(6) Uani 1 1 d . . . . .
H56A H 0.5367 -0.1001 0.6971 0.037 Uiso 1 1 calc GR . . . .
H56B H 0.5973 -0.1031 0.7300 0.037 Uiso 1 1 calc GR . . . .
H56C H 0.5906 -0.0854 0.6600 0.037 Uiso 1 1 calc GR . . . .
C57 C 0.62725(10) 0.03519(13) 0.71267(11) 0.0151(5) Uani 1 1 d . . . . .
C58 C 0.65983(11) 0.02890(15) 0.66283(11) 0.0201(5) Uani 1 1 d . . . . .
H58 H 0.6465 0.0011 0.6296 0.024 Uiso 1 1 calc R . . . .
C59 C 0.71084(11) 0.06216(16) 0.66081(13) 0.0256(6) Uani 1 1 d . . . . .
H59 H 0.7321 0.0573 0.6264 0.031 Uiso 1 1 calc R . . . .
C60 C 0.73106(12) 0.10245(17) 0.70867(15) 0.0311(7) Uani 1 1 d . . . . .
H60 H 0.7662 0.1253 0.7074 0.037 Uiso 1 1 calc R . . . .
C61 C 0.69960(13) 0.10927(18) 0.75853(16) 0.0372(8) Uani 1 1 d . . . . .
H61 H 0.7132 0.1370 0.7916 0.045 Uiso 1 1 calc R . . . .
C62 C 0.64860(11) 0.07591(16) 0.76043(13) 0.0270(6) Uani 1 1 d . . . . .
H62 H 0.6277 0.0809 0.7951 0.032 Uiso 1 1 calc R . . . .
C63 C 0.36910(10) 0.09712(13) 0.67072(10) 0.0129(5) Uani 1 1 d . . . . .
C64 C 0.32106(10) 0.09363(14) 0.71295(11) 0.0160(5) Uani 1 1 d . . . . .
C65 C 0.28708(12) 0.16257(16) 0.70358(13) 0.0259(6) Uani 1 1 d . . . . .
H65A H 0.3102 0.2033 0.7160 0.039 Uiso 1 1 calc GR . . . .
H65B H 0.2542 0.1608 0.7276 0.039 Uiso 1 1 calc GR . . . .
H65C H 0.2753 0.1674 0.6611 0.039 Uiso 1 1 calc GR . . . .
C66 C 0.28534(12) 0.02895(16) 0.69672(13) 0.0259(6) Uani 1 1 d . . . . .
H66A H 0.2716 0.0323 0.6548 0.039 Uiso 1 1 calc GR . . . .
H66B H 0.2537 0.0271 0.7226 0.039 Uiso 1 1 calc GR . . . .
H66C H 0.3077 -0.0142 0.7024 0.039 Uiso 1 1 calc GR . . . .
C67 C 0.34376(11) 0.08778(13) 0.77824(11) 0.0163(5) Uani 1 1 d . . . . .
C68 C 0.30645(12) 0.09114(17) 0.82426(13) 0.0278(6) Uani 1 1 d . . . . .
H68 H 0.2679 0.0982 0.8146 0.033 Uiso 1 1 calc R . . . .
C69 C 0.32494(14) 0.08442(19) 0.88347(13) 0.0351(8) Uani 1 1 d . . . . .
H69 H 0.2990 0.0864 0.9141 0.042 Uiso 1 1 calc R . . . .
C70 C 0.38065(14) 0.07483(17) 0.89847(12) 0.0312(7) Uani 1 1 d . . . . .
H70 H 0.3932 0.0707 0.9393 0.037 Uiso 1 1 calc R . . . .
C71 C 0.41812(13) 0.07125(16) 0.85386(12) 0.0271(6) Uani 1 1 d . . . . .
H71 H 0.4566 0.0647 0.8640 0.033 Uiso 1 1 calc R . . . .
C72 C 0.39937(11) 0.07720(14) 0.79388(11) 0.0204(5) Uani 1 1 d . . . . .
H72 H 0.4253 0.0739 0.7634 0.025 Uiso 1 1 calc R . . . .
C73 C 0.36413(11) 0.15536(13) 0.48537(11) 0.0160(5) Uani 1 1 d . . . . .
C74 C 0.31085(10) 0.18454(14) 0.45262(11) 0.0164(5) Uani 1 1 d . . . . .
C75 C 0.32505(12) 0.20980(16) 0.38988(12) 0.0246(6) Uani 1 1 d . . . . .
H75A H 0.3562 0.2433 0.3933 0.037 Uiso 1 1 calc GR . . . .
H75B H 0.2925 0.2332 0.3705 0.037 Uiso 1 1 calc GR . . . .
H75C H 0.3355 0.1689 0.3658 0.037 Uiso 1 1 calc GR . . . .
C76 C 0.28944(12) 0.24865(15) 0.48729(13) 0.0239(6) Uani 1 1 d . . . . .
