#------------------------------------------------------------------------------
#$Date: 2021-11-06 22:32:09 +0200 (Sat, 06 Nov 2021) $
#$Revision: 270486 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/09/7060959.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_7060959
loop_
_publ_author_name
'Kotov, Vitalii Yu.'
'Buikin, Pert A.'
'Ilyukhin, Andrey B.'
'Korlyukov, Alexander A.'
'Dorovatovskii, Pavel V.'
_publ_section_title
;
 Synthesis and first-principles study of structural, electronic and
 optical properties of tetragonal hybrid halobismuthathes
 [Py2(XK)]2[Bi2Br10−xIx]
;
_journal_issue                   39
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18349
_journal_page_last               18357
_journal_paper_doi               10.1039/D1NJ02390J
_journal_volume                  45
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety         '3(C13 H13 I N), Bi I6'
_chemical_formula_sum            'C39 H39 Bi I9 N3'
_chemical_formula_weight         1900.81
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_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             2020-12-20T13:29:42-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2021-02-22 deposited with the CCDC.	2021-08-31 downloaded from the CCDC.
;
_cell_angle_alpha                100.32(3)
_cell_angle_beta                 90.33(3)
_cell_angle_gamma                113.41(3)
_cell_formula_units_Z            1
_cell_length_a                   9.6600(19)
_cell_length_b                   11.240(2)
_cell_length_c                   12.280(2)
_cell_measurement_reflns_used    1065
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33
_cell_measurement_theta_min      3.8
_cell_volume                     1199.4(5)
_computing_cell_refinement       iMosflm
_computing_data_collection       Automar
_computing_data_reduction        iMosflm
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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 0.98
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'MAR CCD'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.79312
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_Laue_measured_fraction_full 0.98
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            30176
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        28.416
_diffrn_reflns_theta_max         30.951
_diffrn_reflns_theta_min         2.573
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.733
_exptl_absorpt_correction_T_max  0.9
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scala (Evans, 2005)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.632
_exptl_crystal_description       prizm
_exptl_crystal_F_000             854
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.062
_refine_diff_density_min         -1.515
_refine_diff_density_rms         0.196
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.210(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         10417
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0400P)²+4.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0819
_reflns_Friedel_coverage         0.947
_reflns_Friedel_fraction_full    0.937
_reflns_Friedel_fraction_max     0.922
_reflns_number_gt                10272
_reflns_number_total             10417
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj02390j2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7060957--7060960.cif.'
_cod_database_code               7060959
loop_
_symmetry_equiv_pos_as_xyz
'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 0.50000(5) 0.50000(4) 0.50000(4) 0.01897(9) Uani 1 1 d . . . . .
I1 I 0.65250(7) 0.36923(6) 0.62210(5) 0.02427(14) Uani 1 1 d . . . . .
I2 I 0.20183(7) 0.37281(6) 0.60283(5) 0.02254(14) Uani 1 1 d . . . . .
I3 I 0.38224(7) 0.24138(6) 0.31867(5) 0.02154(14) Uani 1 1 d . . . . .
I4 I 0.61502(7) 0.74938(6) 0.68579(5) 0.02283(14) Uani 1 1 d . . . . .
I5 I 0.80097(7) 0.62169(6) 0.39087(5) 0.02273(14) Uani 1 1 d . . . . .
I6 I 0.34610(7) 0.64074(6) 0.36928(5) 0.02329(14) Uani 1 1 d . . . . .
I7 I 1.15542(8) -0.12472(7) 1.22087(6) 0.02543(15) Uani 1 1 d . . . . .
I8 I 0.81745(8) 0.13506(7) 0.74811(6) 0.02678(15) Uani 1 1 d . . . . .
I9 I 0.22721(9) -0.95011(7) 0.91079(6) 0.03022(16) Uani 1 1 d . . . . .
N1 N 1.1408(11) -0.1980(9) 0.6294(8) 0.0245(18) Uani 1 1 d . . . . .
N2 N 0.8800(11) 0.2113(10) 1.3499(7) 0.0250(19) Uani 1 1 d . . . . .
N3 N 0.6584(10) -0.1613(8) 1.1171(7) 0.0219(17) Uani 1 1 d . . . . .
C1 C 1.2912(14) -0.1438(13) 0.6208(10) 0.029(2) Uani 1 1 d . . . . .
H1A H 1.350279 -0.191897 0.630949 0.035 Uiso 1 1 calc R U . . .
