# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_bimsla-sr
_audit_block_doi                 10.5517/ccz5xst
#TrackingRef 'bimsla-sr.cif'


#alpha-NOTT-220-solv

_database_code_depnum_ccdc_archive 'CCDC 899427'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/chem.201304799 2014
_audit_update_record             
;
2012-09-01 deposited with the CCDC.	2022-08-03 downloaded from the CCDC.
;

_refine_special_details          
;
Global rigid bond and similarity restraints were applied.
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.190 -0.006 0.381 2096 1470 '14(C3 H7 N O), 12(H2 O)'
_platon_squeeze_details          
;
Approximately 50% of the unit cell volume comprises a large region of
disordered solvent which could not be modelled as discrete atomic sites.
We employed PLATON SQUEEZE to calculate the contribution to the diffraction
from the solvent region and thereby produced a set of solvent-free diffraction
intensities. SQUEEZE estimated a total count of 181 electrons per unit cell,
which were assigned to be 14 DMF and 12 water molecules per unit cell.
The final formula was calculated from TGA combined with elemental analysis data.
;

_vrf_CHEMW03_I                   
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: Due to PLATON SQUEEZE use.
;

_audit_creation_method           SHELXL-2012
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H26 Bi4 N7 O28, 7(C3 H7 N O), 6(H2 O)'
_chemical_formula_sum            'C69 H87 Bi4 N7 O41'
_chemical_formula_weight         2506.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   19.567(6)
_cell_length_b                   9.869(3)
_cell_length_c                   22.135(6)
_cell_angle_alpha                90
_cell_angle_beta                 104.807(7)
_cell_angle_gamma                90
_cell_volume                     4132(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2566
_cell_measurement_theta_min      3.2
_cell_measurement_theta_max      27.3

_exptl_crystal_description       chip
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.014
_exptl_crystal_F_000             2420
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    8.591
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.460
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'Jacobson, R. (1998). Private communication'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_source                   'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_specimen_support Mitegen
_diffrn_detector                 CCD
_diffrn_measurement_device       
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            18307
_diffrn_reflns_sigmaI/netI       0.2397
_diffrn_reflns_av_R_equivalents  0.1069
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.983
_diffrn_reflns_theta_max         27.478
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             9298
_reflns_number_gt                3506
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
The reflections were merged according to the crystal class
for structure refinement and the calculation of statistics.
_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.
;

_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r13 (Rigaku, 2011)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r13 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r13 (Rigaku, 2011)
;
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  
'enCIFer (Allen et al., 2004); PLATON (Spek, 2009)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
w=1/[σ²(Fo²)+(0.0745P)²]
where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9298
_refine_ls_number_parameters     363
_refine_ls_number_restraints     343
_refine_ls_R_factor_all          0.1683
_refine_ls_R_factor_gt           0.0745
_refine_ls_wR_factor_ref         0.1846
_refine_ls_wR_factor_gt          0.1569
_refine_ls_goodness_of_fit_ref   0.802
_refine_ls_restrained_S_all      0.792
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.83226(3) 0.04809(7) 0.43248(3) 0.02788(19) Uani 1 1 d DU . .
Bi2 Bi 0.34396(3) 1.04892(7) 0.20743(3) 0.0281(2) Uani 1 1 d DU . .
O1 O 0.4221(5) 0.9081(10) 0.2746(6) 0.0304(19) Uani 1 1 d DU . .
O2 O 0.3224(5) 0.7983(10) 0.2300(6) 0.036(2) Uani 1 1 d DU . .
O3 O 0.3245(5) 0.2937(10) 0.2307(6) 0.034(2) Uani 1 1 d DU . .
O4 O 0.4223(5) 0.1873(10) 0.2783(6) 0.031(2) Uani 1 1 d DU . .
O5 O 0.7252(5) 0.1932(10) 0.4054(6) 0.0352(19) Uani 1 1 d DU . .
O6 O 0.8235(6) 0.2937(10) 0.4547(6) 0.0396(19) Uani 1 1 d DU . .
O7 O 0.7213(5) 0.9103(10) 0.4055(6) 0.036(2) Uani 1 1 d DU . .
O8 O 0.8170(5) 0.8019(10) 0.4536(7) 0.041(2) Uani 1 1 d DU . .
