#------------------------------------------------------------------------------
#$Date: 2021-12-07 05:06:54 +0200 (Tue, 07 Dec 2021) $
#$Revision: 271171 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/38/7243805.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7243805
loop_
_publ_author_name
'Adcock, Alyssa K.'
'Marwitz, Alexander C.'
'Sanz, Lulio A.'
'Lee Ayscue, R.'
'Bertke, Jeffery A.'
'Knope, Karah E.'
_publ_section_title
;
 Synthesis, structural characterization, and luminescence properties of
 heteroleptic bismuth-organic compounds
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              8183
_journal_page_last               8197
_journal_paper_doi               10.1039/D1CE01242H
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C31 H19 Bi Br F6 N3 O4 S2'
_chemical_formula_sum            'C31 H19 Bi Br F6 N3 O4 S2'
_chemical_formula_weight         964.50
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-04-30 deposited with the CCDC.	2021-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                91.545(2)
_cell_angle_beta                 92.281(2)
_cell_angle_gamma                109.003(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2659(6)
_cell_length_b                   10.8192(6)
_cell_length_c                   14.9442(8)
_cell_measurement_reflns_used    9648
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.38
_cell_volume                     1566.73(15)
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2014.9-0 (Bruker, 2014)'
_computing_data_reduction
; 
SAINT V8.34A, XPREP v2014/2, SADABS V2014/4 (Bruker, 2014) 
;
_computing_molecular_graphics    'ShelXle (Sheldrick, 2011)'
_computing_publication_material  'enCIFer V1.6.1. (IUCr, 2017)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      101(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Bruker D8 Quest/Photon 100'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            48006
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         26.414
_diffrn_reflns_theta_min         1.993
_exptl_absorpt_coefficient_mu    7.114
_exptl_absorpt_correction_T_max  0.7942
_exptl_absorpt_correction_T_min  0.3212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker, 2014)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.045
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thick needle'
_exptl_crystal_F_000             924
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.048
_refine_diff_density_max         1.176
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         6435
_refine_ls_number_restraints     104
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0157
_refine_ls_R_factor_gt           0.0144
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0113P)²+1.9603P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0334
_refine_ls_wR_factor_ref         0.0338
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6196
_reflns_number_total             6436
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce01242h2.cif
_cod_data_source_block           pbar1
_cod_depositor_comments
'Adding full bibliography for 7243803--7243808.cif.'
_cod_database_code               7243805
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.286
_shelx_estimated_absorpt_t_max   0.726
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.69895(2) 0.79207(2) 0.30777(2) 0.00935(3) Uani 1 1 d . . . . .
Br1 Br 0.45249(2) 0.78343(2) 0.37728(2) 0.01573(5) Uani 1 1 d . . . . .
S11 S 0.51438(6) 0.30181(5) 0.39263(4) 0.01441(11) Uani 1 1 d . . . . .
F11 F 0.30195(18) 0.52900(16) 0.02572(11) 0.0420(5) Uani 1 1 d . . . . .
F12 F 0.35712(16) 0.73187(15) 0.06630(10) 0.0311(4) Uani 1 1 d . . . . .
F13 F 0.49236(16) 0.66608(16) -0.01293(9) 0.0311(4) Uani 1 1 d . . . . .
O11 O 0.58801(17) 0.71653(15) 0.16130(10) 0.0166(3) Uani 1 1 d . . . . .
O12 O 0.58870(16) 0.55350(14) 0.31107(10) 0.0141(3) Uani 1 1 d . . . . .
C11 C 0.4079(3) 0.6329(2) 0.05434(16) 0.0213(5) Uani 1 1 d . . . . .
C12 C 0.4848(2) 0.6148(2) 0.13999(14) 0.0141(4) Uani 1 1 d . . . . .
C13 C 0.4380(2) 0.4972(2) 0.18036(15) 0.0146(4) Uani 1 1 d . . . . .
H13 H 0.359785 0.431012 0.153512 0.018 Uiso 1 1 calc R U . . .
C14 C 0.5009(2) 0.4694(2) 0.26063(14) 0.0111(4) Uani 1 1 d . . . . .
C15 C 0.4624(2) 0.3330(2) 0.28723(14) 0.0116(4) Uani 1 1 d . . . . .
C16 C 0.3933(2) 0.2176(2) 0.23642(15) 0.0117(4) Uani 1 1 d . . . . .
