#------------------------------------------------------------------------------
#$Date: 2024-07-05 18:22:42 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292952 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/86/7248695.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_7248695
loop_
_publ_author_name
'Dudko, Ekaterina M.'
'Buikin, Petr A.'
'Ilyukhin, Andey B.'
'Korlyukov, Alexander A.'
'Dorovatovskii, Pavel V.'
'Simonenko, Nikolai P.'
'Kotov, Vitalii Yu.'
_publ_section_title
;
 Thermal decomposition of DMSO or DMF solvates: an advanced method for
 obtaining new hybrid bismuth(iii) halides
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              3490
_journal_page_last               3500
_journal_paper_doi               10.1039/D4CE00279B
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         '1.5(C18 H18 N2), Bi2 I9, C3 H7 N O'
_chemical_formula_sum            'C30 H34 Bi2 I9 N4 O'
_chemical_formula_weight         2026.67
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2024-04-20
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-04-20 deposited with the CCDC.	2024-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                94.466(2)
_cell_angle_beta                 103.2530(10)
_cell_angle_gamma                112.5700(10)
_cell_formula_units_Z            2
_cell_length_a                   10.4022(5)
_cell_length_b                   12.5641(7)
_cell_length_c                   19.9063(10)
_cell_measurement_reflns_used    9992
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.97
_cell_measurement_theta_min      2.36
_cell_volume                     2298.2(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker AXS D8 VENTURE PHOTON III C14 IuS 3.0'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            53186
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.595
_diffrn_reflns_theta_min         2.192
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.719
_exptl_absorpt_correction_T_max  0.182
_exptl_absorpt_correction_T_min  0.032
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.929
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1786
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.22
_refine_diff_density_min         -1.858
_refine_diff_density_rms         0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         15231
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0100P)²+4.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0576
_refine_ls_wR_factor_ref         0.0588
_reflns_Friedel_coverage         0
_reflns_number_gt                14053
_reflns_number_total             15231
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00279b2.cif
_cod_data_source_block           shelx_CCDC3
_cod_depositor_comments
'Adding full bibliography for 7248691--7248702.cif.'
_cod_database_code               7248695
_shelx_estimated_absorpt_t_max   0.29
_shelx_estimated_absorpt_t_min   0.17
_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C13(H13A,H13B), C24(H24A,H24B)
1.b Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2A), C3(H3A), C4(H4A), C5(H5A), C8(H8A), C9(H9A), C11(H11A),
 C12(H12A), C14(H14A), C15(H15A), C16(H16A), C17(H17A), C18(H18A), C19(H19A),
 C20(H20A), C21(H21A), C22(H22A), C23(H23A), C26(H26A), C27(H27A), C101(H10G)
1.c Idealised Me refined as rotating group:
 C102(H10A,H10B,H10C), C103(H10D,H10E,H10F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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
Bi2 Bi 0.17062(2) -0.15819(2) 0.32290(2) 0.01823(3) Uani 1 1 d . . . . .
Bi1 Bi 0.29079(2) 0.11953(2) 0.21336(2) 0.01713(3) Uani 1 1 d . . . . .
I1 I 0.34367(3) 0.11822(2) 0.37647(2) 0.02270(5) Uani 1 1 d . . . . .
I2 I -0.02713(3) -0.09347(2) 0.19324(2) 0.02176(5) Uani 1 1 d . . . . .
I3 I 0.37064(3) -0.09619(2) 0.20426(2) 0.02147(5) Uani 1 1 d . . . . .
I4 I 0.59687(3) 0.29000(2) 0.24485(2) 0.02477(5) Uani 1 1 d . . . . .
I5 I 0.17291(3) 0.30287(2) 0.22581(2) 0.02089(5) Uani 1 1 d . . . . .
I6 I 0.22243(3) 0.10521(2) 0.05896(2) 0.02029(5) Uani 1 1 d . . . . .
I7 I 0.38476(3) -0.19692(2) 0.43174(2) 0.02049(5) Uani 1 1 d . . . . .
I8 I 0.01433(3) -0.41474(2) 0.26532(2) 0.02470(5) Uani 1 1 d . . . . .
I9 I -0.00900(3) -0.16073(3) 0.41449(2) 0.03058(6) Uani 1 1 d . . . . .
N1 N 1.1243(3) 0.7901(3) 0.63337(16) 0.0198(6) Uani 1 1 d . . . . .
N2 N 0.5228(3) 0.5573(3) 0.33705(16) 0.0200(6) Uani 1 1 d . . . . .