H76A H 0.2806 0.2337 0.5277 0.036 Uiso 1 1 calc GR . . . .
H76B H 0.2559 0.2676 0.4663 0.036 Uiso 1 1 calc GR . . . .
H76C H 0.3182 0.2855 0.4900 0.036 Uiso 1 1 calc GR . . . .
C77 C 0.26619(11) 0.12615(14) 0.45107(11) 0.0165(5) Uani 1 1 d . . . . .
C78 C 0.25323(12) 0.09223(17) 0.50358(13) 0.0265(6) Uani 1 1 d . . . . .
H78 H 0.2738 0.1032 0.5398 0.032 Uiso 1 1 calc R . . . .
C79 C 0.21089(13) 0.04260(17) 0.50401(14) 0.0308(7) Uani 1 1 d . . . . .
H79 H 0.2029 0.0195 0.5404 0.037 Uiso 1 1 calc R . . . .
C80 C 0.18027(12) 0.02646(16) 0.45214(15) 0.0301(7) Uani 1 1 d . . . . .
H80 H 0.1506 -0.0067 0.4526 0.036 Uiso 1 1 calc R . . . .
C81 C 0.19318(14) 0.05884(18) 0.39969(15) 0.0357(8) Uani 1 1 d . . . . .
H81 H 0.1726 0.0474 0.3636 0.043 Uiso 1 1 calc R . . . .
C82 C 0.23590(12) 0.10811(16) 0.39884(13) 0.0263(6) Uani 1 1 d . . . . .
H82 H 0.2445 0.1297 0.3621 0.032 Uiso 1 1 calc R . . . .
C83 C 0.47937(10) 0.26888(13) 0.56868(11) 0.0135(5) Uani 1 1 d . . . . .
C84 C 0.49167(10) 0.34859(13) 0.57555(11) 0.0144(5) Uani 1 1 d . . . . .
C85 C 0.52376(11) 0.36334(14) 0.63547(12) 0.0198(5) Uani 1 1 d . . . . .
H85A H 0.4997 0.3534 0.6685 0.030 Uiso 1 1 calc GR . . . .
H85B H 0.5353 0.4132 0.6370 0.030 Uiso 1 1 calc GR . . . .
H85C H 0.5567 0.3328 0.6391 0.030 Uiso 1 1 calc GR . . . .
C86 C 0.52707(12) 0.37071(15) 0.52278(13) 0.0234(6) Uani 1 1 d . . . . .
H86A H 0.5599 0.3401 0.5219 0.035 Uiso 1 1 calc GR . . . .
H86B H 0.5389 0.4202 0.5280 0.035 Uiso 1 1 calc GR . . . .
H86C H 0.5048 0.3659 0.4850 0.035 Uiso 1 1 calc GR . . . .
C87 C 0.43677(11) 0.38972(14) 0.57419(11) 0.0166(5) Uani 1 1 d . . . . .
C88 C 0.43710(12) 0.46266(15) 0.56410(11) 0.0214(6) Uani 1 1 d . . . . .
H88 H 0.4711 0.4857 0.5564 0.026 Uiso 1 1 calc R . . . .
C89 C 0.38850(13) 0.50220(16) 0.56512(12) 0.0275(6) Uani 1 1 d . . . . .
H89 H 0.3895 0.5519 0.5582 0.033 Uiso 1 1 calc R . . . .
C90 C 0.33874(14) 0.46971(18) 0.57605(14) 0.0342(7) Uani 1 1 d . . . . .
H90 H 0.3055 0.4968 0.5768 0.041 Uiso 1 1 calc R . . . .
C91 C 0.33772(13) 0.39805(19) 0.58579(16) 0.0370(8) Uani 1 1 d . . . . .
H91 H 0.3034 0.3754 0.5930 0.044 Uiso 1 1 calc R . . . .
C92 C 0.38648(12) 0.35774(16) 0.58523(14) 0.0267(6) Uani 1 1 d . . . . .
H92 H 0.3851 0.3081 0.5925 0.032 Uiso 1 1 calc R . . . .
C93 C 0.56306(10) 0.07137(13) 0.47197(10) 0.0133(5) Uani 1 1 d . . . . .
C94 C 0.61577(10) 0.11715(14) 0.47603(11) 0.0154(5) Uani 1 1 d . . . . .
C95 C 0.61340(12) 0.15988(15) 0.53449(12) 0.0211(6) Uani 1 1 d . . . . .
H95A H 0.6482 0.1863 0.5416 0.032 Uiso 1 1 calc GR . . . .
H95B H 0.6083 0.1274 0.5680 0.032 Uiso 1 1 calc GR . . . .
H95C H 0.5821 0.1932 0.5312 0.032 Uiso 1 1 calc GR . . . .
C96 C 0.66801(10) 0.07020(15) 0.48009(12) 0.0203(5) Uani 1 1 d . . . . .
