# Supplementary Information (SI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_exp_1248
_database_code_depnum_ccdc_archive 'CCDC 2489753'
loop_
_audit_author_name
_audit_author_address
'Mariusz Kubus'
;Technical university of denmark
Denmark
;
_audit_update_record             
;
2025-09-19 deposited with the CCDC.	2026-04-14 downloaded from the CCDC.
;
_audit_creation_date             2025-09-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C88 H43 Bi4 O24, C2, 14[H2O]'
_chemical_formula_sum            'C45 H22 Bi2 O12'
_chemical_formula_weight         1172.62
_chemical_melting_point          ?
_chemical_oxdiff_formula         C22.5H11.8BiO6
_chemical_oxdiff_usercomment     'CSD: XUXMAG'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 '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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_diffrn_oxdiff_scatteringfactors_ed 
;
Peng,L.M. (1999) Micron 30, 625-648
;
_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           10
_space_group_name_H-M_alt        'P 1 2/m 1'
_space_group_name_Hall           '-P 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'-x, -y, -z'
'x, -y, z'

_cell_length_a                   11.0903(19)
_cell_length_b                   9.9420(8)
_cell_length_c                   34.270(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.397(14)
_cell_angle_gamma                90
_cell_volume                     3767.5(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3035
_cell_measurement_temperature    298.00(10)
_cell_measurement_theta_max      0.7850
_cell_measurement_theta_min      0.0660
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.92a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.034
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             349
_exptl_crystal_size_max          0.006
_exptl_crystal_size_mid          0.0002
_exptl_crystal_size_min          0.0002
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1418
_diffrn_reflns_av_unetI/netI     0.1583
_diffrn_reflns_Laue_measured_fraction_full 0.867
_diffrn_reflns_Laue_measured_fraction_max 0.868
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            21285
_diffrn_reflns_point_group_measured_fraction_full 0.867
_diffrn_reflns_point_group_measured_fraction_max 0.868
_diffrn_reflns_theta_full        0.863
_diffrn_reflns_theta_max         0.899
_diffrn_reflns_theta_min         0.063
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix-ED
loop_
_diffrn_frame_id
_diffrn_frame_h
_diffrn_frame_k
_diffrn_frame_l
_diffrn_frame_start_angle
_diffrn_frame_end_angle
_diffrn_frame_scale
1 -1.00000 0.84654 0.89591 -65.000 -64.500 1.159
2 -1.00000 0.83797 0.86195 -64.500 -64.000 1.177
3 -1.00000 0.82949 0.82839 -64.000 -63.500 1.175
4 -1.00000 0.82111 0.79521 -63.500 -63.000 1.153
5 -1.00000 0.81282 0.76240 -63.000 -62.500 1.122
6 -1.00000 0.80462 0.72995 -62.500 -62.000 1.125
7 -1.00000 0.79651 0.69784 -62.000 -61.500 1.131
8 -1.00000 0.78839 0.66579 -61.500 -61.000 1.159
9 -1.00000 0.78059 0.63470 -61.000 -60.500 1.197
10 -1.00000 0.77237 0.60322 -60.500 -60.000 1.200
11 -1.00000 0.76426 0.57311 -60.000 -59.500 1.195
12 -1.00000 0.75628 0.54296 -59.500 -59.000 1.172
13 -1.00000 0.74847 0.51261 -59.000 -58.500 1.161
14 -1.00000 0.74056 0.48325 -58.500 -58.000 1.115
15 -1.00000 0.73291 0.45355 -58.000 -57.500 1.088
16 -1.00000 0.72559 0.42449 -57.500 -57.000 1.076
17 -1.00000 0.71820 0.39515 -57.000 -56.500 1.084
18 -1.00000 0.71078 0.36689 -56.500 -56.000 1.058
19 -1.00000 0.70331 0.33911 -56.000 -55.500 1.086
20 -1.00000 0.69661 0.31048 -55.500 -55.000 1.176
21 -1.00000 0.68952 0.28215 -55.000 -54.500 1.114
22 -1.00000 0.68229 0.25400 -54.500 -54.000 1.153
23 -1.00000 0.67564 0.22642 -54.000 -53.500 1.103
24 -1.00000 0.66886 0.19774 -53.500 -53.000 1.151
25 -1.00000 0.66221 0.16966 -53.000 -52.500 1.091
26 -1.00000 0.65548 0.14279 -52.500 -52.000 1.095
27 -1.00000 0.64873 0.11564 -52.000 -51.500 1.072
28 -1.00000 0.64181 0.08945 -51.500 -51.000 1.096
29 -1.00000 0.63501 0.06268 -51.000 -50.500 1.121
30 -1.00000 0.59040 -0.05365 -50.500 -50.000 1.164
31 -1.00000 0.62159 0.00948 -50.000 -49.500 1.126
32 -1.00000 0.61492 -0.01613 -49.500 -49.000 1.115
33 -1.00000 0.60832 -0.04220 -49.000 -48.500 1.114
34 -1.00000 0.60172 -0.06750 -48.500 -48.000 1.091
35 -1.00000 0.69513 -0.32666 -48.000 -47.500 1.110
36 -1.00000 0.58885 -0.11941 -47.500 -47.000 1.113
37 -1.00000 0.59490 -0.02611 -47.000 -46.500 1.140
38 -1.00000 0.51966 0.16478 -46.500 -46.000 1.130
39 -1.00000 0.56949 -0.19495 -46.000 -45.500 1.112
40 -1.00000 0.56309 -0.21999 -45.500 -45.000 1.104
41 -1.00000 0.55678 -0.24462 -45.000 -44.500 1.125
42 -1.00000 0.55041 -0.26879 -44.500 -44.000 1.120
43 -1.00000 0.54412 -0.29343 -44.000 -43.500 1.133
44 -1.00000 0.53795 -0.31772 -43.500 -43.000 1.126
45 -1.00000 0.53182 -0.34287 -43.000 -42.500 1.116
46 -1.00000 0.52570 -0.36693 -42.500 -42.000 1.103
47 -1.00000 0.51946 -0.39105 -42.000 -41.500 1.107
48 -1.00000 0.51329 -0.41512 -41.500 -41.000 1.097
49 -1.00000 0.50726 -0.43989 -41.000 -40.500 1.114
50 -1.00000 0.50122 -0.46475 -40.500 -40.000 1.079
51 -1.00000 0.49526 -0.48873 -40.000 -39.500 1.107
52 -1.00000 0.48926 -0.51210 -39.500 -39.000 1.085
53 -1.00000 0.48340 -0.53587 -39.000 -38.500 1.086
54 -1.00000 0.46811 -0.68328 -38.500 -38.000 1.120
55 -1.00000 0.47146 -0.58346 -38.000 -37.500 1.093
56 -1.00000 0.46552 -0.60730 -37.500 -37.000 1.100
57 -1.00000 0.45962 -0.63080 -37.000 -36.500 1.122