O9 O 0.8008(5) 0.0531(12) 0.5248(6) 0.0389(15) Uani 1 1 d DU . .
O10 O 0.9161(5) 0.0457(13) 0.5340(6) 0.0397(16) Uani 1 1 d DU . .
O11 O 0.7141(5) -0.0449(11) 0.7142(5) 0.0302(19) Uani 1 1 d DU . .
O12 O 0.7909(5) -0.0505(12) 0.8068(5) 0.0351(18) Uani 1 1 d DU . .
O13 O 0.9325(7) -0.1054(13) 0.4153(7) 0.067(4) Uani 1 1 d DU . .
H13A H 0.9244 -0.1436 0.3723 0.100 Uiso 1 1 d RD . .
H13B H 0.9434 -0.1889 0.4426 0.100 Uiso 1 1 d RD . .
O14 O 0.4456(7) 1.0628(19) 0.1573(8) 0.095(6) Uani 1 1 d DU . .
H14A H 0.4308 1.0856 0.1159 0.143 Uiso 1 1 d RD . .
H14B H 0.4685 0.9816 0.1595 0.143 Uiso 1 1 d RD . .
C1 C 0.3849(8) 0.7959(15) 0.2665(9) 0.0342(18) Uani 1 1 d DU . .
C2 C 0.4199(8) 0.6674(15) 0.2904(9) 0.0319(17) Uani 1 1 d DU . .
C3 C 0.3851(7) 0.5470(16) 0.2751(8) 0.0329(18) Uani 1 1 d DU . .
H3 H 0.3369 0.5463 0.2522 0.039 Uiso 1 1 calc RD . .
C4 C 0.4213(8) 0.4231(14) 0.2934(9) 0.0322(17) Uani 1 1 d DU . .
C5 C 0.3852(8) 0.2990(15) 0.2664(9) 0.0322(18) Uani 1 1 d DU . .
C6 C 0.4893(8) 0.4275(15) 0.3298(9) 0.0326(19) Uani 1 1 d DU . .
H6 H 0.5122 0.3442 0.3438 0.039 Uiso 1 1 calc RD . .
C7 C 0.5262(8) 0.5450(16) 0.3473(8) 0.0328(17) Uani 1 1 d DU . .
C8 C 0.6055(7) 0.5458(16) 0.3804(9) 0.0336(16) Uani 1 1 d DU . .
C9 C 0.6451(8) 0.4274(15) 0.3896(9) 0.0349(18) Uani 1 1 d DU . .
H9 H 0.6227 0.3435 0.3756 0.042 Uiso 1 1 calc RD . .
C10 C 0.7146(8) 0.4295(15) 0.4180(9) 0.0340(16) Uani 1 1 d DU . .
C11 C 0.7568(8) 0.2986(16) 0.4279(10) 0.0363(18) Uani 1 1 d DU . .
C12 C 0.7514(7) 0.5536(16) 0.4327(8) 0.0334(18) Uani 1 1 d DU . .
H12 H 0.8009 0.5541 0.4510 0.040 Uiso 1 1 calc RD . .
C13 C 0.7151(8) 0.6716(16) 0.4202(9) 0.0345(17) Uani 1 1 d DU . .
C14 C 0.7506(8) 0.8017(15) 0.4239(10) 0.0366(19) Uani 1 1 d DU . .
C15 C 0.6398(8) 0.6735(15) 0.3948(9) 0.0335(18) Uani 1 1 d DU . .
H15 H 0.6140 0.7561 0.3879 0.040 Uiso 1 1 calc RD . .
C16 C 0.4879(8) 0.6699(15) 0.3273(9) 0.0323(19) Uani 1 1 d DU . .
H16 H 0.5102 0.7545 0.3399 0.039 Uiso 1 1 calc RD . .
C17 C 0.8638(7) 0.044(2) 0.5589(9) 0.0386(15) Uani 1 1 d DU . .
C18 C 0.8777(8) 0.0225(19) 0.6270(9) 0.0377(15) Uani 1 1 d DU . .
C19 C 0.8231(8) 0.0051(17) 0.6575(9) 0.0367(17) Uani 1 1 d DU . .
H19 H 0.7754 0.0055 0.6333 0.044 Uiso 1 1 calc RD . .
