#------------------------------------------------------------------------------
#$Date: 2021-12-07 04:06:54 +0100 (mar 07 de dic de 2021) $
#$Revision: 271171 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/38/7243807.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_7243807
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 Cl F6 N3 O4 S2'
_chemical_formula_sum            'C31 H19 Bi Cl F6 N3 O4 S2'
_chemical_formula_weight         920.04
_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                91.665(2)
_cell_angle_beta                 91.689(2)
_cell_angle_gamma                109.018(2)
_cell_formula_units_Z            2
_cell_length_a                   10.3216(5)
_cell_length_b                   10.7535(5)
_cell_length_c                   14.8647(7)
_cell_measurement_reflns_used    9838
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.43
_cell_measurement_theta_min      2.38
_cell_volume                     1557.84(13)
_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      100(2)
_diffrn_measured_fraction_theta_full 1.000
_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  0.0445
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 1.000
_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            50035
_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         26.449
_diffrn_reflns_theta_min         2.089
_exptl_absorpt_coefficient_mu    5.958
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker, 2014)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.961
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.133
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.056
_refine_diff_density_max         0.975
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         6421
_refine_ls_number_restraints     256
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0207
_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)+(0.0154P)²+1.4653P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0381
_refine_ls_wR_factor_ref         0.0393
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5864
_reflns_number_total             6421
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce01242h2.cif
_cod_data_source_block           pbar1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7243803--7243808.cif.'
_cod_database_code               7243807
_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   0.505
_shelx_estimated_absorpt_t_max   0.731
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 0.69650(2) 0.79187(2) 0.30911(2) 0.01197(4) Uani 1 1 d . . . . .
Cl1 Cl 0.46885(7) 0.78766(7) 0.37952(5) 0.02028(15) Uani 1 1 d . . . . .
C11 C 1.0337(3) 0.5813(3) 0.2213(2) 0.0293(8) Uani 1 1 d . . . . .
C12 C 0.9796(3) 0.6966(3) 0.23325(19) 0.0192(6) Uani 1 1 d . . . . .
C13 C 1.0414(3) 0.8066(3) 0.18441(19) 0.0189(6) Uani 1 1 d . . . . .
H13 H 1.111076 0.803404 0.144889 0.023 Uiso 1 1 calc R U . . .
C14 C 1.0069(3) 0.9228(3) 0.19006(18) 0.0166(6) Uani 1 1 d . . . . .
C15 C 1.0705(3) 1.0299(3) 0.12998(18) 0.0193(6) Uani 1 1 d D . . . .
C16A C 1.1581(18) 1.028(2) 0.0603(12) 0.022(3) Uani 0.626(4) 1 d D U P A 1
H16A H 1.191925 0.958171 0.046058 0.026 Uiso 0.626(4) 1 calc R U P A 1
C17A C 1.1895(12) 1.1507(7) 0.0129(8) 0.0244(16) Uani 0.626(4) 1 d D U P A 1
H17A H 1.248687 1.170667 -0.036179 0.029 Uiso 0.626(4) 1 calc R U P A 1
C18A C 1.1256(10) 1.2333(10) 0.0461(5) 0.0239(18) Uani 0.626(4) 1 d D U P A 1
H18A H 1.134202 1.316965 0.023057 0.029 Uiso 0.626(4) 1 calc R U P A 1
S11A S 1.0275(4) 1.1676(3) 0.1349(3) 0.0221(5) Uani 0.626(4) 1 d D U P A 1
C16B C 1.036(3) 1.1458(18) 0.1370(18) 0.025(4) Uani 0.374(4) 1 d D U P A 2
H16B H 0.977225 1.163540 0.179976 0.030 Uiso 0.374(4) 1 calc R U P A 2
C17B C 1.1048(17) 1.2344(17) 0.0679(9) 0.022(2) Uani 0.374(4) 1 d D U P A 2
H17B H 1.093836 1.317586 0.059105 0.027 Uiso 0.374(4) 1 calc R U P A 2
C18B C 1.1859(19) 1.1858(11) 0.0174(13) 0.022(2) Uani 0.374(4) 1 d D U P A 2
H18B H 1.239637 1.231179 -0.029700 0.026 Uiso 0.374(4) 1 calc R U P A 2
S11B S 1.1792(8) 1.0326(9) 0.0494(5) 0.0217(10) Uani 0.374(4) 1 d D U P A 2
O11 O 0.8819(2) 0.6743(2) 0.28537(14) 0.0263(5) Uani 1 1 d . . . . .
O12 O 0.9247(2) 0.94319(19) 0.24533(13) 0.0201(4) Uani 1 1 d . . . . .
