# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2021

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

data_p1_a
_database_code_depnum_ccdc_archive 'CCDC 2057615'
loop_
_audit_author_name
_audit_author_address
'Lukas Friedrich Berto Wilm'
;Westfalische Wilhelms Universitat Munster
Germany
;
_audit_update_record             
;
2021-01-20 deposited with the CCDC.	2021-03-22 downloaded from the CCDC.
;
_audit_creation_date             2020-03-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelxl_version_number           2013-4
loop_
_audit_author_email
emre.levent@uni-muenster.de
p.loewe@uni-muenster.de
_chemical_name_common            ?
_chemical_name_systematic        'Bismuth 2-phenylisobutyrate'
_chemical_formula_moiety         'C34 H41 Bi O7, C4 H8 O'
_chemical_formula_sum            'C38 H49 Bi O8'
_chemical_formula_weight         842.75
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.5878(6)
_cell_length_b                   12.6544(6)
_cell_length_c                   13.1098(6)
_cell_angle_alpha                106.319(3)
_cell_angle_beta                 105.558(2)
_cell_angle_gamma                107.521(3)
_cell_volume                     1763.44(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8374
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.53
_cell_measurement_theta_min      2.65
_shelx_estimated_absorpt_T_max   0.662
_shelx_estimated_absorpt_T_min   0.307
_exptl_absorpt_coefficient_mu    5.050
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1065 before and 0.0570 after correction.
The Ratio of minimum to maximum transmission is 0.6618.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             848
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.306
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.089
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27767
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.360
_diffrn_reflns_theta_min         1.754
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7598
_reflns_number_total             8719
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.913
_refine_diff_density_min         -1.578
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         8719
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0412
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0427P)²+3.0049P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.0986
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C36(H36A,H36B), C35(H35A,H35B), C34(H34A,H34B), C31(H31A,H31B), C38(H38A,
 H38B), C32(H32A,H32B), C37(H37A,H37B), C33(H33A,H33B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C12(H12), C30(H30), C28(H28), C26(H26), C10(H10), C21(H21), C27(H27),
 C9(H9), C11(H11), C20(H20), C29(H29), C19(H19), C17(H17), C18(H18)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C5(H5A,H5B,H5C), C23(H23A,H23B,H23C), C14(H14A,H14B,H14C),
 C24(H24A,H24B,H24C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.64146(2) 0.49710(2) 0.44241(2) 0.02087(7) Uani 1 1 d . . . . .
O2 O 0.6141(3) 0.5701(3) 0.6328(3) 0.0202(7) Uani 1 1 d . . . . .
O1 O 0.7374(3) 0.4837(3) 0.6066(3) 0.0218(7) Uani 1 1 d . . . . .
O5 O 0.7751(3) 0.6872(3) 0.5264(3) 0.0260(8) Uani 1 1 d . . . . .
O3 O 0.8048(3) 0.4787(4) 0.4147(3) 0.0297(8) Uani 1 1 d . . . . .
O6 O 0.5965(3) 0.6803(3) 0.4398(3) 0.0303(8) Uani 1 1 d . . . . .
O4 O 0.7013(4) 0.5208(4) 0.2801(3) 0.0379(10) Uani 1 1 d . . . . .
O7 O 0.5717(4) 0.2607(4) 0.3641(4) 0.0490(12) Uani 1 1 d . . . . .
C1 C 0.6879(4) 0.5278(4) 0.6697(4) 0.0177(9) Uani 1 1 d . . . . .
C4 C 0.7236(4) 0.5333(4) 0.7925(4) 0.0218(10) Uani 1 1 d . . . . .
C3 C 0.7058(4) 0.7400(5) 0.4971(4) 0.0255(11) Uani 1 1 d . . . . .
C7 C 0.7357(4) 0.4171(4) 0.7937(4) 0.0195(9) Uani 1 1 d . . . . .
C2 C 0.7918(5) 0.5044(5) 0.3259(4) 0.0270(11) Uani 1 1 d . . . . .
C22 C 0.7656(4) 0.8740(5) 0.5315(5) 0.0309(12) Uani 1 1 d . . . . .
C8 C 0.6448(4) 0.3077(4) 0.7159(4) 0.0254(11) Uani 1 1 d . . . . .
H8 H 0.5761 0.3055 0.6614 0.030 Uiso 1 1 calc R U . . .
C16 C 0.8878(4) 0.3867(5) 0.2365(5) 0.0279(11) Uani 1 1 d . . . . .
C12 C 0.8346(5) 0.4179(5) 0.8729(4) 0.0262(11) Uani 1 1 d . . . . .
H12 H 0.8978 0.4925 0.9280 0.031 Uiso 1 1 calc R U . . .
C30 C 0.7818(5) 0.8968(5) 0.7317(5) 0.0351(13) Uani 1 1 d . . . . .
H30 H 0.7071 0.8284 0.6989 0.042 Uiso 1 1 calc R U . . .
C25 C 0.8331(5) 0.9354(5) 0.6602(5) 0.0297(12) Uani 1 1 d . . . . .
C6 C 0.8430(5) 0.6459(5) 0.8635(5) 0.0309(12) Uani 1 1 d . . . . .
H6A H 0.9069 0.6325 0.8398 0.046 Uiso 1 1 calc R U . . .
H6B H 0.8648 0.6613 0.9455 0.046 Uiso 1 1 calc R U . . .
H6C H 0.8332 0.7155 0.8504 0.046 Uiso 1 1 calc R U . . .
O8 O 0.7031(5) 0.7626(6) 0.1365(5) 0.0749(17) Uani 1 1 d . . . . .
C5 C 0.6282(5) 0.5500(5) 0.8387(4) 0.0286(11) Uani 1 1 d . . . . .
H5A H 0.6200 0.6239 0.8364 0.043 Uiso 1 1 calc R U . . .
H5B H 0.6527 0.5560 0.9184 0.043 Uiso 1 1 calc R U . . .
H5C H 0.5507 0.4808 0.7911 0.043 Uiso 1 1 calc R U . . .
C28 C 0.9480(6) 1.0578(5) 0.8976(5) 0.0386(14) Uani 1 1 d . . . . .
H28 H 0.9870 1.1000 0.9788 0.046 Uiso 1 1 calc R U . . .
C26 C 0.9427(5) 1.0348(5) 0.7106(5) 0.0358(13) Uani 1 1 d . . . . .
H26 H 0.9795 1.0612 0.6627 0.043 Uiso 1 1 calc R U . . .
C10 C 0.7510(5) 0.2016(5) 0.7943(5) 0.0370(14) Uani 1 1 d . . . . .
H10 H 0.7564 0.1283 0.7943 0.044 Uiso 1 1 calc R U . . .
C13 C 0.8899(5) 0.5125(5) 0.2773(5) 0.0290(11) Uani 1 1 d . . . . .
C23 C 0.6684(5) 0.9218(6) 0.4964(5) 0.0396(15) Uani 1 1 d . . . . .
H23A H 0.6104 0.9010 0.5322 0.059 Uiso 1 1 calc R U . . .
H23B H 0.6262 0.8853 0.4124 0.059 Uiso 1 1 calc R U . . .
H23C H 0.7068 1.0097 0.5222 0.059 Uiso 1 1 calc R U . . .
C21 C 0.9641(5) 0.3512(6) 0.3063(5) 0.0322(12) Uani 1 1 d . . . . .
H21 H 1.0209 0.4079 0.3808 0.039 Uiso 1 1 calc R U . . .
C27 C 0.9991(5) 1.0958(5) 0.8276(5) 0.0376(13) Uani 1 1 d . . . . .
H27 H 1.0737 1.1643 0.8600 0.045 Uiso 1 1 calc R U . . .
C36 C 0.4901(6) 0.6811(6) 0.0527(6) 0.0448(16) Uani 1 1 d . . . . .
H36A H 0.4689 0.6303 -0.0286 0.054 Uiso 1 1 calc R U . . .
H36B H 0.4192 0.6554 0.0734 0.054 Uiso 1 1 calc R U . . .
C9 C 0.6519(5) 0.2006(5) 0.7160(5) 0.0342(13) Uani 1 1 d . . . . .
H9 H 0.5882 0.1259 0.6618 0.041 Uiso 1 1 calc R U . . .
C14 C 1.0116(5) 0.6058(6) 0.3744(5) 0.0396(14) Uani 1 1 d . . . . .
H14A H 1.0277 0.5806 0.4391 0.059 Uiso 1 1 calc R U . . .
H14B H 1.0081 0.6848 0.4003 0.059 Uiso 1 1 calc R U . . .
H14C H 1.0763 0.6111 0.3454 0.059 Uiso 1 1 calc R U . . .
C11 C 0.8418(5) 0.3109(5) 0.8722(5) 0.0354(13) Uani 1 1 d . . . . .
H11 H 0.9106 0.3128 0.9264 0.043 Uiso 1 1 calc R U . . .
C24 C 0.8471(5) 0.8912(6) 0.4622(5) 0.0439(16) Uani 1 1 d . . . . .
H24A H 0.8830 0.9765 0.4753 0.066 Uiso 1 1 calc R U . . .
H24B H 0.7985 0.8432 0.3799 0.066 Uiso 1 1 calc R U . . .
H24C H 0.9113 0.8646 0.4875 0.066 Uiso 1 1 calc R U . . .
C20 C 0.9575(5) 0.2364(6) 0.2684(6) 0.0406(15) Uani 1 1 d . . . . .
H20 H 1.0088 0.2139 0.3175 0.049 Uiso 1 1 calc R U . . .
C29 C 0.8379(6) 0.9566(5) 0.8495(5) 0.0378(14) Uani 1 1 d . . . . .
H29 H 0.8024 0.9295 0.8979 0.045 Uiso 1 1 calc R U . . .
C19 C 0.8774(6) 0.1524(6) 0.1598(6) 0.0450(15) Uani 1 1 d . . . . .
H19 H 0.8753 0.0735 0.1332 0.054 Uiso 1 1 calc R U . . .
C15 C 0.8656(6) 0.5555(6) 0.1794(5) 0.0363(13) Uani 1 1 d . . . . .
H15A H 0.9246 0.5526 0.1440 0.054 Uiso 1 1 calc R U . . .
H15B H 0.8725 0.6385 0.2097 0.054 Uiso 1 1 calc R U . . .
H15C H 0.7839 0.5031 0.1214 0.054 Uiso 1 1 calc R U . . .
C17 C 0.8059(6) 0.2995(6) 0.1282(5) 0.0473(17) Uani 1 1 d . . . . .
H17 H 0.7524 0.3201 0.0791 0.057 Uiso 1 1 calc R U . . .
C35 C 0.5983(6) 0.6778(8) 0.1321(6) 0.056(2) Uani 1 1 d . . . . .
H35A H 0.5967 0.6969 0.2102 0.068 Uiso 1 1 calc R U . . .
H35B H 0.5974 0.5962 0.1041 0.068 Uiso 1 1 calc R U . . .
C18 C 0.8007(7) 0.1843(7) 0.0909(6) 0.059(2) Uani 1 1 d . . . . .
H18 H 0.7438 0.1265 0.0169 0.071 Uiso 1 1 calc R U . . .
C34 C 0.6457(8) 0.2054(7) 0.4124(7) 0.063(2) Uani 1 1 d . . . . .
H34A H 0.6072 0.1603 0.4527 0.076 Uiso 1 1 calc R U . . .
H34B H 0.7261 0.2678 0.4684 0.076 Uiso 1 1 calc R U . . .
C31 C 0.5282(7) 0.2075(8) 0.2403(7) 0.061(2) Uani 1 1 d . . . . .
H31A H 0.5729 0.2634 0.2117 0.073 Uiso 1 1 calc R U . . .
H31B H 0.4412 0.1893 0.2057 0.073 Uiso 1 1 calc R U . . .
C38 C 0.6650(9) 0.8413(7) 0.0930(10) 0.087(3) Uani 1 1 d . . . . .
H38A H 0.6757 0.8333 0.0195 0.104 Uiso 1 1 calc R U . . .
H38B H 0.7142 0.9259 0.1486 0.104 Uiso 1 1 calc R U . . .
C32 C 0.5477(9) 0.0967(8) 0.2098(7) 0.070(2) Uani 1 1 d . . . . .
H32A H 0.5664 0.0808 0.1397 0.084 Uiso 1 1 calc R U . . .
H32B H 0.4762 0.0267 0.1971 0.084 Uiso 1 1 calc R U . . .
C37 C 0.5347(9) 0.8098(8) 0.0739(9) 0.074(3) Uani 1 1 d . . . . .
H37A H 0.5255 0.8570 0.1428 0.089 Uiso 1 1 calc R U . . .
H37B H 0.4921 0.8233 0.0067 0.089 Uiso 1 1 calc R U . . .
C33 C 0.6577(9) 0.1239(8) 0.3170(8) 0.071(2) Uani 1 1 d . . . . .
H33A H 0.6550 0.0491 0.3281 0.085 Uiso 1 1 calc R U . . .
H33B H 0.7344 0.1627 0.3093 0.085 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 O2 2.561(3) . ?
Bi1 O1 2.248(3) . ?
Bi1 O5 2.216(4) . ?
Bi1 O3 2.249(3) . ?
Bi1 O6 2.553(4) . ?
Bi1 O4 2.504(4) . ?
Bi1 O7 2.643(5) . ?
Bi1 C1 2.765(4) . ?
Bi1 C3 2.752(6) . ?
Bi1 C2 2.729(5) . ?
O2 C1 1.259(5) . ?
O1 C1 1.269(6) . ?
O5 C3 1.292(6) . ?
O3 C2 1.277(6) . ?
O6 C3 1.237(6) . ?
O4 C2 1.243(6) . ?
O7 C34 1.443(8) . ?
O7 C31 1.441(9) . ?
C1 C4 1.526(6) . ?
C4 C7 1.527(7) . ?
C4 C6 1.539(7) . ?
C4 C5 1.525(7) . ?
C3 C22 1.505(8) . ?
C7 C8 1.376(7) . ?
C7 C12 1.386(7) . ?
C2 C13 1.524(7) . ?
C22 C25 1.506(8) . ?
C22 C23 1.540(8) . ?
C22 C24 1.549(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.385(7) . ?
C16 C13 1.520(8) . ?
C16 C21 1.408(7) . ?
C16 C17 1.395(8) . ?
C12 H12 0.9500 . ?
C12 C11 1.383(8) . ?
C30 H30 0.9500 . ?
C30 C25 1.388(8) . ?
C30 C29 1.375(8) . ?
C25 C26 1.386(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
O8 C35 1.403(9) . ?
O8 C38 1.417(12) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C28 H28 0.9500 . ?
C28 C27 1.365(9) . ?
C28 C29 1.403(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.369(9) . ?
C10 H10 0.9500 . ?
C10 C9 1.380(7) . ?
C10 C11 1.374(8) . ?
C13 C14 1.543(8) . ?
C13 C15 1.523(7) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C21 H21 0.9500 . ?
C21 C20 1.365(9) . ?
C27 H27 0.9500 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C35 1.496(9) . ?
C36 C37 1.468(11) . ?
C9 H9 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C11 H11 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C19 1.381(9) . ?
C29 H29 0.9500 . ?
C19 H19 0.9500 . ?
C19 C18 1.373(9) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 H17 0.9500 . ?
C17 C18 1.376(10) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C18 H18 0.9500 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C33 1.456(11) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.460(11) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C37 1.497(12) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.552(12) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Bi1 O7 109.26(13) . . ?
O2 Bi1 C1 27.00(12) . . ?
O2 Bi1 C3 76.66(13) . . ?
O2 Bi1 C2 148.71(13) . . ?
O1 Bi1 O2 53.83(11) . . ?
O1 Bi1 O3 78.79(12) . . ?
O1 Bi1 O6 122.53(12) . . ?
O1 Bi1 O4 132.75(12) . . ?
O1 Bi1 O7 81.49(13) . . ?
O1 Bi1 C1 26.86(12) . . ?
O1 Bi1 C3 104.99(13) . . ?
O1 Bi1 C2 105.92(13) . . ?
O5 Bi1 O2 78.05(12) . . ?
O5 Bi1 O1 84.54(12) . . ?
O5 Bi1 O3 78.40(14) . . ?
O5 Bi1 O6 54.17(12) . . ?
O5 Bi1 O4 79.27(14) . . ?
O5 Bi1 O7 155.08(14) . . ?
O5 Bi1 C1 81.29(13) . . ?
O5 Bi1 C3 27.55(13) . . ?
O5 Bi1 C2 76.22(15) . . ?
O3 Bi1 O2 128.43(11) . . ?
O3 Bi1 O6 121.12(13) . . ?
O3 Bi1 O4 54.63(12) . . ?
O3 Bi1 O7 78.71(15) . . ?
O3 Bi1 C1 104.18(13) . . ?
O3 Bi1 C3 100.36(15) . . ?
O3 Bi1 C2 27.63(13) . . ?
O6 Bi1 O2 77.57(11) . . ?
O6 Bi1 O7 149.68(13) . . ?
O6 Bi1 C1 101.03(13) . . ?
O6 Bi1 C3 26.62(13) . . ?
O6 Bi1 C2 100.99(14) . . ?
O4 Bi1 O2 155.42(13) . . ?
O4 Bi1 O6 81.55(13) . . ?
O4 Bi1 O7 95.31(15) . . ?
O4 Bi1 C1 153.76(13) . . ?
O4 Bi1 C3 78.85(15) . . ?
O4 Bi1 C2 27.05(13) . . ?
O7 Bi1 C1 94.93(14) . . ?
O7 Bi1 C3 173.22(14) . . ?
O7 Bi1 C2 87.90(16) . . ?
C3 Bi1 C1 91.81(14) . . ?
C2 Bi1 C1 129.79(14) . . ?
C2 Bi1 C3 88.35(16) . . ?
C1 O2 Bi1 85.6(3) . . ?
C1 O1 Bi1 99.9(3) . . ?
C3 O5 Bi1 100.0(3) . . ?
C2 O3 Bi1 97.6(3) . . ?
C3 O6 Bi1 85.7(3) . . ?
C2 O4 Bi1 86.6(3) . . ?
C34 O7 Bi1 121.9(4) . . ?
C31 O7 Bi1 111.6(4) . . ?
C31 O7 C34 109.5(5) . . ?
O2 C1 Bi1 67.4(2) . . ?
O2 C1 O1 120.5(4) . . ?
O2 C1 C4 120.8(4) . . ?
O1 C1 Bi1 53.2(2) . . ?
O1 C1 C4 118.6(4) . . ?
C4 C1 Bi1 171.7(3) . . ?
C1 C4 C7 109.7(4) . . ?
C1 C4 C6 105.4(4) . . ?
C7 C4 C6 113.0(4) . . ?
C5 C4 C1 109.7(4) . . ?
C5 C4 C7 109.9(4) . . ?
C5 C4 C6 108.9(4) . . ?
O5 C3 Bi1 52.5(2) . . ?
O5 C3 C22 116.9(4) . . ?
O6 C3 Bi1 67.7(3) . . ?
O6 C3 O5 120.2(5) . . ?
O6 C3 C22 122.9(5) . . ?
C22 C3 Bi1 168.8(4) . . ?
C8 C7 C4 119.5(4) . . ?
C8 C7 C12 118.5(5) . . ?
C12 C7 C4 122.0(4) . . ?
O3 C2 Bi1 54.8(2) . . ?
O3 C2 C13 117.7(4) . . ?
O4 C2 Bi1 66.3(3) . . ?
O4 C2 O3 120.9(5) . . ?
O4 C2 C13 121.4(4) . . ?
C13 C2 Bi1 171.7(3) . . ?
C3 C22 C25 109.6(4) . . ?
C3 C22 C23 109.4(4) . . ?
C3 C22 C24 105.5(5) . . ?
C25 C22 C23 108.7(5) . . ?
C25 C22 C24 114.0(4) . . ?
C23 C22 C24 109.6(5) . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 121.0(5) . . ?
C9 C8 H8 119.5 . . ?
C21 C16 C13 122.3(5) . . ?
C17 C16 C13 120.7(5) . . ?
C17 C16 C21 117.0(6) . . ?
C7 C12 H12 119.8 . . ?
C11 C12 C7 120.4(5) . . ?
C11 C12 H12 119.8 . . ?
C25 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C25 120.7(5) . . ?
C30 C25 C22 119.7(5) . . ?
C26 C25 C22 121.9(5) . . ?
C26 C25 C30 118.2(5) . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C35 O8 C38 105.4(6) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0(6) . . ?
C29 C28 H28 120.0 . . ?
C25 C26 H26 119.1 . . ?
C27 C26 C25 121.7(6) . . ?
C27 C26 H26 119.1 . . ?
C9 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
C11 C10 C9 118.6(5) . . ?
C2 C13 C14 108.1(4) . . ?
C16 C13 C2 106.0(4) . . ?
C16 C13 C14 112.1(4) . . ?
C16 C13 C15 111.8(5) . . ?
C15 C13 C2 110.4(4) . . ?
C15 C13 C14 108.4(5) . . ?
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 . . ?
C16 C21 H21 119.6 . . ?
C20 C21 C16 120.9(6) . . ?
C20 C21 H21 119.6 . . ?
C28 C27 C26 119.8(6) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
H36A C36 H36B 109.4 . . ?
C35 C36 H36A 111.6 . . ?
C35 C36 H36B 111.6 . . ?
C37 C36 H36A 111.6 . . ?
C37 C36 H36B 111.6 . . ?
C37 C36 C35 100.6(6) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.5(5) . . ?
C10 C9 H9 119.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C11 H11 119.5 . . ?
C10 C11 C12 121.0(5) . . ?
C10 C11 H11 119.5 . . ?
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 . . ?
C21 C20 H20 119.5 . . ?
C21 C20 C19 121.1(5) . . ?
C19 C20 H20 119.5 . . ?
C30 C29 C28 119.5(6) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C20 C19 H19 120.4 . . ?
C18 C19 C20 119.1(6) . . ?
C18 C19 H19 120.4 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C17 H17 119.2 . . ?
C18 C17 C16 121.5(6) . . ?
C18 C17 H17 119.2 . . ?
O8 C35 C36 109.1(6) . . ?
O8 C35 H35A 109.9 . . ?
O8 C35 H35B 109.9 . . ?
C36 C35 H35A 109.9 . . ?
C36 C35 H35B 109.9 . . ?
H35A C35 H35B 108.3 . . ?
C19 C18 C17 120.4(7) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
O7 C34 H34A 110.3 . . ?
O7 C34 H34B 110.3 . . ?
O7 C34 C33 107.0(7) . . ?
H34A C34 H34B 108.6 . . ?
C33 C34 H34A 110.3 . . ?
C33 C34 H34B 110.3 . . ?
O7 C31 H31A 110.4 . . ?
O7 C31 H31B 110.4 . . ?
O7 C31 C32 106.8(7) . . ?
H31A C31 H31B 108.6 . . ?
C32 C31 H31A 110.4 . . ?
C32 C31 H31B 110.4 . . ?
O8 C38 H38A 109.9 . . ?
O8 C38 H38B 109.9 . . ?
O8 C38 C37 109.0(6) . . ?
H38A C38 H38B 108.3 . . ?
C37 C38 H38A 109.9 . . ?
C37 C38 H38B 109.9 . . ?
C31 C32 H32A 111.2 . . ?
C31 C32 H32B 111.2 . . ?
C31 C32 C33 102.8(7) . . ?
H32A C32 H32B 109.1 . . ?
C33 C32 H32A 111.2 . . ?
C33 C32 H32B 111.2 . . ?
C36 C37 C38 102.2(7) . . ?
C36 C37 H37A 111.3 . . ?
C36 C37 H37B 111.3 . . ?
C38 C37 H37A 111.3 . . ?
C38 C37 H37B 111.3 . . ?
H37A C37 H37B 109.2 . . ?
C34 C33 C32 104.2(7) . . ?
C34 C33 H33A 110.9 . . ?
C34 C33 H33B 110.9 . . ?
C32 C33 H33A 110.9 . . ?
C32 C33 H33B 110.9 . . ?
H33A C33 H33B 108.9 . . ?