H96A H 0.6689 0.0405 0.4442 0.030 Uiso 1 1 calc GR . . . .
H96B H 0.6672 0.0399 0.5156 0.030 Uiso 1 1 calc GR . . . .
H96C H 0.7013 0.1003 0.4831 0.030 Uiso 1 1 calc GR . . . .
C97 C 0.61664(10) 0.16430(14) 0.42032(11) 0.0171(5) Uani 1 1 d . . . . .
C98 C 0.61174(12) 0.13189(15) 0.36402(12) 0.0234(6) Uani 1 1 d . . . . .
H98 H 0.6066 0.0820 0.3614 0.028 Uiso 1 1 calc R . . . .
C99 C 0.61435(13) 0.17166(17) 0.31196(13) 0.0297(7) Uani 1 1 d . . . . .
H99 H 0.6111 0.1488 0.2741 0.036 Uiso 1 1 calc R . . . .
C100 C 0.62170(13) 0.24440(17) 0.31500(14) 0.0303(7) Uani 1 1 d . . . . .
H100 H 0.6238 0.2716 0.2794 0.036 Uiso 1 1 calc R . . . .
C101 C 0.62593(12) 0.27696(15) 0.37051(13) 0.0255(6) Uani 1 1 d . . . . .
H101 H 0.6303 0.3270 0.3730 0.031 Uiso 1 1 calc R . . . .
C102 C 0.62377(11) 0.23704(14) 0.42278(12) 0.0203(5) Uani 1 1 d . . . . .
H102 H 0.6272 0.2601 0.4606 0.024 Uiso 1 1 calc R . . . .
C103 C 0.48010(11) 0.25352(14) 0.32233(12) 0.0195(5) Uani 1 1 d . . . . .
C104 C 0.48346(14) 0.27275(17) 0.25941(12) 0.0318(7) Uani 1 1 d . . . . .
H10A H 0.4691 0.2337 0.2341 0.048 Uiso 1 1 calc R . . . .
H10B H 0.5223 0.2820 0.2509 0.048 Uiso 1 1 calc R . . . .
H10C H 0.4612 0.3155 0.2509 0.048 Uiso 1 1 calc R . . . .
Li3 Li 0.4747(2) 0.1872(2) 0.44895(18) 0.0185(9) Uani 1 1 d . . . . .
Li4 Li 0.54892(18) -0.0450(2) 0.54791(18) 0.0152(8) Uani 1 1 d . . . . .
N3 N 0.13893(12) 0.87963(15) 0.35145(13) 0.0345(6) Uani 1 1 d . . . . .
C105 C 0.18675(13) 0.81553(17) 0.44301(13) 0.0308(7) Uani 1 1 d . . . . .
H10D H 0.2225 0.7959 0.4318 0.046 Uiso 1 1 calc GR . . . .
H10E H 0.1629 0.7771 0.4562 0.046 Uiso 1 1 calc GR . . . .
H10F H 0.1931 0.8497 0.4757 0.046 Uiso 1 1 calc GR . . . .
C106 C 0.15954(13) 0.85113(16) 0.39130(14) 0.0261(6) 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 O2 87.44(7) . . ?
O1 Bi1 O5 128.51(6) . . ?
O1 Bi1 O6 81.17(6) . . ?
O1 Bi1 C21 101.41(7) . . ?
O1 Bi1 Li1 125.75(9) . 3_566 ?
O1 Bi1 Li2 79.52(8) . 3_566 ?
O2 Bi1 O5 88.76(6) . . ?
O2 Bi1 O6 150.18(6) . . ?
O2 Bi1 C21 81.37(7) . . ?
O2 Bi1 Li1 74.79(8) . 3_566 ?
O2 Bi1 Li2 72.86(8) . 3_566 ?
O4 Bi1 O1 74.00(6) . . ?
O4 Bi1 O2 74.75(6) . . ?
O4 Bi1 O5 55.57(6) . . ?
O4 Bi1 O6 75.64(6) . . ?
O4 Bi1 C21 28.00(7) . . ?
O4 Bi1 Li1 142.42(9) . 3_566 ?
O4 Bi1 Li2 138.65(8) . 3_566 ?
O5 Bi1 C21 27.58(7) . . ?
O5 Bi1 Li1 102.37(8) . 3_566 ?
O5 Bi1 Li2 146.46(8) . 3_566 ?
O6 Bi1 O5 77.35(6) . . ?
O6 Bi1 C21 74.11(7) . . ?
O6 Bi1 Li1 133.64(8) . 3_566 ?
O6 Bi1 Li2 130.87(9) . 3_566 ?
C21 Bi1 Li1 124.91(9) . 3_566 ?
C21 Bi1 Li2 154.17(9) . 3_566 ?
Li1 Bi1 Li2 46.37(10) 3_566 3_566 ?
C1 O1 Bi1 111.68(15) . . ?
C11 O2 Bi1 113.22(15) . . ?
C11 O3 Li1 134.0(2) . 3_566 ?