N3 N 0.1716(3) 0.8053(3) -0.02668(16) 0.0191(6) Uani 1 1 d . . . . .
C1 C 1.1260(5) 0.8739(4) 0.6805(2) 0.0285(8) Uani 1 1 d . . . . .
H1A H 1.067534 0.852586 0.711705 0.034 Uiso 1 1 calc R U . . .
C2 C 1.2113(5) 0.9893(4) 0.6836(2) 0.0319(9) Uani 1 1 d . . . . .
H2A H 1.210937 1.048324 0.716389 0.038 Uiso 1 1 calc R U . . .
C3 C 1.2981(4) 1.0197(4) 0.6389(2) 0.0269(8) Uani 1 1 d . . . . .
H3A H 1.359068 1.099535 0.641151 0.032 Uiso 1 1 calc R U . . .
C4 C 1.2953(4) 0.9327(4) 0.5909(2) 0.0258(8) Uani 1 1 d . . . . .
H4A H 1.354268 0.952066 0.559815 0.031 Uiso 1 1 calc R U . . .
C5 C 1.2062(4) 0.8181(4) 0.5887(2) 0.0242(7) Uani 1 1 d . . . . .
H5A H 1.202375 0.757878 0.555311 0.029 Uiso 1 1 calc R U . . .
C6 C 1.0300(4) 0.6651(3) 0.6294(2) 0.0243(7) Uani 1 1 d . . . . .
H6A H 1.000832 0.655846 0.673296 0.029 Uiso 1 1 calc R U . . .
H6B H 1.085688 0.617468 0.625403 0.029 Uiso 1 1 calc R U . . .
C7 C 0.8946(4) 0.6195(3) 0.56722(19) 0.0208(7) Uani 1 1 d . . . . .
C8 C 0.8206(4) 0.6898(4) 0.5479(2) 0.0232(7) Uani 1 1 d . . . . .
H8A H 0.855813 0.767397 0.573176 0.028 Uiso 1 1 calc R U . . .
C9 C 0.6959(4) 0.6461(4) 0.4921(2) 0.0236(7) Uani 1 1 d . . . . .
H9A H 0.645628 0.693948 0.479554 0.028 Uiso 1 1 calc R U . . .
C10 C 0.6433(4) 0.5329(3) 0.4540(2) 0.0230(7) Uani 1 1 d . . . . .
C11 C 0.7172(5) 0.4632(4) 0.4737(2) 0.0287(8) Uani 1 1 d . . . . .
H11A H 0.682461 0.385701 0.448322 0.034 Uiso 1 1 calc R U . . .
C12 C 0.8420(5) 0.5065(4) 0.5306(2) 0.0270(8) Uani 1 1 d . . . . .
H12A H 0.890908 0.458086 0.544076 0.032 Uiso 1 1 calc R U . . .
C13 C 0.5090(5) 0.4851(4) 0.3929(2) 0.0284(8) Uani 1 1 d . . . . .
H13A H 0.489413 0.403947 0.372948 0.034 Uiso 1 1 calc R U . . .
H13B H 0.425463 0.482319 0.409724 0.034 Uiso 1 1 calc R U . . .
C14 C 0.6421(4) 0.5895(3) 0.3140(2) 0.0238(7) Uani 1 1 d . . . . .
H14A H 0.717702 0.567056 0.334153 0.029 Uiso 1 1 calc R U . . .
C15 C 0.6550(4) 0.6543(4) 0.2618(2) 0.0250(8) Uani 1 1 d . . . . .
H15A H 0.739888 0.678345 0.246179 0.03 Uiso 1 1 calc R U . . .
C16 C 0.5420(5) 0.6846(4) 0.2318(2) 0.0293(8) Uani 1 1 d . . . . .
H16A H 0.548856 0.729675 0.195599 0.035 Uiso 1 1 calc R U . . .
C17 C 0.4205(5) 0.6484(4) 0.2554(2) 0.0287(8) Uani 1 1 d . . . . .
H17A H 0.342264 0.667688 0.234895 0.034 Uiso 1 1 calc R U . . .
C18 C 0.4114(4) 0.5845(3) 0.3084(2) 0.0240(7) Uani 1 1 d . . . . .
H18A H 0.32747 0.559745 0.324713 0.029 Uiso 1 1 calc R U . . .
C19 C 0.1515(4) 0.8708(3) -0.07485(19) 0.0227(7) Uani 1 1 d . . . . .