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 O2 C1 O1 3.8(4) . . . . ?
Bi1 O2 C1 C4 -178.7(4) . . . . ?
Bi1 O1 C1 O2 -4.4(5) . . . . ?
Bi1 O1 C1 C4 178.1(3) . . . . ?
Bi1 O5 C3 O6 1.6(5) . . . . ?
Bi1 O5 C3 C22 -175.8(4) . . . . ?
Bi1 O3 C2 O4 -5.0(6) . . . . ?
Bi1 O3 C2 C13 175.8(4) . . . . ?
Bi1 O6 C3 O5 -1.4(4) . . . . ?
Bi1 O6 C3 C22 175.8(5) . . . . ?
Bi1 O4 C2 O3 4.4(5) . . . . ?
Bi1 O4 C2 C13 -176.4(5) . . . . ?
Bi1 O7 C34 C33 -127.6(6) . . . . ?
Bi1 O7 C31 C32 153.1(6) . . . . ?
Bi1 C3 C22 C25 -74.9(19) . . . . ?
Bi1 C3 C22 C23 166.1(16) . . . . ?
Bi1 C3 C22 C24 48.2(19) . . . . ?
O2 C1 C4 C7 141.5(4) . . . . ?
O2 C1 C4 C6 -96.6(5) . . . . ?
O2 C1 C4 C5 20.6(6) . . . . ?
O1 C1 C4 C7 -41.0(6) . . . . ?
O1 C1 C4 C6 81.0(5) . . . . ?
O1 C1 C4 C5 -161.9(4) . . . . ?
O5 C3 C22 C25 -57.3(6) . . . . ?
O5 C3 C22 C23 -176.4(5) . . . . ?
O5 C3 C22 C24 65.8(6) . . . . ?
O3 C2 C13 C16 64.2(6) . . . . ?
O3 C2 C13 C14 -56.2(7) . . . . ?
O3 C2 C13 C15 -174.6(5) . . . . ?
O6 C3 C22 C25 125.4(5) . . . . ?
O6 C3 C22 C23 6.3(7) . . . . ?
O6 C3 C22 C24 -111.5(6) . . . . ?
O4 C2 C13 C16 -115.1(6) . . . . ?
O4 C2 C13 C14 124.6(6) . . . . ?
O4 C2 C13 C15 6.2(8) . . . . ?
O7 C34 C33 C32 -22.1(9) . . . . ?
O7 C31 C32 C33 -27.7(9) . . . . ?
C1 C4 C7 C8 -49.2(6) . . . . ?
C1 C4 C7 C12 132.4(5) . . . . ?
C4 C7 C8 C9 -178.9(5) . . . . ?
C4 C7 C12 C11 179.3(5) . . . . ?
C3 C22 C25 C30 -40.8(7) . . . . ?
C3 C22 C25 C26 143.2(5) . . . . ?
C7 C8 C9 C10 -0.2(9) . . . . ?
C7 C12 C11 C10 -0.7(9) . . . . ?
C22 C25 C26 C27 174.9(5) . . . . ?
C8 C7 C12 C11 0.9(8) . . . . ?
C16 C21 C20 C19 1.1(9) . . . . ?
C16 C17 C18 C19 -0.3(12) . . . . ?
C12 C7 C8 C9 -0.4(8) . . . . ?
C30 C25 C26 C27 -1.2(9) . . . . ?
C25 C30 C29 C28 0.2(9) . . . . ?
C25 C26 C27 C28 0.9(9) . . . . ?
C6 C4 C7 C8 -166.5(5) . . . . ?
C6 C4 C7 C12 15.1(7) . . . . ?
O8 C38 C37 C36 -27.4(10) . . . . ?
C5 C4 C7 C8 71.6(6) . . . . ?
C5 C4 C7 C12 -106.8(5) . . . . ?
C13 C16 C21 C20 178.0(5) . . . . ?
C13 C16 C17 C18 -178.5(7) . . . . ?
C23 C22 C25 C30 78.7(6) . . . . ?
C23 C22 C25 C26 -97.4(6) . . . . ?
C21 C16 C13 C2 -94.3(6) . . . . ?
C21 C16 C13 C14 23.5(7) . . . . ?
C21 C16 C13 C15 145.3(5) . . . . ?
C21 C16 C17 C18 -0.7(10) . . . . ?
C21 C20 C19 C18 -2.1(10) . . . . ?
C27 C28 C29 C30 -0.5(9) . . . . ?
C9 C10 C11 C12 0.1(10) . . . . ?
C11 C10 C9 C8 0.3(10) . . . . ?
C24 C22 C25 C30 -158.7(5) . . . . ?
C24 C22 C25 C26 25.2(8) . . . . ?
C20 C19 C18 C17 1.7(12) . . . . ?
C29 C30 C25 C22 -175.6(5) . . . . ?
C29 C30 C25 C26 0.6(9) . . . . ?
C29 C28 C27 C26 0.0(9) . . . . ?
C17 C16 C13 C2 83.4(6) . . . . ?
C17 C16 C13 C14 -158.9(5) . . . . ?
C17 C16 C13 C15 -37.0(7) . . . . ?
C17 C16 C21 C20 0.3(8) . . . . ?
C35 O8 C38 C37 6.2(10) . . . . ?
C35 C36 C37 C38 35.3(9) . . . . ?
C34 O7 C31 C32 15.1(9) . . . . ?
C31 O7 C34 C33 5.3(9) . . . . ?
C31 C32 C33 C34 30.6(9) . . . . ?
C38 O8 C35 C36 17.5(9) . . . . ?
C37 C36 C35 O8 -34.2(8) . . . . ?

_olex2_date_sample_data_collection 2020-03-12
_olex2_date_sample_submission    2020-03-10
_olex2_submission_original_sample_id EL049
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p21n
_database_code_depnum_ccdc_archive 'CCDC 2057616'
loop_
_audit_author_name
_audit_author_address
'Lukas Friedrich Berto Wilm'
;Westfalische Wilhelms Universitat Munster
Germany
;
_audit_update_record             
;
2021-01-20 deposited with the CCDC.	2021-03-22 downloaded from the CCDC.
;
_audit_creation_date             2017-08-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.11.15 svn.r2834 for OlexSys, GUI svn.r4720)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C54 H96 Bi2 Li4 N2 O20'
_chemical_formula_sum            'C54 H96 Bi2 Li4 N2 O20'
_chemical_formula_weight         1539.04
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