58 -1.00000 0.45365 -0.65438 -36.500 -36.000 1.111
59 -1.00000 0.44736 -0.67708 -36.000 -35.500 1.114
60 -1.00000 0.44122 -0.70036 -35.500 -35.000 1.115
61 -1.00000 0.43507 -0.72358 -35.000 -34.500 1.107
62 -1.00000 0.42892 -0.74579 -34.500 -34.000 1.094
63 -1.00000 0.42304 -0.76767 -34.000 -33.500 1.114
64 -1.00000 0.41703 -0.79132 -33.500 -33.000 1.118
65 -1.00000 0.41086 -0.81409 -33.000 -32.500 1.107
66 -1.00000 0.40476 -0.83641 -32.500 -32.000 1.112
67 -1.00000 0.39882 -0.85976 -32.000 -31.500 1.093
68 -1.00000 0.39272 -0.88263 -31.500 -31.000 1.075
69 -1.00000 0.38685 -0.90569 -31.000 -30.500 1.081
70 -1.00000 0.38089 -0.92956 -30.500 -30.000 1.084
71 -1.00000 0.37458 -0.95156 -30.000 -29.500 1.084
72 -1.00000 0.36879 -0.97511 -29.500 -29.000 1.077
73 -1.00000 0.36293 -0.99892 -29.000 -28.500 1.054
74 -0.97910 0.34941 -1.00000 -28.500 -28.000 1.068
75 -0.95789 0.33618 -1.00000 -28.000 -27.500 1.044
76 -0.93599 0.32296 -1.00000 -27.500 -27.000 1.055
77 -0.91744 0.31077 -1.00000 -27.000 -26.500 1.067
78 -0.89784 0.29866 -1.00000 -26.500 -26.000 1.057
79 -0.87844 0.28704 -1.00000 -26.000 -25.500 1.021
80 -0.86124 0.27612 -1.00000 -25.500 -25.000 1.041
81 -0.84360 0.26540 -1.00000 -25.000 -24.500 1.023
82 -0.82688 0.25512 -1.00000 -24.500 -24.000 1.027
83 -0.81144 0.24556 -1.00000 -24.000 -23.500 1.003
84 -0.79578 0.23641 -1.00000 -23.500 -23.000 1.021
85 -0.78088 0.22740 -1.00000 -23.000 -22.500 1.019
86 -0.76711 0.21881 -1.00000 -22.500 -22.000 0.991
87 -0.75347 0.21049 -1.00000 -22.000 -21.500 0.982
88 -0.73968 0.20199 -1.00000 -21.500 -21.000 0.999
89 -0.72695 0.19405 -1.00000 -21.000 -20.500 1.007
90 -0.71428 0.18637 -1.00000 -20.500 -20.000 0.966
91 -0.70185 0.17898 -1.00000 -20.000 -19.500 1.010
92 -0.69015 0.17172 -1.00000 -19.500 -19.000 1.011
93 -0.67888 0.16473 -1.00000 -19.000 -18.500 1.013
94 -0.66854 0.15817 -1.00000 -18.500 -18.000 1.007
95 -0.65796 0.15163 -1.00000 -18.000 -17.500 1.007
96 -0.64788 0.14514 -1.00000 -17.500 -17.000 1.016
97 -0.63766 0.13868 -1.00000 -17.000 -16.500 1.007
98 -0.62827 0.13260 -1.00000 -16.500 -16.000 1.012
99 -0.61808 0.12651 -1.00000 -16.000 -15.500 1.018
100 -0.60859 0.12070 -1.00000 -15.500 -15.000 1.000
101 -0.59975 0.11522 -1.00000 -15.000 -14.500 1.060
102 -0.59047 0.10960 -1.00000 -14.500 -14.000 1.007
103 -0.58142 0.10409 -1.00000 -14.000 -13.500 1.001
104 -0.57324 0.09885 -1.00000 -13.500 -13.000 1.017
105 -0.56494 0.09375 -1.00000 -13.000 -12.500 1.047
106 -0.55703 0.08870 -1.00000 -12.500 -12.000 0.989
107 -0.54915 0.08384 -1.00000 -12.000 -11.500 1.021
108 -0.54148 0.07902 -1.00000 -11.500 -11.000 1.014
109 -0.53386 0.07435 -1.00000 -11.000 -10.500 1.013
110 -0.52658 0.06978 -1.00000 -10.500 -10.000 1.003
111 -0.51922 0.06531 -1.00000 -10.000 -9.500 1.010
112 -0.51220 0.06093 -1.00000 -9.500 -9.000 1.016
113 -0.50532 0.05660 -1.00000 -9.000 -8.500 0.990
114 -0.49855 0.05231 -1.00000 -8.500 -8.000 0.997
115 -0.49193 0.04819 -1.00000 -8.000 -7.500 0.999
116 -0.48559 0.04424 -1.00000 -7.500 -7.000 1.014
117 -0.47916 0.04027 -1.00000 -7.000 -6.500 0.983
118 -0.47296 0.03638 -1.00000 -6.500 -6.000 0.996
119 -0.46666 0.03260 -1.00000 -6.000 -5.500 1.007
120 -0.46061 0.02884 -1.00000 -5.500 -5.000 0.977
121 -0.45451 0.02516 -1.00000 -5.000 -4.500 0.994
122 -0.44876 0.02150 -1.00000 -4.500 -4.000 0.948
123 -0.44302 0.01793 -1.00000 -4.000 -3.500 0.984
124 -0.43765 0.01441 -1.00000 -3.500 -3.000 1.001
125 -0.43218 0.01097 -1.00000 -3.000 -2.500 0.932
126 -0.42690 0.00755 -1.00000 -2.500 -2.000 0.949
127 -0.42173 0.00429 -1.00000 -2.000 -1.500 0.972
128 -0.41672 0.00102 -1.00000 -1.500 -1.000 0.950
129 -0.41130 -0.00228 -1.00000 -1.000 -0.500 0.978
130 -0.40621 -0.00550 -1.00000 -0.500 0.000 0.945
131 -0.40114 -0.00863 -1.00000 0.000 0.500 0.975
132 -0.39610 -0.01172 -1.00000 0.500 1.000 0.968
133 -0.39112 -0.01479 -1.00000 1.000 1.500 0.982
134 -0.38630 -0.01783 -1.00000 1.500 2.000 0.982
135 -0.38153 -0.02072 -1.00000 2.000 2.500 0.994
136 -0.37675 -0.02362 -1.00000 2.500 3.000 0.978
137 -0.37191 -0.02652 -1.00000 3.000 3.500 0.968
138 -0.36724 -0.02932 -1.00000 3.500 4.000 0.964
139 -0.36263 -0.03204 -1.00000 4.000 4.500 0.971
140 -0.35816 -0.03485 -1.00000 4.500 5.000 0.954
141 -0.35365 -0.03757 -1.00000 5.000 5.500 0.954
142 -0.34932 -0.04024 -1.00000 5.500 6.000 0.966
143 -0.34506 -0.04293 -1.00000 6.000 6.500 0.958
144 -0.34077 -0.04556 -1.00000 6.500 7.000 0.964
145 -0.33650 -0.04815 -1.00000 7.000 7.500 0.966
146 -0.33240 -0.05071 -1.00000 7.500 8.000 0.985
147 -0.32817 -0.05320 -1.00000 8.000 8.500 0.993
148 -0.32397 -0.05573 -1.00000 8.500 9.000 0.982
149 -0.31995 -0.05826 -1.00000 9.000 9.500 1.004
150 -0.31601 -0.06073 -1.00000 9.500 10.000 1.043
151 -0.31212 -0.06326 -1.00000 10.000 10.500 0.986
152 -0.30820 -0.06576 -1.00000 10.500 11.000 0.988
153 -0.30437 -0.06815 -1.00000 11.000 11.500 1.035
154 -0.30055 -0.07053 -1.00000 11.500 12.000 1.003
155 -0.29682 -0.07289 -1.00000 12.000 12.500 0.975
156 -0.29298 -0.07520 -1.00000 12.500 13.000 0.990
157 -0.28932 -0.07752 -1.00000 13.000 13.500 0.965
158 -0.28563 -0.07976 -1.00000 13.500 14.000 0.985
159 -0.28196 -0.08203 -1.00000 14.000 14.500 0.975
160 -0.27839 -0.08429 -1.00000 14.500 15.000 0.958
161 -0.27488 -0.08657 -1.00000 15.000 15.500 0.965
162 -0.27139 -0.08871 -1.00000 15.500 16.000 0.967
163 -0.26780 -0.09092 -1.00000 16.000 16.500 0.939
164 -0.26421 -0.09301 -1.00000 16.500 17.000 0.995
165 -0.26071 -0.09514 -1.00000 17.000 17.500 0.962