F11 F 0.9607(3) 0.4944(2) 0.15796(15) 0.0527(6) Uani 1 1 d . . . . .
F12 F 1.0227(2) 0.51300(19) 0.29664(14) 0.0421(5) Uani 1 1 d . . . . .
F13 F 1.1635(2) 0.6143(2) 0.2005(2) 0.0661(8) Uani 1 1 d . . . . .
C21 C 0.4068(3) 0.6324(3) 0.0561(2) 0.0262(7) Uani 1 1 d . . . . .
C22 C 0.4821(3) 0.6133(3) 0.14177(18) 0.0175(6) Uani 1 1 d . . . . .
C23 C 0.4366(3) 0.4952(3) 0.18238(19) 0.0179(6) Uani 1 1 d . . . . .
H23 H 0.359531 0.428240 0.155447 0.022 Uiso 1 1 calc R U . . .
C24 C 0.4982(3) 0.4672(3) 0.26279(18) 0.0137(6) Uani 1 1 d . . . . .
C25 C 0.4604(3) 0.3299(3) 0.28934(18) 0.0143(6) Uani 1 1 d D . . . .
C26A C 0.3958(8) 0.2177(6) 0.2404(4) 0.0183(9) Uani 0.932(3) 1 d D U P B 1
H26A H 0.358993 0.216227 0.180888 0.022 Uiso 0.932(3) 1 calc R U P B 1
C27A C 0.3883(6) 0.1014(3) 0.2870(2) 0.0184(7) Uani 0.932(3) 1 d D U P B 1
H27A H 0.347298 0.014401 0.262289 0.022 Uiso 0.932(3) 1 calc R U P B 1
C28A C 0.4477(4) 0.1316(3) 0.3719(2) 0.0168(8) Uani 0.932(3) 1 d D U P B 1
H28A H 0.453038 0.067520 0.413195 0.020 Uiso 0.932(3) 1 calc R U P B 1
S21A S 0.51139(9) 0.29806(8) 0.39506(5) 0.0150(3) Uani 0.932(3) 1 d D U P B 1
C26B C 0.516(6) 0.309(3) 0.367(2) 0.017(4) Uani 0.068(3) 1 d D U P B 2
H26B H 0.582692 0.373155 0.404576 0.021 Uiso 0.068(3) 1 calc R U P B 2
C27B C 0.460(6) 0.172(3) 0.385(2) 0.016(3) Uani 0.068(3) 1 d D U P B 2
H27B H 0.463285 0.136449 0.442224 0.019 Uiso 0.068(3) 1 calc R U P B 2
C28B C 0.400(9) 0.100(2) 0.309(3) 0.017(3) Uani 0.068(3) 1 d D U P B 2
H28B H 0.372667 0.006345 0.303835 0.020 Uiso 0.068(3) 1 calc R U P B 2
S21B S 0.378(3) 0.1950(17) 0.2227(14) 0.019(3) Uani 0.068(3) 1 d D U P B 2
O21 O 0.5837(2) 0.71639(18) 0.16314(12) 0.0202(4) Uani 1 1 d . . . . .
O22 O 0.58364(19) 0.55202(18) 0.31355(12) 0.0170(4) Uani 1 1 d . . . . .
F21 F 0.4913(2) 0.6664(2) -0.01160(11) 0.0376(5) Uani 1 1 d . . . . .
F22 F 0.3558(2) 0.7315(2) 0.06831(13) 0.0397(5) Uani 1 1 d . . . . .
F23 F 0.3027(2) 0.5279(2) 0.02706(14) 0.0549(7) Uani 1 1 d . . . . .
N31 N 0.7733(2) 0.7451(2) 0.46237(15) 0.0147(5) Uani 1 1 d . . . . .
N32 N 0.7861(2) 0.9909(2) 0.41573(14) 0.0111(5) Uani 1 1 d . . . . .
N33 N 0.6791(2) 1.0030(2) 0.24762(15) 0.0160(5) Uani 1 1 d . . . . .
C31 C 0.7618(3) 0.6221(3) 0.48264(19) 0.0190(6) Uani 1 1 d . . . . .
H31 H 0.729894 0.554458 0.436899 0.023 Uiso 1 1 calc R U . . .
C32 C 0.7945(3) 0.5891(3) 0.56736(19) 0.0200(6) Uani 1 1 d . . . . .
H32 H 0.781801 0.500159 0.580612 0.024 Uiso 1 1 calc R U . . .
C33 C 0.8459(3) 0.6885(3) 0.63201(19) 0.0178(6) Uani 1 1 d . . . . .
H33 H 0.870050 0.668838 0.690784 0.021 Uiso 1 1 calc R U . . .