C20 C 0.8367(8) -0.0121(18) 0.7204(9) 0.0359(15) Uani 1 1 d DU . .
C21 C 0.7770(7) -0.0385(19) 0.7492(8) 0.0327(16) Uani 1 1 d DU . .
C22 C 0.9050(7) -0.0180(18) 0.7557(9) 0.0357(18) Uani 1 1 d DU . .
H22 H 0.9142 -0.0360 0.7992 0.043 Uiso 1 1 calc RD . .
C23 C 0.9614(8) 0.0020(19) 0.7292(8) 0.0361(18) Uani 1 1 d DU . .
C24 C 0.9471(8) 0.0235(18) 0.6657(8) 0.0357(18) Uani 1 1 d DU . .
H24 H 0.9853 0.0394 0.6474 0.043 Uiso 1 1 calc RD . .


_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 O9 2.280(12) . ?
Bi1 O10 2.420(11) . ?
Bi1 O5 2.481(10) . ?
Bi1 O6 2.488(11) . ?
Bi1 O7 2.502(10) 1_545 ?
Bi1 O8 2.506(10) 1_545 ?
Bi1 O13 2.582(12) . ?
Bi1 O12 2.691(11) 4 ?
Bi1 C17 2.706(19) . ?
Bi1 C11 2.868(16) . ?
Bi2 O11 2.304(11) 3_666 ?
Bi2 O1 2.306(10) . ?
Bi2 O4 2.335(10) 1_565 ?
Bi2 O14 2.517(13) . ?
Bi2 O3 2.519(10) 1_565 ?
Bi2 O12 2.575(9) 3_666 ?
Bi2 O2 2.579(10) . ?
Bi2 C21 2.774(16) 3_666 ?
Bi2 C5 2.812(16) 1_565 ?
Bi2 C1 2.837(16) . ?
O1 C1 1.312(17) . ?
O2 C1 1.282(17) . ?
O3 C5 1.248(17) . ?
O3 Bi2 2.519(10) 1_545 ?
O4 C5 1.309(17) . ?
O4 Bi2 2.335(10) 1_545 ?
O5 C11 1.246(17) . ?
O6 C11 1.290(17) . ?
O7 C14 1.235(17) . ?
O7 Bi1 2.502(10) 1_565 ?
O8 C14 1.298(17) . ?
O8 Bi1 2.506(10) 1_565 ?
O9 C17 1.274(17) . ?
O10 C17 1.280(18) . ?
O11 C21 1.278(16) . ?
O11 Bi2 2.304(11) 3_666 ?
O12 C21 1.240(19) . ?
O12 Bi2 2.576(9) 3_666 ?
O12 Bi1 2.691(11) 4_556 ?
O13 H13A 0.9979 . ?
O13 H13B 1.0112 . ?
O14 H14A 0.9153 . ?
O14 H14B 0.9135 . ?
C1 C2 1.47(2) . ?
C2 C3 1.37(2) . ?
C2 C16 1.373(19) . ?
C3 C4 1.42(2) . ?
C3 H3 0.9500 . ?
C4 C6 1.368(19) . ?
C4 C5 1.46(2) . ?
C5 Bi2 2.812(16) 1_545 ?
C6 C7 1.369(19) . ?
C6 H6 0.9500 . ?
C7 C16 1.45(2) . ?
C7 C8 1.538(18) . ?
C8 C9 1.39(2) . ?
C8 C15 1.42(2) . ?
C9 C10 1.345(19) . ?
C9 H9 0.9500 . ?
C10 C12 1.42(2) . ?
C10 C11 1.52(2) . ?
C12 C13 1.35(2) . ?
C12 H12 0.9500 . ?
C13 C15 1.438(19) . ?
C13 C14 1.45(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.48(2) . ?
C18 C24 1.408(19) . ?
C18 C19 1.41(2) . ?
C19 C20 1.36(2) . ?
C19 H19 0.9500 . ?
C20 C22 1.367(19) . ?
C20 C21 1.49(2) . ?
C21 Bi2 2.774(16) 3_666 ?
C22 C23 1.39(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.38(2) . ?
C23 C23 1.56(3) 2_756 ?
C24 H24 0.9500 . ?

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
O9 Bi1 O10 56.1(4) . . ?