C2 C 1.3593(13) -0.0199(12) 0.5975(10) 0.028(2) Uani 1 1 d . . . . .
H2A H 1.465149 0.017197 0.590517 0.034 Uiso 1 1 calc R U . . .
C3 C 1.2746(12) 0.0512(11) 0.5842(8) 0.025(2) Uani 1 1 d . . . . .
H3A H 1.321061 0.137407 0.56828 0.029 Uiso 1 1 calc R U . . .
C4 C 1.1187(13) -0.0063(10) 0.5945(9) 0.025(2) Uani 1 1 d . . . . .
H4A H 1.057682 0.040348 0.584817 0.03 Uiso 1 1 calc R U . . .
C5 C 1.0538(13) -0.1322(10) 0.6190(8) 0.022(2) Uani 1 1 d . . . . .
H5A H 0.948615 -0.171219 0.628293 0.027 Uiso 1 1 calc R U . . .
C6 C 1.0709(14) -0.3344(11) 0.6538(9) 0.028(2) Uani 1 1 d . . . . .
H6A H 1.127606 -0.386055 0.619771 0.034 Uiso 1 1 calc R U . . .
H6B H 0.965361 -0.378901 0.619677 0.034 Uiso 1 1 calc R U . . .
C7 C 1.0713(14) -0.3324(11) 0.7774(9) 0.026(2) Uani 1 1 d . . . . .
C8 C 1.1952(13) -0.3359(11) 0.8344(9) 0.025(2) Uani 1 1 d . . . . .
H8A H 1.278871 -0.339338 0.795747 0.029 Uiso 1 1 calc R U . . .
C9 C 1.1952(13) -0.3343(11) 0.9488(9) 0.025(2) Uani 1 1 d . . . . .
H9A H 1.279429 -0.335747 0.987893 0.029 Uiso 1 1 calc R U . . .
C10 C 1.0720(13) -0.3304(10) 1.0052(8) 0.024(2) Uani 1 1 d . . . . .
C11 C 0.9488(13) -0.3308(11) 0.9463(9) 0.026(2) Uani 1 1 d . . . . .
H11A H 0.863271 -0.330647 0.984042 0.031 Uiso 1 1 calc R U . . .
C12 C 0.9484(13) -0.3312(10) 0.8336(10) 0.027(2) Uani 1 1 d . . . . .
H12A H 0.863333 -0.330736 0.794807 0.032 Uiso 1 1 calc R U . . .
C13 C 1.0723(15) -0.3286(10) 1.1280(10) 0.028(2) Uani 1 1 d . . . . .
H13A H 1.137856 -0.371072 1.149201 0.033 Uiso 1 1 calc R U . . .
H13B H 0.968281 -0.379287 1.146629 0.033 Uiso 1 1 calc R U . . .
C14 C 0.7321(13) 0.1748(12) 1.3673(9) 0.028(2) Uani 1 1 d . . . . .
H14A H 0.685571 0.233888 1.361447 0.034 Uiso 1 1 calc R U . . .
C15 C 0.6465(15) 0.0524(17) 1.3936(11) 0.041(3) Uani 1 1 d . . . . .
H15A H 0.542187 0.027449 1.404565 0.049 Uiso 1 1 calc R U . . .
C16 C 0.7152(15) -0.0313(12) 1.4034(9) 0.032(3) Uani 1 1 d . . . . .
H16A H 0.659788 -0.113808 1.424147 0.038 Uiso 1 1 calc R U . . .
C17 C 0.8656(16) 0.0050(12) 1.3828(10) 0.032(2) Uani 1 1 d . . . . .
H17A H 0.913756 -0.05348 1.386424 0.038 Uiso 1 1 calc R U . . .
C18 C 0.9441(13) 0.1266(11) 1.3572(9) 0.025(2) Uani 1 1 d . . . . .
H18A H 1.04782 0.151916 1.344175 0.03 Uiso 1 1 calc R U . . .
C19 C 0.9663(15) 0.3407(11) 1.3205(9) 0.030(2) Uani 1 1 d . . . . .
H19A H 1.074263 0.371352 1.346583 0.036 Uiso 1 1 calc R U . . .
H19B H 0.928829 0.405808 1.359277 0.036 Uiso 1 1 calc R U . . .
C20 C 0.9531(14) 0.3354(11) 1.1971(9) 0.027(2) Uani 1 1 d . . . . .
C21 C 1.0681(13) 0.3268(12) 1.1321(10) 0.028(2) Uani 1 1 d . . . . .
H21A H 1.154022 0.321506 1.165253 0.033 Uiso 1 1 calc R U . . .