_cell_length_a                   13.3571(3)
_cell_length_b                   14.0806(3)
_cell_length_c                   18.5930(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.0534(9)
_cell_angle_gamma                90
_cell_volume                     3483.30(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.596
_cell_measurement_theta_min      2.312
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.109
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.4248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
? was used for absorption correction.
wR2(int) was 0.1197 before and 0.0592 after correction.
The Ratio of minimum to maximum transmission is 0.5695.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.53
_exptl_crystal_size_min          0.28
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            53862
_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         29.606
_diffrn_reflns_theta_min         1.817
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8863
_reflns_number_total             9790
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.013
_refine_diff_density_min         -2.429
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         9790
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0227
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0199P)²+2.7154P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0548
_refine_ls_wR_factor_ref         0.0562
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C15(H15A,H15B,H15C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,
 H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.53252(2) 0.33885(2) 0.62417(2) 0.01042(3) Uani 1 1 d . . . . .
O1 O 0.58707(12) 0.19019(12) 0.64391(9) 0.0182(3) Uani 1 1 d . . . . .
O2 O 0.64481(14) 0.24912(13) 0.54632(9) 0.0217(4) Uani 1 1 d . . . . .
O3 O 0.47686(11) 0.37983(11) 0.48523(8) 0.0135(3) Uani 1 1 d . . . . .
O4 O 0.59178(12) 0.43562(11) 0.41799(8) 0.0159(3) Uani 1 1 d . . . . .
O5 O 0.33803(11) 0.52602(12) 0.41580(8) 0.0158(3) Uani 1 1 d . . . . .
O6 O 0.30214(12) 0.62817(13) 0.32765(8) 0.0175(3) Uani 1 1 d . . . . .
O7 O 0.48860(13) 0.68934(13) 0.25661(8) 0.0193(3) Uani 1 1 d . . . . .
O8 O 0.58079(14) 0.56199(12) 0.28224(9) 0.0213(4) Uani 1 1 d . . . . .
O9 O 0.62458(12) 0.74658(12) 0.39118(9) 0.0172(3) Uani 1 1 d . . . . .
O10 O 0.69335(12) 0.60777(11) 0.42437(8) 0.0149(3) Uani 1 1 d . . . . .
N1 N 0.79697(17) 0.45967(16) 0.31098(12) 0.0260(5) Uani 1 1 d . . . . .
C1 C 0.64275(17) 0.18320(17) 0.59109(12) 0.0153(4) Uani 1 1 d . . . . .
C2 C 0.70242(18) 0.09258(18) 0.58366(13) 0.0197(5) Uani 1 1 d . . . . .
C3 C 0.6379(3) 0.0308(2) 0.53009(18) 0.0392(7) Uani 1 1 d . . . . .
H3A H 0.6264 0.0643 0.4839 0.059 Uiso 1 1 calc GR . . . .
H3B H 0.5732 0.0178 0.5493 0.059 Uiso 1 1 calc GR . . . .
H3C H 0.6727 -0.0292 0.5228 0.059 Uiso 1 1 calc GR . . . .
C4 C 0.7207(2) 0.0413(2) 0.65562(15) 0.0345(7) Uani 1 1 d . . . . .
H4A H 0.7586 -0.0171 0.6490 0.052 Uiso 1 1 calc GR . . . .
H4B H 0.6561 0.0255 0.6738 0.052 Uiso 1 1 calc GR . . . .
H4C H 0.7592 0.0826 0.6904 0.052 Uiso 1 1 calc GR . . . .
C5 C 0.8021(2) 0.1172(2) 0.55343(16) 0.0320(6) Uani 1 1 d . . . . .
H5A H 0.7891 0.1553 0.5095 0.048 Uiso 1 1 calc GR . . . .
H5B H 0.8369 0.0586 0.5420 0.048 Uiso 1 1 calc GR . . . .
H5C H 0.8442 0.1536 0.5894 0.048 Uiso 1 1 calc GR . . . .
C6 C 0.52558(16) 0.37575(16) 0.43035(11) 0.0118(4) Uani 1 1 d . . . . .
C7 C 0.49996(19) 0.29672(17) 0.37510(12) 0.0179(4) Uani 1 1 d . . . . .
C8 C 0.5980(2) 0.2490(2) 0.35637(14) 0.0288(6) Uani 1 1 d . . . . .
H8A H 0.6328 0.2218 0.4002 0.043 Uiso 1 1 calc GR . . . .
H8B H 0.6413 0.2963 0.3360 0.043 Uiso 1 1 calc GR . . . .
H8C H 0.5823 0.1984 0.3209 0.043 Uiso 1 1 calc GR . . . .
C9 C 0.4484(2) 0.3435(2) 0.30732(14) 0.0293(6) Uani 1 1 d . . . . .
H9A H 0.4314 0.2949 0.2706 0.044 Uiso 1 1 calc GR . . . .
H9B H 0.4940 0.3901 0.2885 0.044 Uiso 1 1 calc GR . . . .
H9C H 0.3869 0.3755 0.3195 0.044 Uiso 1 1 calc GR . . . .
C10 C 0.4314(3) 0.2229(2) 0.40440(16) 0.0347(7) Uani 1 1 d . . . . .
H10A H 0.4648 0.1947 0.4484 0.052 Uiso 1 1 calc GR . . . .
H10B H 0.4167 0.1732 0.3681 0.052 Uiso 1 1 calc GR . . . .
H10C H 0.3686 0.2532 0.4156 0.052 Uiso 1 1 calc GR . . . .
C11 C 0.27478(16) 0.56803(16) 0.37308(11) 0.0126(4) Uani 1 1 d . . . . .
C12 C 0.16338(16) 0.54755(17) 0.37741(12) 0.0152(4) Uani 1 1 d . . . . .
C13 C 0.14551(19) 0.44168(18) 0.36141(14) 0.0232(5) Uani 1 1 d . . . . .
H13A H 0.1921 0.4037 0.3933 0.035 Uiso 1 1 calc GR . . . .
H13B H 0.1569 0.4286 0.3110 0.035 Uiso 1 1 calc GR . . . .
H13C H 0.0762 0.4251 0.3697 0.035 Uiso 1 1 calc GR . . . .
C14 C 0.13933(19) 0.5697(2) 0.45502(13) 0.0232(5) Uani 1 1 d . . . . .
H14A H 0.0681 0.5569 0.4599 0.035 Uiso 1 1 calc GR . . . .
H14B H 0.1537 0.6368 0.4658 0.035 Uiso 1 1 calc GR . . . .
H14C H 0.1808 0.5297 0.4889 0.035 Uiso 1 1 calc GR . . . .
C15 C 0.09834(18) 0.60857(19) 0.32379(13) 0.0218(5) Uani 1 1 d . . . . .
H15A H 0.0273 0.5936 0.3273 0.033 Uiso 1 1 calc GR . . . .
H15B H 0.1158 0.5954 0.2747 0.033 Uiso 1 1 calc GR . . . .
H15C H 0.1102 0.6759 0.3350 0.033 Uiso 1 1 calc GR . . . .
C16 C 0.54770(17) 0.62422(17) 0.23874(11) 0.0149(4) Uani 1 1 d . . . . .
C17 C 0.57450(18) 0.62206(18) 0.16028(11) 0.0178(4) Uani 1 1 d . . . . .
C18 C 0.6778(2) 0.5743(2) 0.15661(15) 0.0348(7) Uani 1 1 d . . . . .
H18A H 0.7293 0.6109 0.1854 0.052 Uiso 1 1 calc GR . . . .
H18B H 0.6943 0.5720 0.1063 0.052 Uiso 1 1 calc GR . . . .
H18C H 0.6756 0.5096 0.1758 0.052 Uiso 1 1 calc GR . . . .
C19 C 0.5776(4) 0.7217(2) 0.12950(18) 0.0534(11) Uani 1 1 d . . . . .
H19A H 0.5123 0.7524 0.1324 0.080 Uiso 1 1 calc GR . . . .
H19B H 0.5928 0.7185 0.0789 0.080 Uiso 1 1 calc GR . . . .
H19C H 0.6298 0.7586 0.1573 0.080 Uiso 1 1 calc GR . . . .
C20 C 0.4960(3) 0.5617(3) 0.11900(17) 0.0507(10) Uani 1 1 d . . . . .
H20A H 0.4975 0.4975 0.1395 0.076 Uiso 1 1 calc GR . . . .
H20B H 0.5100 0.5585 0.0682 0.076 Uiso 1 1 calc GR . . . .
H20C H 0.4294 0.5897 0.1225 0.076 Uiso 1 1 calc GR . . . .
C21 C 0.69978(16) 0.69506(16) 0.40979(11) 0.0126(4) Uani 1 1 d . . . . .
C22 C 0.80341(16) 0.74211(17) 0.41141(12) 0.0147(4) Uani 1 1 d . . . . .
C23 C 0.88466(18) 0.6795(2) 0.44921(15) 0.0246(5) Uani 1 1 d . . . . .
H23A H 0.9504 0.7097 0.4467 0.037 Uiso 1 1 calc GR . . . .
H23B H 0.8843 0.6175 0.4254 0.037 Uiso 1 1 calc GR . . . .
H23C H 0.8716 0.6712 0.4999 0.037 Uiso 1 1 calc GR . . . .
C24 C 0.8011(2) 0.83787(18) 0.44928(17) 0.0280(6) Uani 1 1 d . . . . .
H24A H 0.7867 0.8283 0.4996 0.042 Uiso 1 1 calc GR . . . .
H24B H 0.7486 0.8777 0.4246 0.042 Uiso 1 1 calc GR . . . .
H24C H 0.8665 0.8692 0.4481 0.042 Uiso 1 1 calc GR . . . .
C25 C 0.82506(19) 0.7557(2) 0.33212(13) 0.0247(5) Uani 1 1 d . . . . .
H25A H 0.8916 0.7845 0.3302 0.037 Uiso 1 1 calc GR . . . .
H25B H 0.7739 0.7974 0.3078 0.037 Uiso 1 1 calc GR . . . .
H25C H 0.8235 0.6939 0.3078 0.037 Uiso 1 1 calc GR . . . .
C26 C 0.85550(18) 0.44331(18) 0.27160(13) 0.0201(5) Uani 1 1 d . . . . .
C27 C 0.92877(19) 0.4215(2) 0.22071(14) 0.0264(6) Uani 1 1 d . . . . .
H27A H 0.8962 0.3856 0.1800 0.040 Uiso 1 1 calc GR . . . .
H27B H 0.9833 0.3834 0.2448 0.040 Uiso 1 1 calc GR . . . .
H27C H 0.9563 0.4807 0.2030 0.040 Uiso 1 1 calc GR . . . .
Li1 Li 0.3771(3) 0.4699(3) 0.5055(2) 0.0155(7) Uani 1 1 d . . . . .
Li2 Li 0.6687(3) 0.5027(3) 0.3543(2) 0.0180(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 O1 2.2362(17) . ?
Bi1 O2 2.5146(17) . ?
Bi1 O3 2.6871(14) . ?
Bi1 O5 2.7183(16) 3_666 ?
Bi1 O6 2.3552(16) 3_666 ?
Bi1 O7 2.2938(16) 3_666 ?
Bi1 O9 2.4137(16) 3_666 ?
Bi1 C1 2.740(2) . ?
Bi1 Li1 3.432(4) . ?
Bi1 Li2 3.543(4) 3_666 ?
O1 C1 1.287(3) . ?
O2 C1 1.249(3) . ?
O3 C6 1.259(2) . ?
O3 Li1 1.901(4) . ?
O4 C6 1.258(3) . ?
O4 Li1 1.966(4) 3_666 ?
O4 Li2 1.888(4) . ?
O5 Bi1 2.7182(16) 3_666 ?
O5 C11 1.256(3) . ?
O5 Li1 1.877(4) . ?
O6 Bi1 2.3552(16) 3_666 ?
O6 C11 1.272(3) . ?
O7 Bi1 2.2938(16) 3_666 ?
O7 C16 1.273(3) . ?
O8 C16 1.247(3) . ?
O8 Li2 1.896(4) . ?
O9 Bi1 2.4137(16) 3_666 ?
O9 C21 1.262(3) . ?
O10 C21 1.263(3) . ?
O10 Li1 1.999(4) 3_666 ?
O10 Li2 1.980(4) . ?
N1 C26 1.141(3) . ?
N1 Li2 2.048(4) . ?
C1 C2 1.517(3) . ?
C2 C3 1.530(4) . ?
C2 C4 1.521(3) . ?
C2 C5 1.530(4) . ?
C6 C7 1.533(3) . ?
C6 Li1 2.751(5) 3_666 ?
C7 C8 1.539(4) . ?
C7 C9 1.531(4) . ?
C7 C10 1.517(4) . ?
C11 C12 1.525(3) . ?
C12 C13 1.535(3) . ?
C12 C14 1.538(3) . ?
C12 C15 1.528(3) . ?
C16 C17 1.533(3) . ?
C17 C18 1.542(4) . ?
C17 C19 1.518(4) . ?
C17 C20 1.507(4) . ?
C21 C22 1.532(3) . ?
C22 C23 1.521(3) . ?
C22 C24 1.523(3) . ?
C22 C25 1.539(3) . ?
C26 C27 1.453(3) . ?
Li1 O4 1.966(4) 3_666 ?
Li1 O10 1.999(4) 3_666 ?
Li1 C6 2.751(5) 3_666 ?
Li1 Li1 3.415(8) 3_666 ?
Li1 Li2 2.757(5) 3_666 ?
Li2 Bi1 3.543(4) 3_666 ?
Li2 Li1 2.757(5) 3_666 ?

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 54.68(6) . . ?
O1 Bi1 O3 114.67(6) . . ?
O1 Bi1 O5 119.62(5) . 3_666 ?
O1 Bi1 O6 80.85(6) . 3_666 ?
O1 Bi1 O7 75.25(6) . 3_666 ?
O1 Bi1 O9 79.64(6) . 3_666 ?
O1 Bi1 C1 27.67(6) . . ?
O1 Bi1 Li1 141.14(8) . . ?
O1 Bi1 Li2 144.14(8) . 3_666 ?
O2 Bi1 O3 71.52(5) . . ?
O2 Bi1 O5 76.61(5) . 3_666 ?
O2 Bi1 C1 27.06(6) . . ?
O2 Bi1 Li1 104.94(7) . . ?
O2 Bi1 Li2 151.44(7) . 3_666 ?
O3 Bi1 O5 73.48(5) . 3_666 ?
O3 Bi1 C1 93.70(6) . . ?
O3 Bi1 Li1 33.48(7) . . ?
O3 Bi1 Li2 79.92(7) . 3_666 ?
O5 Bi1 C1 97.54(6) 3_666 . ?
O5 Bi1 Li1 79.12(7) 3_666 . ?
O5 Bi1 Li2 95.58(7) 3_666 3_666 ?
O6 Bi1 O2 74.40(6) 3_666 . ?
O6 Bi1 O3 119.61(5) 3_666 . ?
O6 Bi1 O5 50.82(5) 3_666 3_666 ?
O6 Bi1 O9 156.85(5) 3_666 3_666 ?
O6 Bi1 C1 74.85(7) 3_666 . ?
O6 Bi1 Li1 129.24(8) 3_666 . ?
O6 Bi1 Li2 121.89(8) 3_666 3_666 ?
O7 Bi1 O2 126.85(6) 3_666 . ?
O7 Bi1 O3 156.79(5) 3_666 . ?
O7 Bi1 O5 121.38(6) 3_666 3_666 ?
O7 Bi1 O6 81.81(6) 3_666 3_666 ?
O7 Bi1 O9 81.28(6) 3_666 3_666 ?
O7 Bi1 C1 101.11(6) 3_666 . ?
O7 Bi1 Li1 126.55(8) 3_666 . ?
O7 Bi1 Li2 80.83(8) 3_666 3_666 ?
O9 Bi1 O2 103.76(6) 3_666 . ?
O9 Bi1 O3 80.17(5) 3_666 . ?
O9 Bi1 O5 152.11(5) 3_666 3_666 ?
O9 Bi1 C1 93.07(6) 3_666 . ?
O9 Bi1 Li1 73.82(8) 3_666 . ?
O9 Bi1 Li2 70.54(8) 3_666 3_666 ?
C1 Bi1 Li1 126.32(8) . . ?
C1 Bi1 Li2 163.14(8) . 3_666 ?
Li1 Bi1 Li2 46.53(9) . 3_666 ?
C1 O1 Bi1 98.52(14) . . ?
C1 O2 Bi1 86.59(13) . . ?
C6 O3 Bi1 130.57(13) . . ?
C6 O3 Li1 127.77(18) . . ?
Li1 O3 Bi1 95.29(12) . . ?
C6 O4 Li1 115.40(18) . 3_666 ?
C6 O4 Li2 151.69(19) . . ?
Li2 O4 Li1 91.32(18) . 3_666 ?
C11 O5 Bi1 84.61(13) . 3_666 ?
C11 O5 Li1 151.53(19) . . ?
Li1 O5 Bi1 113.83(14) . 3_666 ?
C11 O6 Bi1 101.15(13) . 3_666 ?
C16 O7 Bi1 105.03(14) . 3_666 ?
C16 O8 Li2 158.5(2) . . ?
C21 O9 Bi1 114.10(14) . 3_666 ?
C21 O10 Li1 135.80(18) . 3_666 ?
C21 O10 Li2 126.62(18) . . ?
Li2 O10 Li1 87.71(17) . 3_666 ?
C26 N1 Li2 163.1(2) . . ?
O1 C1 Bi1 53.81(11) . . ?
O1 C1 C2 118.5(2) . . ?
O2 C1 Bi1 66.35(12) . . ?
O2 C1 O1 120.0(2) . . ?
O2 C1 C2 121.5(2) . . ?
C2 C1 Bi1 171.91(16) . . ?
C1 C2 C3 105.5(2) . . ?
C1 C2 C4 111.3(2) . . ?
C1 C2 C5 108.9(2) . . ?
C3 C2 C5 110.4(2) . . ?
C4 C2 C3 109.9(2) . . ?
C4 C2 C5 110.7(2) . . ?
O3 C6 C7 118.4(2) . . ?
O3 C6 Li1 82.57(15) . 3_666 ?
O4 C6 O3 122.6(2) . . ?
O4 C6 C7 118.90(18) . . ?
O4 C6 Li1 40.21(13) . 3_666 ?
C7 C6 Li1 159.00(17) . 3_666 ?
C6 C7 C8 109.0(2) . . ?
C9 C7 C6 107.3(2) . . ?
C9 C7 C8 109.4(2) . . ?
C10 C7 C6 111.26(19) . . ?
C10 C7 C8 109.5(2) . . ?
C10 C7 C9 110.4(2) . . ?
O5 C11 O6 121.1(2) . . ?
O5 C11 C12 118.88(19) . . ?
O6 C11 C12 119.98(19) . . ?
C11 C12 C13 108.02(19) . . ?
C11 C12 C14 107.26(18) . . ?
C11 C12 C15 111.14(19) . . ?
C13 C12 C14 109.7(2) . . ?
C15 C12 C13 110.48(19) . . ?
C15 C12 C14 110.1(2) . . ?
O7 C16 C17 117.7(2) . . ?
O8 C16 O7 122.0(2) . . ?
O8 C16 C17 120.3(2) . . ?
C16 C17 C18 109.61(19) . . ?
C19 C17 C16 110.9(2) . . ?
C19 C17 C18 109.4(3) . . ?
C20 C17 C16 106.6(2) . . ?
C20 C17 C18 108.5(3) . . ?
C20 C17 C19 111.8(3) . . ?
O9 C21 O10 123.4(2) . . ?
O9 C21 C22 116.9(2) . . ?
O10 C21 C22 119.66(19) . . ?
C21 C22 C25 106.30(18) . . ?
C23 C22 C21 111.42(19) . . ?
C23 C22 C24 110.0(2) . . ?
C23 C22 C25 109.2(2) . . ?
C24 C22 C21 109.68(19) . . ?
C24 C22 C25 110.2(2) . . ?
N1 C26 C27 179.0(3) . . ?
O3 Li1 Bi1 51.23(10) . . ?
O3 Li1 O4 119.2(2) . 3_666 ?
O3 Li1 O10 98.22(18) . 3_666 ?
O3 Li1 C6 107.45(17) . 3_666 ?
O3 Li1 Li1 57.26(13) . 3_666 ?
O3 Li1 Li2 119.90(19) . 3_666 ?
O4 Li1 Bi1 79.69(12) 3_666 . ?
O4 Li1 O10 88.84(16) 3_666 3_666 ?
O4 Li1 C6 24.39(8) 3_666 3_666 ?
O4 Li1 Li1 74.44(16) 3_666 3_666 ?
O4 Li1 Li2 43.21(12) 3_666 3_666 ?
O5 Li1 Bi1 154.49(18) . . ?
O5 Li1 O3 104.45(19) . . ?
O5 Li1 O4 112.5(2) . 3_666 ?
O5 Li1 O10 134.4(2) . 3_666 ?
O5 Li1 C6 97.82(17) . 3_666 ?
O5 Li1 Li1 92.04(18) . 3_666 ?
O5 Li1 Li2 135.5(2) . 3_666 ?
O10 Li1 Bi1 65.12(11) 3_666 . ?
O10 Li1 C6 112.39(17) 3_666 3_666 ?
O10 Li1 Li1 133.2(2) 3_666 3_666 ?
O10 Li1 Li2 45.85(12) 3_666 3_666 ?
C6 Li1 Bi1 84.83(10) 3_666 . ?
C6 Li1 Li1 53.79(12) 3_666 3_666 ?
C6 Li1 Li2 67.35(13) 3_666 3_666 ?
Li1 Li1 Bi1 68.99(12) 3_666 . ?
Li2 Li1 Bi1 68.86(11) 3_666 . ?
Li2 Li1 Li1 108.43(19) 3_666 3_666 ?
O4 Li2 Bi1 77.52(13) . 3_666 ?
O4 Li2 O8 109.0(2) . . ?
O4 Li2 O10 91.68(17) . . ?
O4 Li2 N1 128.2(2) . . ?
O4 Li2 Li1 45.47(13) . 3_666 ?
O8 Li2 Bi1 51.22(11) . 3_666 ?
O8 Li2 O10 101.1(2) . . ?
O8 Li2 N1 109.9(2) . . ?
O8 Li2 Li1 115.56(19) . 3_666 ?
O10 Li2 Bi1 62.54(11) . 3_666 ?
O10 Li2 N1 112.6(2) . . ?
O10 Li2 Li1 46.44(12) . 3_666 ?
N1 Li2 Bi1 154.16(19) . 3_666 ?
N1 Li2 Li1 132.6(2) . 3_666 ?
Li1 Li2 Bi1 64.61(11) 3_666 3_666 ?