C11 O3 Li2 130.9(2) . 3_566 ?
Li1 O3 Li2 86.82(19) 3_566 3_566 ?
C21 O4 Bi1 96.69(14) . . ?
C21 O5 Bi1 88.37(14) . . ?
C31 O6 Bi1 106.89(14) . . ?
C31 O7 Li1 167.6(2) . . ?
C1 O8 Li2 168.2(2) 3_566 . ?
C41 O9 Li1 124.8(2) . . ?
C41 O9 Li2 143.6(2) . . ?
Li2 O9 Li1 91.2(2) . . ?
C41 O10 Li1 124.2(2) . 3_566 ?
C51 N2 Li2 169.5(3) . . ?
O1 C1 C2 115.9(2) . . ?
O8 C1 O1 123.0(2) 3_566 . ?
O8 C1 C2 121.1(2) 3_566 . ?
C3 C2 C1 106.8(2) . . ?
C4 C2 C1 109.9(2) . . ?
C4 C2 C3 109.8(2) . . ?
C5 C2 C1 107.7(2) . . ?
C5 C2 C3 112.4(2) . . ?
C5 C2 C4 110.2(2) . . ?
C6 C5 C2 123.3(2) . . ?
C6 C5 C10 117.9(3) . . ?
C10 C5 C2 118.8(2) . . ?
C5 C6 C7 120.6(3) . . ?
C8 C7 C6 120.3(3) . . ?
C9 C8 C7 119.3(3) . . ?
C8 C9 C10 120.4(3) . . ?
C9 C10 C5 121.4(3) . . ?
O2 C11 C12 115.9(2) . . ?
O3 C11 O2 123.7(2) . . ?
O3 C11 C12 120.4(2) . . ?
C11 C12 C13 107.0(2) . . ?
C11 C12 C14 110.1(2) . . ?
C13 C12 C14 110.0(2) . . ?
C15 C12 C11 108.4(2) . . ?
C15 C12 C13 112.6(2) . . ?
C15 C12 C14 108.6(2) . . ?
C16 C15 C12 121.8(2) . . ?
C20 C15 C12 120.0(2) . . ?
C20 C15 C16 118.0(3) . . ?
C17 C16 C15 121.1(3) . . ?
C18 C17 C16 120.2(3) . . ?
C19 C18 C17 119.6(3) . . ?
C18 C19 C20 119.9(3) . . ?
C15 C20 C19 121.2(3) . . ?
O4 C21 Bi1 55.31(12) . . ?
O4 C21 C22 118.8(2) . . ?
O5 C21 Bi1 64.05(13) . . ?
O5 C21 O4 119.3(2) . . ?
O5 C21 C22 121.9(2) . . ?
C22 C21 Bi1 173.76(18) . . ?
C21 C22 C23 109.6(2) . . ?
C21 C22 C24 107.6(2) . . ?
C23 C22 C24 110.1(2) . . ?
C25 C22 C21 107.6(2) . . ?
C25 C22 C23 109.2(2) . . ?
C25 C22 C24 112.7(2) . . ?
C26 C25 C22 119.9(3) . . ?
C26 C25 C30 117.9(3) . . ?
C30 C25 C22 122.2(3) . . ?
C25 C26 C27 121.6(3) . . ?
C28 C27 C26 119.5(3) . . ?
C27 C28 C29 120.4(3) . . ?
C30 C29 C28 119.6(3) . . ?
C29 C30 C25 121.0(3) . . ?
O6 C31 C32 118.4(2) . . ?
O7 C31 O6 121.9(2) . . ?
O7 C31 C32 119.7(2) . . ?
C33 C32 C31 107.8(2) . . ?
C33 C32 C34 109.3(2) . . ?
C33 C32 C35 113.8(2) . . ?
C34 C32 C31 110.5(2) . . ?
C35 C32 C31 106.8(2) . . ?
C35 C32 C34 108.5(2) . . ?
C36 C35 C32 122.6(2) . . ?
C40 C35 C32 119.7(2) . . ?
C40 C35 C36 117.6(3) . . ?
C35 C36 C37 120.8(3) . . ?
C38 C37 C36 120.7(3) . . ?
C37 C38 C39 119.3(3) . . ?
C38 C39 C40 120.1(3) . . ?
C39 C40 C35 121.4(3) . . ?
O9 C41 C42 117.3(2) . . ?
O10 C41 O9 123.5(2) . . ?
O10 C41 C42 119.1(2) . . ?
C41 C42 C44 105.0(2) . . ?
C43 C42 C41 111.3(2) . . ?
C43 C42 C44 108.6(2) . . ?
C45 C42 C41 109.2(2) . . ?
C45 C42 C43 109.6(2) . . ?
C45 C42 C44 113.1(2) . . ?
C46 C45 C42 117.5(2) . . ?
C50 C45 C42 124.9(2) . . ?
C50 C45 C46 117.6(2) . . ?