H16 H 0.355055 0.214278 0.177103 0.014 Uiso 1 1 calc R U . . .
C17 C 0.3886(2) 0.1060(2) 0.28645(16) 0.0166(5) Uani 1 1 d . . . . .
H17 H 0.347230 0.018644 0.263396 0.020 Uiso 1 1 calc R U . . .
C18 C 0.4490(2) 0.1368(2) 0.37037(16) 0.0162(5) Uani 1 1 d . . . . .
H18 H 0.454192 0.073572 0.412005 0.019 Uiso 1 1 calc R U . . .
F21 F 0.9488(2) 0.49385(16) 0.15995(12) 0.0421(4) Uani 1 1 d . . . . .
F22 F 1.02876(18) 0.51756(16) 0.29526(11) 0.0371(4) Uani 1 1 d . . . . .
F23 F 1.15820(18) 0.61097(17) 0.19154(15) 0.0509(5) Uani 1 1 d . . . . .
O21 O 0.88634(18) 0.67846(16) 0.28715(12) 0.0220(4) Uani 1 1 d . . . . .
O22 O 0.92668(16) 0.94414(15) 0.24516(11) 0.0173(3) Uani 1 1 d . . . . .
C21 C 1.0316(3) 0.5816(2) 0.21945(18) 0.0237(5) Uani 1 1 d . . . . .
C22 C 0.9807(2) 0.6988(2) 0.23321(15) 0.0157(5) Uani 1 1 d . . . . .
C23 C 1.0421(2) 0.8072(2) 0.18385(15) 0.0175(5) Uani 1 1 d . . . . .
H23 H 1.110429 0.803250 0.143843 0.021 Uiso 1 1 calc R U . . .
C24 C 1.0080(2) 0.9233(2) 0.19024(14) 0.0142(4) Uani 1 1 d . . . . .
C25 C 1.0712(2) 1.0297(2) 0.13005(15) 0.0170(5) Uani 1 1 d D . . . .
C26A C 1.1610(17) 1.0280(18) 0.0607(11) 0.018(2) Uani 0.630(3) 1 d D U P A 1
H26A H 1.196522 0.959145 0.047289 0.022 Uiso 0.630(3) 1 calc R U P A 1
C27A C 1.1900(10) 1.1493(6) 0.0132(7) 0.0212(13) Uani 0.630(3) 1 d D U P A 1
H27A H 1.247575 1.169253 -0.036204 0.025 Uiso 0.630(3) 1 calc R U P A 1
C28A C 1.1262(9) 1.2306(9) 0.0470(4) 0.0209(16) Uani 0.630(3) 1 d D U P A 1
H28A H 1.134734 1.313896 0.024291 0.025 Uiso 0.630(3) 1 calc R U P A 1
S21A S 1.0287(4) 1.1664(2) 0.1349(3) 0.0195(4) Uani 0.630(3) 1 d D U P A 1
C26B C 1.036(2) 1.1465(16) 0.1369(16) 0.022(3) Uani 0.370(3) 1 d D U P A 2
H26B H 0.976910 1.164188 0.179195 0.027 Uiso 0.370(3) 1 calc R U P A 2
C27B C 1.1054(15) 1.2345(15) 0.0684(8) 0.018(2) Uani 0.370(3) 1 d D U P A 2
H27B H 1.096331 1.318105 0.060003 0.022 Uiso 0.370(3) 1 calc R U P A 2
C28B C 1.1841(17) 1.1840(10) 0.0182(12) 0.020(2) Uani 0.370(3) 1 d D U P A 2
H28B H 1.236644 1.227957 -0.029303 0.024 Uiso 0.370(3) 1 calc R U P A 2
S21B S 1.1780(8) 1.0318(8) 0.0500(5) 0.0197(9) Uani 0.370(3) 1 d D U P A 2
C31 C 0.6298(2) 1.0043(2) 0.16312(15) 0.0175(5) Uani 1 1 d . . . . .
H31 H 0.587750 0.923557 0.130393 0.021 Uiso 1 1 calc R U . . .
C32 C 0.6373(3) 1.1192(2) 0.12191(16) 0.0196(5) Uani 1 1 d . . . . .
H32 H 0.599939 1.117457 0.062532 0.024 Uiso 1 1 calc R U . . .
C33 C 0.7004(2) 1.2363(2) 0.16889(16) 0.0181(5) Uani 1 1 d . . . . .