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

data_p21n_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2057618'
loop_
_audit_author_name
_audit_author_address
'Lukas Friedrich Berto Wilm'
;Westfalische Wilhelms Universitat Munster
Germany
;
_audit_update_record             
;
2021-01-20 deposited with the CCDC.	2021-03-22 downloaded from the CCDC.
;
_audit_creation_date             2017-03-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.11.15 svn.r2834 for OlexSys, GUI svn.r4720)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C54 H96 Bi2 Li4 N2 O20, 2(C2 H3 N)'
_chemical_formula_sum            'C58 H102 Bi2 Li4 N4 O20'
_chemical_formula_weight         1621.15
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

_cell_length_a                   16.1427(2)
_cell_length_b                   13.2582(2)
_cell_length_c                   18.5840(2)
_cell_angle_alpha                90
_cell_angle_beta                 110.0869(6)
_cell_angle_gamma                90
_cell_volume                     3735.47(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9806
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.567
_cell_measurement_theta_min      2.334
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.769
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
? was used for absorption correction.
wR2(int) was 0.0927 before and 0.0379 after correction.
The Ratio of minimum to maximum transmission is 0.6459.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.29
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            62925
_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         29.567
_diffrn_reflns_theta_min         1.445
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9634
_reflns_number_total             10452
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.312
_refine_diff_density_min         -1.112
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         10452
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0183
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0124P)²+3.0372P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0409
_refine_ls_wR_factor_ref         0.0418
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C15(H15A,H15B,H15C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,
 H27B,H27C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.52628(2) -0.04189(2) 0.33799(2) 0.00861(2) Uani 1 1 d . . . . .
O1 O 0.48790(9) 0.12969(10) 0.29330(8) 0.0185(3) Uani 1 1 d . . . . .
O2 O 0.53616(8) 0.02161(9) 0.22766(7) 0.0128(2) Uani 1 1 d . . . . .
O3 O 0.38176(8) -0.05924(10) 0.24923(7) 0.0157(3) Uani 1 1 d . . . . .
O4 O 0.36606(9) -0.02867(10) 0.36047(7) 0.0167(3) Uani 1 1 d . . . . .
O5 O 0.54622(9) -0.18392(9) 0.27106(7) 0.0155(3) Uani 1 1 d . . . . .
O6 O 0.58866(11) -0.23440(11) 0.39062(8) 0.0274(3) Uani 1 1 d . . . . .
O7 O 0.67825(9) -0.01315(11) 0.36715(8) 0.0186(3) Uani 1 1 d . . . . .
O8 O 0.69532(8) -0.06518(10) 0.48544(8) 0.0160(3) Uani 1 1 d . . . . .
O9 O 0.55434(9) 0.07696(10) 0.46267(7) 0.0146(2) Uani 1 1 d . . . . .
O10 O 0.43519(8) 0.15525(10) 0.46688(8) 0.0170(3) Uani 1 1 d . . . . .
N1 N 0.23895(13) 0.28599(15) 0.46114(11) 0.0302(4) Uani 1 1 d . . . . .
C1 C 0.50695(11) 0.10929(13) 0.23473(10) 0.0132(3) Uani 1 1 d . . . . .
C2 C 0.49170(13) 0.18707(14) 0.17099(11) 0.0161(4) Uani 1 1 d . . . . .
C3 C 0.39156(14) 0.19304(16) 0.12948(12) 0.0237(4) Uani 1 1 d . . . . .
H3A H 0.3627 0.2114 0.1662 0.036 Uiso 1 1 calc GR . . . .
H3B H 0.3696 0.1273 0.1067 0.036 Uiso 1 1 calc GR . . . .
H3C H 0.3785 0.2442 0.0890 0.036 Uiso 1 1 calc GR . . . .
C4 C 0.52664(16) 0.28901(15) 0.20734(13) 0.0264(5) Uani 1 1 d . . . . .
H4A H 0.5908 0.2852 0.2325 0.040 Uiso 1 1 calc GR . . . .
H4B H 0.4992 0.3061 0.2453 0.040 Uiso 1 1 calc GR . . . .
H4C H 0.5123 0.3411 0.1675 0.040 Uiso 1 1 calc GR . . . .
C5 C 0.53724(15) 0.15580(16) 0.11465(12) 0.0236(4) Uani 1 1 d . . . . .
H5A H 0.5147 0.0900 0.0925 0.035 Uiso 1 1 calc GR . . . .
H5B H 0.6010 0.1512 0.1417 0.035 Uiso 1 1 calc GR . . . .
H5C H 0.5252 0.2061 0.0737 0.035 Uiso 1 1 calc GR . . . .
C6 C 0.33434(12) -0.03439(13) 0.28857(10) 0.0118(3) Uani 1 1 d . . . . .
C7 C 0.23711(12) -0.00942(14) 0.24762(11) 0.0146(3) Uani 1 1 d . . . . .
C8 C 0.18185(14) -0.08238(18) 0.27643(13) 0.0269(5) Uani 1 1 d . . . . .
H8A H 0.1889 -0.1511 0.2599 0.040 Uiso 1 1 calc GR . . . .
H8B H 0.1196 -0.0628 0.2553 0.040 Uiso 1 1 calc GR . . . .
H8C H 0.2017 -0.0799 0.3325 0.040 Uiso 1 1 calc GR . . . .
C9 C 0.22280(15) 0.09923(16) 0.26870(14) 0.0281(5) Uani 1 1 d . . . . .
H9A H 0.1612 0.1186 0.2421 0.042 Uiso 1 1 calc GR . . . .
H9B H 0.2617 0.1445 0.2533 0.042 Uiso 1 1 calc GR . . . .
H9C H 0.2363 0.1042 0.3242 0.042 Uiso 1 1 calc GR . . . .
C10 C 0.21214(13) -0.02001(16) 0.16116(12) 0.0209(4) Uani 1 1 d . . . . .
H10A H 0.2216 -0.0898 0.1485 0.031 Uiso 1 1 calc GR . . . .
H10B H 0.2489 0.0252 0.1431 0.031 Uiso 1 1 calc GR . . . .
H10C H 0.1499 -0.0022 0.1362 0.031 Uiso 1 1 calc GR . . . .
C11 C 0.57482(11) -0.25193(13) 0.32172(10) 0.0133(3) Uani 1 1 d . . . . .
C12 C 0.59490(13) -0.35645(13) 0.29717(11) 0.0169(4) Uani 1 1 d . . . . .
C13 C 0.53789(15) -0.37757(16) 0.21395(12) 0.0245(4) Uani 1 1 d . . . . .
H13A H 0.5509 -0.3276 0.1804 0.037 Uiso 1 1 calc GR . . . .
H13B H 0.4754 -0.3733 0.2086 0.037 Uiso 1 1 calc GR . . . .
H13C H 0.5508 -0.4453 0.1995 0.037 Uiso 1 1 calc GR . . . .
C14 C 0.57877(17) -0.43688(16) 0.34969(14) 0.0287(5) Uani 1 1 d . . . . .
H14A H 0.5925 -0.5036 0.3339 0.043 Uiso 1 1 calc GR . . . .
H14B H 0.5168 -0.4350 0.3462 0.043 Uiso 1 1 calc GR . . . .
H14C H 0.6167 -0.4237 0.4027 0.043 Uiso 1 1 calc GR . . . .
C15 C 0.69276(14) -0.35559(17) 0.30591(14) 0.0283(5) Uani 1 1 d . . . . .
H15A H 0.7036 -0.3019 0.2740 0.042 Uiso 1 1 calc GR . . . .
H15B H 0.7088 -0.4208 0.2897 0.042 Uiso 1 1 calc GR . . . .
H15C H 0.7285 -0.3435 0.3597 0.042 Uiso 1 1 calc GR . . . .
C16 C 0.72544(11) -0.03052(14) 0.43634(11) 0.0135(3) Uani 1 1 d . . . . .
C17 C 0.82427(12) -0.01081(15) 0.45730(11) 0.0163(4) Uani 1 1 d . . . . .
C18 C 0.85892(15) -0.0915(2) 0.41631(17) 0.0381(6) Uani 1 1 d . . . . .
H18A H 0.9224 -0.0821 0.4281 0.057 Uiso 1 1 calc GR . . . .
H18B H 0.8285 -0.0858 0.3609 0.057 Uiso 1 1 calc GR . . . .
H18C H 0.8481 -0.1584 0.4336 0.057 Uiso 1 1 calc GR . . . .
C19 C 0.87156(15) -0.0188(2) 0.54364(13) 0.0374(6) Uani 1 1 d . . . . .
H19A H 0.9352 -0.0106 0.5553 0.056 Uiso 1 1 calc GR . . . .
H19B H 0.8598 -0.0850 0.5615 0.056 Uiso 1 1 calc GR . . . .
H19C H 0.8500 0.0342 0.5695 0.056 Uiso 1 1 calc GR . . . .
C20 C 0.83919(14) 0.09324(18) 0.42948(15) 0.0301(5) Uani 1 1 d . . . . .
H20A H 0.8084 0.0980 0.3741 0.045 Uiso 1 1 calc GR . . . .
H20B H 0.9025 0.1040 0.4409 0.045 Uiso 1 1 calc GR . . . .
H20C H 0.8163 0.1447 0.4555 0.045 Uiso 1 1 calc GR . . . .
C21 C 0.51318(11) 0.15656(13) 0.46762(10) 0.0119(3) Uani 1 1 d . . . . .
C22 C 0.56309(12) 0.25710(14) 0.47908(11) 0.0158(3) Uani 1 1 d . . . . .
C23 C 0.6065(2) 0.27092(19) 0.56592(14) 0.0423(7) Uani 1 1 d . . . . .
H23A H 0.5608 0.2737 0.5895 0.063 Uiso 1 1 calc GR . . . .
H23B H 0.6404 0.3339 0.5764 0.063 Uiso 1 1 calc GR . . . .
H23C H 0.6460 0.2140 0.5873 0.063 Uiso 1 1 calc GR . . . .
C24 C 0.50009(17) 0.34334(18) 0.4460(2) 0.0473(8) Uani 1 1 d . . . . .
H24A H 0.4713 0.3333 0.3908 0.071 Uiso 1 1 calc GR . . . .
H24B H 0.5328 0.4071 0.4553 0.071 Uiso 1 1 calc GR . . . .
H24C H 0.4553 0.3455 0.4707 0.071 Uiso 1 1 calc GR . . . .
C25 C 0.63439(17) 0.2549(2) 0.44301(17) 0.0398(7) Uani 1 1 d . . . . .
H25A H 0.6674 0.3184 0.4539 0.060 Uiso 1 1 calc GR . . . .
H25B H 0.6071 0.2463 0.3875 0.060 Uiso 1 1 calc GR . . . .
H25C H 0.6746 0.1986 0.4644 0.060 Uiso 1 1 calc GR . . . .
C26 C 0.17171(14) 0.32327(15) 0.43809(12) 0.0214(4) Uani 1 1 d . . . . .
C27 C 0.08524(14) 0.37040(17) 0.40797(12) 0.0260(4) Uani 1 1 d . . . . .
H27A H 0.0470 0.3303 0.3651 0.039 Uiso 1 1 calc GR . . . .
H27B H 0.0913 0.4387 0.3901 0.039 Uiso 1 1 calc GR . . . .
H27C H 0.0592 0.3740 0.4484 0.039 Uiso 1 1 calc GR . . . .
Li1 Li 0.3856(2) 0.0185(2) 0.45994(18) 0.0156(6) Uani 1 1 d . . . . .
Li2 Li 0.3502(2) 0.2037(3) 0.50684(19) 0.0198(7) Uani 1 1 d . . . . .
N2 N 0.6609(3) -0.0421(2) 0.04398(17) 0.0730(10) Uani 1 1 d . . . . .
C28 C 0.66928(18) -0.07431(19) 0.10198(17) 0.0376(6) Uani 1 1 d . . . . .
C29 C 0.68105(19) -0.1137(2) 0.17758(18) 0.0453(7) Uani 1 1 d . . . . .
H29A H 0.6366 -0.1657 0.1737 0.068 Uiso 1 1 calc GR . . . .
H29B H 0.6744 -0.0589 0.2106 0.068 Uiso 1 1 calc GR . . . .
H29C H 0.7401 -0.1431 0.1996 0.068 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 O1 2.4280(13) . ?
Bi1 O2 2.2721(13) . ?
Bi1 O3 2.3608(13) . ?
Bi1 O5 2.3392(12) . ?
Bi1 O7 2.3546(13) . ?
Bi1 O9 2.7085(13) . ?
Bi1 C1 2.7177(18) . ?
Bi1 Li1 3.543(3) 3_656 ?
Bi1 Li2 3.598(3) 3_656 ?
O1 C1 1.258(2) . ?
O2 C1 1.278(2) . ?
O3 C6 1.270(2) . ?
O4 C6 1.258(2) . ?
O4 Li1 1.873(3) . ?
O5 C11 1.270(2) . ?
O6 C11 1.244(2) . ?
O6 Li2 1.865(4) 3_656 ?
O7 C16 1.270(2) . ?
O8 C16 1.259(2) . ?
O8 Li1 2.007(3) 3_656 ?
O8 Li2 2.001(4) 3_656 ?
O9 C21 1.267(2) . ?
O9 Li1 1.911(3) 3_656 ?
O10 C21 1.254(2) . ?
O10 Li1 1.968(4) . ?
O10 Li2 1.883(4) . ?
N1 C26 1.134(3) . ?
N1 Li2 2.022(4) . ?
C1 C2 1.525(2) . ?
C2 C3 1.536(3) . ?
C2 C4 1.529(3) . ?
C2 C5 1.529(3) . ?
C6 C7 1.527(2) . ?
C7 C8 1.532(3) . ?
C7 C9 1.531(3) . ?
C7 C10 1.523(3) . ?
C11 C12 1.528(2) . ?
C12 C13 1.529(3) . ?
C12 C14 1.527(3) . ?
C12 C15 1.531(3) . ?
C16 C17 1.529(2) . ?
C17 C18 1.526(3) . ?
C17 C19 1.525(3) . ?
C17 C20 1.521(3) . ?
C21 C22 1.534(2) . ?
C21 Li1 2.722(4) . ?
C22 C23 1.534(3) . ?
C22 C24 1.513(3) . ?
C22 C25 1.518(3) . ?
C26 C27 1.454(3) . ?
Li1 Bi1 3.543(3) 3_656 ?
Li1 O8 2.007(3) 3_656 ?
Li1 O9 1.911(3) 3_656 ?
Li1 Li1 3.511(6) 3_656 ?
Li1 Li2 2.730(5) . ?
Li2 Bi1 3.598(3) 3_656 ?
Li2 O6 1.865(4) 3_656 ?
Li2 O8 2.001(4) 3_656 ?
N2 C28 1.123(4) . ?
C28 C29 1.449(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 O9 72.28(4) . . ?
O1 Bi1 C1 27.57(5) . . ?
O1 Bi1 Li1 104.06(6) . 3_656 ?
O1 Bi1 Li2 147.02(7) . 3_656 ?
O2 Bi1 O1 55.46(4) . . ?
O2 Bi1 O3 76.37(5) . . ?
O2 Bi1 O5 75.72(4) . . ?
O2 Bi1 O7 75.95(5) . . ?
O2 Bi1 O9 120.89(4) . . ?
O2 Bi1 C1 27.90(5) . . ?
O2 Bi1 Li1 142.84(6) . 3_656 ?
O2 Bi1 Li2 138.84(6) . 3_656 ?
O3 Bi1 O1 77.14(5) . . ?
O3 Bi1 O9 119.29(4) . . ?
O3 Bi1 C1 74.47(5) . . ?
O3 Bi1 Li1 133.62(6) . 3_656 ?
O3 Bi1 Li2 130.14(7) . 3_656 ?
O5 Bi1 O1 129.64(4) . . ?
O5 Bi1 O3 80.42(5) . . ?
O5 Bi1 O7 85.98(5) . . ?
O5 Bi1 O9 155.52(4) . . ?
O5 Bi1 C1 102.81(5) . . ?
O5 Bi1 Li1 123.75(6) . 3_656 ?
O5 Bi1 Li2 78.85(6) . 3_656 ?
O7 Bi1 O1 92.89(5) . . ?
O7 Bi1 O3 151.41(5) . . ?
O7 Bi1 O9 81.60(4) . . ?
O7 Bi1 C1 84.32(5) . . ?
O7 Bi1 Li1 74.60(6) . 3_656 ?
O7 Bi1 Li2 70.44(6) . 3_656 ?
O9 Bi1 C1 96.89(5) . . ?
O9 Bi1 Li1 32.23(6) . 3_656 ?
O9 Bi1 Li2 77.13(6) . 3_656 ?
C1 Bi1 Li1 126.21(6) . 3_656 ?
C1 Bi1 Li2 154.60(7) . 3_656 ?
Li1 Bi1 Li2 44.95(8) 3_656 3_656 ?
C1 O1 Bi1 89.14(10) . . ?
C1 O2 Bi1 95.83(10) . . ?
C6 O3 Bi1 102.64(11) . . ?
C6 O4 Li1 159.63(16) . . ?
C11 O5 Bi1 104.99(11) . . ?
C11 O6 Li2 159.63(19) . 3_656 ?
C16 O7 Bi1 114.77(11) . . ?
C16 O8 Li1 137.25(15) . 3_656 ?
C16 O8 Li2 129.02(15) . 3_656 ?
Li2 O8 Li1 85.86(14) 3_656 3_656 ?
C21 O9 Bi1 127.50(11) . . ?
C21 O9 Li1 129.80(15) . 3_656 ?
Li1 O9 Bi1 98.69(11) 3_656 . ?
C21 O10 Li1 113.43(15) . . ?
C21 O10 Li2 148.80(17) . . ?
Li2 O10 Li1 90.28(15) . . ?
C26 N1 Li2 172.0(2) . . ?
O1 C1 Bi1 63.29(9) . . ?
O1 C1 O2 119.53(16) . . ?
O1 C1 C2 120.29(16) . . ?
O2 C1 Bi1 56.27(9) . . ?
O2 C1 C2 120.13(16) . . ?
C2 C1 Bi1 174.67(13) . . ?
C1 C2 C3 106.63(15) . . ?
C1 C2 C4 108.53(16) . . ?
C1 C2 C5 111.17(15) . . ?
C4 C2 C3 109.95(17) . . ?
C5 C2 C3 109.92(17) . . ?
C5 C2 C4 110.55(16) . . ?
O3 C6 C7 119.27(16) . . ?
O4 C6 O3 121.40(16) . . ?
O4 C6 C7 119.32(16) . . ?
C6 C7 C8 108.14(16) . . ?
C6 C7 C9 107.22(15) . . ?
C9 C7 C8 110.34(17) . . ?
C10 C7 C6 111.10(15) . . ?
C10 C7 C8 109.62(16) . . ?
C10 C7 C9 110.38(17) . . ?
O5 C11 C12 118.86(16) . . ?
O6 C11 O5 121.42(17) . . ?
O6 C11 C12 119.70(16) . . ?
C11 C12 C13 110.62(16) . . ?
C11 C12 C15 106.16(16) . . ?
C13 C12 C15 110.44(17) . . ?
C14 C12 C11 110.01(16) . . ?
C14 C12 C13 110.06(17) . . ?
C14 C12 C15 109.48(17) . . ?
O7 C16 C17 115.94(16) . . ?
O8 C16 O7 123.58(16) . . ?
O8 C16 C17 120.44(16) . . ?
C18 C17 C16 106.39(16) . . ?
C19 C17 C16 110.95(16) . . ?
C19 C17 C18 109.9(2) . . ?
C20 C17 C16 109.97(16) . . ?
C20 C17 C18 109.75(19) . . ?
C20 C17 C19 109.87(19) . . ?
O9 C21 C22 118.05(15) . . ?
O9 C21 Li1 80.93(12) . . ?
O10 C21 O9 122.48(16) . . ?
O10 C21 C22 119.39(16) . . ?
O10 C21 Li1 41.56(11) . . ?
C22 C21 Li1 160.61(14) . . ?
C23 C22 C21 106.16(16) . . ?
C24 C22 C21 110.64(16) . . ?
C24 C22 C23 109.7(2) . . ?
C24 C22 C25 109.9(2) . . ?
C25 C22 C21 111.32(16) . . ?
C25 C22 C23 109.0(2) . . ?
N1 C26 C27 179.5(3) . . ?
O4 Li1 Bi1 161.02(15) . 3_656 ?
O4 Li1 O8 133.14(18) . 3_656 ?
O4 Li1 O9 113.04(17) . 3_656 ?
O4 Li1 O10 107.40(17) . . ?
O4 Li1 C21 98.29(14) . . ?
O4 Li1 Li1 99.66(16) . 3_656 ?
O4 Li1 Li2 129.24(17) . . ?
O8 Li1 Bi1 62.05(9) 3_656 3_656 ?
O8 Li1 C21 112.23(14) 3_656 . ?
O8 Li1 Li1 126.96(18) 3_656 3_656 ?
O8 Li1 Li2 46.98(11) 3_656 . ?
O9 Li1 Bi1 49.09(8) 3_656 3_656 ?
O9 Li1 O8 94.23(15) 3_656 3_656 ?
O9 Li1 O10 118.09(17) 3_656 . ?
O9 Li1 C21 103.10(14) 3_656 . ?
O9 Li1 Li1 53.15(10) 3_656 3_656 ?
O9 Li1 Li2 117.58(16) 3_656 . ?
O10 Li1 Bi1 81.01(11) . 3_656 ?
O10 Li1 O8 90.21(14) . 3_656 ?
O10 Li1 C21 25.01(7) . . ?
O10 Li1 Li1 75.87(13) . 3_656 ?
O10 Li1 Li2 43.60(10) . . ?
C21 Li1 Bi1 82.21(9) . 3_656 ?
C21 Li1 Li1 53.48(9) . 3_656 ?
C21 Li1 Li2 67.43(11) . . ?
Li1 Li1 Bi1 65.27(10) 3_656 3_656 ?
Li2 Li1 Bi1 68.58(10) . 3_656 ?
Li2 Li1 Li1 107.18(16) . 3_656 ?
O6 Li2 Bi1 50.07(9) 3_656 3_656 ?
O6 Li2 O8 101.86(17) 3_656 3_656 ?
O6 Li2 O10 106.01(18) 3_656 . ?
O6 Li2 N1 113.16(18) 3_656 . ?
O6 Li2 Li1 115.28(17) 3_656 . ?
O8 Li2 Bi1 60.76(9) 3_656 3_656 ?
O8 Li2 N1 103.31(17) 3_656 . ?
O8 Li2 Li1 47.16(11) 3_656 . ?
O10 Li2 Bi1 80.48(11) . 3_656 ?
O10 Li2 O8 92.90(16) . 3_656 ?
O10 Li2 N1 132.89(19) . . ?
O10 Li2 Li1 46.12(11) . . ?
N1 Li2 Bi1 145.70(15) . 3_656 ?
N1 Li2 Li1 127.16(18) . . ?
Li1 Li2 Bi1 66.46(10) . 3_656 ?
N2 C28 C29 178.7(3) . . ?