C34 C 0.8623(3) 0.8169(3) 0.61147(18) 0.0154(6) Uani 1 1 d . . . . .
H34 H 0.900655 0.886582 0.655136 0.019 Uiso 1 1 calc R U . . .
C35 C 0.8219(3) 0.8429(3) 0.52578(18) 0.0131(6) Uani 1 1 d . . . . .
C36 C 0.8280(3) 0.9778(3) 0.50062(18) 0.0130(6) Uani 1 1 d . . . . .
C37 C 0.8725(3) 1.0852(3) 0.56158(18) 0.0166(6) Uani 1 1 d . . . . .
H37 H 0.904311 1.075218 0.620677 0.020 Uiso 1 1 calc R U . . .
C38 C 0.8699(3) 1.2062(3) 0.53530(19) 0.0185(6) Uani 1 1 d . . . . .
H38 H 0.898424 1.280186 0.576429 0.022 Uiso 1 1 calc R U . . .
C39 C 0.8254(3) 1.2188(3) 0.44861(19) 0.0167(6) Uani 1 1 d . . . . .
H39 H 0.822412 1.301409 0.429620 0.020 Uiso 1 1 calc R U . . .
C310 C 0.7850(3) 1.1092(3) 0.38929(18) 0.0130(6) Uani 1 1 d . . . . .
C311 C 0.7371(3) 1.1177(3) 0.29500(18) 0.0145(6) Uani 1 1 d . . . . .
C312 C 0.7509(3) 1.2376(3) 0.25689(19) 0.0187(6) Uani 1 1 d . . . . .
H312 H 0.794134 1.317720 0.290516 0.022 Uiso 1 1 calc R U . . .
C313 C 0.7013(3) 1.2395(3) 0.16977(19) 0.0210(7) Uani 1 1 d . . . . .
H313 H 0.709626 1.320628 0.142825 0.025 Uiso 1 1 calc R U . . .
C314 C 0.6396(3) 1.1215(3) 0.1226(2) 0.0237(7) Uani 1 1 d . . . . .
H314 H 0.603307 1.119985 0.062921 0.028 Uiso 1 1 calc R U . . .
C315 C 0.6314(3) 1.0060(3) 0.16332(19) 0.0213(7) Uani 1 1 d . . . . .
H315 H 0.590113 0.925097 0.130194 0.026 Uiso 1 1 calc R U . . .
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'
Cl Cl 0.1484 0.1585 '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'
S S 0.1246 0.1234 '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
O21 Bi1 O22 72.56(6) . . ?
O21 Bi1 N31 150.61(7) . . ?
O22 Bi1 N31 78.36(7) . . ?
O21 Bi1 N32 143.49(7) . . ?
O22 Bi1 N32 139.58(6) . . ?
N31 Bi1 N32 65.27(7) . . ?
O21 Bi1 N33 78.29(7) . . ?
O22 Bi1 N33 144.91(7) . . ?
N31 Bi1 N33 130.40(7) . . ?
N32 Bi1 N33 65.28(7) . . ?
O21 Bi1 Cl1 92.11(5) . . ?
O22 Bi1 Cl1 80.52(5) . . ?
N31 Bi1 Cl1 87.14(5) . . ?
N32 Bi1 Cl1 80.66(5) . . ?
N33 Bi1 Cl1 81.48(5) . . ?
O21 Bi1 O12 95.15(6) . . ?
O22 Bi1 O12 134.60(6) . . ?
N31 Bi1 O12 102.37(7) . . ?
N32 Bi1 O12 73.03(6) . . ?
N33 Bi1 O12 66.30(7) . . ?
Cl1 Bi1 O12 144.61(5) . . ?
O21 Bi1 O11 93.47(7) . . ?
O22 Bi1 O11 71.20(6) . . ?
N31 Bi1 O11 72.92(7) . . ?
N32 Bi1 O11 111.55(7) . . ?
N33 Bi1 O11 130.53(7) . . ?
Cl1 Bi1 O11 147.96(5) . . ?
O12 Bi1 O11 66.04(6) . . ?
F13 C11 F11 107.3(3) . . ?
F13 C11 F12 106.0(3) . . ?
F11 C11 F12 105.1(3) . . ?
F13 C11 C12 114.8(3) . . ?
F11 C11 C12 111.4(3) . . ?
F12 C11 C12 111.5(3) . . ?
O11 C12 C13 130.1(3) . . ?
O11 C12 C11 113.4(3) . . ?
C13 C12 C11 116.5(3) . . ?
C12 C13 C14 123.7(3) . . ?
C12 C13 H13 118.2 . . ?