H19A H 0.063452 0.880578 -0.087245 0.027 Uiso 1 1 calc R U . . .
C20 C 0.2590(5) 0.9238(4) -0.1063(2) 0.0270(8) Uani 1 1 d . . . . .
H20A H 0.245224 0.969904 -0.140571 0.032 Uiso 1 1 calc R U . . .
C21 C 0.3875(5) 0.9095(4) -0.0876(2) 0.0298(9) Uani 1 1 d . . . . .
H21A H 0.461758 0.94434 -0.109498 0.036 Uiso 1 1 calc R U . . .
C22 C 0.4061(4) 0.8436(4) -0.0364(2) 0.0284(8) Uani 1 1 d . . . . .
H22A H 0.494139 0.834137 -0.022287 0.034 Uiso 1 1 calc R U . . .
C23 C 0.2968(4) 0.7921(4) -0.0063(2) 0.0244(7) Uani 1 1 d . . . . .
H23A H 0.309182 0.74723 0.02896 0.029 Uiso 1 1 calc R U . . .
C24 C 0.0554(4) 0.7468(3) 0.0068(2) 0.0254(8) Uani 1 1 d . . . . .
H24A H -0.034297 0.754173 -0.017574 0.031 Uiso 1 1 calc R U . . .
H24B H 0.085542 0.785841 0.056426 0.031 Uiso 1 1 calc R U . . .
C25 C 0.0252(4) 0.6189(3) 0.0035(2) 0.0207(7) Uani 1 1 d . . . . .
C26 C -0.0263(4) 0.5432(4) -0.0612(2) 0.0249(8) Uani 1 1 d . . . . .
H26A H -0.044313 0.572353 -0.103423 0.03 Uiso 1 1 calc R U . . .
C27 C -0.0516(4) 0.4253(4) -0.0645(2) 0.0259(8) Uani 1 1 d . . . . .
H27A H -0.087256 0.374819 -0.108873 0.031 Uiso 1 1 calc R U . . .
O101 O 0.5033(4) 0.6983(4) 0.06842(19) 0.0469(9) Uani 1 1 d . . . . .
N101 N 0.5738(4) 0.5493(4) 0.0872(2) 0.0337(8) Uani 1 1 d . . . . .
C101 C 0.5956(5) 0.6568(4) 0.0748(2) 0.0350(10) Uani 1 1 d . . . . .
H10G H 0.688279 0.705224 0.07047 0.042 Uiso 1 1 calc R U . . .
C102 C 0.6838(6) 0.5044(6) 0.0922(3) 0.0492(14) Uani 1 1 d . . . . .
H10A H 0.768373 0.561801 0.081692 0.074 Uiso 1 1 calc R U . . .
H10B H 0.644813 0.430753 0.058558 0.074 Uiso 1 1 calc R U . . .
H10C H 0.712659 0.490088 0.139921 0.074 Uiso 1 1 calc R U . . .
C103 C 0.4318(6) 0.4685(5) 0.0946(3) 0.0436(12) Uani 1 1 d . . . . .
H10D H 0.36322 0.505233 0.085532 0.065 Uiso 1 1 calc R U . . .
H10E H 0.444528 0.451879 0.142412 0.065 Uiso 1 1 calc R U . . .
H10F H 0.393838 0.395116 0.060852 0.065 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 0 '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'
I I -0.4742 1.8119 '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 0.006 '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
I1 Bi2 I2 85.899(8) . . ?
I7 Bi2 I1 89.919(8) . . ?
I7 Bi2 I2 171.556(8) . . ?
I7 Bi2 I8 91.248(8) . . ?
I8 Bi2 I1 176.698(8) . . ?
I8 Bi2 I2 92.543(8) . . ?
I9 Bi2 I1 88.776(9) . . ?
I9 Bi2 I2 94.230(9) . . ?
I9 Bi2 I7 93.010(9) . . ?
I9 Bi2 I8 94.246(9) . . ?
I1 Bi1 I2 86.367(7) . . ?
I3 Bi1 I1 86.647(7) . . ?
I3 Bi1 I2 79.819(8) . . ?
I4 Bi1 I1 87.986(8) . . ?
I4 Bi1 I2 171.032(8) . . ?
I4 Bi1 I3 92.908(9) . . ?
I4 Bi1 I5 95.016(9) . . ?
I4 Bi1 I6 95.915(8) . . ?
I5 Bi1 I1 90.615(7) . . ?