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

data_p21n_a
_database_code_depnum_ccdc_archive 'CCDC 2057617'
loop_
_audit_author_name
_audit_author_address
'Lukas Friedrich Berto Wilm'
;Westfalische Wilhelms Universitat Munster
Germany
;
_audit_update_record             
;
2021-01-20 deposited with the CCDC.	2021-03-22 downloaded from the CCDC.
;
_audit_creation_date             2017-09-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.11.15 svn.r2834 for OlexSys, GUI svn.r4720)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C64 H116 Bi2 Li4 N2 O20'
_chemical_formula_sum            'C64 H116 Bi2 Li4 N2 O20'
_chemical_formula_weight         1679.30
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

_cell_length_a                   14.3713(2)
_cell_length_b                   17.9791(2)
_cell_length_c                   15.3608(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.5080(10)
_cell_angle_gamma                90
_cell_volume                     3965.17(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9555
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.032
_cell_measurement_theta_min      2.285
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.494
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7334
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
? was used for absorption correction.
wR2(int) was 0.0843 before and 0.0387 after correction.
The Ratio of minimum to maximum transmission is 0.7334.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.19
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            68981
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.101
_diffrn_reflns_theta_min         1.745
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10514
_reflns_number_total             11639
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2008)'
_refine_diff_density_max         0.996
_refine_diff_density_min         -1.032
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     701
_refine_ls_number_reflns         11639
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0182
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0180P)²+2.2564P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0413
_refine_ls_wR_factor_ref         0.0429
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H3A(0.067) H3B(0.067) H3C(0.067) H4A(0.068) H4B(0.068) H4C(0.068)
 H5A(0.041) H5B(0.041) H6A(0.075) H6B(0.075) H6C(0.075) H9A(0.07) H9B(0.07)
 H9C(0.07) H10A(0.075) H10B(0.075) H10C(0.075) H11A(0.033) H11B(0.033)
 H12A(0.059) H12B(0.059) H12C(0.059) H15A(0.1) H15B(0.1) H15C(0.1) H16A(0.102)
 H16B(0.102) H16C(0.102) H17A(0.043) H17B(0.043) H18A(0.08) H18B(0.08)
 H18C(0.08) H21A(0.074) H21B(0.074) H21C(0.074) H22A(0.069) H22B(0.069)
 H22C(0.069) H23A(0.042) H23B(0.042) H24D(0.078) H24E(0.078) H24F(0.078)
 H24A(0.078) H24B(0.078) H24C(0.078) H27A(0.056) H27B(0.056) H27C(0.056)
 H27D(0.056) H27E(0.056) H27F(0.056) H28A(0.044) H28B(0.044) H28C(0.044)
 H29A(0.036) H29B(0.036) H30A(0.074) H30B(0.074) H30C(0.074) H32A(0.103)
 H32B(0.103) H32C(0.103) H15D(0.036) H15E(0.036) H16D(0.048) H16E(0.048)
 H16F(0.048) H12D(0.079) H12E(0.079) H12F(0.079) H17C(0.052) H17D(0.052)
 H17E(0.052) H22D(0.116) H22E(0.116) H22F(0.116) H21D(0.093) H21E(0.093)
 H20A(0.113) H20B(0.113) H20C(0.113) H5AA(0.039) H5AB(0.039) H4AA(0.058)
 H4AB(0.058) H4AC(0.058) H3AA(0.058) H3AB(0.058) H3AC(0.058) H6AA(0.063)
 H6AB(0.063) H6AC(0.063) H11C(0.04) H11D(0.04) H10D(0.054) H10E(0.054)
 H10F(0.054) H9AA(0.053) H9AB(0.053) H9AC(0.053)
 Fixed X: H3A(0.6381) H3B(0.6088) H3C(0.5985) H4A(0.5227) H4B(0.4698)
 H4C(0.4137) H5A(0.4432) H5B(0.4306) H6A(0.3066) H6B(0.2853) H6C(0.3193)
 H9A(0.2643) H9B(0.302) H9C(0.3187) H10A(0.4599) H10B(0.3932) H10C(0.3493)
 H11A(0.4704) H11B(0.4845) H12A(0.6274) H12B(0.5853) H12C(0.5997) H15A(0.1635)
 H15B(0.061) H15C(0.1467) H16A(0.029) H16B(0.1153) H16C(0.1139) H17A(0.1454)
 H17B(0.0466) H18A(0.1183) H18B(0.2032) H18C(0.1015) H21A(0.1061) H21B(0.1961)
 H21C(0.1916) H22A(0.2004) H22B(0.2221) H22C(0.1209) H23A(0.1236) H23B(0.2087)
 H24D(0.2657) H24E(0.1773) H24F(0.2803) H24A(0.3086) H24B(0.2221) H24C(0.2236)
 H27A(0.4421) H27B(0.4693) H27C(0.3945) H27D(0.4236) H27E(0.5023) H27F(0.4047)
 H28A(0.6097) H28B(0.6724) H28C(0.637) H29A(0.5606) H29B(0.4849) H30A(0.6057)
 H30B(0.6209) H30C(0.6808) H32A(0.0463) H32B(0.0806) H32C(0.1194) H15D(0.4377)
 H15E(0.5164) H16D(0.6331) H16E(0.6976) H16F(0.6736) H12D(0.1263) H12E(0.2035)
 H12F(0.1005) H17C(0.6374) H17D(0.5373) H17E(0.6208) H22D(0.1723) H22E(0.2692)
 H22F(0.1733) H21D(0.2332) H21E(0.1328) H20A(0.1735) H20B(0.1199) H20C(0.212)
 H5AA(0.4676) H5AB(0.457) H4AA(0.3069) H4AB(0.2842) H4AC(0.2557) H3AA(0.3383)
 H3AB(0.3794) H3AC(0.4483) H6AA(0.6117) H6AB(0.5868) H6AC(0.5733) H11C(0.0398)
 H11D(0.1205) H10D(0.1532) H10E(0.0533) H10F(0.1305) H9AA(0.1641) H9AB(0.073)
 H9AC(0.1718)
 Fixed Y: H3A(0.3488) H3B(0.4347) H3C(0.3874) H4A(0.2515) H4B(0.2874)
 H4C(0.2692) H5A(0.4717) H5B(0.4233) H6A(0.3581) H6B(0.4454) H6C(0.4065)
 H9A(0.1475) H9B(0.0644) H9C(0.1249) H10A(0.1454) H10B(0.0751) H10C(0.1564)
 H11A(0.0386) H11B(0.0993) H12A(0.074) H12B(0.0987) H12C(0.159) H15A(0.2661)
 H15B(0.2868) H15C(0.2882) H16A(0.4287) H16B(0.4848) H16C(0.4212) H17A(0.3553)
 H17B(0.3846) H18A(0.4715) H18B(0.4789) H18C(0.5067) H21A(0.631) H21B(0.5933)
 H21C(0.6817) H22A(0.7353) H22B(0.6835) H22C(0.6823) H23A(0.546) H23B(0.5099)
 H24D(0.4831) H24E(0.524) H24F(0.5502) H24A(0.5319) H24B(0.4815) H24C(0.5683)
 H27A(0.4389) H27B(0.3564) H27C(0.3688) H27D(0.4264) H27E(0.4096) H27F(0.3667)
 H28A(0.4656) H28B(0.4162) H28C(0.3823) H29A(0.2743) H29B(0.2893) H30A(0.3271)
 H30B(0.2433) H30C(0.3093) H32A(0.3015) H32B(0.3805) H32C(0.3054) H15D(0.308)
 H15E(0.2913) H16D(0.4305) H16E(0.4018) H16F(0.3476) H12D(0.5395) H12E(0.5447)
 H12F(0.5754) H17C(0.317) H17D(0.2791) H17E(0.2571) H22D(0.7004) H22E(0.7304)
 H22F(0.7664) H21D(0.6784) H21E(0.6518) H20A(0.5831) H20B(0.5392) H20C(0.5045)
 H5AA(0.2763) H5AB(0.3262) H4AA(0.2864) H4AB(0.3301) H4AC(0.3654) H3AA(0.4797)
 H3AB(0.4494) H3AC(0.4806) H6AA(0.3245) H6AB(0.3519) H6AC(0.407) H11C(0.4547)
 H11D(0.458) H10D(0.2796) H10E(0.3177) H10F(0.3264) H9AA(0.4375) H9AB(0.3882)
 H9AC(0.3487)
 Fixed Z: H3A(0.0899) H3B(0.0901) H3C(0.002) H4A(0.0721) H4B(-0.0116)
 H4C(0.0736) H5A(0.0721) H5B(-0.0149) H6A(0.0457) H6B(0.0434) H6C(0.1329)
 H9A(0.4433) H9B(0.4326) H9C(0.3585) H10A(0.5956) H10B(0.5789) H10C(0.5875)
 H11A(0.4411) H11B(0.3669) H12A(0.441) H12B(0.5313) H12C(0.4565) H15A(0.3652)
 H15B(0.394) H15C(0.4642) H16A(0.4321) H16B(0.4296) H16C(0.5025) H17A(0.2493)
 H17B(0.2786) H18A(0.1883) H18B(0.2587) H18C(0.2819) H21A(0.5381) H21B(0.4989)
 H21C(0.5106) H22A(0.6588) H22B(0.742) H22C(0.6941) H23A(0.6686) H23B(0.6199)
 H24D(0.7319) H24E(0.77) H24F(0.7996) H24A(0.7451) H24B(0.7706) H24C(0.7938)
 H27A(0.7965) H27B(0.8273) H27C(0.7484) H27D(0.7394) H27E(0.8138) H27F(0.8138)
 H28A(0.7801) H28B(0.7187) H28C(0.8078) H29A(0.7284) H29B(0.6512) H30A(0.5599)
 H30B(0.5928) H30C(0.6371) H32A(0.7125) H32B(0.7497) H32C(0.7939) H15D(0.6882)
 H15E(0.7625) H16D(0.752) H16E(0.6766) H16F(0.7551) H12D(0.2949) H12E(0.373)
 H12F(0.3861) H17C(0.5635) H17D(0.5708) H17E(0.6383) H22D(0.57) H22E(0.6116)
 H22F(0.64) H21D(0.7533) H21E(0.715) H20A(0.5489) H20B(0.6222) H20C(0.5836)
 H5AA(0.0694) H5AB(-0.0166) H4AA(0.1077) H4AB(0.0186) H4AC(0.1093) H3AA(0.0751)
 H3AB(-0.0133) H3AC(0.0629) H6AA(0.0292) H6AB(0.1246) H6AC(0.0432) H11C(0.3795)
 H11D(0.4544) H10D(0.37) H10E(0.3774) H10F(0.455) H9AA(0.2238) H9AB(0.2364)
 H9AC(0.2267)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.47265(4) 0.35983(3) 0.36118(4) 0.01427(6) Uani 0.6155(17) 1 d . . P A
1
Bi1A Bi 0.45556(6) 0.37095(5) 0.35986(6) 0.01341(9) Uani 0.3845(17) 1 d . . P A
2
O1 O 0.46481(19) 0.30793(19) 0.2273(2) 0.0203(6) Uani 0.6155(17) 1 d . . P A 1
O2 O 0.50623(14) 0.42495(10) 0.22834(12) 0.0246(4) Uani 0.6155(17) 1 d . . P A
1
O3 O 0.46571(8) 0.23803(7) 0.38078(8) 0.0282(3) Uani 1 1 d . . . . .
O4 O 0.38396(10) 0.26961(8) 0.49302(9) 0.0362(3) Uani 1 1 d . . . . .
O5 O 0.2989(3) 0.3631(3) 0.3334(3) 0.0277(8) Uani 0.6155(17) 1 d . . P A 1
O6 O 0.2829(6) 0.4169(8) 0.4620(6) 0.0208(12) Uani 0.6155(17) 1 d . . P A 1
O7 O 0.37123(13) 0.67660(12) 0.66042(14) 0.0230(4) Uani 0.6155(17) 1 d . . P A
1
O8 O 0.36331(8) 0.57625(7) 0.57320(8) 0.0262(2) Uani 1 1 d . . . . .
O9 O 0.56300(8) 0.48504(7) 0.60430(8) 0.0267(2) Uani 1 1 d . . . . .
O10 O 0.4306(4) 0.4205(4) 0.5886(3) 0.0214(8) Uani 0.6155(17) 1 d . . P A 1
N1 N 0.23579(10) 0.32997(10) 0.63530(10) 0.0320(3) Uani 1 1 d . . . . .
C1 C 0.48868(18) 0.36596(14) 0.18653(17) 0.0220(5) Uani 0.6155(17) 1 d . . P A
1
C2 C 0.4953(2) 0.36386(17) 0.08759(19) 0.0287(6) Uani 0.6155(17) 1 d . . P A 1
C3 C 0.5940(3) 0.3856(3) 0.0654(3) 0.0449(11) Uani 0.6155(17) 1 d . . P A 1
H3A H 0.6381 0.3488 0.0899 0.067 Uiso 0.6155(17) 1 calc GR . P A 1
H3B H 0.6088 0.4347 0.0901 0.067 Uiso 0.6155(17) 1 calc GR . P A 1
H3C H 0.5985 0.3874 0.0020 0.067 Uiso 0.6155(17) 1 calc GR . P A 1
C4 C 0.4734(3) 0.2860(2) 0.0522(2) 0.0456(9) Uani 0.6155(17) 1 d . . P A 1
H4A H 0.5227 0.2515 0.0721 0.068 Uiso 0.6155(17) 1 calc GR . P A 1
H4B H 0.4698 0.2874 -0.0116 0.068 Uiso 0.6155(17) 1 calc GR . P A 1
H4C H 0.4137 0.2692 0.0736 0.068 Uiso 0.6155(17) 1 calc GR . P A 1
C5 C 0.4256(2) 0.4219(2) 0.0492(2) 0.0338(7) Uani 0.6155(17) 1 d . . P A 1
H5A H 0.4432 0.4717 0.0721 0.041 Uiso 0.6155(17) 1 calc R . P A 1
H5B H 0.4306 0.4233 -0.0149 0.041 Uiso 0.6155(17) 1 calc R . P A 1
C6 C 0.3254(2) 0.4066(3) 0.0696(3) 0.0499(9) Uani 0.6155(17) 1 d . . P A 1
H6A H 0.3066 0.3581 0.0457 0.075 Uiso 0.6155(17) 1 calc GR . P A 1
H6B H 0.2853 0.4454 0.0434 0.075 Uiso 0.6155(17) 1 calc GR . P A 1
H6C H 0.3193 0.4065 0.1329 0.075 Uiso 0.6155(17) 1 calc GR . P A 1
C7 C 0.42002(11) 0.22153(10) 0.44762(11) 0.0245(3) Uani 1 1 d . . . . .
C8 C 0.40731(12) 0.13913(10) 0.46777(12) 0.0277(3) Uani 1 1 d . . . . .
C9 C 0.31472(13) 0.11697(13) 0.42132(18) 0.0468(5) Uani 1 1 d . . . . .
H9A H 0.2643 0.1475 0.4433 0.070 Uiso 1 1 calc GR . . . .
H9B H 0.3020 0.0644 0.4326 0.070 Uiso 1 1 calc GR . . . .
H9C H 0.3187 0.1249 0.3585 0.070 Uiso 1 1 calc GR . . . .
C10 C 0.4020(2) 0.12802(12) 0.56632(15) 0.0503(6) Uani 1 1 d . . . . .
H10A H 0.4599 0.1454 0.5956 0.075 Uiso 1 1 calc GR . . . .
H10B H 0.3932 0.0751 0.5789 0.075 Uiso 1 1 calc GR . . . .
H10C H 0.3493 0.1564 0.5875 0.075 Uiso 1 1 calc GR . . . .
C11 C 0.48499(11) 0.09160(10) 0.43078(12) 0.0273(3) Uani 1 1 d . . . . .
H11A H 0.4704 0.0386 0.4411 0.033 Uiso 1 1 calc R . . . .
H11B H 0.4845 0.0993 0.3669 0.033 Uiso 1 1 calc R . . . .
C12 C 0.58313(13) 0.10721(12) 0.46827(15) 0.0393(4) Uani 1 1 d . . . . .
H12A H 0.6274 0.0740 0.4410 0.059 Uiso 1 1 calc GR . . . .
H12B H 0.5853 0.0987 0.5313 0.059 Uiso 1 1 calc GR . . . .
H12C H 0.5997 0.1590 0.4565 0.059 Uiso 1 1 calc GR . . . .
C13 C 0.2515(5) 0.3883(4) 0.3939(4) 0.0233(11) Uani 0.6155(17) 1 d . . P A 1
C14 C 0.1455(3) 0.3806(3) 0.3815(3) 0.0349(9) Uani 0.6155(17) 1 d . . P A 1
C15 C 0.1275(6) 0.2978(4) 0.4032(5) 0.067(2) Uani 0.6155(17) 1 d . . P A 1
H15A H 0.1635 0.2661 0.3652 0.100 Uiso 0.6155(17) 1 calc GR . P A 1
H15B H 0.0610 0.2868 0.3940 0.100 Uiso 0.6155(17) 1 calc GR . P A 1
H15C H 0.1467 0.2882 0.4642 0.100 Uiso 0.6155(17) 1 calc GR . P A 1
C16 C 0.0965(2) 0.4335(4) 0.4418(3) 0.0681(16) Uani 0.6155(17) 1 d . . P A 1
H16A H 0.0290 0.4287 0.4321 0.102 Uiso 0.6155(17) 1 calc GR . P A 1
H16B H 0.1153 0.4848 0.4296 0.102 Uiso 0.6155(17) 1 calc GR . P A 1
H16C H 0.1139 0.4212 0.5025 0.102 Uiso 0.6155(17) 1 calc GR . P A 1
C17 C 0.1146(3) 0.3930(2) 0.2853(3) 0.0356(8) Uani 0.6155(17) 1 d . . P A 1
H17A H 0.1454 0.3553 0.2493 0.043 Uiso 0.6155(17) 1 calc R . P A 1
H17B H 0.0466 0.3846 0.2786 0.043 Uiso 0.6155(17) 1 calc R . P A 1
C18 C 0.1363(3) 0.4692(2) 0.2505(3) 0.0530(10) Uani 0.6155(17) 1 d . . P A 1