C22 C 1.0575(13) 0.3261(12) 1.0186(9) 0.029(2) Uani 1 1 d . . . . .
H22A H 1.136854 0.319837 0.975792 0.035 Uiso 1 1 calc R U . . .
C23 C 0.9345(13) 0.3341(11) 0.9662(9) 0.024(2) Uani 1 1 d . . . . .
C24 C 0.8193(14) 0.3450(11) 1.0323(9) 0.024(2) Uani 1 1 d . . . . .
H24A H 0.734727 0.352447 0.999313 0.029 Uiso 1 1 calc R U . . .
C25 C 0.8287(13) 0.3448(11) 1.1460(10) 0.026(2) Uani 1 1 d . . . . .
H25A H 0.749719 0.351021 1.18918 0.031 Uiso 1 1 calc R U . . .
C26 C 0.9264(14) 0.3358(11) 0.8461(9) 0.027(2) Uani 1 1 d . . . . .
H26A H 1.029923 0.379224 0.823385 0.032 Uiso 1 1 calc R U . . .
H26B H 0.868441 0.387604 0.831639 0.032 Uiso 1 1 calc R U . . .
C27 C 0.7758(13) -0.0946(10) 1.0612(9) 0.026(2) Uani 1 1 d . . . . .
H27A H 0.863128 -0.113861 1.058177 0.032 Uiso 1 1 calc R U . . .
C28 C 0.7676(13) 0.0019(11) 1.0086(9) 0.028(2) Uani 1 1 d . . . . .
H28A H 0.850687 0.051577 0.971478 0.034 Uiso 1 1 calc R U . . .
C29 C 0.6375(14) 0.0254(11) 1.0107(10) 0.031(2) Uani 1 1 d . . . . .
H29A H 0.62721 0.085901 0.969651 0.037 Uiso 1 1 calc R U . . .
C30 C 0.5214(14) -0.0401(11) 1.0731(10) 0.030(2) Uani 1 1 d . . . . .
H30A H 0.435305 -0.019216 1.080377 0.036 Uiso 1 1 calc R U . . .
C31 C 0.5337(12) -0.1370(11) 1.1248(9) 0.029(2) Uani 1 1 d . . . . .
H31A H 0.454001 -0.185255 1.165143 0.034 Uiso 1 1 calc R U . . .
C32 C 0.6579(12) -0.2760(10) 1.1592(9) 0.023(2) Uani 1 1 d . . . . .
H32A H 0.609831 -0.280116 1.230196 0.028 Uiso 1 1 calc R U . . .
H32B H 0.763574 -0.265062 1.174001 0.028 Uiso 1 1 calc R U . . .
C33 C 0.5729(12) -0.4046(11) 1.0768(8) 0.022(2) Uani 1 1 d . . . . .
C34 C 0.5459(12) -0.4108(12) 0.9626(9) 0.025(2) Uani 1 1 d . . . . .
H34A H 0.579355 -0.331589 0.934192 0.03 Uiso 1 1 calc R U . . .
C35 C 0.4718(14) -0.5301(11) 0.8924(9) 0.028(2) Uani 1 1 d . . . . .
H35A H 0.450168 -0.53251 0.816247 0.033 Uiso 1 1 calc R U . . .
C36 C 0.4275(12) -0.6480(10) 0.9308(8) 0.024(2) Uani 1 1 d . . . . .
C37 C 0.4580(13) -0.6408(11) 1.0447(9) 0.029(2) Uani 1 1 d . . . . .
H37A H 0.430827 -0.720362 1.072023 0.034 Uiso 1 1 calc R U . . .
C38 C 0.5259(12) -0.5222(10) 1.1168(8) 0.023(2) Uani 1 1 d . . . . .
H38A H 0.54103 -0.519623 1.193788 0.027 Uiso 1 1 calc R U . . .
C39 C 0.3582(16) -0.7765(11) 0.8455(9) 0.033(3) Uani 1 1 d . . . . .
H39A H 0.440836 -0.791814 0.8065 0.04 Uiso 1 1 calc R U . . .
H39B H 0.292138 -0.765599 0.789568 0.04 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 0.0043 0.0021 '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'
N N 0.0081 0.0042 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.2743 2.2097 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -8.6467 7.7905 '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 Bi1 I2 92.26(3) . . ?
I1 Bi1 I4 91.45(3) . . ?
I2 Bi1 I4 93.09(4) . . ?
I1 Bi1 I5 87.39(3) . . ?