C47 C46 C45 121.3(3) . . ?
C48 C47 C46 120.4(3) . . ?
C49 C48 C47 119.3(3) . . ?
C48 C49 C50 120.8(3) . . ?
C45 C50 C49 120.6(3) . . ?
N2 C51 C52 179.3(3) . . ?
O3 Li1 Bi1 62.90(12) 3_566 3_566 ?
O3 Li1 Li2 47.75(14) 3_566 . ?
O7 Li1 Bi1 164.1(2) . 3_566 ?
O7 Li1 O3 132.0(2) . 3_566 ?
O7 Li1 O9 112.0(2) . . ?
O7 Li1 O10 110.5(2) . 3_566 ?
O7 Li1 Li2 124.0(2) . . ?
O9 Li1 Bi1 69.63(13) . 3_566 ?
O9 Li1 O3 88.71(19) . 3_566 ?
O9 Li1 Li2 43.83(14) . . ?
O10 Li1 Bi1 57.22(12) 3_566 3_566 ?
O10 Li1 O3 97.1(2) 3_566 3_566 ?
O10 Li1 O9 115.1(2) 3_566 . ?
O10 Li1 Li2 125.4(2) 3_566 . ?
Li2 Li1 Bi1 68.73(13) . 3_566 ?
O3 Li2 Bi1 60.30(11) 3_566 3_566 ?
O3 Li2 Li1 45.43(14) 3_566 . ?
O8 Li2 Bi1 57.38(12) . 3_566 ?
O8 Li2 O3 98.6(2) . 3_566 ?
O8 Li2 O9 109.7(2) . . ?
O8 Li2 N2 119.7(2) . . ?
O8 Li2 Li1 122.2(2) . . ?
O9 Li2 Bi1 67.31(13) . 3_566 ?
O9 Li2 O3 87.57(19) . 3_566 ?
O9 Li2 N2 127.7(2) . . ?
O9 Li2 Li1 44.96(14) . . ?
N2 Li2 Bi1 157.1(2) . 3_566 ?
N2 Li2 O3 100.3(2) . 3_566 ?
N2 Li2 Li1 111.5(2) . . ?
Li1 Li2 Bi1 64.90(12) . 3_566 ?
O11 Bi2 O13 79.70(6) . . ?
O11 Bi2 C63 77.86(6) . . ?
O11 Bi2 Li3 137.01(9) . . ?
O11 Bi2 Li4 128.76(8) . 3_656 ?
O13 Bi2 C63 27.60(6) . . ?
O13 Bi2 Li3 140.38(9) . . ?
O13 Bi2 Li4 102.65(8) . 3_656 ?
O14 Bi2 O11 77.05(6) . . ?
O14 Bi2 O13 55.45(6) . . ?
O14 Bi2 O15 73.28(6) . . ?
O14 Bi2 O16 74.77(6) . . ?
O14 Bi2 C63 27.88(7) . . ?
O14 Bi2 Li3 132.84(8) . . ?
O14 Bi2 Li4 145.82(8) . 3_656 ?
O15 Bi2 O11 83.80(6) . . ?
O15 Bi2 O13 128.38(6) . . ?
O15 Bi2 O16 92.71(7) . . ?
O15 Bi2 C63 101.10(7) . . ?
O15 Bi2 Li3 79.11(8) . . ?
O15 Bi2 Li4 125.26(8) . 3_656 ?
O16 Bi2 O11 151.39(6) . . ?
O16 Bi2 O13 80.42(6) . . ?
O16 Bi2 C63 74.98(7) . . ?
O16 Bi2 Li3 69.10(9) . . ?
O16 Bi2 Li4 75.82(8) . 3_656 ?
C63 Bi2 Li3 144.03(9) . . ?
C63 Bi2 Li4 125.52(9) . 3_656 ?
Li4 Bi2 Li3 46.54(10) 3_656 . ?
C53 O11 Bi2 105.55(14) . . ?
C53 O12 Li4 154.8(2) . . ?
C63 O13 Bi2 89.05(14) . . ?
C63 O14 Bi2 96.23(14) . . ?
C83 O15 Bi2 109.30(15) . . ?
C73 O16 Bi2 116.20(16) . . ?
C83 O17 Li3 164.5(2) . . ?
C73 O18 Li3 119.0(2) . . ?
C73 O18 Li4 140.8(2) . 3_656 ?
Li4 O18 Li3 85.33(19) 3_656 . ?
C93 O19 Li3 151.4(2) . . ?
C93 O19 Li4 116.7(2) . 3_656 ?
Li3 O19 Li4 91.2(2) . 3_656 ?
C93 O20 Li4 124.4(2) . . ?
C103 N1 Li3 167.1(3) . . ?
O11 C53 C54 118.2(2) . . ?
O12 C53 O11 121.7(2) . . ?
O12 C53 C54 120.1(2) . . ?
C53 C54 C55 109.7(2) . . ?