166 -0.25720 -0.09727 -1.00000 17.500 18.000 0.993
167 -0.25378 -0.09941 -1.00000 18.000 18.500 0.979
168 -0.29669 -0.10169 -1.00000 18.500 19.000 0.978
169 -0.24699 -0.10362 -1.00000 19.000 19.500 0.995
170 -0.24361 -0.10573 -1.00000 19.500 20.000 0.999
171 -0.24023 -0.10780 -1.00000 20.000 20.500 0.983
172 -0.23688 -0.10990 -1.00000 20.500 21.000 0.991
173 -0.23355 -0.11196 -1.00000 21.000 21.500 0.990
174 -0.23024 -0.11398 -1.00000 21.500 22.000 0.999
175 -0.22687 -0.11611 -1.00000 22.000 22.500 0.980
176 -0.22360 -0.11805 -1.00000 22.500 23.000 0.992
177 -0.22043 -0.12007 -1.00000 23.000 23.500 1.004
178 -0.21725 -0.12206 -1.00000 23.500 24.000 0.990
179 -0.21408 -0.12402 -1.00000 24.000 24.500 1.000
180 -0.21088 -0.12595 -1.00000 24.500 25.000 0.998
181 -0.20763 -0.12785 -1.00000 25.000 25.500 1.011
182 -0.20450 -0.12976 -1.00000 25.500 26.000 0.978
183 -0.20130 -0.13166 -1.00000 26.000 26.500 1.009
184 -0.19814 -0.13357 -1.00000 26.500 27.000 0.995
185 -0.19508 -0.13543 -1.00000 27.000 27.500 1.016
186 -0.19197 -0.13731 -1.00000 27.500 28.000 0.962
187 -0.18888 -0.13922 -1.00000 28.000 28.500 1.024
188 -0.18587 -0.14108 -1.00000 28.500 29.000 0.991
189 -0.18276 -0.14291 -1.00000 29.000 29.500 0.987
190 -0.17966 -0.14477 -1.00000 29.500 30.000 0.996
191 -0.17656 -0.14656 -1.00000 30.000 30.500 0.996
192 -0.17357 -0.14840 -1.00000 30.500 31.000 1.002
193 -0.17054 -0.15028 -1.00000 31.000 31.500 0.994
194 -0.16754 -0.15212 -1.00000 31.500 32.000 0.990
195 -0.16455 -0.15395 -1.00000 32.000 32.500 0.987
196 -0.16153 -0.15575 -1.00000 32.500 33.000 1.005
197 -0.15858 -0.15759 -1.00000 33.000 33.500 0.983
198 -0.15560 -0.15942 -1.00000 33.500 34.000 1.005
199 -0.15263 -0.16125 -1.00000 34.000 34.500 0.970
200 -0.14968 -0.16304 -1.00000 34.500 35.000 0.995
201 -0.14664 -0.16482 -1.00000 35.000 35.500 0.974
202 -0.14370 -0.16670 -1.00000 35.500 36.000 1.021
203 -0.14077 -0.16849 -1.00000 36.000 36.500 0.978
204 -0.13788 -0.17038 -1.00000 36.500 37.000 0.986
205 -0.13491 -0.17217 -1.00000 37.000 37.500 1.003
206 -0.13201 -0.17390 -1.00000 37.500 38.000 0.974
207 -0.12912 -0.17571 -1.00000 38.000 38.500 0.986
208 -0.12624 -0.17756 -1.00000 38.500 39.000 0.967
209 -0.12331 -0.17932 -1.00000 39.000 39.500 0.936
210 -0.12036 -0.18116 -1.00000 39.500 40.000 0.985
211 -0.11737 -0.18296 -1.00000 40.000 40.500 0.956
212 -0.11440 -0.18478 -1.00000 40.500 41.000 0.938
213 -0.11144 -0.18655 -1.00000 41.000 41.500 0.947
214 -0.10848 -0.18828 -1.00000 41.500 42.000 0.937
215 -0.10554 -0.19005 -1.00000 42.000 42.500 0.934
216 -0.10264 -0.19188 -1.00000 42.500 43.000 0.942
217 -0.09965 -0.19368 -1.00000 43.000 43.500 0.932
218 -0.09668 -0.19546 -1.00000 43.500 44.000 0.954
219 -0.09369 -0.19725 -1.00000 44.000 44.500 0.954
220 -0.09068 -0.19904 -1.00000 44.500 45.000 0.925
221 -0.08765 -0.20081 -1.00000 45.000 45.500 0.983
222 -0.08471 -0.20268 -1.00000 45.500 46.000 0.925
223 -0.08174 -0.20450 -1.00000 46.000 46.500 0.975
224 -0.07879 -0.20628 -1.00000 46.500 47.000 0.950
225 -0.07588 -0.20808 -1.00000 47.000 47.500 0.958
226 -0.07286 -0.20992 -1.00000 47.500 48.000 0.961
227 -0.06991 -0.21181 -1.00000 48.000 48.500 0.926
228 -0.06690 -0.21359 -1.00000 48.500 49.000 0.956
229 -0.06390 -0.21543 -1.00000 49.000 49.500 0.920
230 -0.06088 -0.21727 -1.00000 49.500 50.000 0.920
231 -0.05784 -0.21914 -1.00000 50.000 50.500 0.902
232 -0.05482 -0.22104 -1.00000 50.500 51.000 0.877
233 -0.05177 -0.22291 -1.00000 51.000 51.500 0.871
234 -0.04870 -0.22476 -1.00000 51.500 52.000 0.869
235 -0.04563 -0.22661 -1.00000 52.000 52.500 0.837
236 -0.04256 -0.22846 -1.00000 52.500 53.000 0.847
237 -0.03948 -0.23040 -1.00000 53.000 53.500 0.842
238 -0.03634 -0.23230 -1.00000 53.500 54.000 0.840
239 -0.03331 -0.23417 -1.00000 54.000 54.500 0.846
240 -0.03020 -0.23606 -1.00000 54.500 55.000 0.828
241 -0.02708 -0.23799 -1.00000 55.000 55.500 0.861
242 -0.02391 -0.23991 -1.00000 55.500 56.000 0.816
243 -0.02073 -0.24185 -1.00000 56.000 56.500 0.848
244 -0.01755 -0.24374 -1.00000 56.500 57.000 0.827
245 -0.01434 -0.24568 -1.00000 57.000 57.500 0.823
246 -0.01114 -0.24765 -1.00000 57.500 58.000 0.816
247 -0.00795 -0.24964 -1.00000 58.000 58.500 0.824
248 -0.00471 -0.25164 -1.00000 58.500 59.000 0.829
249 -0.00147 -0.25365 -1.00000 59.000 59.500 0.819
250 0.00180 -0.25564 -1.00000 59.500 60.000 0.813
251 0.00509 -0.25758 -1.00000 60.000 60.500 0.807
252 0.00844 -0.25961 -1.00000 60.500 61.000 0.841
253 0.01180 -0.26159 -1.00000 61.000 61.500 0.794
254 0.01514 -0.26361 -1.00000 61.500 62.000 0.770
255 0.01852 -0.26568 -1.00000 62.000 62.500 0.812
256 0.02193 -0.26777 -1.00000 62.500 63.000 0.824
257 0.02536 -0.26987 -1.00000 63.000 63.500 0.818
258 0.02881 -0.27199 -1.00000 63.500 64.000 0.798
259 0.03229 -0.27412 -1.00000 64.000 64.500 1.000
260 0.03579 -0.27627 -1.00000 64.500 65.000 1.000

_diffrn_measured_fraction_theta_full 0.867
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  65.00   0.50    0.50    --    0.00   0.00   0.00  260
;
_diffrn_measurement_device       'electron diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy-ED, HyPix-ED, electron source at 200keV'
_diffrn_measurement_method       'continuous rotation electron diffraction'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0018117000
_diffrn_orient_matrix_UB_12      -0.0000358000
_diffrn_orient_matrix_UB_13      -0.0004861000
_diffrn_orient_matrix_UB_21      0.0009156000
_diffrn_orient_matrix_UB_22      -0.0019104000