O9 Bi1 O5 78.4(4) . . ?
O10 Bi1 O5 124.1(4) . . ?
O9 Bi1 O6 75.8(5) . . ?
O10 Bi1 O6 83.7(4) . . ?
O5 Bi1 O6 52.3(3) . . ?
O9 Bi1 O7 79.0(4) . 1_545 ?
O10 Bi1 O7 123.9(4) . 1_545 ?
O5 Bi1 O7 68.2(3) . 1_545 ?
O6 Bi1 O7 118.5(3) . 1_545 ?
O9 Bi1 O8 77.4(5) . 1_545 ?
O10 Bi1 O8 84.4(4) . 1_545 ?
O5 Bi1 O8 118.1(3) . 1_545 ?
O6 Bi1 O8 152.9(4) . 1_545 ?
O7 Bi1 O8 51.7(3) 1_545 1_545 ?
O9 Bi1 O13 122.2(4) . . ?
O10 Bi1 O13 76.7(5) . . ?
O5 Bi1 O13 158.3(5) . . ?
O6 Bi1 O13 133.9(4) . . ?
O7 Bi1 O13 107.0(4) 1_545 . ?
O8 Bi1 O13 65.8(4) 1_545 . ?
O9 Bi1 O12 147.9(3) . 4 ?
O10 Bi1 O12 156.0(3) . 4 ?
O5 Bi1 O12 74.5(4) . 4 ?
O6 Bi1 O12 100.3(4) . 4 ?
O7 Bi1 O12 75.2(4) 1_545 4 ?
O8 Bi1 O12 100.5(4) 1_545 4 ?
O13 Bi1 O12 83.8(4) . 4 ?
O9 Bi1 C17 28.0(4) . . ?
O10 Bi1 C17 28.2(4) . . ?
O5 Bi1 C17 102.4(5) . . ?
O6 Bi1 C17 79.6(5) . . ?
O7 Bi1 C17 101.1(5) 1_545 . ?
O8 Bi1 C17 78.4(5) 1_545 . ?
O13 Bi1 C17 99.3(5) . . ?
O12 Bi1 C17 175.8(4) 4 . ?
O9 Bi1 C11 76.0(5) . . ?
O10 Bi1 C11 105.2(5) . . ?
O5 Bi1 C11 25.7(4) . . ?
O6 Bi1 C11 26.7(4) . . ?
O7 Bi1 C11 93.0(4) 1_545 . ?
O8 Bi1 C11 139.2(4) 1_545 . ?
O13 Bi1 C11 154.7(5) . . ?
O12 Bi1 C11 86.5(5) 4 . ?
C17 Bi1 C11 91.7(6) . . ?
O11 Bi2 O1 82.9(4) 3_666 . ?
O11 Bi2 O4 82.5(4) 3_666 1_565 ?
O1 Bi2 O4 72.9(3) . 1_565 ?
O11 Bi2 O14 158.5(4) 3_666 . ?
O1 Bi2 O14 81.3(5) . . ?
O4 Bi2 O14 78.9(5) 1_565 . ?
O11 Bi2 O3 74.6(4) 3_666 1_565 ?
O1 Bi2 O3 123.8(4) . 1_565 ?
O4 Bi2 O3 53.8(3) 1_565 1_565 ?
O14 Bi2 O3 102.4(5) . 1_565 ?
O11 Bi2 O12 53.5(3) 3_666 3_666 ?
O1 Bi2 O12 124.9(4) . 3_666 ?
O4 Bi2 O12 123.7(4) 1_565 3_666 ?
O14 Bi2 O12 147.8(4) . 3_666 ?
O3 Bi2 O12 79.4(4) 1_565 3_666 ?
O11 Bi2 O2 72.6(4) 3_666 . ?
O1 Bi2 O2 53.9(3) . . ?
O4 Bi2 O2 122.9(4) 1_565 . ?
O14 Bi2 O2 108.9(5) . . ?
O3 Bi2 O2 147.1(4) 1_565 . ?
O12 Bi2 O2 79.4(4) 3_666 . ?
O11 Bi2 C21 27.2(4) 3_666 3_666 ?
O1 Bi2 C21 103.8(5) . 3_666 ?
O4 Bi2 C21 105.1(5) 1_565 3_666 ?