H18A H 0.1183 0.4715 0.1883 0.080 Uiso 0.6155(17) 1 calc GR . P A 1
H18B H 0.2032 0.4789 0.2587 0.080 Uiso 0.6155(17) 1 calc GR . P A 1
H18C H 0.1015 0.5067 0.2819 0.080 Uiso 0.6155(17) 1 calc GR . P A 1
C19 C 0.3236(2) 0.62788(18) 0.6191(2) 0.0203(6) Uani 0.6155(17) 1 d . . P A 1
C20 C 0.21840(19) 0.62636(17) 0.6274(2) 0.0272(6) Uani 0.6155(17) 1 d . . P A 1
C21 C 0.1741(2) 0.6337(2) 0.5355(3) 0.0492(10) Uani 0.6155(17) 1 d . . P A 1
H21A H 0.1061 0.6310 0.5381 0.074 Uiso 0.6155(17) 1 calc GR . P A 1
H21B H 0.1961 0.5933 0.4989 0.074 Uiso 0.6155(17) 1 calc GR . P A 1
H21C H 0.1916 0.6817 0.5106 0.074 Uiso 0.6155(17) 1 calc GR . P A 1
C22 C 0.1879(3) 0.6870(3) 0.6855(4) 0.0458(12) Uani 0.6155(17) 1 d . . P A 1
H22A H 0.2004 0.7353 0.6588 0.069 Uiso 0.6155(17) 1 calc GR . P A 1
H22B H 0.2221 0.6835 0.7420 0.069 Uiso 0.6155(17) 1 calc GR . P A 1
H22C H 0.1209 0.6823 0.6941 0.069 Uiso 0.6155(17) 1 calc GR . P A 1
C23 C 0.1918(2) 0.54827(19) 0.6626(3) 0.0351(7) Uani 0.6155(17) 1 d . . P A 1
H23A H 0.1236 0.5460 0.6686 0.042 Uiso 0.6155(17) 1 calc R . P A 1
H23B H 0.2087 0.5099 0.6199 0.042 Uiso 0.6155(17) 1 calc R . P A 1
C24 C 0.24095(17) 0.53090(15) 0.75104(17) 0.0519(6) Uani 1 1 d . . . . .
H24D H 0.2657 0.4831 0.7319 0.078 Uiso 0.3845(17) 1 calc R . P A 2
H24E H 0.1773 0.5240 0.7700 0.078 Uiso 0.3845(17) 1 calc R . P A 2
H24F H 0.2803 0.5502 0.7996 0.078 Uiso 0.3845(17) 1 calc R . P A 2
H24A H 0.3086 0.5319 0.7451 0.078 Uiso 0.6155(17) 1 calc R . P A 1
H24B H 0.2221 0.4815 0.7706 0.078 Uiso 0.6155(17) 1 calc R . P A 1
H24C H 0.2236 0.5683 0.7938 0.078 Uiso 0.6155(17) 1 calc R . P A 1
C25 C 0.5058(3) 0.4360(2) 0.6308(2) 0.0173(6) Uani 0.6155(17) 1 d . . P A 1
C26 C 0.53292(17) 0.38643(15) 0.71013(17) 0.0200(5) Uani 0.6155(17) 1 d . . P A
1
C27 C 0.45200(15) 0.38778(12) 0.77697(13) 0.0376(4) Uani 1 1 d . . . . .
H27A H 0.4421 0.4389 0.7965 0.056 Uiso 0.6155(17) 1 calc R . P A 1
H27B H 0.4693 0.3564 0.8273 0.056 Uiso 0.6155(17) 1 calc R . P A 1
H27C H 0.3945 0.3688 0.7484 0.056 Uiso 0.6155(17) 1 calc R . P A 1
H27D H 0.4236 0.4264 0.7394 0.056 Uiso 0.3845(17) 1 calc R . P A 2
H27E H 0.5023 0.4096 0.8138 0.056 Uiso 0.3845(17) 1 calc R . P A 2
H27F H 0.4047 0.3667 0.8138 0.056 Uiso 0.3845(17) 1 calc R . P A 2
C28 C 0.6209(2) 0.41524(18) 0.7585(2) 0.0292(6) Uani 0.6155(17) 1 d . . P A 1
H28A H 0.6097 0.4656 0.7801 0.044 Uiso 0.6155(17) 1 calc GR . P A 1
H28B H 0.6724 0.4162 0.7187 0.044 Uiso 0.6155(17) 1 calc GR . P A 1
H28C H 0.6370 0.3823 0.8078 0.044 Uiso 0.6155(17) 1 calc GR . P A 1
C29 C 0.5452(2) 0.30652(16) 0.67749(19) 0.0298(6) Uani 0.6155(17) 1 d . . P A 1
H29A H 0.5606 0.2743 0.7284 0.036 Uiso 0.6155(17) 1 calc R . P A 1
H29B H 0.4849 0.2893 0.6512 0.036 Uiso 0.6155(17) 1 calc R . P A 1
C30 C 0.6199(5) 0.2956(6) 0.6109(6) 0.0494(19) Uani 0.6155(17) 1 d . . P A 1
H30A H 0.6057 0.3271 0.5599 0.074 Uiso 0.6155(17) 1 calc GR . P A 1
H30B H 0.6209 0.2433 0.5928 0.074 Uiso 0.6155(17) 1 calc GR . P A 1
H30C H 0.6808 0.3093 0.6371 0.074 Uiso 0.6155(17) 1 calc GR . P A 1
C31 C 0.17555(13) 0.32843(11) 0.67980(12) 0.0330(4) Uani 1 1 d . . . . .
C32 C 0.0993(2) 0.32901(19) 0.73879(19) 0.0687(9) Uani 1 1 d . . . . .
H32A H 0.0463 0.3015 0.7125 0.103 Uiso 1 1 calc GR . . . .
H32B H 0.0806 0.3805 0.7497 0.103 Uiso 1 1 calc GR . . . .
H32C H 0.1194 0.3054 0.7939 0.103 Uiso 1 1 calc GR . . . .
Li1 Li 0.37906(19) 0.49208(16) 0.50208(19) 0.0251(6) Uani 1 1 d . . . . .
Li2 Li 0.33881(19) 0.35035(16) 0.5526(2) 0.0264(6) Uani 1 1 d . . . . .
O4A O 0.2960(11) 0.4142(13) 0.4491(11) 0.0175(16) Uani 0.3845(17) 1 d . U P A 2
O5A O 0.4445(6) 0.4116(6) 0.5674(5) 0.0185(12) Uani 0.3845(17) 1 d . . P A 2
O6A O 0.3945(2) 0.6398(2) 0.6909(2) 0.0323(9) Uani 0.3845(17) 1 d . . P A 2
O1A O 0.4332(3) 0.3190(3) 0.2289(4) 0.0167(8) Uani 0.3845(17) 1 d . . P A 2
O2A O 0.4331(2) 0.43997(17) 0.22559(19) 0.0260(7) Uani 0.3845(17) 1 d . . P A 2
O3A O 0.3178(5) 0.3719(5) 0.3136(5) 0.0197(11) Uani 0.3845(17) 1 d . . P A 2
C15A C 0.4889(3) 0.3306(3) 0.7243(3) 0.0300(10) Uani 0.3845(17) 1 d . . P A 2
H15D H 0.4377 0.3080 0.6882 0.036 Uiso 0.3845(17) 1 calc R . P A 2
H15E H 0.5164 0.2913 0.7625 0.036 Uiso 0.3845(17) 1 calc R . P A 2
C16A C 0.6496(3) 0.3874(3) 0.7168(4) 0.0320(11) Uani 0.3845(17) 1 d . . P A 2
H16D H 0.6331 0.4305 0.7520 0.048 Uiso 0.3845(17) 1 calc GR . P A 2
H16E H 0.6976 0.4018 0.6766 0.048 Uiso 0.3845(17) 1 calc GR . P A 2
H16F H 0.6736 0.3476 0.7551 0.048 Uiso 0.3845(17) 1 calc GR . P A 2
C14A C 0.5634(3) 0.3599(2) 0.6648(3) 0.0231(9) Uani 0.3845(17) 1 d . . P A 2
C13A C 0.5224(4) 0.4226(3) 0.6064(4) 0.0150(10) Uani 0.3845(17) 1 d . . P A 2
C12A C 0.1372(4) 0.5368(3) 0.3582(5) 0.0530(16) Uani 0.3845(17) 1 d . . P A 2
H12D H 0.1263 0.5395 0.2949 0.079 Uiso 0.3845(17) 1 calc GR . P A 2
H12E H 0.2035 0.5447 0.3730 0.079 Uiso 0.3845(17) 1 calc GR . P A 2
H12F H 0.1005 0.5754 0.3861 0.079 Uiso 0.3845(17) 1 calc GR . P A 2
C17A C 0.5923(7) 0.2977(8) 0.6039(11) 0.035(2) Uani 0.3845(17) 1 d . . P A 2
H17C H 0.6374 0.3170 0.5635 0.052 Uiso 0.3845(17) 1 calc GR . P A 2
H17D H 0.5373 0.2791 0.5708 0.052 Uiso 0.3845(17) 1 calc GR . P A 2
H17E H 0.6208 0.2571 0.6383 0.052 Uiso 0.3845(17) 1 calc GR . P A 2
C22A C 0.2039(6) 0.7202(5) 0.6229(6) 0.077(3) Uani 0.3845(17) 1 d . . P A 2
H22D H 0.1723 0.7004 0.5700 0.116 Uiso 0.3845(17) 1 calc GR . P A 2
H22E H 0.2692 0.7304 0.6116 0.116 Uiso 0.3845(17) 1 calc GR . P A 2
H22F H 0.1733 0.7664 0.6400 0.116 Uiso 0.3845(17) 1 calc GR . P A 2
C21A C 0.1985(9) 0.6601(7) 0.7005(10) 0.077(4) Uani 0.3845(17) 1 d . U P A 2
H21D H 0.2332 0.6784 0.7533 0.093 Uiso 0.3845(17) 1 calc R . P A 2
H21E H 0.1328 0.6518 0.7150 0.093 Uiso 0.3845(17) 1 calc R . P A 2
C20A C 0.1812(4) 0.5507(5) 0.6000(6) 0.075(3) Uani 0.3845(17) 1 d . . P A 2
H20A H 0.1735 0.5831 0.5489 0.113 Uiso 0.3845(17) 1 calc GR . P A 2
H20B H 0.1199 0.5392 0.6222 0.113 Uiso 0.3845(17) 1 calc GR . P A 2
H20C H 0.2120 0.5045 0.5836 0.113 Uiso 0.3845(17) 1 calc GR . P A 2
C19A C 0.2401(4) 0.5900(5) 0.6703(5) 0.0530(19) Uani 0.3845(17) 1 d . . P A 2
C18A C 0.3398(3) 0.6014(4) 0.6393(4) 0.0252(11) Uani 0.3845(17) 1 d . . P A 2
C5A C 0.4715(4) 0.3278(4) 0.0470(3) 0.0327(11) Uani 0.3845(17) 1 d . . P A 2
H5AA H 0.4676 0.2763 0.0694 0.039 Uiso 0.3845(17) 1 calc R . P A 2
H5AB H 0.4570 0.3262 -0.0166 0.039 Uiso 0.3845(17) 1 calc R . P A 2
C4A C 0.3025(3) 0.3356(3) 0.0805(3) 0.0385(12) Uani 0.3845(17) 1 d . . P A 2
H4AA H 0.3069 0.2864 0.1077 0.058 Uiso 0.3845(17) 1 calc GR . P A 2
H4AB H 0.2842 0.3301 0.0186 0.058 Uiso 0.3845(17) 1 calc GR . P A 2
H4AC H 0.2557 0.3654 0.1093 0.058 Uiso 0.3845(17) 1 calc GR . P A 2
C3A C 0.3903(5) 0.4533(3) 0.0500(3) 0.0388(13) Uani 0.3845(17) 1 d . . P A 2
H3AA H 0.3383 0.4797 0.0751 0.058 Uiso 0.3845(17) 1 calc GR . P A 2
H3AB H 0.3794 0.4494 -0.0133 0.058 Uiso 0.3845(17) 1 calc GR . P A 2
H3AC H 0.4483 0.4806 0.0629 0.058 Uiso 0.3845(17) 1 calc GR . P A 2
C2A C 0.3982(3) 0.3750(3) 0.0895(3) 0.0264(9) Uani 0.3845(17) 1 d . . P A 2
C1A C 0.4231(3) 0.3795(2) 0.1866(2) 0.0185(8) Uani 0.3845(17) 1 d . . P A 2
C6A C 0.5693(5) 0.3552(4) 0.0623(6) 0.0418(17) Uani 0.3845(17) 1 d . . P A 2
H6AA H 0.6117 0.3245 0.0292 0.063 Uiso 0.3845(17) 1 calc GR . P A 2
H6AB H 0.5868 0.3519 0.1246 0.063 Uiso 0.3845(17) 1 calc GR . P A 2
H6AC H 0.5733 0.4070 0.0432 0.063 Uiso 0.3845(17) 1 calc GR . P A 2
C11A C 0.1079(3) 0.4604(3) 0.3906(4) 0.0332(11) Uani 0.3845(17) 1 d . . P A 2
H11C H 0.0398 0.4547 0.3795 0.040 Uiso 0.3845(17) 1 calc R . P A 2
H11D H 0.1205 0.4580 0.4544 0.040 Uiso 0.3845(17) 1 calc R . P A 2
C10A C 0.1201(6) 0.3230(4) 0.3917(6) 0.0358(19) Uani 0.3845(17) 1 d . . P A 2
H10D H 0.1532 0.2796 0.3700 0.054 Uiso 0.3845(17) 1 calc GR . P A 2
H10E H 0.0533 0.3177 0.3774 0.054 Uiso 0.3845(17) 1 calc GR . P A 2
H10F H 0.1305 0.3264 0.4550 0.054 Uiso 0.3845(17) 1 calc GR . P A 2
C9A C 0.1400(4) 0.3921(4) 0.2501(4) 0.0355(14) Uani 0.3845(17) 1 d . . P A 2
H9AA H 0.1641 0.4375 0.2238 0.053 Uiso 0.3845(17) 1 calc GR . P A 2
H9AB H 0.0730 0.3882 0.2364 0.053 Uiso 0.3845(17) 1 calc GR . P A 2
H9AC H 0.1718 0.3487 0.2267 0.053 Uiso 0.3845(17) 1 calc GR . P A 2
C7A C 0.2633(7) 0.3957(6) 0.3714(5) 0.0160(15) Uani 0.3845(17) 1 d . U P A 2
C8A C 0.1574(4) 0.3952(4) 0.3479(4) 0.0262(12) Uani 0.3845(17) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 O1 2.256(4) . ?
Bi1 O2 2.4196(19) . ?
Bi1 O3 2.2131(14) . ?
Bi1 O5 2.515(5) . ?
Bi1 O7 2.375(2) 3_666 ?
Bi1 C1 2.705(3) . ?
Bi1 Li1 3.522(3) . ?
Bi1 Li2 3.587(3) . ?
Bi1A O3 2.4148(15) . ?
Bi1A O9 2.6629(15) 3_666 ?
Bi1A Li1 3.307(3) . ?
Bi1A Li2 3.486(3) . ?
Bi1A O6A 2.331(3) 3_666 ?
Bi1A O1A 2.229(6) . ?
Bi1A O2A 2.416(3) . ?
Bi1A O3A 2.074(8) . ?
Bi1A C1A 2.686(4) . ?
Bi1A C7A 2.812(10) . ?
O1 C1 1.272(4) . ?
O2 C1 1.260(3) . ?
O3 C7 1.2777(19) . ?
O4 C7 1.239(2) . ?
O4 Li2 1.849(3) . ?
O5 C13 1.261(7) . ?
O6 C13 1.233(14) . ?
O6 Li1 2.011(12) . ?
O6 Li2 1.979(13) . ?
O7 Bi1 2.375(2) 3_666 ?
O7 C19 1.265(4) . ?
O8 C19 1.311(4) . ?
O8 Li1 1.886(3) . ?
O8 C18A 1.174(5) . ?
O9 Bi1A 2.6629(15) 3_666 ?
O9 C25 1.284(4) . ?
O9 Li1 1.911(3) 3_666 ?
O9 C13A 1.266(6) . ?
O10 C25 1.266(8) . ?
O10 Li1 1.972(7) . ?
O10 Li2 1.890(7) . ?
N1 C31 1.127(2) . ?
N1 Li2 2.026(3) . ?
C1 C2 1.527(4) . ?
C2 C3 1.524(5) . ?
C2 C4 1.529(5) . ?
C2 C5 1.547(5) . ?
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 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.512(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.526(2) . ?
C8 C9 1.535(3) . ?
C8 C10 1.532(3) . ?
C8 C11 1.534(2) . ?
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 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.526(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.533(8) . ?
C13 Li2 2.778(7) . ?
C14 C15 1.550(7) . ?
C14 C16 1.521(7) . ?
C14 C17 1.541(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.509(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.523(4) . ?
C20 C21 1.529(5) . ?
C20 C22 1.488(6) . ?
C20 C23 1.558(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.535(5) . ?
C24 H24D 0.9800 . ?
C24 H24E 0.9800 . ?
C24 H24F 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 C19A 1.633(10) . ?
C25 C26 1.547(5) . ?
C26 C27 1.585(3) . ?
C26 C28 1.529(4) . ?
C26 C29 1.534(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 H27D 0.9800 . ?
C27 H27E 0.9800 . ?
C27 H27F 0.9800 . ?
C27 C15A 1.425(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.527(10) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.453(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
Li1 O9 1.911(3) 3_666 ?
Li1 Li1 3.491(6) 3_666 ?
Li1 Li2 2.733(4) . ?
Li1 O4A 1.99(2) . ?
Li1 O5A 1.975(11) . ?
Li1 C13A 2.709(7) 3_666 ?
Li2 O4A 2.03(2) . ?
Li2 O5A 1.883(11) . ?
O4A C7A 1.31(2) . ?
O5A C13A 1.261(12) . ?
O6A Bi1A 2.331(3) 3_666 ?
O6A C18A 1.291(6) . ?
O1A C1A 1.271(7) . ?
O2A C1A 1.247(5) . ?
O3A C7A 1.284(10) . ?
C15A H15D 0.9900 . ?
C15A H15E 0.9900 . ?
C15A C14A 1.532(6) . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C16A C14A 1.527(6) . ?
C14A C13A 1.541(7) . ?
C14A C17A 1.527(16) . ?
C13A Li1 2.709(7) 3_666 ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C12A C11A 1.526(9) . ?
C17A H17C 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C22A C21A 1.613(15) . ?
C21A H21D 0.9900 . ?
C21A H21E 0.9900 . ?
C21A C19A 1.479(14) . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C20A C19A 1.516(8) . ?
C19A C18A 1.542(7) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C5A C2A 1.523(7) . ?
C5A C6A 1.498(9) . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C4A C2A 1.547(7) . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C3A C2A 1.536(7) . ?
C2A C1A 1.520(6) . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C11A C8A 1.534(8) . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C10A C8A 1.567(11) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C9A C8A 1.514(8) . ?
C7A C8A 1.549(11) . ?