_diffrn_orient_matrix_UB_23      -0.0003550000
_diffrn_orient_matrix_UB_31      -0.0010174000
_diffrn_orient_matrix_UB_32      -0.0016498000
_diffrn_orient_matrix_UB_33      0.0004207000
_diffrn_oxdiff_digest_creation   
;
CAP 1.171.44.92a, AC 1.5-ac7-014
;
_diffrn_oxdiff_digest_hkl        
;
43f93e9c2978ef0ec5b1ae57449bd4dde8421a
;
_diffrn_oxdiff_digest_hkl_ed     
;
5372009a55e321ead4d27c9a128b947ac2c28f
;
_diffrn_oxdiff_digest_od_ed      
;
62f23dca817704a0a4156bd6e8dc4da3d3e04e
;
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          electron
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.0251
_diffrn_source                   'electron diffractometer'
_diffrn_source_type              'JEOL JSM-2300ED, LaB6'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3920
_reflns_number_total             7103
_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       'CrysAlisPro 1.171.44.92a (Rigaku OD, 2025)'
_computing_data_collection       
'CrysAlisPro system (CCD 44.94a 64-bit (release 17-02-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.44.92a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       1081(21)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.695
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         7103
_refine_ls_number_restraints     271
_refine_ls_R_factor_all          0.2482
_refine_ls_R_factor_gt           0.1915
_refine_ls_restrained_S_all      1.785
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3915
_refine_ls_wR_factor_ref         0.4100
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C3-H3 = C3-C4 = C3-C2
 0.93 with sigma of 0.02
3. Restrained planarity
 H3, C3, C4, C2
 with sigma of 0.1
4. Rigid bond restraints
 C9, C13, C14, C20, C10, C11, C16, C15, C17, C18
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C34, C39, C38, C37
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C27, C32, C31, C30
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C31, C32, C27, C30
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C27, C28, C29, C30
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C11 \\sim C21 \\sim C13 \\sim C14 \\sim C10 \\sim C4 \\sim C1 \\sim C8 \\sim
C6: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C27 \\sim C32 \\sim C31 \\sim C30 \\sim C29 \\sim C28: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C34 \\sim C35 \\sim C39 \\sim C36 \\sim C37 \\sim C38: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C11 \\sim C18 \\sim C17 \\sim C20 \\sim C10 \\sim C9 \\sim C16 \\sim C13 \\sim
C15 \\sim C14: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
6. Others
 Fixed Sof: C36(0.5) H36(0.5) C28(0.5) H28(0.5) C31(0.5) H31(0.5) C35(0.5)
 H35(0.5) C32(0.5) H32(0.5) C29(0.5) H29(0.5) C38(0.5) H38(0.5) C39(0.5)
 H39(0.5) C21(0.25) C17(0.25) H17(0.25) C18(0.25) H18(0.25) C9(0.5) C13(0.25)
 H13(0.25) C14(0.25) H14(0.25) C20(0.5) C10(0.5) H10(0.5) C11(0.5) H11(0.5)
 C16(0.25) H16(0.25) C15(0.5) H15(0.5) C3(0.5) C4(0.5) C7(0.5) H7(0.5) C6(0.5)
 C5(0.5) H5(0.5) C2(0.5) H3(0.25)
7.a Aromatic/amide H refined with riding coordinates:
 C25(H25), C43(H43), C24(H24), C41(H41), C36(H36), C28(H28), C31(H31),
 C35(H35), C32(H32), C29(H29), C38(H38), C39(H39), C17(H17), C18(H18), C13(H13),
  C14(H14), C10(H10), C11(H11), C16(H16), C15(H15), C7(H7), C5(H5)
7.b Fitted hexagon refined as free rotating group:
 C9(C13,C14,C20,C10,C11), C3(C4,C7,C6,C5,C2)
;
_atom_sites_solution_hydrogens   mixed
_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
Bi2 Bi 0.3298(2) 0.000000 0.20269(6) 0.0394(7) Uani 1 2 d S T P . .
Bi1 Bi 1.1398(2) 0.000000 0.30379(7) 0.0518(9) Uani 1 2 d S T P . .
C27 C 0.3789(17) 0.500000 0.3655(4) 0.049(4) Uani 1 2 d S TU P . .
O6 O 0.3414(9) 0.1378(6) 0.2560(2) 0.040(2) Uani 1 1 d . . . . .
C25 C 0.3613(10) 0.3787(7) 0.3007(3) 0.043(3) Uani 1 1 d . . . . .
H25 H 0.363293 0.296989 0.313900 0.051 Uiso 1 1 calc R U . C .
O8 O -0.1023(11) 0.2463(8) 0.7072(3) 0.068(4) Uani 1 1 d . . . . .
O2 O 0.9576(13) 0.000000 0.2689(4) 0.055(4) Uani 1 2 d S T P A .
C44 C -0.0576(11) 0.2486(8) 0.6753(3) 0.058(4) Uani 1 1 d . . . . .
C43 C -0.0497(16) 0.500000 0.6746(4) 0.058(6) Uani 1 2 d S T P . .
H43 H -0.081680 0.500000 0.698869 0.069 Uiso 1 2 calc R U P . .
C23 C 0.3540(11) 0.3794(7) 0.2599(3) 0.042(3) Uani 1 1 d . . . . .
O3 O 0.5236(14) 0.000000 0.2135(3) 0.052(4) Uani 1 2 d S T P A .
O1 O 1.1044(18) 0.000000 0.2282(5) 0.099(7) Uani 1 2 d S T P A .
C22 C 0.3472(11) 0.2512(7) 0.2370(3) 0.043(3) Uani 1 1 d . . . . .
C42 C -0.0253(11) 0.3782(7) 0.6560(3) 0.050(4) Uani 1 1 d . . . . .
C40 C 0.0802(15) 0.500000 0.6073(4) 0.049(5) Uani 1 2 d S T P B .
C1 C 0.9942(18) 0.000000 0.2348(6) 0.075(6) Uani 1 2 d S TU P A 1
C24 C 0.3490(17) 0.500000 0.2388(4) 0.064(6) Uani 1 2 d S T P . .
H24 H 0.342652 0.500002 0.211538 0.076 Uiso 1 2 calc R U P . .
C33 C 0.4398(15) 0.500000 0.4921(4) 0.056(6) Uani 1 2 d S T P . .
C30 C 0.4125(17) 0.500000 0.4491(4) 0.049(4) Uani 1 2 d S TU P . .
O5 O 0.3519(13) 0.2498(7) 0.2008(3) 0.075(4) Uani 1 1 d . . . . .
C8 C 0.559(2) 0.000000 0.1794(6) 0.079(7) Uani 1 2 d S T P A 1
O7 O -0.0477(10) 0.1400(6) 0.6546(3) 0.056(3) Uani 1 1 d . . . . .
C34 C 0.3408(16) 0.500000 0.5178(4) 0.053(5) Uani 1 2 d S TU P . .
C41 C 0.0420(11) 0.3792(8) 0.6231(3) 0.050(4) Uani 1 1 d . . . . .
H41 H 0.061693 0.298135 0.611638 0.060 Uiso 1 1 calc R U . . .
C26 C 0.3659(15) 0.500000 0.3223(4) 0.045(5) Uani 1 2 d S T P C .
C37 C 0.1607(16) 0.500000 0.5740(5) 0.061(5) Uani 1 2 d S TU P . .