O14 Bi2 C21 174.2(5) . 3_666 ?
O3 Bi2 C21 77.2(5) 1_565 3_666 ?
O12 Bi2 C21 26.5(4) 3_666 3_666 ?
O2 Bi2 C21 72.6(5) . 3_666 ?
O11 Bi2 C5 78.7(5) 3_666 1_565 ?
O1 Bi2 C5 99.5(4) . 1_565 ?
O4 Bi2 C5 27.5(4) 1_565 1_565 ?
O14 Bi2 C5 89.5(6) . 1_565 ?
O3 Bi2 C5 26.4(4) 1_565 1_565 ?
O12 Bi2 C5 102.4(4) 3_666 1_565 ?
O2 Bi2 C5 142.5(5) . 1_565 ?
C21 Bi2 C5 92.4(5) 3_666 1_565 ?
O11 Bi2 C1 76.9(5) 3_666 . ?
O1 Bi2 C1 27.1(4) . . ?
O4 Bi2 C1 98.4(4) 1_565 . ?
O14 Bi2 C1 95.1(5) . . ?
O3 Bi2 C1 142.1(5) 1_565 . ?
O12 Bi2 C1 102.8(4) 3_666 . ?
O2 Bi2 C1 26.8(4) . . ?
C21 Bi2 C1 88.5(5) 3_666 . ?
C5 Bi2 C1 123.0(5) 1_565 . ?
C1 O1 Bi2 99.6(9) . . ?
C1 O2 Bi2 87.9(9) . . ?
C5 O3 Bi2 90.0(9) . 1_545 ?
C5 O4 Bi2 97.0(9) . 1_545 ?
C11 O5 Bi1 94.8(9) . . ?
C11 O6 Bi1 93.3(9) . . ?
C14 O7 Bi1 95.2(9) . 1_565 ?
C14 O8 Bi1 93.3(9) . 1_565 ?
C17 O9 Bi1 95.0(10) . . ?
C17 O10 Bi1 88.4(9) . . ?
C21 O11 Bi2 97.4(10) . 3_666 ?
C21 O12 Bi2 85.7(8) . 3_666 ?
C21 O12 Bi1 172.4(12) . 4_556 ?
Bi2 O12 Bi1 98.9(4) 3_666 4_556 ?
Bi1 O13 H13A 114.8 . . ?
Bi1 O13 H13B 116.3 . . ?
H13A O13 H13B 102.6 . . ?
Bi2 O14 H14A 111.8 . . ?
Bi2 O14 H14B 111.1 . . ?
H14A O14 H14B 107.2 . . ?
O2 C1 O1 118.5(14) . . ?
O2 C1 C2 121.5(13) . . ?
O1 C1 C2 119.2(14) . . ?
O2 C1 Bi2 65.3(8) . . ?
O1 C1 Bi2 53.3(7) . . ?
C2 C1 Bi2 166.8(14) . . ?
C3 C2 C16 120.6(14) . . ?
C3 C2 C1 120.1(14) . . ?
C16 C2 C1 119.2(14) . . ?
C2 C3 C4 119.7(13) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C6 C4 C3 118.7(13) . . ?
C6 C4 C5 124.2(14) . . ?
C3 C4 C5 116.7(13) . . ?
O3 C5 O4 118.8(14) . . ?
O3 C5 C4 125.1(14) . . ?
O4 C5 C4 115.9(13) . . ?
O3 C5 Bi2 63.6(8) . 1_545 ?
O4 C5 Bi2 55.5(7) . 1_545 ?
C4 C5 Bi2 167.3(13) . 1_545 ?
C4 C6 C7 123.8(14) . . ?
C4 C6 H6 118.1 . . ?
C7 C6 H6 118.1 . . ?
C6 C7 C16 116.0(13) . . ?
C6 C7 C8 122.3(14) . . ?
C16 C7 C8 121.4(13) . . ?
C9 C8 C15 120.0(13) . . ?
C9 C8 C7 121.5(14) . . ?
C15 C8 C7 118.1(14) . . ?
C10 C9 C8 121.0(14) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C12 121.0(14) . . ?
C9 C10 C11 120.1(13) . . ?
C12 C10 C11 118.5(13) . . ?
O5 C11 O6 119.5(14) . . ?