C14 C13 H13 118.2 . . ?
O12 C14 C13 124.1(3) . . ?
O12 C14 C15 116.5(2) . . ?
C13 C14 C15 119.4(3) . . ?
C16A C15 C14 127.2(9) . . ?
C16B C15 C14 118.7(9) . . ?
C16B C15 S11B 113.1(7) . . ?
C14 C15 S11B 128.2(4) . . ?
C16A C15 S11A 112.9(8) . . ?
C14 C15 S11A 119.7(2) . . ?
C15 C16A C17A 109.6(15) . . ?
C15 C16A H16A 125.2 . . ?
C17A C16A H16A 125.2 . . ?
C18A C17A C16A 113.2(12) . . ?
C18A C17A H17A 123.4 . . ?
C16A C17A H17A 123.4 . . ?
C17A C18A S11A 111.4(9) . . ?
C17A C18A H18A 124.3 . . ?
S11A C18A H18A 124.3 . . ?
C15 S11A C18A 93.0(5) . . ?
C15 C16B C17B 109.1(16) . . ?
C15 C16B H16B 125.5 . . ?
C17B C16B H16B 125.5 . . ?
C18B C17B C16B 113.1(17) . . ?
C18B C17B H17B 123.4 . . ?
C16B C17B H17B 123.4 . . ?
C17B C18B S11B 111.3(15) . . ?
C17B C18B H18B 124.3 . . ?
S11B C18B H18B 124.3 . . ?
C15 S11B C18B 93.4(8) . . ?
C12 O11 Bi1 131.47(18) . . ?
C14 O12 Bi1 133.07(17) . . ?
F23 C21 F21 106.9(3) . . ?
F23 C21 F22 106.7(3) . . ?
F21 C21 F22 105.7(2) . . ?
F23 C21 C22 114.9(2) . . ?
F21 C21 C22 111.4(3) . . ?
F22 C21 C22 110.8(2) . . ?
O21 C22 C23 130.2(3) . . ?
O21 C22 C21 110.9(2) . . ?
C23 C22 C21 118.9(3) . . ?
C22 C23 C24 123.6(3) . . ?
C22 C23 H23 118.2 . . ?
C24 C23 H23 118.2 . . ?
O22 C24 C23 124.7(2) . . ?
O22 C24 C25 116.8(2) . . ?
C23 C24 C25 118.5(2) . . ?
C26B C25 C24 116.6(14) . . ?
C26A C25 C24 129.5(3) . . ?
C26B C25 S21B 116.3(13) . . ?
C24 C25 S21B 126.0(8) . . ?
C26A C25 S21A 111.6(3) . . ?
C24 C25 S21A 118.7(2) . . ?
C25 C26A C27A 113.3(4) . . ?
C25 C26A H26A 123.3 . . ?
C27A C26A H26A 123.3 . . ?
C28A C27A C26A 111.3(3) . . ?
C28A C27A H27A 124.4 . . ?
C26A C27A H27A 124.4 . . ?
C27A C28A S21A 112.3(3) . . ?
C27A C28A H28A 123.8 . . ?
S21A C28A H28A 123.8 . . ?
C28A S21A C25 91.43(15) . . ?
C25 C26B C27B 108.3(17) . . ?
C25 C26B H26B 125.8 . . ?
C27B C26B H26B 125.8 . . ?
C28B C27B C26B 111.3(14) . . ?
C28B C27B H27B 124.3 . . ?
C26B C27B H27B 124.3 . . ?
C27B C28B S21B 112.8(13) . . ?
C27B C28B H28B 123.6 . . ?
S21B C28B H28B 123.6 . . ?
C25 S21B C28B 88.4(10) . . ?
C22 O21 Bi1 129.27(17) . . ?
C24 O22 Bi1 134.38(17) . . ?
C31 N31 C35 119.4(2) . . ?
C31 N31 Bi1 120.02(18) . . ?
C35 N31 Bi1 120.51(17) . . ?
C310 N32 C36 119.9(2) . . ?
C310 N32 Bi1 119.86(17) . . ?
C36 N32 Bi1 120.18(17) . . ?
C315 N33 C311 118.8(2) . . ?
C315 N33 Bi1 120.91(18) . . ?
C311 N33 Bi1 119.59(17) . . ?
N31 C31 C32 122.7(3) . . ?
N31 C31 H31 118.7 . . ?
C32 C31 H31 118.7 . . ?
C33 C32 C31 118.2(3) . . ?
C33 C32 H32 120.9 . . ?
C31 C32 H32 120.9 . . ?
C32 C33 C34 119.9(3) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C35 119.0(3) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 H34 120.5 . . ?