C53 C54 C56 109.3(2) . . ?
C55 C54 C56 108.1(2) . . ?
C57 C54 C53 105.86(19) . . ?
C57 C54 C55 113.0(2) . . ?
C57 C54 C56 110.8(2) . . ?
C58 C57 C54 120.9(2) . . ?
C62 C57 C54 121.8(2) . . ?
C62 C57 C58 117.2(2) . . ?
C59 C58 C57 121.5(3) . . ?
C60 C59 C58 120.2(3) . . ?
C59 C60 C61 119.3(3) . . ?
C62 C61 C60 120.4(3) . . ?
C61 C62 C57 121.4(3) . . ?
O13 C63 Bi2 63.35(12) . . ?
O13 C63 O14 119.1(2) . . ?
O13 C63 C64 121.7(2) . . ?
O14 C63 Bi2 55.88(11) . . ?
O14 C63 C64 119.2(2) . . ?
C64 C63 Bi2 173.09(18) . . ?
C63 C64 C65 106.9(2) . . ?
C63 C64 C67 110.3(2) . . ?
C66 C64 C63 108.8(2) . . ?
C66 C64 C65 110.7(2) . . ?
C66 C64 C67 109.7(2) . . ?
C67 C64 C65 110.4(2) . . ?
C68 C67 C64 119.0(2) . . ?
C72 C67 C64 122.9(2) . . ?
C72 C67 C68 118.1(2) . . ?
C69 C68 C67 120.9(3) . . ?
C70 C69 C68 120.4(3) . . ?
C69 C70 C71 119.7(3) . . ?
C70 C71 C72 119.9(3) . . ?
C67 C72 C71 121.0(2) . . ?
O16 C73 C74 116.5(2) . . ?
O18 C73 O16 123.7(2) . . ?
O18 C73 C74 119.8(2) . . ?
C75 C74 C73 108.9(2) . . ?
C75 C74 C76 108.2(2) . . ?
C75 C74 C77 112.9(2) . . ?
C76 C74 C73 109.4(2) . . ?
C77 C74 C73 108.5(2) . . ?
C77 C74 C76 108.8(2) . . ?
C78 C77 C74 119.9(2) . . ?
C82 C77 C74 122.1(2) . . ?
C82 C77 C78 117.9(3) . . ?
C79 C78 C77 121.1(3) . . ?
C80 C79 C78 120.4(3) . . ?
C81 C80 C79 119.2(3) . . ?
C80 C81 C82 120.7(3) . . ?
C77 C82 C81 120.7(3) . . ?
O15 C83 C84 117.7(2) . . ?
O17 C83 O15 122.7(2) . . ?
O17 C83 C84 119.6(2) . . ?
C83 C84 C86 107.3(2) . . ?
C85 C84 C83 110.5(2) . . ?
C85 C84 C86 110.1(2) . . ?
C87 C84 C83 109.4(2) . . ?
C87 C84 C85 108.6(2) . . ?
C87 C84 C86 110.9(2) . . ?
C88 C87 C84 119.4(2) . . ?
C92 C87 C84 122.5(2) . . ?
C92 C87 C88 118.1(3) . . ?
C89 C88 C87 121.0(3) . . ?
C90 C89 C88 120.3(3) . . ?
C91 C90 C89 119.3(3) . . ?
C90 C91 C92 120.9(3) . . ?
C87 C92 C91 120.4(3) . . ?
O19 C93 C94 117.0(2) . . ?
O19 C93 Li4 39.00(14) . 3_656 ?
O20 C93 O19 123.5(2) . . ?
O20 C93 C94 119.5(2) . . ?
O20 C93 Li4 84.77(17) . 3_656 ?
C94 C93 Li4 155.63(19) . 3_656 ?
C93 C94 C95 106.1(2) . . ?
C93 C94 C96 110.5(2) . . ?
C96 C94 C95 108.5(2) . . ?
C97 C94 C93 109.0(2) . . ?
C97 C94 C95 112.9(2) . . ?
C97 C94 C96 109.7(2) . . ?
C98 C97 C94 118.3(2) . . ?
C102 C97 C94 123.4(2) . . ?
C102 C97 C98 118.3(2) . . ?
C99 C98 C97 120.9(3) . . ?
C100 C99 C98 120.3(3) . . ?
C101 C100 C99 119.1(3) . . ?
C100 C101 C102 120.6(3) . . ?
C97 C102 C101 120.8(3) . . ?
N1 C103 C104 178.8(3) . . ?
O17 Li3 Bi2 56.33(12) . . ?
O17 Li3 O18 99.5(2) . . ?
O17 Li3 O19 111.1(2) . . ?
O17 Li3 N1 117.3(2) . . ?
O17 Li3 Li4 120.8(2) . 3_656 ?
O18 Li3 Bi2 63.48(12) . . ?
O18 Li3 Li4 46.30(14) . 3_656 ?