O4 O 0.486(3) 0.000000 0.1515(6) 0.140(11) Uani 1 2 d S T P A .
C36 C 0.155(3) 0.5798(19) 0.5424(8) 0.067(7) Uani 0.5 1 d . U P B -2
H36 H 0.088926 0.637182 0.537996 0.081 Uiso 0.5 1 calc R U P B -2
C28 C 0.322(2) 0.5853(19) 0.3886(6) 0.052(5) Uani 0.5 1 d . U P C -2
H28 H 0.271010 0.650313 0.376918 0.062 Uiso 0.5 1 calc R U P C -2
C31 C 0.463(2) 0.6128(17) 0.4255(6) 0.054(5) Uani 0.5 1 d . U P C -1
H31 H 0.507401 0.682267 0.437740 0.065 Uiso 0.5 1 calc R U P C -1
C35 C 0.245(3) 0.5797(19) 0.5159(8) 0.060(6) Uani 0.5 1 d . U P B -2
H35 H 0.236445 0.640525 0.495267 0.072 Uiso 0.5 1 calc R U P B -2
C32 C 0.440(3) 0.6095(18) 0.3835(6) 0.054(5) Uani 0.5 1 d . U P C -1
H32 H 0.465223 0.680272 0.368443 0.065 Uiso 0.5 1 calc R U P C -1
C29 C 0.337(3) 0.580(2) 0.4279(6) 0.057(5) Uani 0.5 1 d . U P C -2
H29 H 0.289533 0.637758 0.441573 0.069 Uiso 0.5 1 calc R U P C -2
C38 C 0.245(2) 0.6096(16) 0.5714(7) 0.054(6) Uani 0.5 1 d . U P B -1
H38 H 0.239890 0.682606 0.588163 0.065 Uiso 0.5 1 calc R U P B -1
C39 C 0.335(3) 0.6102(18) 0.5443(7) 0.057(6) Uani 0.5 1 d . U P B -1
H39 H 0.389745 0.681085 0.543768 0.068 Uiso 0.5 1 calc R U P B -1
C21 C 1.000000 0.429(3) 0.000000 0.064(12) Uani 0.5 2 d S T P . .
C17 C 1.003(6) 0.314(6) 0.1089(18) 0.111(6) Uani 0.25 1 d . U P A 1
H17 H 1.043845 0.327423 0.133319 0.133 Uiso 0.25 1 calc R U P A 1
C18 C 1.027(7) 0.385(6) 0.0705(18) 0.109(6) Uani 0.25 1 d . U P A 1
H18 H 1.085971 0.451172 0.070432 0.131 Uiso 0.25 1 calc R U P A 1
C9 C 0.958(2) 0.350(2) 0.0345(6) 0.107(6) Uani 0.5 1 d G U P . .
C13 C 0.848(2) 0.378(3) 0.0491(8) 0.107(6) Uani 0.25 1 d G U P A 2
H13 H 0.798841 0.445885 0.037915 0.128 Uiso 0.25 1 calc R U P A 2
C14 C 0.810(2) 0.304(3) 0.0804(8) 0.109(6) Uani 0.25 1 d G U P A 2
H14 H 0.735514 0.323165 0.090176 0.131 Uiso 0.25 1 calc R U P A 2
C20 C 0.883(2) 0.203(2) 0.0972(6) 0.110(6) Uani 0.5 1 d G U P A .
C10 C 0.993(2) 0.175(2) 0.0826(6) 0.116(6) Uani 0.5 1 d G U P A 2
H10 H 1.042125 0.106652 0.093796 0.139 Uiso 0.5 1 calc R U P A 2
C11 C 1.0313(18) 0.248(2) 0.0513(6) 0.113(6) Uani 0.5 1 d G U P A 2
H11 H 1.105455 0.229371 0.041535 0.136 Uiso 0.5 1 calc R U P A 2
C16 C 0.857(6) 0.253(6) 0.0274(18) 0.109(6) Uani 0.25 1 d . U P A 1
H16 H 0.808773 0.248163 0.004031 0.131 Uiso 0.25 1 calc R U P A 1
C15 C 0.842(3) 0.164(3) 0.0615(9) 0.115(6) Uani 0.5 1 d . U P A 1
H15 H 0.803682 0.081078 0.057924 0.138 Uiso 0.5 1 calc R U P A 1
C3 C 0.7801(13) 0.0291(16) 0.2069(3) 0.084(11) Uani 0.5 1 d DG . P . .
C4 C 0.9016(12) 0.0542(15) 0.2024(4) 0.052(7) Uani 0.5 1 d DG U P A 1
C7 C 0.9366(11) 0.1070(14) 0.1675(4) 0.066(9) Uani 0.5 1 d G . P A 1
H7 H 1.017866 0.123821 0.164496 0.05(2) Uiso 0.5 1 calc R . P A 1
C6 C 0.8502(14) 0.1348(14) 0.1370(4) 0.082(11) Uani 0.5 1 d G . P A 1
C5 C 0.7287(13) 0.1097(13) 0.1415(4) 0.061(8) Uani 0.5 1 d G . P A 1
H5 H 0.670859 0.128314 0.121090 0.09(4) Uiso 0.5 1 calc R . P A 1
C2 C 0.6936(11) 0.0569(14) 0.1764(4) 0.056(8) Uani 0.5 1 d DG . P A .
H3 H 0.759(9) 0.000000 0.2314(12) 0.010(18) Uiso 0.5 2 d DS . P . .


_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
Bi2 O6 2.279(7) . ?
Bi2 O6 2.279(7) 4 ?
Bi2 O3 2.152(16) . ?
Bi2 O5 2.497(7) 4 ?
Bi2 O5 2.497(7) . ?
Bi2 C8 2.726(18) . ?
Bi2 O4 2.560(16) . ?
Bi1 O8 2.507(8) 3_656 ?
Bi1 O8 2.507(8) 2_656 ?
Bi1 O2 2.269(17) . ?
Bi1 C44 2.749(8) 2_656 ?
Bi1 C44 2.749(8) 3_656 ?
Bi1 O1 2.589(17) . ?
Bi1 C1 2.76(2) . ?
Bi1 O7 2.288(7) 3_656 ?
Bi1 O7 2.288(7) 2_656 ?
C27 C26 1.476(18) . ?
C27 C28 1.348(19) . ?
C27 C32 1.40(2) . ?
O6 C22 1.305(10) . ?
C25 H25 0.9300 . ?
C25 C23 1.392(13) . ?
C25 C26 1.414(10) . ?
O8 C44 1.236(11) . ?
O2 C1 1.266(19) . ?
C44 C42 1.504(11) . ?
C44 O7 1.300(11) . ?
C43 H43 0.9300 . ?
C43 C42 1.404(9) . ?
C43 C42 1.404(9) 4_565 ?
C23 C22 1.495(11) . ?
C23 C24 1.401(10) . ?
O3 C8 1.26(2) . ?
O1 C1 1.26(2) . ?
C22 O5 1.248(12) . ?
C42 C41 1.397(10) . ?
C40 C41 1.397(9) 4_565 ?
C40 C41 1.398(9) . ?
C40 C37 1.501(16) . ?
C1 C4 1.55(2) . ?
C1 C4 1.55(3) 4 ?
C24 H24 0.9300 . ?
C33 C33 1.40(4) 3_666 ?
C33 C30 1.48(2) . ?
C33 C34 1.460(18) . ?
C30 C31 1.514(19) . ?
C30 C29 1.33(3) . ?
C8 O4 1.20(3) . ?
C8 C2 1.60(2) 4 ?
C8 C2 1.60(2) . ?
C34 C35 1.32(3) . ?
C34 C39 1.43(2) . ?
C41 H41 0.9300 . ?