H33 H 0.708589 1.316904 0.142001 0.022 Uiso 1 1 calc R U . . .
C34 C 0.7515(2) 1.2349(2) 0.25593(15) 0.0152(4) Uani 1 1 d . . . . .
H34 H 0.795506 1.314603 0.289328 0.018 Uiso 1 1 calc R U . . .
C35 C 0.7380(2) 1.1156(2) 0.29402(14) 0.0116(4) Uani 1 1 d . . . . .
C36 C 0.7862(2) 1.1075(2) 0.38814(14) 0.0112(4) Uani 1 1 d . . . . .
C37 C 0.8268(2) 1.2167(2) 0.44712(15) 0.0135(4) Uani 1 1 d . . . . .
H37 H 0.823906 1.298820 0.428014 0.016 Uiso 1 1 calc R U . . .
C38 C 0.8712(2) 1.2039(2) 0.53369(15) 0.0151(4) Uani 1 1 d . . . . .
H38 H 0.900694 1.277727 0.574433 0.018 Uiso 1 1 calc R U . . .
C39 C 0.8724(2) 1.0835(2) 0.56078(15) 0.0135(4) Uani 1 1 d . . . . .
H39 H 0.903068 1.073425 0.620128 0.016 Uiso 1 1 calc R U . . .
C310 C 0.8281(2) 0.9767(2) 0.49969(14) 0.0104(4) Uani 1 1 d . . . . .
C311 C 0.8218(2) 0.8431(2) 0.52511(14) 0.0112(4) Uani 1 1 d . . . . .
C312 C 0.8612(2) 0.8171(2) 0.61087(14) 0.0132(4) Uani 1 1 d . . . . .
H312 H 0.898291 0.886302 0.654670 0.016 Uiso 1 1 calc R U . . .
C313 C 0.8458(2) 0.6895(2) 0.63169(15) 0.0154(5) Uani 1 1 d . . . . .
H313 H 0.869743 0.670066 0.690452 0.018 Uiso 1 1 calc R U . . .
C314 C 0.7952(2) 0.5905(2) 0.56642(15) 0.0160(5) Uani 1 1 d . . . . .
H314 H 0.783176 0.502131 0.579429 0.019 Uiso 1 1 calc R U . . .
C315 C 0.7628(2) 0.6235(2) 0.48178(15) 0.0153(5) Uani 1 1 d . . . . .
H315 H 0.731176 0.556411 0.436000 0.018 Uiso 1 1 calc R U . . .
N31 N 0.67897(19) 1.00186(17) 0.24696(12) 0.0123(4) Uani 1 1 d . . . . .
N32 N 0.78610(18) 0.98966(17) 0.41468(12) 0.0100(3) Uani 1 1 d . . . . .
N33 N 0.77396(18) 0.74612(17) 0.46169(12) 0.0115(4) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
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
O11 Bi1 O12 72.56(5) . . ?
O11 Bi1 N33 150.61(5) . . ?
O12 Bi1 N33 78.31(5) . . ?
O11 Bi1 N32 143.62(5) . . ?
O12 Bi1 N32 139.61(5) . . ?
N33 Bi1 N32 65.12(6) . . ?
O11 Bi1 N31 78.62(5) . . ?
O12 Bi1 N31 145.11(5) . . ?
N33 Bi1 N31 129.97(6) . . ?
N32 Bi1 N31 65.06(6) . . ?
O11 Bi1 O22 94.45(5) . . ?
O12 Bi1 O22 134.30(5) . . ?
N33 Bi1 O22 103.28(5) . . ?
N32 Bi1 O22 73.46(5) . . ?
N31 Bi1 O22 66.25(5) . . ?
O11 Bi1 O21 93.45(6) . . ?
O12 Bi1 O21 70.94(5) . . ?
N33 Bi1 O21 73.14(6) . . ?
N32 Bi1 O21 111.44(6) . . ?
N31 Bi1 O21 130.94(5) . . ?
O22 Bi1 O21 66.27(5) . . ?
O11 Bi1 Br1 91.55(4) . . ?
O12 Bi1 Br1 80.47(4) . . ?
N33 Bi1 Br1 87.33(4) . . ?
N32 Bi1 Br1 81.28(4) . . ?
N31 Bi1 Br1 81.09(4) . . ?
O22 Bi1 Br1 144.78(4) . . ?
O21 Bi1 Br1 147.92(4) . . ?