O19 Li3 Bi2 69.21(13) . . ?
O19 Li3 O18 89.9(2) . . ?
O19 Li3 N1 121.0(2) . . ?
O19 Li3 Li4 44.99(14) . 3_656 ?
N1 Li3 Bi2 169.6(2) . . ?
N1 Li3 O18 112.3(2) . . ?
N1 Li3 Li4 120.3(2) . 3_656 ?
Li4 Li3 Bi2 64.60(12) 3_656 . ?
Bi2 Li4 Li4 71.50(13) 3_656 3_656 ?
O12 Li4 Bi2 161.6(2) . 3_656 ?
O12 Li4 O18 131.3(2) . 3_656 ?
O12 Li4 O19 108.7(2) . 3_656 ?
O12 Li4 O20 109.7(2) . . ?
O12 Li4 C93 93.00(18) . 3_656 ?
O12 Li4 Li3 124.9(2) . 3_656 ?
O12 Li4 Li4 91.1(2) . 3_656 ?
O18 Li4 Bi2 66.42(12) 3_656 3_656 ?
O18 Li4 C93 114.90(19) 3_656 3_656 ?
O18 Li4 Li3 48.37(14) 3_656 3_656 ?
O18 Li4 Li4 137.6(2) 3_656 3_656 ?
O19 Li4 Bi2 71.79(13) 3_656 3_656 ?
O19 Li4 O18 90.76(19) 3_656 3_656 ?
O19 Li4 C93 24.31(9) 3_656 3_656 ?
O19 Li4 Li3 43.83(14) 3_656 3_656 ?
O19 Li4 Li4 70.87(16) 3_656 3_656 ?
O20 Li4 Bi2 55.83(11) . 3_656 ?
O20 Li4 O18 102.2(2) . 3_656 ?
O20 Li4 O19 112.8(2) . 3_656 ?
O20 Li4 C93 102.90(18) . 3_656 ?
O20 Li4 Li3 124.6(2) . 3_656 ?
O20 Li4 Li4 55.62(13) . 3_656 ?
C93 Li4 Bi2 80.81(11) 3_656 3_656 ?
C93 Li4 Li4 51.20(12) 3_656 3_656 ?
Li3 Li4 Bi2 68.86(12) 3_656 3_656 ?
Li3 Li4 C93 68.01(15) 3_656 3_656 ?
Li3 Li4 Li4 110.7(2) 3_656 3_656 ?
N3 C106 C105 178.9(3) . . ?
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 2.2645(17) . ?
Bi1 O2 2.3371(17) . ?
Bi1 O4 2.2387(17) . ?
Bi1 O5 2.4325(17) . ?
Bi1 O6 2.3502(17) . ?
Bi1 C21 2.704(2) . ?
Bi1 Li1 3.451(4) 3_566 ?
Bi1 Li2 3.551(4) 3_566 ?
O1 C1 1.282(3) . ?
O2 C11 1.274(3) . ?
O3 C11 1.253(3) . ?
O3 Li1 1.968(5) 3_566 ?
O3 Li2 2.045(5) 3_566 ?
O4 C21 1.278(3) . ?
O5 C21 1.253(3) . ?
O6 C31 1.270(3) . ?
O7 C31 1.250(3) . ?
O7 Li1 1.874(5) . ?
O8 C1 1.237(3) 3_566 ?
O8 Li2 1.889(5) . ?
O9 C41 1.265(3) . ?
O9 Li1 1.949(5) . ?
O9 Li2 1.911(5) . ?
O10 C41 1.252(3) . ?
O10 Li1 1.917(5) 3_566 ?
N2 C51 1.135(3) . ?
N2 Li2 2.029(5) . ?
C1 O8 1.237(3) 3_566 ?
C1 C2 1.536(3) . ?
C2 C3 1.534(4) . ?
C2 C4 1.533(3) . ?
C2 C5 1.527(3) . ?
C5 C6 1.388(4) . ?
C5 C10 1.389(4) . ?
C6 C7 1.391(4) . ?
C7 C8 1.386(5) . ?
C8 C9 1.370(5) . ?
C9 C10 1.381(4) . ?
C11 C12 1.531(3) . ?
C12 C13 1.533(4) . ?
C12 C14 1.535(4) . ?
C12 C15 1.528(4) . ?
C15 C16 1.390(3) . ?
C15 C20 1.387(4) . ?
C16 C17 1.384(4) . ?
C17 C18 1.383(5) . ?
C18 C19 1.380(4) . ?
C19 C20 1.389(4) . ?
C21 C22 1.530(3) . ?
C22 C23 1.530(4) . ?
C22 C24 1.536(4) . ?
C22 C25 1.524(4) . ?
C25 C26 1.382(4) . ?
C25 C30 1.395(4) . ?
C26 C27 1.387(5) . ?
C27 C28 1.369(5) . ?
C28 C29 1.389(5) . ?
C29 C30 1.383(5) . ?