I5 Bi1 I2 92.008(8) . . ?
I5 Bi1 I3 171.521(8) . . ?
I6 Bi1 I1 175.935(8) . . ?
I6 Bi1 I2 89.621(7) . . ?
I6 Bi1 I3 92.001(8) . . ?
I6 Bi1 I5 90.182(7) . . ?
Bi1 I1 Bi2 82.484(7) . . ?
Bi1 I2 Bi2 79.664(7) . . ?
C1 N1 C6 120.3(3) . . ?
C5 N1 C1 120.8(3) . . ?
C5 N1 C6 118.9(3) . . ?
C14 N2 C13 119.9(3) . . ?
C18 N2 C13 118.5(3) . . ?
C18 N2 C14 121.5(3) . . ?
C19 N3 C23 121.8(3) . . ?
C19 N3 C24 120.1(3) . . ?
C23 N3 C24 118.1(3) . . ?
N1 C1 H1A 119.8 . . ?
N1 C1 C2 120.4(4) . . ?
C2 C1 H1A 119.8 . . ?
C1 C2 H2A 120.2 . . ?
C1 C2 C3 119.6(4) . . ?
C3 C2 H2A 120.2 . . ?
C2 C3 H3A 120.3 . . ?
C4 C3 C2 119.3(4) . . ?
C4 C3 H3A 120.3 . . ?
C3 C4 H4A 120.4 . . ?
C5 C4 C3 119.2(4) . . ?
C5 C4 H4A 120.4 . . ?
N1 C5 C4 120.6(4) . . ?
N1 C5 H5A 119.7 . . ?
C4 C5 H5A 119.7 . . ?
N1 C6 H6A 109.1 . . ?
N1 C6 H6B 109.1 . . ?
N1 C6 C7 112.3(3) . . ?
H6A C6 H6B 107.9 . . ?
C7 C6 H6A 109.1 . . ?
C7 C6 H6B 109.1 . . ?
C8 C7 C6 120.7(4) . . ?
C12 C7 C6 119.7(3) . . ?
C12 C7 C8 119.6(4) . . ?
C7 C8 H8A 120 . . ?
C9 C8 C7 120.0(4) . . ?
C9 C8 H8A 120 . . ?
C8 C9 H9A 119.6 . . ?
C8 C9 C10 120.9(4) . . ?
C10 C9 H9A 119.6 . . ?
C9 C10 C11 118.8(4) . . ?
C9 C10 C13 121.3(4) . . ?
C11 C10 C13 119.9(4) . . ?
C10 C11 H11A 119.8 . . ?
C10 C11 C12 120.4(4) . . ?
C12 C11 H11A 119.8 . . ?
C7 C12 C11 120.3(4) . . ?
C7 C12 H12A 119.8 . . ?
C11 C12 H12A 119.8 . . ?
N2 C13 C10 112.2(3) . . ?
N2 C13 H13A 109.2 . . ?
N2 C13 H13B 109.2 . . ?
C10 C13 H13A 109.2 . . ?
C10 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
N2 C14 H14A 119.8 . . ?
N2 C14 C15 120.5(4) . . ?
C15 C14 H14A 119.8 . . ?
C14 C15 H15A 120.5 . . ?
C14 C15 C16 119.1(4) . . ?
C16 C15 H15A 120.5 . . ?
C15 C16 H16A 120.4 . . ?
C17 C16 C15 119.1(4) . . ?
C17 C16 H16A 120.4 . . ?
C16 C17 H17A 119.8 . . ?
C18 C17 C16 120.4(4) . . ?
C18 C17 H17A 119.8 . . ?
N2 C18 C17 119.4(4) . . ?
N2 C18 H18A 120.3 . . ?
C17 C18 H18A 120.3 . . ?
N3 C19 H19A 120.1 . . ?
N3 C19 C20 119.8(4) . . ?
C20 C19 H19A 120.1 . . ?
C19 C20 H20A 120.2 . . ?
C19 C20 C21 119.7(4) . . ?
C21 C20 H20A 120.2 . . ?
C20 C21 H21A 120.5 . . ?
C20 C21 C22 119.0(4) . . ?
C22 C21 H21A 120.5 . . ?
C21 C22 H22A 120.1 . . ?
C23 C22 C21 119.7(4) . . ?
C23 C22 H22A 120.1 . . ?
N3 C23 C22 120.0(4) . . ?
N3 C23 H23A 120 . . ?
C22 C23 H23A 120 . . ?