N31 C35 C34 120.7(2) . . ?
N31 C35 C36 117.3(2) . . ?
C34 C35 C36 122.1(2) . . ?
N32 C36 C37 121.1(2) . . ?
N32 C36 C35 116.7(2) . . ?
C37 C36 C35 122.1(2) . . ?
C38 C37 C36 119.3(3) . . ?
C38 C37 H37 120.4 . . ?
C36 C37 H37 120.4 . . ?
C37 C38 C39 119.3(3) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 H38 120.3 . . ?
C38 C39 C310 119.3(3) . . ?
C38 C39 H39 120.3 . . ?
C310 C39 H39 120.3 . . ?
N32 C310 C39 121.0(2) . . ?
N32 C310 C311 117.5(2) . . ?
C39 C310 C311 121.5(2) . . ?
N33 C311 C312 121.1(2) . . ?
N33 C311 C310 116.8(2) . . ?
C312 C311 C310 122.0(2) . . ?
C313 C312 C311 119.5(3) . . ?
C313 C312 H312 120.2 . . ?
C311 C312 H312 120.2 . . ?
C314 C313 C312 118.8(3) . . ?
C314 C313 H313 120.6 . . ?
C312 C313 H313 120.6 . . ?
C315 C314 C313 118.9(3) . . ?
C315 C314 H314 120.5 . . ?
C313 C314 H314 120.5 . . ?
N33 C315 C314 122.8(3) . . ?
N33 C315 H315 118.6 . . ?
C314 C315 H315 118.6 . . ?
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 O21 2.4196(18) . ?
Bi1 O22 2.4638(18) . ?
Bi1 N31 2.508(2) . ?
Bi1 N32 2.525(2) . ?
Bi1 N33 2.529(2) . ?
Bi1 Cl1 2.5879(7) . ?
Bi1 O12 2.6111(19) . ?
Bi1 O11 2.641(2) . ?
C11 F13 1.318(4) . ?
C11 F11 1.333(4) . ?
C11 F12 1.344(4) . ?
C11 C12 1.525(4) . ?
C12 O11 1.254(3) . ?
C12 C13 1.385(4) . ?
C13 C14 1.408(4) . ?
C13 H13 0.9500 . ?
C14 O12 1.263(3) . ?
C14 C15 1.469(4) . ?
C15 C16A 1.398(14) . ?
C15 C16B 1.405(15) . ?
C15 S11B 1.659(6) . ?
C15 S11A 1.679(4) . ?
C16A C17A 1.457(18) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.358(8) . ?
C17A H17A 0.9500 . ?
C18A S11A 1.713(7) . ?
C18A H18A 0.9500 . ?
C16B C17B 1.46(2) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.354(9) . ?
C17B H17B 0.9500 . ?
C18B S11B 1.709(11) . ?
C18B H18B 0.9500 . ?
C21 F23 1.328(3) . ?
C21 F21 1.332(4) . ?
C21 F22 1.343(4) . ?
C21 C22 1.526(4) . ?
C22 O21 1.278(3) . ?
C22 C23 1.367(4) . ?
C23 C24 1.423(4) . ?
C23 H23 0.9500 . ?
C24 O22 1.255(3) . ?
C24 C25 1.468(4) . ?
C25 C26B 1.340(11) . ?
C25 C26A 1.352(6) . ?
C25 S21B 1.694(10) . ?
C25 S21A 1.722(3) . ?
C26A C27A 1.428(6) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.369(4) . ?
C27A H27A 0.9500 . ?
C28A S21A 1.715(3) . ?
C28A H28A 0.9500 . ?
C26B C27B 1.425(12) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.367(11) . ?
C27B H27B 0.9500 . ?
C28B S21B 1.715(11) . ?
C28B H28B 0.9500 . ?
N31 C31 1.333(4) . ?
N31 C35 1.348(3) . ?
N32 C310 1.345(3) . ?
N32 C36 1.348(3) . ?
N33 C315 1.338(4) . ?
N33 C311 1.349(3) . ?
C31 C32 1.380(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.374(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.380(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.393(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.490(4) . ?
C36 C37 1.391(4) . ?
C37 C38 1.377(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.380(4) . ?
C38 H38 0.9500 . ?
C39 C310 1.392(4) . ?
C39 H39 0.9500 . ?
C310 C311 1.488(4) . ?
C311 C312 1.390(4) . ?
C312 C313 1.382(4) . ?
C312 H312 0.9500 . ?
C313 C314 1.379(4) . ?
C313 H313 0.9500 . ?
C314 C315 1.376(4) . ?
C314 H314 0.9500 . ?
C315 H315 0.9500 . ?