C31 C32 1.544(3) . ?
C32 C33 1.527(4) . ?
C32 C34 1.537(4) . ?
C32 C35 1.536(4) . ?
C35 C36 1.392(4) . ?
C35 C40 1.391(4) . ?
C36 C37 1.393(4) . ?
C37 C38 1.372(5) . ?
C38 C39 1.382(4) . ?
C39 C40 1.386(4) . ?
C41 C42 1.538(3) . ?
C42 C43 1.527(4) . ?
C42 C44 1.548(4) . ?
C42 C45 1.527(3) . ?
C45 C46 1.397(4) . ?
C45 C50 1.388(4) . ?
C46 C47 1.385(4) . ?
C47 C48 1.374(5) . ?
C48 C49 1.371(5) . ?
C49 C50 1.397(4) . ?
C51 C52 1.462(3) . ?
Li1 Bi1 3.451(4) 3_566 ?
Li1 O3 1.968(5) 3_566 ?
Li1 O10 1.917(5) 3_566 ?
Li1 Li2 2.758(6) . ?
Li2 Bi1 3.551(4) 3_566 ?
Li2 O3 2.045(5) 3_566 ?
Bi2 O11 2.3614(16) . ?
Bi2 O13 2.4239(18) . ?
Bi2 O14 2.2582(16) . ?
Bi2 O15 2.3068(17) . ?
Bi2 O16 2.3487(17) . ?
Bi2 C63 2.712(2) . ?
Bi2 Li3 3.523(4) . ?
Bi2 Li4 3.413(4) 3_656 ?
O11 C53 1.274(3) . ?
O12 C53 1.252(3) . ?
O12 Li4 1.885(4) . ?
O13 C63 1.256(3) . ?
O14 C63 1.276(3) . ?
O15 C83 1.269(3) . ?
O16 C73 1.271(3) . ?
O17 C83 1.246(3) . ?
O17 Li3 1.866(5) . ?
O18 C73 1.259(3) . ?
O18 Li3 2.057(5) . ?
O18 Li4 1.989(5) 3_656 ?
O19 C93 1.268(3) . ?
O19 Li3 1.899(5) . ?
O19 Li4 1.939(5) 3_656 ?
O20 C93 1.250(3) . ?
O20 Li4 1.903(4) . ?
N1 C103 1.137(3) . ?
N1 Li3 1.984(5) . ?
C53 C54 1.537(3) . ?
C54 C55 1.538(3) . ?
C54 C56 1.540(4) . ?
C54 C57 1.523(3) . ?
C57 C58 1.400(3) . ?
C57 C62 1.391(4) . ?
C58 C59 1.381(4) . ?
C59 C60 1.380(4) . ?
C60 C61 1.386(5) . ?
C61 C62 1.381(4) . ?
C63 C64 1.532(3) . ?
C64 C65 1.544(4) . ?
C64 C66 1.525(4) . ?
C64 C67 1.536(3) . ?
C67 C68 1.402(4) . ?
C67 C72 1.380(4) . ?
C68 C69 1.380(4) . ?
C69 C70 1.376(4) . ?
C70 C71 1.380(4) . ?
C71 C72 1.397(4) . ?
C73 C74 1.544(3) . ?
C74 C75 1.537(4) . ?
C74 C76 1.539(4) . ?
C74 C77 1.537(4) . ?
C77 C78 1.387(4) . ?
C77 C82 1.386(4) . ?
C78 C79 1.384(4) . ?
C79 C80 1.375(4) . ?
C80 C81 1.372(5) . ?
C81 C82 1.386(4) . ?
C83 C84 1.538(3) . ?
C84 C85 1.536(4) . ?
C84 C86 1.548(4) . ?
C84 C87 1.531(4) . ?
C87 C88 1.394(4) . ?
C87 C92 1.386(4) . ?
C88 C89 1.388(4) . ?
C89 C90 1.378(5) . ?
C90 C91 1.369(5) . ?
C91 C92 1.398(4) . ?
C93 C94 1.533(3) . ?
C93 Li4 2.753(5) 3_656 ?
C94 C95 1.539(4) . ?
C94 C96 1.536(4) . ?
C94 C97 1.531(4) . ?
C97 C98 1.399(4) . ?
C97 C102 1.383(4) . ?
C98 C99 1.389(4) . ?
C99 C100 1.384(4) . ?
C100 C101 1.383(4) . ?
C101 C102 1.393(4) . ?
C103 C104 1.459(4) . ?
Li3 Li4 2.742(6) 3_656 ?
Li4 Bi2 3.413(4) 3_656 ?
Li4 O18 1.989(5) 3_656 ?
Li4 O19 1.939(5) 3_656 ?
Li4 C93 2.753(5) 3_656 ?
Li4 Li3 2.742(6) 3_656 ?
Li4 Li4 3.534(8) 3_656 ?
N3 C106 1.132(4) . ?
C105 C106 1.462(4) . ?