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 55.63(10) . . ?
O1 Bi1 O5 81.11(14) . . ?
O1 Bi1 O7 76.61(8) . 3_666 ?
O1 Bi1 C1 27.88(10) . . ?
O1 Bi1 Li1 146.53(8) . . ?
O1 Bi1 Li2 136.06(10) . . ?
O2 Bi1 O5 94.50(11) . . ?
O2 Bi1 C1 27.75(7) . . ?
O2 Bi1 Li1 106.69(7) . . ?
O2 Bi1 Li2 148.01(7) . . ?
O3 Bi1 O1 73.38(9) . . ?
O3 Bi1 O2 127.25(6) . . ?
O3 Bi1 O5 89.78(14) . . ?
O3 Bi1 O7 78.15(6) . 3_666 ?
O3 Bi1 C1 100.46(7) . . ?
O3 Bi1 Li1 124.32(6) . . ?
O3 Bi1 Li2 79.20(6) . . ?
O5 Bi1 C1 87.57(11) . . ?
O5 Bi1 Li1 71.67(14) . . ?
O5 Bi1 Li2 64.94(11) . . ?
O7 Bi1 O2 77.93(8) 3_666 . ?
O7 Bi1 O5 156.90(14) 3_666 . ?
O7 Bi1 C1 75.56(8) 3_666 . ?
O7 Bi1 Li1 131.35(7) 3_666 . ?
O7 Bi1 Li2 130.19(7) 3_666 . ?
C1 Bi1 Li1 129.30(7) . . ?
C1 Bi1 Li2 152.48(8) . . ?
Li1 Bi1 Li2 45.21(7) . . ?
O3 Bi1A O9 160.18(6) . 3_666 ?
O3 Bi1A Li1 125.71(7) . . ?
O3 Bi1A Li2 79.07(6) . . ?
O3 Bi1A O2A 128.81(9) . . ?
O3 Bi1A C1A 101.26(10) . . ?
O3 Bi1A C7A 101.7(2) . . ?
O9 Bi1A Li1 35.30(6) 3_666 . ?
O9 Bi1A Li2 82.61(6) 3_666 . ?
O9 Bi1A C1A 97.74(9) 3_666 . ?
O9 Bi1A C7A 74.1(2) 3_666 . ?
Li1 Bi1A Li2 47.36(7) . . ?
O6A Bi1A O3 84.92(12) 3_666 . ?
O6A Bi1A O9 104.59(11) 3_666 3_666 ?
O6A Bi1A Li1 127.89(10) 3_666 . ?
O6A Bi1A Li2 139.59(12) 3_666 . ?
O6A Bi1A O2A 81.25(14) 3_666 . ?
O6A Bi1A C1A 78.27(13) 3_666 . ?
O6A Bi1A C7A 163.62(19) 3_666 . ?
O1A Bi1A O3 73.21(14) . . ?
O1A Bi1A O9 125.59(13) . 3_666 ?
O1A Bi1A Li1 146.44(11) . . ?
O1A Bi1A Li2 131.80(14) . . ?
O1A Bi1A O6A 76.26(13) . 3_666 ?
O1A Bi1A O2A 55.66(15) . . ?
O1A Bi1A C1A 28.05(16) . . ?
O1A Bi1A C7A 91.2(2) . . ?
O2A Bi1A O9 70.51(8) . 3_666 ?
O2A Bi1A Li1 100.95(9) . . ?
O2A Bi1A Li2 136.74(9) . . ?
O2A Bi1A C1A 27.64(11) . . ?
O2A Bi1A C7A 82.99(18) . . ?
O3A Bi1A O3 96.0(3) . . ?
O3A Bi1A O9 87.7(3) . 3_666 ?
O3A Bi1A Li1 83.2(3) . . ?
O3A Bi1A Li2 78.71(17) . . ?
O3A Bi1A O6A 140.2(2) . 3_666 ?
O3A Bi1A O1A 66.2(2) . . ?
O3A Bi1A O2A 67.28(18) . . ?
O3A Bi1A C1A 62.49(18) . . ?
O3A Bi1A C7A 25.1(3) . . ?
C1A Bi1A Li1 124.65(10) . . ?
C1A Bi1A Li2 141.10(10) . . ?
C1A Bi1A C7A 85.69(19) . . ?
C7A Bi1A Li1 59.9(2) . . ?
C7A Bi1A Li2 56.79(17) . . ?
C1 O1 Bi1 96.1(2) . . ?
C1 O2 Bi1 88.83(15) . . ?
C7 O3 Bi1 111.52(11) . . ?
C7 O3 Bi1A 107.85(11) . . ?
C7 O4 Li2 172.47(16) . . ?
C13 O5 Bi1 116.6(5) . . ?
C13 O6 Li1 139.6(7) . . ?
C13 O6 Li2 117.9(9) . . ?
Li2 O6 Li1 86.5(4) . . ?
C19 O7 Bi1 103.45(19) . 3_666 ?
C19 O8 Li1 161.02(18) . . ?
C18A O8 Li1 148.9(3) . . ?
C25 O9 Li1 136.7(2) . 3_666 ?
Li1 O9 Bi1A 91.07(10) 3_666 3_666 ?
C13A O9 Bi1A 143.7(2) . 3_666 ?
C13A O9 Li1 115.5(3) . 3_666 ?
C25 O10 Li1 119.2(5) . . ?
C25 O10 Li2 150.0(5) . . ?
Li2 O10 Li1 90.1(3) . . ?
C31 N1 Li2 170.71(19) . . ?
O1 C1 Bi1 56.04(19) . . ?
O1 C1 C2 120.0(3) . . ?
O2 C1 Bi1 63.42(14) . . ?
O2 C1 O1 119.5(3) . . ?
O2 C1 C2 120.6(2) . . ?
C2 C1 Bi1 176.0(2) . . ?
C1 C2 C4 110.8(3) . . ?
C1 C2 C5 107.2(2) . . ?
C3 C2 C1 108.4(3) . . ?
C3 C2 C4 109.6(3) . . ?
C3 C2 C5 109.6(3) . . ?
C4 C2 C5 111.3(3) . . ?
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 . . ?
C2 C5 H5A 108.8 . . ?
C2 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
C6 C5 C2 113.9(3) . . ?
C6 C5 H5A 108.8 . . ?
C6 C5 H5B 108.8 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O3 C7 C8 117.30(15) . . ?
O4 C7 O3 122.20(16) . . ?
O4 C7 C8 120.44(15) . . ?
C7 C8 C9 105.47(15) . . ?
C7 C8 C10 109.79(16) . . ?
C7 C8 C11 111.72(14) . . ?
C10 C8 C9 110.21(18) . . ?
C10 C8 C11 111.22(16) . . ?
C11 C8 C9 108.26(16) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 108.4 . . ?
C8 C11 H11B 108.4 . . ?
H11A C11 H11B 107.4 . . ?
C12 C11 C8 115.67(16) . . ?
C12 C11 H11A 108.4 . . ?
C12 C11 H11B 108.4 . . ?
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 . . ?
O5 C13 C14 116.3(6) . . ?
O5 C13 Li2 108.7(5) . . ?
O6 C13 O5 125.8(7) . . ?
O6 C13 C14 117.9(6) . . ?
O6 C13 Li2 39.0(7) . . ?
C14 C13 Li2 119.7(3) . . ?
C13 C14 C15 103.5(5) . . ?
C13 C14 C17 110.4(4) . . ?
C16 C14 C13 110.6(4) . . ?
C16 C14 C15 112.6(5) . . ?
C16 C14 C17 111.9(4) . . ?
C17 C14 C15 107.5(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 108.6 . . ?
C14 C17 H17B 108.6 . . ?
H17A C17 H17B 107.6 . . ?
C18 C17 C14 114.5(3) . . ?
C18 C17 H17A 108.6 . . ?
C18 C17 H17B 108.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O7 C19 O8 121.4(3) . . ?
O7 C19 C20 119.2(3) . . ?
O8 C19 C20 119.3(3) . . ?
C19 C20 C21 107.2(3) . . ?
C19 C20 C23 107.7(3) . . ?
C21 C20 C23 107.5(3) . . ?
C22 C20 C19 110.9(3) . . ?
C22 C20 C21 111.6(4) . . ?
C22 C20 C23 111.7(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.1 . . ?
C20 C23 H23B 109.1 . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 C20 112.3(3) . . ?
C24 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24D C24 H24E 109.5 . . ?
H24D C24 H24F 109.5 . . ?
H24E C24 H24F 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C19A C24 H24D 109.5 . . ?
C19A C24 H24E 109.5 . . ?
C19A C24 H24F 109.5 . . ?
O9 C25 C26 120.2(3) . . ?
O10 C25 O9 122.3(4) . . ?
O10 C25 C26 117.1(4) . . ?
C25 C26 C27 109.6(2) . . ?
C28 C26 C25 111.3(2) . . ?
C28 C26 C27 107.1(2) . . ?
C28 C26 C29 111.8(2) . . ?
C29 C26 C25 108.1(2) . . ?
C29 C26 C27 108.9(2) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
H27D C27 H27E 109.5 . . ?
H27D C27 H27F 109.5 . . ?
H27E C27 H27F 109.5 . . ?
C15A C27 H27D 109.5 . . ?
C15A C27 H27E 109.5 . . ?
C15A C27 H27F 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 108.4 . . ?
C26 C29 H29B 108.4 . . ?
H29A C29 H29B 107.4 . . ?
C30 C29 C26 115.7(5) . . ?
C30 C29 H29A 108.4 . . ?
C30 C29 H29B 108.4 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N1 C31 C32 177.8(3) . . ?
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 . . ?
Bi1A Li1 Li1 71.43(10) . 3_666 ?
O6 Li1 Bi1 68.5(3) . . ?
O6 Li1 Li1 136.1(3) . 3_666 ?
O6 Li1 Li2 46.3(4) . . ?
O8 Li1 Bi1 163.06(13) . . ?
O8 Li1 Bi1A 164.37(14) . . ?
O8 Li1 O6 128.2(3) . . ?
O8 Li1 O9 112.98(15) . 3_666 ?
O8 Li1 O10 100.64(19) . . ?
O8 Li1 Li1 95.16(13) . 3_666 ?
O8 Li1 Li2 123.47(16) . . ?
O8 Li1 O4A 135.7(4) . . ?
O8 Li1 O5A 111.1(3) . . ?
O8 Li1 C13A 88.92(16) . 3_666 ?
O9 Li1 Bi1 55.07(8) 3_666 . ?
O9 Li1 Bi1A 53.63(8) 3_666 . ?
O9 Li1 O6 101.7(3) 3_666 . ?
O9 Li1 O10 123.51(19) 3_666 . ?
O9 Li1 Li1 59.69(10) 3_666 3_666 ?
O9 Li1 Li2 123.30(15) 3_666 . ?
O9 Li1 O4A 94.5(4) 3_666 . ?
O9 Li1 O5A 112.1(2) 3_666 . ?
O9 Li1 C13A 24.94(14) 3_666 3_666 ?
O10 Li1 Bi1 80.27(15) . . ?
O10 Li1 O6 90.0(4) . . ?
O10 Li1 Li1 73.77(19) . 3_666 ?
O10 Li1 Li2 43.8(2) . . ?
Li1 Li1 Bi1 68.68(9) 3_666 . ?
Li2 Li1 Bi1 68.66(9) . . ?
Li2 Li1 Bi1A 69.76(9) . . ?
Li2 Li1 Li1 107.73(14) . 3_666 ?
O4A Li1 Bi1A 58.5(4) . . ?
O4A Li1 Li1 129.0(4) . 3_666 ?
O4A Li1 Li2 47.9(6) . . ?
O4A Li1 C13A 117.9(5) . 3_666 ?
O5A Li1 Bi1A 71.9(2) . . ?
O5A Li1 Li1 67.5(3) . 3_666 ?
O5A Li1 Li2 43.5(3) . . ?
O5A Li1 O4A 87.5(7) . . ?
O5A Li1 C13A 118.5(3) . 3_666 ?
C13A Li1 Bi1A 76.63(14) 3_666 . ?
C13A Li1 Li1 52.76(15) 3_666 3_666 ?
C13A Li1 Li2 145.62(18) 3_666 . ?
O4 Li2 Bi1 54.50(9) . . ?
O4 Li2 Bi1A 58.05(9) . . ?
O4 Li2 O6 105.5(3) . . ?
O4 Li2 O10 114.4(2) . . ?
O4 Li2 N1 116.76(16) . . ?
O4 Li2 C13 85.0(2) . . ?
O4 Li2 Li1 120.57(15) . . ?
O4 Li2 O4A 99.1(5) . . ?
O4 Li2 O5A 102.8(3) . . ?
O6 Li2 Bi1 67.1(2) . . ?
O6 Li2 N1 105.4(3) . . ?
O6 Li2 C13 23.1(4) . . ?
O6 Li2 Li1 47.3(4) . . ?
O10 Li2 Bi1 79.39(14) . . ?
O10 Li2 O6 93.4(4) . . ?
O10 Li2 N1 117.19(19) . . ?
O10 Li2 C13 112.1(3) . . ?
O10 Li2 Li1 46.2(2) . . ?
N1 Li2 Bi1 162.80(14) . . ?
N1 Li2 Bi1A 160.71(14) . . ?
N1 Li2 C13 106.28(18) . . ?
N1 Li2 Li1 121.08(15) . . ?
N1 Li2 O4A 112.8(4) . . ?
C13 Li2 Bi1 60.46(15) . . ?
Li1 Li2 Bi1 66.13(9) . . ?
Li1 Li2 Bi1A 62.88(9) . . ?
Li1 Li2 C13 67.35(17) . . ?
O4A Li2 Bi1A 54.3(4) . . ?
O4A Li2 Li1 46.5(6) . . ?
O5A Li2 Bi1A 68.0(2) . . ?
O5A Li2 N1 129.6(2) . . ?
O5A Li2 Li1 46.3(3) . . ?
O5A Li2 O4A 88.8(6) . . ?
Li1 O4A Li2 85.6(8) . . ?
C7A O4A Li1 137.5(13) . . ?
C7A O4A Li2 130.9(16) . . ?
Li2 O5A Li1 90.2(5) . . ?
C13A O5A Li1 121.3(8) . . ?
C13A O5A Li2 147.5(8) . . ?
C18A O6A Bi1A 107.3(3) . 3_666 ?
C1A O1A Bi1A 96.4(3) . . ?
C1A O2A Bi1A 88.3(2) . . ?
C7A O3A Bi1A 111.6(7) . . ?
C27 C15A H15D 109.2 . . ?
C27 C15A H15E 109.2 . . ?
C27 C15A C14A 112.2(4) . . ?
H15D C15A H15E 107.9 . . ?
C14A C15A H15D 109.2 . . ?
C14A C15A H15E 109.2 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C14A C16A H16D 109.5 . . ?
C14A C16A H16E 109.5 . . ?
C14A C16A H16F 109.5 . . ?
C15A C14A C13A 109.9(4) . . ?
C16A C14A C15A 111.8(4) . . ?
C16A C14A C13A 110.4(4) . . ?
C16A C14A C17A 108.7(5) . . ?
C17A C14A C15A 109.2(6) . . ?
C17A C14A C13A 106.6(6) . . ?
O9 C13A Li1 39.53(19) . 3_666 ?
O9 C13A C14A 119.9(5) . . ?
O5A C13A O9 121.8(7) . . ?
O5A C13A Li1 105.9(5) . 3_666 ?
O5A C13A C14A 118.1(7) . . ?
C14A C13A Li1 125.1(3) . 3_666 ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C11A C12A H12D 109.5 . . ?
C11A C12A H12E 109.5 . . ?
C11A C12A H12F 109.5 . . ?
C14A C17A H17C 109.5 . . ?
C14A C17A H17D 109.5 . . ?
C14A C17A H17E 109.5 . . ?
H17C C17A H17D 109.5 . . ?
H17C C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C21A C22A H22D 109.5 . . ?
C21A C22A H22E 109.5 . . ?
C21A C22A H22F 109.5 . . ?
C22A C21A H21D 110.1 . . ?
C22A C21A H21E 110.1 . . ?
H21D C21A H21E 108.5 . . ?
C19A C21A C22A 107.8(10) . . ?
C19A C21A H21D 110.1 . . ?
C19A C21A H21E 110.1 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C19A C20A H20A 109.5 . . ?
C19A C20A H20B 109.5 . . ?
C19A C20A H20C 109.5 . . ?
C21A C19A C24 107.8(7) . . ?
C21A C19A C20A 113.5(8) . . ?
C21A C19A C18A 112.2(8) . . ?
C20A C19A C24 102.9(6) . . ?
C20A C19A C18A 109.9(5) . . ?
C18A C19A C24 110.2(5) . . ?
O8 C18A O6A 123.0(4) . . ?
O8 C18A C19A 121.4(4) . . ?
O6A C18A C19A 115.5(4) . . ?
H5AA C5A H5AB 107.6 . . ?
C2A C5A H5AA 108.7 . . ?
C2A C5A H5AB 108.7 . . ?
C6A C5A H5AA 108.7 . . ?
C6A C5A H5AB 108.7 . . ?
C6A C5A C2A 114.3(5) . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C2A C4A H4AA 109.5 . . ?
C2A C4A H4AB 109.5 . . ?
C2A C4A H4AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C2A C3A H3AA 109.5 . . ?
C2A C3A H3AB 109.5 . . ?
C2A C3A H3AC 109.5 . . ?
C5A C2A C4A 109.6(4) . . ?
C5A C2A C3A 112.4(4) . . ?
C3A C2A C4A 109.5(4) . . ?
C1A C2A C5A 108.3(4) . . ?
C1A C2A C4A 106.5(4) . . ?
C1A C2A C3A 110.4(4) . . ?
O1A C1A Bi1A 55.5(3) . . ?
O1A C1A C2A 118.2(4) . . ?
O2A C1A Bi1A 64.0(2) . . ?
O2A C1A O1A 119.5(4) . . ?
O2A C1A C2A 122.4(4) . . ?
C2A C1A Bi1A 172.7(3) . . ?
C5A C6A H6AA 109.5 . . ?
C5A C6A H6AB 109.5 . . ?
C5A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C12A C11A H11C 108.7 . . ?
C12A C11A H11D 108.7 . . ?
C12A C11A C8A 114.2(5) . . ?
H11C C11A H11D 107.6 . . ?
C8A C11A H11C 108.7 . . ?
C8A C11A H11D 108.7 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C8A C10A H10D 109.5 . . ?
C8A C10A H10E 109.5 . . ?
C8A C10A H10F 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C8A C9A H9AA 109.5 . . ?
C8A C9A H9AB 109.5 . . ?
C8A C9A H9AC 109.5 . . ?
O4A C7A Bi1A 77.4(7) . . ?
O4A C7A C8A 121.7(9) . . ?
O3A C7A Bi1A 43.3(5) . . ?
O3A C7A O4A 120.7(11) . . ?
O3A C7A C8A 117.4(8) . . ?
C8A C7A Bi1A 160.5(6) . . ?
C11A C8A C10A 106.1(5) . . ?
C11A C8A C7A 111.4(6) . . ?
C9A C8A C11A 113.1(5) . . ?
C9A C8A C10A 110.6(6) . . ?
C9A C8A C7A 110.4(5) . . ?
C7A C8A C10A 104.8(6) . . ?