N3 C24 H24A 109.5 . . ?
N3 C24 H24B 109.5 . . ?
N3 C24 C25 110.7(3) . . ?
H24A C24 H24B 108.1 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C26 C25 C24 120.5(3) . . ?
C27 C25 C24 120.7(4) 2_565 . ?
C27 C25 C26 118.8(4) 2_565 . ?
C25 C26 H26A 119.7 . . ?
C27 C26 C25 120.6(4) . . ?
C27 C26 H26A 119.7 . . ?
C25 C27 C26 120.6(4) 2_565 . ?
C25 C27 H27A 119.7 2_565 . ?
C26 C27 H27A 119.7 . . ?
C101 N101 C102 122.4(5) . . ?
C101 N101 C103 120.8(4) . . ?
C102 N101 C103 116.8(4) . . ?
O101 C101 N101 124.7(5) . . ?
O101 C101 H10G 117.6 . . ?
N101 C101 H10G 117.6 . . ?
N101 C102 H10A 109.5 . . ?
N101 C102 H10B 109.5 . . ?
N101 C102 H10C 109.5 . . ?
H10A C102 H10B 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
N101 C103 H10D 109.5 . . ?
N101 C103 H10E 109.5 . . ?
N101 C103 H10F 109.5 . . ?
H10D C103 H10E 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
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 I1 3.1911(3) . ?
Bi2 I2 3.2758(3) . ?
Bi2 I7 2.9455(3) . ?
Bi2 I8 2.9823(3) . ?
Bi2 I9 2.8882(3) . ?
Bi1 I1 3.1687(3) . ?
Bi1 I2 3.2697(3) . ?
Bi1 I3 3.1287(3) . ?
Bi1 I4 2.9595(3) . ?
Bi1 I5 3.0149(3) . ?
Bi1 I6 2.9663(3) . ?
N1 C1 1.346(5) . ?
N1 C5 1.344(5) . ?
N1 C6 1.482(5) . ?
N2 C13 1.487(5) . ?
N2 C14 1.349(5) . ?
N2 C18 1.348(5) . ?
N3 C19 1.343(5) . ?
N3 C23 1.351(5) . ?
N3 C24 1.486(5) . ?
C1 H1A 0.95 . ?
C1 C2 1.366(6) . ?
C2 H2A 0.95 . ?
C2 C3 1.383(6) . ?
C3 H3A 0.95 . ?
C3 C4 1.381(6) . ?
C4 H4A 0.95 . ?
C4 C5 1.372(6) . ?
C5 H5A 0.95 . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C6 C7 1.521(5) . ?
C7 C8 1.400(5) . ?
C7 C12 1.380(5) . ?
C8 H8A 0.95 . ?
C8 C9 1.384(5) . ?
C9 H9A 0.95 . ?
C9 C10 1.394(6) . ?
C10 C11 1.395(6) . ?
C10 C13 1.501(5) . ?
C11 H11A 0.95 . ?
C11 C12 1.397(6) . ?
C12 H12A 0.95 . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C14 H14A 0.95 . ?
C14 C15 1.369(5) . ?
C15 H15A 0.95 . ?
C15 C16 1.392(5) . ?
C16 H16A 0.95 . ?
C16 C17 1.374(6) . ?
C17 H17A 0.95 . ?
C17 C18 1.373(6) . ?
C18 H18A 0.95 . ?
C19 H19A 0.95 . ?
C19 C20 1.378(6) . ?
C20 H20A 0.95 . ?
C20 C21 1.387(6) . ?
C21 H21A 0.95 . ?
C21 C22 1.388(6) . ?
C22 H22A 0.95 . ?
C22 C23 1.370(6) . ?
C23 H23A 0.95 . ?
C24 H24A 0.99 . ?
C24 H24B 0.99 . ?
C24 C25 1.507(5) . ?
C25 C26 1.397(5) . ?
C25 C27 1.389(5) 2_565 ?
C26 H26A 0.95 . ?
C26 C27 1.395(6) . ?
C27 H27A 0.95 . ?
O101 C101 1.244(6) . ?
N101 C101 1.334(6) . ?
N101 C102 1.445(6) . ?
N101 C103 1.486(6) . ?
C101 H10G 0.95 . ?
C102 H10A 0.98 . ?
C102 H10B 0.98 . ?
C102 H10C 0.98 . ?
C103 H10D 0.98 . ?
C103 H10E 0.98 . ?
C103 H10F 0.98 . ?