C37 C36 1.34(3) . ?
C37 C38 1.44(2) . ?
C36 H36 0.9300 . ?
C36 C35 1.40(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.35(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.44(3) . ?
C35 H35 0.9300 . ?
C32 H32 0.9300 . ?
C29 H29 0.9300 . ?
C38 H38 0.9300 . ?
C38 C39 1.42(2) . ?
C39 H39 0.9300 . ?
C21 C21 1.40(5) 3_765 ?
C21 C9 1.52(2) 2_755 ?
C21 C9 1.52(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.53(7) . ?
C17 C20 1.76(7) . ?
C18 H18 0.9300 . ?
C18 C9 1.44(8) . ?
C9 C13 1.3900 . ?
C9 C11 1.3900 . ?
C9 C16 1.49(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.3900 . ?
C14 H14 0.9300 . ?
C14 C20 1.3900 . ?
C20 C10 1.3900 . ?
C20 C15 1.33(4) . ?
C20 C6 1.589(17) . ?
C10 H10 0.9300 . ?
C10 C11 1.3900 . ?
C11 H11 0.9300 . ?
C16 H16 0.9300 . ?
C16 C15 1.49(6) . ?
C15 H15 0.9300 . ?
C3 C3 0.58(3) 4 ?
C3 C4 1.3900 . ?
C3 C2 1.3900 . ?
C3 H3 0.94(2) . ?
C4 C4 1.08(3) 4 ?
C4 C7 1.3900 . ?
C7 H7 0.9300 . ?
C7 C6 1.3900 . ?
C6 C5 1.3900 . ?
C5 H5 0.9300 . ?
C5 C2 1.3900 . ?
C2 C2 1.13(3) 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
O6 Bi2 O6 73.9(4) . 4 ?
O6 Bi2 O5 128.3(3) 4 . ?
O6 Bi2 O5 54.8(3) 4 4 ?
O6 Bi2 O5 54.8(3) . . ?
O6 Bi2 O5 128.3(3) . 4 ?
O6 Bi2 C8 103.8(5) 4 . ?
O6 Bi2 C8 103.8(5) . . ?
O6 Bi2 O4 123.3(6) . . ?
O6 Bi2 O4 123.3(6) 4 . ?
O3 Bi2 O6 82.4(4) . . ?
O3 Bi2 O6 82.4(4) . 4 ?
O3 Bi2 O5 84.6(3) . 4 ?
O3 Bi2 O5 84.6(3) . . ?
O3 Bi2 C8 26.8(6) . . ?
O3 Bi2 O4 52.9(8) . . ?
O5 Bi2 O5 168.1(6) . 4 ?
O5 Bi2 C8 84.1(3) 4 . ?
O5 Bi2 C8 84.1(3) . . ?
O5 Bi2 O4 84.8(2) 4 . ?
O5 Bi2 O4 84.8(2) . . ?
O4 Bi2 C8 26.1(7) . . ?
O8 Bi1 O8 155.1(6) 3_656 2_656 ?
O8 Bi1 C44 149.6(3) 2_656 3_656 ?
O8 Bi1 C44 149.6(3) 3_656 2_656 ?
O8 Bi1 C44 26.7(2) 2_656 2_656 ?
O8 Bi1 C44 26.7(2) 3_656 3_656 ?
O8 Bi1 O1 80.7(3) 3_656 . ?
O8 Bi1 O1 80.7(3) 2_656 . ?
O8 Bi1 C1 78.0(3) 3_656 . ?
O8 Bi1 C1 78.0(3) 2_656 . ?
O2 Bi1 O8 77.9(3) . 3_656 ?
O2 Bi1 O8 77.9(3) . 2_656 ?
O2 Bi1 C44 80.7(3) . 3_656 ?
O2 Bi1 C44 80.7(3) . 2_656 ?
O2 Bi1 O1 54.0(5) . . ?
O2 Bi1 C1 27.0(4) . . ?
O2 Bi1 O7 84.6(4) . 2_656 ?
O2 Bi1 O7 84.6(4) . 3_656 ?
C44 Bi1 C44 128.1(4) 3_656 2_656 ?
C44 Bi1 C1 92.3(3) 3_656 . ?
C44 Bi1 C1 92.3(3) 2_656 . ?
O1 Bi1 C44 103.5(3) . 3_656 ?
O1 Bi1 C44 103.5(3) . 2_656 ?
O1 Bi1 C1 27.0(5) . . ?
O7 Bi1 O8 54.7(3) 2_656 2_656 ?
O7 Bi1 O8 127.7(3) 3_656 2_656 ?
O7 Bi1 O8 54.7(3) 3_656 3_656 ?
O7 Bi1 O8 127.7(3) 2_656 3_656 ?
O7 Bi1 C44 102.2(3) 2_656 3_656 ?
O7 Bi1 C44 28.1(3) 3_656 3_656 ?
O7 Bi1 C44 102.2(3) 3_656 2_656 ?
O7 Bi1 C44 28.1(3) 2_656 2_656 ?
O7 Bi1 O1 125.6(4) 2_656 . ?
O7 Bi1 O1 125.6(4) 3_656 . ?
O7 Bi1 C1 105.9(4) 3_656 . ?
O7 Bi1 C1 105.9(4) 2_656 . ?
O7 Bi1 O7 74.9(3) 2_656 3_656 ?
C28 C27 C26 125.1(14) . . ?
C32 C27 C26 116.7(10) . . ?
C22 O6 Bi2 97.1(5) . . ?
C23 C25 H25 119.4 . . ?
C23 C25 C26 121.2(7) . . ?
C26 C25 H25 119.4 . . ?
C44 O8 Bi1 87.6(6) . 3_656 ?
C1 O2 Bi1 98.7(12) . . ?
O8 C44 Bi1 65.7(5) . 3_656 ?
O8 C44 C42 122.1(7) . . ?
O8 C44 O7 121.5(8) . . ?
C42 C44 Bi1 168.5(9) . 3_656 ?
O7 C44 Bi1 55.9(4) . 3_656 ?
O7 C44 C42 116.1(8) . . ?
C42 C43 H43 120.4 . . ?
C42 C43 H43 120.4 4_565 . ?
C42 C43 C42 119.1(10) 4_565 . ?
C25 C23 C22 121.2(7) . . ?
C25 C23 C24 121.4(8) . . ?
C24 C23 C22 117.3(8) . . ?
C8 O3 Bi2 102.9(14) . . ?
C1 O1 Bi1 84.1(12) . . ?
O6 C22 C23 118.6(7) . . ?
O5 C22 O6 119.5(7) . . ?
O5 C22 C23 121.9(7) . . ?
C43 C42 C44 118.6(7) . . ?
C41 C42 C44 121.4(7) . . ?
C41 C42 C43 119.5(7) . . ?
C41 C40 C41 118.5(10) 4_565 . ?
C41 C40 C37 120.7(5) . . ?
C41 C40 C37 120.7(5) 4_565 . ?
O2 C1 Bi1 54.3(11) . . ?
O2 C1 C4 114.7(14) . . ?
O2 C1 C4 114.7(14) . 4 ?
O1 C1 Bi1 68.9(13) . . ?
O1 C1 O2 123(2) . . ?
O1 C1 C4 118.2(14) . . ?
O1 C1 C4 118.2(15) . 4 ?
C4 C1 Bi1 157.8(8) 4 . ?
C4 C1 Bi1 157.8(7) . . ?
C4 C1 C4 40.7(14) . 4 ?
C23 C24 C23 117.8(12) . 4_565 ?
C23 C24 H24 121.1 4_565 . ?
C23 C24 H24 121.1 . . ?
C33 C33 C30 120.1(14) 3_666 . ?
C33 C33 C34 120.2(17) 3_666 . ?
C34 C33 C30 119.7(16) . . ?