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

data_p21c
_database_code_depnum_ccdc_archive 'CCDC 2057619'
loop_
_audit_author_name
_audit_author_address
'Lukas Friedrich Berto Wilm'
;Westfalische Wilhelms Universitat Munster
Germany
;
_audit_update_record             
;
2021-01-20 deposited with the CCDC.	2021-03-22 downloaded from the CCDC.
;
_audit_creation_date             2018-01-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_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
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

_cell_length_a                   24.0601(12)
_cell_length_b                   18.8535(9)
_cell_length_c                   22.3563(12)
_cell_angle_alpha                90
_cell_angle_beta                 92.989(3)
_cell_angle_gamma                90
_cell_volume                     10127.4(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9510
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.59
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.236
_shelx_estimated_absorpt_T_min   0.225
_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_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                24427
_reflns_number_total             28447
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_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)
;
_refine_diff_density_max         1.904
_refine_diff_density_min         -1.627
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0298
_refine_ls_restrained_S_all      1.031
_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
_refine_special_details          
;
 ?
;
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.04374(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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 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) . ?

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) . . ?

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

data_p21c_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2057620'
loop_
_audit_author_name
_audit_author_address
'Lukas Friedrich Berto Wilm'
;Westfalische Wilhelms Universitat Munster
Germany
;
_audit_update_record             
;
2021-01-20 deposited with the CCDC.	2021-03-22 downloaded from the CCDC.
;
_audit_creation_date             2018-02-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C52 H58 Bi Li2 N O10)'
_chemical_formula_sum            'C104 H116 Bi2 Li4 N2 O20'
_chemical_formula_weight         2159.70
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

_cell_length_a                   24.7978(8)
_cell_length_b                   16.4792(5)
_cell_length_c                   24.6871(8)
_cell_angle_alpha                90
_cell_angle_beta                 103.6240(10)
_cell_angle_gamma                90
_cell_volume                     9804.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9784
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.593
_cell_measurement_theta_min      2.405
_shelx_estimated_absorpt_T_max   0.592
_shelx_estimated_absorpt_T_min   0.474
_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_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                22700
_reflns_number_total             27497
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         1.264
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0235
_refine_ls_restrained_S_all      1.015
_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
_refine_special_details          
;
 ?
;
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.50055(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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 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 ?

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 . ?

_olex2_submission_special_instructions 'No special instructions were received'