O5 C11 C10 117.2(14) . . ?
O6 C11 C10 123.2(14) . . ?
O5 C11 Bi1 59.5(8) . . ?
O6 C11 Bi1 60.0(8) . . ?
C10 C11 Bi1 173.9(14) . . ?
C13 C12 C10 119.2(13) . . ?
C13 C12 H12 120.4 . . ?
C10 C12 H12 120.4 . . ?
C12 C13 C15 121.5(14) . . ?
C12 C13 C14 122.0(14) . . ?
C15 C13 C14 116.0(14) . . ?
O7 C14 O8 119.2(14) . . ?
O7 C14 C13 125.0(15) . . ?
O8 C14 C13 115.6(14) . . ?
C8 C15 C13 116.9(13) . . ?
C8 C15 H15 121.6 . . ?
C13 C15 H15 121.6 . . ?
C2 C16 C7 120.8(14) . . ?
C2 C16 H16 119.6 . . ?
C7 C16 H16 119.6 . . ?
O9 C17 O10 120.3(17) . . ?
O9 C17 C18 120.8(15) . . ?
O10 C17 C18 118.8(13) . . ?
O9 C17 Bi1 57.1(9) . . ?
O10 C17 Bi1 63.4(9) . . ?
C18 C17 Bi1 172.2(14) . . ?
C24 C18 C19 116.1(17) . . ?
C24 C18 C17 121.1(15) . . ?
C19 C18 C17 122.7(14) . . ?
C20 C19 C18 122.0(15) . . ?
C20 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
C19 C20 C22 120.0(16) . . ?
C19 C20 C21 119.4(14) . . ?
C22 C20 C21 120.4(17) . . ?
O12 C21 O11 122.8(15) . . ?
O12 C21 C20 117.9(13) . . ?
O11 C21 C20 119.2(16) . . ?
O12 C21 Bi2 67.8(8) . 3_666 ?
O11 C21 Bi2 55.4(8) . 3_666 ?
C20 C21 Bi2 170.5(13) . 3_666 ?
C20 C22 C23 121.1(17) . . ?
C20 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C24 C23 C22 118.5(14) . . ?
C24 C23 C23 121.2(19) . 2_756 ?
C22 C23 C23 120(2) . 2_756 ?
C23 C24 C18 122.1(16) . . ?
C23 C24 H24 118.9 . . ?
C18 C24 H24 118.9 . . ?

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
Bi2 O2 C1 O1 2.3(18) . . . . ?
Bi2 O2 C1 C2 -167.2(18) . . . . ?
Bi2 O1 C1 O2 -3(2) . . . . ?
Bi2 O1 C1 C2 167.1(16) . . . . ?
O2 C1 C2 C3 -1(3) . . . . ?
O1 C1 C2 C3 -170.9(18) . . . . ?
Bi2 C1 C2 C3 -119(5) . . . . ?
O2 C1 C2 C16 177.4(19) . . . . ?
O1 C1 C2 C16 8(3) . . . . ?
Bi2 C1 C2 C16 59(6) . . . . ?
C16 C2 C3 C4 -5(3) . . . . ?
C1 C2 C3 C4 174.1(19) . . . . ?
C2 C3 C4 C6 4(3) . . . . ?
C2 C3 C4 C5 -169.7(19) . . . . ?
Bi2 O3 C5 O4 -6.1(18) 1_545 . . . ?
Bi2 O3 C5 C4 169.3(19) 1_545 . . . ?
Bi2 O4 C5 O3 7(2) 1_545 . . . ?
Bi2 O4 C5 C4 -169.2(15) 1_545 . . . ?
C6 C4 C5 O3 -176(2) . . . . ?
C3 C4 C5 O3 -3(3) . . . . ?
C6 C4 C5 O4 -1(3) . . . . ?
C3 C4 C5 O4 172.7(17) . . . . ?
C6 C4 C5 Bi2 -46(7) . . . 1_545 ?
C3 C4 C5 Bi2 128(5) . . . 1_545 ?
C3 C4 C6 C7 -3(3) . . . . ?
C5 C4 C6 C7 170(2) . . . . ?
C4 C6 C7 C16 3(3) . . . . ?
C4 C6 C7 C8 -171.2(18) . . . . ?