C18 S11 C15 91.53(11) . . ?
C12 O11 Bi1 128.78(14) . . ?
C14 O12 Bi1 134.11(14) . . ?
F11 C11 F13 107.3(2) . . ?
F11 C11 F12 106.5(2) . . ?
F13 C11 F12 105.81(19) . . ?
F11 C11 C12 115.06(19) . . ?
F13 C11 C12 111.3(2) . . ?
F12 C11 C12 110.39(19) . . ?
O11 C12 C13 130.3(2) . . ?
O11 C12 C11 111.45(19) . . ?
C13 C12 C11 118.2(2) . . ?
C12 C13 C14 123.2(2) . . ?
C12 C13 H13 118.4 . . ?
C14 C13 H13 118.4 . . ?
O12 C14 C13 124.8(2) . . ?
O12 C14 C15 116.74(19) . . ?
C13 C14 C15 118.43(19) . . ?
C16 C15 C14 129.2(2) . . ?
C16 C15 S11 112.09(16) . . ?
C14 C15 S11 118.59(16) . . ?
C15 C16 C17 110.3(2) . . ?
C15 C16 H16 124.8 . . ?
C17 C16 H16 124.8 . . ?
C18 C17 C16 113.5(2) . . ?
C18 C17 H17 123.3 . . ?
C16 C17 H17 123.3 . . ?
C17 C18 S11 112.52(17) . . ?
C17 C18 H18 123.7 . . ?
S11 C18 H18 123.7 . . ?
C22 O21 Bi1 130.65(14) . . ?
C24 O22 Bi1 132.27(14) . . ?
F23 C21 F21 107.0(2) . . ?
F23 C21 F22 106.8(2) . . ?
F21 C21 F22 105.4(2) . . ?
F23 C21 C22 114.8(2) . . ?
F21 C21 C22 110.9(2) . . ?
F22 C21 C22 111.3(2) . . ?
O21 C22 C23 130.5(2) . . ?
O21 C22 C21 113.1(2) . . ?
C23 C22 C21 116.4(2) . . ?
C22 C23 C24 123.1(2) . . ?
C22 C23 H23 118.5 . . ?
C24 C23 H23 118.5 . . ?
O22 C24 C23 124.5(2) . . ?
O22 C24 C25 116.4(2) . . ?
C23 C24 C25 119.1(2) . . ?
C26A C25 C24 127.0(8) . . ?
C26B C25 C24 118.7(8) . . ?
C26B C25 S21B 113.0(7) . . ?
C24 C25 S21B 128.2(3) . . ?
C26A C25 S21A 113.1(7) . . ?
C24 C25 S21A 119.7(2) . . ?
C25 C26A C27A 108.8(13) . . ?
C25 C26A H26A 125.6 . . ?
C27A C26A H26A 125.6 . . ?
C28A C27A C26A 113.0(11) . . ?
C28A C27A H27A 123.5 . . ?
C26A C27A H27A 123.5 . . ?
C27A C28A S21A 112.3(8) . . ?
C27A C28A H28A 123.8 . . ?
S21A C28A H28A 123.8 . . ?
C25 S21A C28A 92.8(4) . . ?
C25 C26B C27B 108.9(14) . . ?
C25 C26B H26B 125.6 . . ?
C27B C26B H26B 125.6 . . ?
C28B C27B C26B 112.6(16) . . ?
C28B C27B H27B 123.7 . . ?
C26B C27B H27B 123.7 . . ?
C27B C28B S21B 112.1(14) . . ?
C27B C28B H28B 123.9 . . ?
S21B C28B H28B 123.9 . . ?
C25 S21B C28B 93.4(7) . . ?
N31 C31 C32 122.8(2) . . ?
N31 C31 H31 118.6 . . ?
C32 C31 H31 118.6 . . ?
C33 C32 C31 118.5(2) . . ?
C33 C32 H32 120.7 . . ?
C31 C32 H32 120.7 . . ?
C32 C33 C34 119.1(2) . . ?
C32 C33 H33 120.5 . . ?
C34 C33 H33 120.5 . . ?
C33 C34 C35 119.5(2) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
N31 C35 C34 121.0(2) . . ?
N31 C35 C36 117.01(18) . . ?
C34 C35 C36 121.9(2) . . ?
N32 C36 C37 121.3(2) . . ?
N32 C36 C35 117.23(19) . . ?