I2 Bi1 I5 178.38(2) . . ?
I4 Bi1 I5 88.51(4) . . ?
I1 Bi1 I3 86.84(3) . . ?
I2 Bi1 I3 85.75(4) . . ?
I4 Bi1 I3 177.89(2) . . ?
I5 Bi1 I3 92.64(4) . . ?
I1 Bi1 I6 178.77(3) . . ?
I2 Bi1 I6 88.97(3) . . ?
I4 Bi1 I6 88.44(3) . . ?
I5 Bi1 I6 91.38(3) . . ?
I3 Bi1 I6 93.30(3) . . ?
C5 N1 C1 121.8(10) . . ?
C5 N1 C6 119.6(10) . . ?
C1 N1 C6 118.5(10) . . ?
C18 N2 C14 118.8(10) . . ?
C18 N2 C19 121.4(10) . . ?
C14 N2 C19 119.8(10) . . ?
C31 N3 C27 122.5(10) . . ?
C31 N3 C32 117.7(9) . . ?
C27 N3 C32 119.3(9) . . ?
N1 C1 C2 120.4(12) . . ?
N1 C1 H1A 119.8 . . ?
C2 C1 H1A 119.8 . . ?
C1 C2 C3 120.1(11) . . ?
C1 C2 H2A 119.9 . . ?
C3 C2 H2A 119.9 . . ?
C2 C3 C4 118.7(11) . . ?
C2 C3 H3A 120.7 . . ?
C4 C3 H3A 120.7 . . ?
C5 C4 C3 119.5(11) . . ?
C5 C4 H4A 120.3 . . ?
C3 C4 H4A 120.3 . . ?
N1 C5 C4 119.5(11) . . ?
N1 C5 H5A 120.3 . . ?
C4 C5 H5A 120.3 . . ?
N1 C6 C7 112.0(9) . . ?
N1 C6 H6A 109.2 . . ?
C7 C6 H6A 109.2 . . ?
N1 C6 H6B 109.2 . . ?
C7 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C12 C7 C8 119.8(10) . . ?
C12 C7 C6 120.4(11) . . ?
C8 C7 C6 119.8(11) . . ?
C7 C8 C9 119.6(11) . . ?
C7 C8 H8A 120.2 . . ?
C9 C8 H8A 120.2 . . ?
C10 C9 C8 120.2(10) . . ?
C10 C9 H9A 119.9 . . ?
C8 C9 H9A 119.9 . . ?
C11 C10 C9 119.1(10) . . ?
C11 C10 C13 120.8(11) . . ?
C9 C10 C13 120.1(11) . . ?
C12 C11 C10 121.1(11) . . ?
C12 C11 H11A 119.4 . . ?
C10 C11 H11A 119.4 . . ?
C7 C12 C11 120.1(11) . . ?
C7 C12 H12A 119.9 . . ?
C11 C12 H12A 119.9 . . ?
C10 C13 I7 110.1(7) . . ?
C10 C13 H13A 109.6 . . ?
I7 C13 H13A 109.6 . . ?
C10 C13 H13B 109.6 . . ?
I7 C13 H13B 109.6 . . ?
H13A C13 H13B 108.2 . . ?
N2 C14 C15 121.4(12) . . ?
N2 C14 H14A 119.3 . . ?
C15 C14 H14A 119.3 . . ?
C16 C15 C14 118.9(12) . . ?
C16 C15 H15A 120.6 . . ?
C14 C15 H15A 120.6 . . ?
C15 C16 C17 119.5(11) . . ?
C15 C16 H16A 120.2 . . ?
C17 C16 H16A 120.2 . . ?
C18 C17 C16 118.9(12) . . ?
C18 C17 H17A 120.6 . . ?
C16 C17 H17A 120.6 . . ?
N2 C18 C17 122.4(12) . . ?
N2 C18 H18A 118.8 . . ?
C17 C18 H18A 118.8 . . ?
N2 C19 C20 112.4(9) . . ?
N2 C19 H19A 109.1 . . ?
C20 C19 H19A 109.1 . . ?
N2 C19 H19B 109.1 . . ?
C20 C19 H19B 109.1 . . ?
H19A C19 H19B 107.9 . . ?
C21 C20 C25 118.5(10) . . ?
C21 C20 C19 120.6(11) . . ?
C25 C20 C19 120.9(11) . . ?
C22 C21 C20 120.3(11) . . ?
C22 C21 H21A 119.8 . . ?
C20 C21 H21A 119.8 . . ?