C33 C30 C31 118.4(12) . . ?
C29 C30 C33 128.0(10) . . ?
C22 O5 Bi2 88.5(5) . . ?
O3 C8 Bi2 50.3(10) . . ?
O3 C8 C2 114.8(18) . . ?
O3 C8 C2 114.8(19) . 4 ?
O4 C8 Bi2 69.3(13) . . ?
O4 C8 O3 120(2) . . ?
O4 C8 C2 121.3(17) . 4 ?
O4 C8 C2 121.3(17) . . ?
C2 C8 Bi2 155.7(9) 4 . ?
C2 C8 Bi2 155.7(8) . . ?
C2 C8 C2 41.3(12) 4 . ?
C44 O7 Bi1 96.1(5) . 3_656 ?
C35 C34 C33 127.5(14) . . ?
C39 C34 C33 117.1(12) . . ?
C42 C41 C40 121.0(7) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C25 C26 C27 121.5(6) 4_565 . ?
C25 C26 C27 121.5(6) . . ?
C25 C26 C25 117.0(11) 4_565 . ?
C36 C37 C40 128.2(15) . . ?
C38 C37 C40 118.2(12) . . ?
C8 O4 Bi2 84.6(11) . . ?
C37 C36 H36 119.0 . . ?
C37 C36 C35 122(2) . . ?
C35 C36 H36 119.0 . . ?
C27 C28 H28 118.8 . . ?
C29 C28 C27 122(2) . . ?
C29 C28 H28 118.8 . . ?
C30 C31 H31 121.0 . . ?
C32 C31 C30 118.1(18) . . ?
C32 C31 H31 121.0 . . ?
C34 C35 C36 125(2) . . ?
C34 C35 H35 117.3 . . ?
C36 C35 H35 117.3 . . ?
C27 C32 C31 120.1(15) . . ?
C27 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C30 C29 C28 126.4(18) . . ?
C30 C29 H29 116.8 . . ?
C28 C29 H29 116.8 . . ?
C37 C38 H38 118.8 . . ?
C39 C38 C37 122.5(16) . . ?
C39 C38 H38 118.8 . . ?
C34 C39 H39 120.6 . . ?
C38 C39 C34 118.8(18) . . ?
C38 C39 H39 120.6 . . ?
C21 C21 C9 121.3(12) 3_765 . ?
C21 C21 C9 121.3(12) 3_765 2_755 ?
C9 C21 C9 117(2) . 2_755 ?
C18 C17 H17 127.1 . . ?
C18 C17 C20 106(5) . . ?
C20 C17 H17 127.1 . . ?
C17 C18 H18 119.7 . . ?
C9 C18 C17 121(5) . . ?
C9 C18 H18 119.7 . . ?
C18 C9 C21 112(3) . . ?
C18 C9 C16 130(3) . . ?
C13 C9 C21 120.2(14) . . ?
C13 C9 C11 120.0 . . ?
C11 C9 C21 119.8(14) . . ?
C16 C9 C21 119(3) . . ?
C9 C13 H13 120.0 . . ?
C14 C13 C9 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C20 120.0 . . ?
C20 C14 H14 120.0 . . ?
C10 C20 C14 120.0 . . ?
C15 C20 C17 126(2) . . ?
C15 C20 C6 126(2) . . ?
C6 C20 C17 107(3) . . ?
C20 C10 H10 120.0 . . ?
C20 C10 C11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C11 H11 120.0 . . ?
C10 C11 C9 120.0 . . ?
C10 C11 H11 120.0 . . ?
C9 C16 H16 123.6 . . ?
C9 C16 C15 113(5) . . ?
C15 C16 H16 123.6 . . ?
C20 C15 C16 120(4) . . ?
C20 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C3 C3 C4 100.3(4) 4 . ?
C3 C3 C2 101.5(5) 4 . ?
C3 C3 H3 72.0(11) 4 . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 118(7) . . ?
C2 C3 H3 122(7) . . ?
C1 C4 C3 105.6(12) . 4 ?
C3 C4 C1 117.0(9) . . ?
C3 C4 C3 20.9(10) . 4 ?
C3 C4 C7 120.0 . . ?
C4 C4 C1 69.6(10) 4 . ?
C4 C4 C3 58.8(10) 4 4 ?
C4 C4 C3 79.7 4 . ?
C4 C4 C7 112.2 4 . ?
C7 C4 C1 122.3(9) . . ?
C7 C4 C3 124.86(12) . 4 ?
C4 C7 H7 120.0 . . ?
C6 C7 C4 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C6 C20 122.8(13) . . ?
C5 C6 C20 117.1(13) . . ?
C5 C6 C7 120.0 . . ?
C6 C5 H5 120.0 . . ?
C2 C5 C6 120.0 . . ?
C2 C5 H5 120.0 . . ?
C8 C2 C3 106.3(12) . 4 ?
C3 C2 C8 118.2(11) . . ?
C3 C2 C3 20.7(10) . 4 ?
C5 C2 C8 120.7(11) . . ?
C5 C2 C3 120.0 . . ?
C5 C2 C3 124.62(12) . 4 ?
C2 C2 C8 69.3(9) 4 . ?
C2 C2 C3 78.5 4 . ?
C2 C2 C3 57.9(10) 4 4 ?
C2 C2 C5 112.2 4 . ?

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 O6 C22 C23 178.9(9) . . . . ?
Bi2 O6 C22 O5 -4.1(13) . . . . ?
Bi2 O3 C8 O4 0.000(4) . . . . ?
Bi2 O3 C8 C2 -157.1(9) . . . 4 ?
Bi2 O3 C8 C2 157.1(8) . . . . ?
Bi2 C8 C2 C3 101(3) . . . 4 ?
Bi2 C8 C2 C3 83(3) . . . . ?
Bi2 C8 C2 C5 -109(3) . . . . ?
Bi2 C8 C2 C2 147(3) . . . 4 ?
Bi1 O8 C44 C42 170.4(12) 3_656 . . . ?
Bi1 O8 C44 O7 -2.3(13) 3_656 . . . ?
Bi1 O2 C1 O1 0.000(4) . . . . ?
Bi1 O2 C1 C4 -157.5(8) . . . . ?
Bi1 O2 C1 C4 157.5(9) . . . 4 ?
Bi1 C44 C42 C43 129(3) 3_656 . . . ?
Bi1 C44 C42 C41 -60(4) 3_656 . . . ?
Bi1 O1 C1 O2 0.000(3) . . . . ?
Bi1 O1 C1 C4 -156.8(10) . . . 4 ?
Bi1 O1 C1 C4 156.8(9) . . . . ?
Bi1 C1 C4 C3 -108(2) . . . 4 ?
Bi1 C1 C4 C3 -89(2) . . . . ?
Bi1 C1 C4 C4 -155(3) . . . 4 ?
Bi1 C1 C4 C7 101(2) . . . . ?
C27 C28 C29 C30 5(4) . . . . ?
O6 C22 O5 Bi2 3.7(12) . . . . ?
C25 C23 C22 O6 3.8(17) . . . . ?
C25 C23 C22 O5 -173.2(13) . . . . ?
C25 C23 C24 C23 1(2) . . . 4_565 ?
O8 C44 C42 C43 -2(2) . . . . ?
O8 C44 C42 C41 169.8(14) . . . . ?
O8 C44 O7 Bi1 2.6(15) . . . 3_656 ?
O2 C1 C4 C3 -33.7(11) . . . . ?
O2 C1 C4 C3 -52.5(13) . . . 4 ?
O2 C1 C4 C4 -99.8(9) . . . 4 ?
O2 C1 C4 C7 156.1(8) . . . . ?
C44 C42 C41 C40 -174.7(13) . . . . ?
C43 C42 C41 C40 -3(2) . . . . ?