C37 C36 C35 121.48(19) . . ?
C38 C37 C36 119.1(2) . . ?
C38 C37 H37 120.4 . . ?
C36 C37 H37 120.4 . . ?
C39 C38 C37 119.7(2) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C38 C39 C310 118.9(2) . . ?
C38 C39 H39 120.5 . . ?
C310 C39 H39 120.5 . . ?
N32 C310 C39 121.33(19) . . ?
N32 C310 C311 116.76(18) . . ?
C39 C310 C311 121.89(19) . . ?
N33 C311 C312 120.6(2) . . ?
N33 C311 C310 117.19(18) . . ?
C312 C311 C310 122.19(19) . . ?
C313 C312 C311 119.4(2) . . ?
C313 C312 H312 120.3 . . ?
C311 C312 H312 120.3 . . ?
C314 C313 C312 119.5(2) . . ?
C314 C313 H313 120.2 . . ?
C312 C313 H313 120.2 . . ?
C315 C314 C313 118.2(2) . . ?
C315 C314 H314 120.9 . . ?
C313 C314 H314 120.9 . . ?
N33 C315 C314 122.6(2) . . ?
N33 C315 H315 118.7 . . ?
C314 C315 H315 118.7 . . ?
C31 N31 C35 119.04(19) . . ?
C31 N31 Bi1 120.63(14) . . ?
C35 N31 Bi1 119.50(14) . . ?
C36 N32 C310 119.64(18) . . ?
C36 N32 Bi1 120.09(14) . . ?
C310 N32 Bi1 120.23(13) . . ?
C315 N33 C311 119.57(19) . . ?
C315 N33 Bi1 119.71(14) . . ?
C311 N33 Bi1 120.70(14) . . ?
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 O11 2.4196(15) . ?
Bi1 O12 2.4606(15) . ?
Bi1 N33 2.5102(18) . ?
Bi1 N32 2.5257(17) . ?
Bi1 N31 2.5336(18) . ?
Bi1 O22 2.6077(16) . ?
Bi1 O21 2.6216(16) . ?
Bi1 Br1 2.7477(3) . ?
S11 C18 1.708(2) . ?
S11 C15 1.720(2) . ?
F11 C11 1.331(3) . ?
F12 C11 1.345(3) . ?
F13 C11 1.333(3) . ?
O11 C12 1.276(3) . ?
O12 C14 1.258(3) . ?
C11 C12 1.528(3) . ?
C12 C13 1.372(3) . ?
C13 C14 1.425(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.468(3) . ?
C15 C16 1.403(3) . ?
C16 C17 1.425(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.360(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
F21 C21 1.335(3) . ?
F22 C21 1.340(3) . ?
F23 C21 1.321(3) . ?
O21 C22 1.253(3) . ?
O22 C24 1.260(3) . ?
C21 C22 1.533(3) . ?
C22 C23 1.385(3) . ?
C23 C24 1.411(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.474(3) . ?
C25 C26A 1.419(13) . ?
C25 C26B 1.425(14) . ?
C25 S21B 1.650(6) . ?
C25 S21A 1.673(3) . ?
C26A C27A 1.458(16) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.354(7) . ?
C27A H27A 0.9500 . ?
C28A S21A 1.706(7) . ?
C28A H28A 0.9500 . ?
C26B C27B 1.461(18) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.352(9) . ?
C27B H27B 0.9500 . ?
C28B S21B 1.708(10) . ?
C28B H28B 0.9500 . ?
C31 N31 1.336(3) . ?
C31 C32 1.383(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.378(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.386(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.392(3) . ?
C34 H34 0.9500 . ?
C35 N31 1.345(3) . ?
C35 C36 1.487(3) . ?
C36 N32 1.345(3) . ?
C36 C37 1.392(3) . ?
C37 C38 1.380(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.378(3) . ?
C38 H38 0.9500 . ?
C39 C310 1.393(3) . ?
C39 H39 0.9500 . ?
C310 N32 1.351(3) . ?
C310 C311 1.486(3) . ?
C311 N33 1.347(3) . ?
C311 C312 1.392(3) . ?
C312 C313 1.383(3) . ?
C312 H312 0.9500 . ?
C313 C314 1.382(3) . ?
C313 H313 0.9500 . ?
C314 C315 1.381(3) . ?
C314 H314 0.9500 . ?
C315 N33 1.337(3) . ?
C315 H315 0.9500 . ?