C6 C7 C8 C9 5(3) . . . . ?
C16 C7 C8 C9 -168.2(19) . . . . ?
C6 C7 C8 C15 177.8(19) . . . . ?
C16 C7 C8 C15 4(3) . . . . ?
C15 C8 C9 C10 7(3) . . . . ?
C7 C8 C9 C10 179.3(17) . . . . ?
C8 C9 C10 C12 -8(3) . . . . ?
C8 C9 C10 C11 179.5(19) . . . . ?
Bi1 O5 C11 O6 -2(2) . . . . ?
Bi1 O5 C11 C10 174.1(16) . . . . ?
Bi1 O6 C11 O5 2(2) . . . . ?
Bi1 O6 C11 C10 -173.8(18) . . . . ?
C9 C10 C11 O5 4(3) . . . . ?
C12 C10 C11 O5 -168.6(18) . . . . ?
C9 C10 C11 O6 179.9(19) . . . . ?
C12 C10 C11 O6 7(3) . . . . ?
C9 C10 C12 C13 3(3) . . . . ?
C11 C10 C12 C13 175.7(19) . . . . ?
C10 C12 C13 C15 3(3) . . . . ?
C10 C12 C13 C14 -169(2) . . . . ?
Bi1 O7 C14 O8 8(2) 1_565 . . . ?
Bi1 O7 C14 C13 -178(2) 1_565 . . . ?
Bi1 O8 C14 O7 -8(2) 1_565 . . . ?
Bi1 O8 C14 C13 177.7(16) 1_565 . . . ?
C12 C13 C14 O7 170(2) . . . . ?
C15 C13 C14 O7 -2(3) . . . . ?
C12 C13 C14 O8 -16(3) . . . . ?
C15 C13 C14 O8 172.0(17) . . . . ?
C9 C8 C15 C13 -2(3) . . . . ?
C7 C8 C15 C13 -174.2(16) . . . . ?
C12 C13 C15 C8 -3(3) . . . . ?
C14 C13 C15 C8 169.2(19) . . . . ?
C3 C2 C16 C7 4(3) . . . . ?
C1 C2 C16 C7 -174.6(18) . . . . ?
C6 C7 C16 C2 -3(3) . . . . ?
C8 C7 C16 C2 171.0(18) . . . . ?
Bi1 O9 C17 O10 4.8(19) . . . . ?
Bi1 O9 C17 C18 -171.2(16) . . . . ?
Bi1 O10 C17 O9 -4.5(18) . . . . ?
Bi1 O10 C17 C18 171.6(16) . . . . ?
O9 C17 C18 C24 -174.7(17) . . . . ?
O10 C17 C18 C24 9(3) . . . . ?
O9 C17 C18 C19 3(3) . . . . ?
O10 C17 C18 C19 -173.3(17) . . . . ?
C24 C18 C19 C20 -1(3) . . . . ?
C17 C18 C19 C20 -178.8(18) . . . . ?
C18 C19 C20 C22 -2(3) . . . . ?
C18 C19 C20 C21 -176.2(16) . . . . ?
Bi2 O12 C21 O11 -6.9(18) 3_666 . . . ?
Bi2 O12 C21 C20 171.6(16) 3_666 . . . ?
Bi2 O11 C21 O12 8(2) 3_666 . . . ?
Bi2 O11 C21 C20 -170.7(14) 3_666 . . . ?
C19 C20 C21 O12 -178.3(17) . . . . ?
C22 C20 C21 O12 8(3) . . . . ?
C19 C20 C21 O11 0(3) . . . . ?
C22 C20 C21 O11 -173.5(16) . . . . ?
C19 C20 C22 C23 4(3) . . . . ?
C21 C20 C22 C23 177.9(16) . . . . ?
C20 C22 C23 C24 -2(3) . . . . ?
C20 C22 C23 C23 177.0(13) . . . 2_756 ?
C22 C23 C24 C18 -2(3) . . . . ?
C23 C23 C24 C18 179.3(12) 2_756 . . . ?
C19 C18 C24 C23 3(3) . . . . ?
C17 C18 C24 C23 -179.2(18) . . . . ?

_refine_diff_density_max         3.942
_refine_diff_density_min         -3.169
_refine_diff_density_rms         0.321