C23 C25 C26 C27 -177.4(14) . . . . ?
C23 C25 C26 C25 1(2) . . . 4_565 ?
C23 C22 O5 Bi2 -179.3(10) . . . . ?
O3 C8 O4 Bi2 0.000(3) . . . . ?
O3 C8 C2 C3 36.3(10) . . . . ?
O3 C8 C2 C3 54.7(12) . . . 4 ?
O3 C8 C2 C5 -155.7(9) . . . . ?
O3 C8 C2 C2 100.0(11) . . . 4 ?
O1 C1 C4 C3 148.8(8) . . . 4 ?
O1 C1 C4 C3 167.6(8) . . . . ?
O1 C1 C4 C4 101.5(11) . . . 4 ?
O1 C1 C4 C7 -2.6(14) . . . . ?
C22 C23 C24 C23 179.3(10) . . . 4_565 ?
C42 C44 O7 Bi1 -170.6(9) . . . 3_656 ?
C42 C43 C42 C44 -177.0(10) 4_565 . . . ?
C42 C43 C42 C41 11(3) 4_565 . . . ?
C40 C37 C36 C35 172(2) . . . . ?
C40 C37 C38 C39 172(2) . . . . ?
C1 C4 C7 C6 169.9(12) . . . . ?
C24 C23 C22 O6 -174.4(12) . . . . ?
C24 C23 C22 O5 9(2) . . . . ?
C33 C33 C30 C31 -57.4(13) 3_666 . . . ?
C33 C33 C30 C29 -130.7(19) 3_666 . . . ?
C33 C33 C34 C35 131(2) 3_666 . . . ?
C33 C33 C34 C39 59.6(17) 3_666 . . . ?
C33 C30 C31 C32 177.7(19) . . . . ?
C33 C30 C29 C28 173.6(19) . . . . ?
C33 C34 C35 C36 -177(2) . . . . ?
C33 C34 C39 C38 -176(2) . . . . ?
C30 C33 C34 C35 -49(2) . . . . ?
C30 C33 C34 C39 -120.4(17) . . . . ?
C30 C31 C32 C27 -4(3) . . . . ?
O7 C44 C42 C43 171.5(13) . . . . ?
O7 C44 C42 C41 -17.0(18) . . . . ?
C34 C33 C30 C31 122.6(13) . . . . ?
C34 C33 C30 C29 49.3(19) . . . . ?
C41 C40 C41 C42 -5(2) 4_565 . . . ?
C41 C40 C37 C36 139(2) . . . . ?
C41 C40 C37 C36 -41(3) 4_565 . . . ?
C41 C40 C37 C38 -148.9(18) . . . . ?
C41 C40 C37 C38 31(3) 4_565 . . . ?
C26 C27 C28 C29 180(2) . . . . ?
C26 C27 C32 C31 -176.1(19) . . . . ?
C26 C25 C23 C22 -179.0(12) . . . . ?
C26 C25 C23 C24 -1(2) . . . . ?
C37 C40 C41 C42 175.2(16) . . . . ?
C37 C36 C35 C34 3(4) . . . . ?
C37 C38 C39 C34 2(4) . . . . ?
O4 C8 C2 C3 -148.6(9) . . . 4 ?
O4 C8 C2 C3 -167.0(8) . . . . ?
O4 C8 C2 C5 1.0(14) . . . . ?
O4 C8 C2 C2 -103.3(12) . . . 4 ?
C28 C27 C26 C25 41(2) . . . 4_565 ?
C28 C27 C26 C25 -141.3(16) . . . . ?
C32 C27 C26 C25 -28(3) . . . 4_565 ?
C32 C27 C26 C25 149.5(17) . . . . ?
C21 C21 C9 C18 -57(3) 3_765 . . . ?
C21 C21 C9 C13 51.3(17) 3_765 . . . ?
C21 C21 C9 C11 -129.2(14) 3_765 . . . ?
C21 C21 C9 C16 122(3) 3_765 . . . ?
C21 C9 C13 C14 180(2) . . . . ?
C21 C9 C11 C10 -180(2) . . . . ?
C21 C9 C16 C15 169(3) . . . . ?
C17 C18 C9 C21 -178(4) . . . . ?
C17 C18 C9 C16 3(7) . . . . ?
C17 C20 C15 C16 -27(5) . . . . ?
C17 C20 C6 C7 -33(3) . . . . ?
C17 C20 C6 C5 143(2) . . . . ?
C18 C17 C20 C15 15(5) . . . . ?
C18 C17 C20 C6 -176(3) . . . . ?
C18 C9 C16 C15 -12(6) . . . . ?
C9 C21 C9 C18 123(3) 2_755 . . . ?
C9 C21 C9 C13 -128.7(17) 2_755 . . . ?
C9 C21 C9 C11 50.8(14) 2_755 . . . ?
C9 C21 C9 C16 -58(3) 2_755 . . . ?
C9 C13 C14 C20 0.0 . . . . ?
C9 C16 C15 C20 23(5) . . . . ?
C13 C9 C11 C10 0.0 . . . . ?
C13 C14 C20 C10 0.0 . . . . ?
C14 C20 C10 C11 0.0 . . . . ?
C20 C17 C18 C9 -2(6) . . . . ?
C20 C10 C11 C9 0.0 . . . . ?
C20 C6 C5 C2 -176.7(15) . . . . ?
C11 C9 C13 C14 0.0 . . . . ?
C15 C20 C6 C7 135(3) . . . . ?
C15 C20 C6 C5 -48(3) . . . . ?
C3 C3 C4 C1 -60.7(8) 4 . . . ?
C3 C3 C4 C4 0.0(5) 4 . . 4 ?
C3 C3 C4 C7 109.8(5) 4 . . . ?
C3 C3 C2 C8 58.9(8) 4 . . . ?
C3 C3 C2 C5 -109.2(5) 4 . . . ?
C3 C3 C2 C2 0.0(5) 4 . . 4 ?
C3 C4 C7 C6 24.1(12) 4 . . . ?
C3 C4 C7 C6 0.0 . . . . ?
C4 C1 C4 C3 47.4(13) 4 . . 4 ?
C4 C1 C4 C3 66.2(7) 4 . . . ?
C4 C1 C4 C7 -104.0(6) 4 . . . ?
C4 C3 C2 C8 168.0(11) . . . . ?
C4 C3 C2 C3 109.2(5) . . . 4 ?
C4 C3 C2 C5 0.0 . . . . ?
C4 C3 C2 C2 109.2 . . . 4 ?
C4 C4 C7 C6 90.7 4 . . . ?
C4 C7 C6 C20 176.5(16) . . . . ?
C4 C7 C6 C5 0.0 . . . . ?
C7 C6 C5 C2 0.0 . . . . ?
C6 C20 C15 C16 167(3) . . . . ?
C6 C5 C2 C8 -167.7(11) . . . . ?
C6 C5 C2 C3 0.0 . . . . ?
C6 C5 C2 C3 -23.9(12) . . . 4 ?
C6 C5 C2 C2 -89.3 . . . 4 ?
C2 C8 O4 Bi2 155.6(9) 4 . . . ?
C2 C8 O4 Bi2 -155.6(8) . . . . ?
C2 C8 C2 C3 -63.7(8) 4 . . . ?
C2 C8 C2 C3 -45.4(13) 4 . . 4 ?
C2 C8 C2 C5 104.2(6) 4 . . . ?
C2 C3 C4 C1 -170.4(11) . . . . ?
C2 C3 C4 C3 -109.8(5) . . . 4 ?
C2 C3 C4 C4 -109.8 . . . 4 ?
C2 C3 C4 C7 0.0 . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.033
_oxdiff_exptl_absorpt_empirical_full_min 0.630
_oxdiff_exptl_crystal_thickness  1000.0