C23 C22 C21 122.1(11) . . ?
C23 C22 H22A 119 . . ?
C21 C22 H22A 119 . . ?
C22 C23 C24 117.6(10) . . ?
C22 C23 C26 121.4(10) . . ?
C24 C23 C26 121.0(11) . . ?
C25 C24 C23 120.6(11) . . ?
C25 C24 H24A 119.7 . . ?
C23 C24 H24A 119.7 . . ?
C24 C25 C20 120.9(11) . . ?
C24 C25 H25A 119.6 . . ?
C20 C25 H25A 119.6 . . ?
C23 C26 I8 110.9(8) . . ?
C23 C26 H26A 109.5 . . ?
I8 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
I8 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
N3 C27 C28 119.5(10) . . ?
N3 C27 H27A 120.2 . . ?
C28 C27 H27A 120.2 . . ?
C29 C28 C27 119.4(10) . . ?
C29 C28 H28A 120.3 . . ?
C27 C28 H28A 120.3 . . ?
C28 C29 C30 119.8(11) . . ?
C28 C29 H29A 120.1 . . ?
C30 C29 H29A 120.1 . . ?
C29 C30 C31 118.8(11) . . ?
C29 C30 H30A 120.6 . . ?
C31 C30 H30A 120.6 . . ?
N3 C31 C30 119.7(10) . . ?
N3 C31 H31A 120.2 . . ?
C30 C31 H31A 120.2 . . ?
N3 C32 C33 111.6(9) . . ?
N3 C32 H32A 109.3 . . ?
C33 C32 H32A 109.3 . . ?
N3 C32 H32B 109.3 . . ?
C33 C32 H32B 109.3 . . ?
H32A C32 H32B 108 . . ?
C38 C33 C34 119.1(10) . . ?
C38 C33 C32 117.5(9) . . ?
C34 C33 C32 123.3(10) . . ?
C35 C34 C33 120.4(10) . . ?
C35 C34 H34A 119.8 . . ?
C33 C34 H34A 119.8 . . ?
C34 C35 C36 121.0(10) . . ?
C34 C35 H35A 119.5 . . ?
C36 C35 H35A 119.5 . . ?
C35 C36 C37 118.1(10) . . ?
C35 C36 C39 117.6(9) . . ?
C37 C36 C39 124.2(10) . . ?
C38 C37 C36 121.5(10) . . ?
C38 C37 H37A 119.2 . . ?
C36 C37 H37A 119.2 . . ?
C37 C38 C33 119.8(10) . . ?
C37 C38 H38A 120.1 . . ?
C33 C38 H38A 120.1 . . ?
C36 C39 I9 115.5(7) . . ?
C36 C39 H39A 108.4 . . ?
I9 C39 H39A 108.4 . . ?
C36 C39 H39B 108.4 . . ?
I9 C39 H39B 108.4 . . ?
H39A C39 H39B 107.5 . . ?
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
Bi1 I1 3.0106(11) . ?
Bi1 I2 3.0580(13) . ?
Bi1 I4 3.0824(15) . ?
Bi1 I5 3.1083(13) . ?
Bi1 I3 3.1187(15) . ?
Bi1 I6 3.1687(11) . ?
I7 C13 2.188(10) . ?
I8 C26 2.184(11) . ?
I9 C39 2.160(12) . ?
N1 C5 1.341(15) . ?
N1 C1 1.347(15) . ?
N1 C6 1.496(14) . ?
N2 C18 1.340(15) . ?
N2 C14 1.350(15) . ?
N2 C19 1.473(15) . ?
N3 C31 1.337(15) . ?
N3 C27 1.356(14) . ?
N3 C32 1.471(13) . ?
C1 C2 1.367(17) . ?
C1 H1A 0.95 . ?
C2 C3 1.378(18) . ?
C2 H2A 0.95 . ?
C3 C4 1.400(16) . ?
C3 H3A 0.95 . ?
C4 C5 1.392(15) . ?
C4 H4A 0.95 . ?
C5 H5A 0.95 . ?
C6 C7 1.515(14) . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C7 C12 1.380(17) . ?
C7 C8 1.401(17) . ?
C8 C9 1.401(15) . ?
C8 H8A 0.95 . ?
C9 C10 1.392(16) . ?
C9 H9A 0.95 . ?
C10 C11 1.388(16) . ?
C10 C13 1.505(15) . ?
C11 C12 1.383(16) . ?
C11 H11A 0.95 . ?
C12 H12A 0.95 . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C14 C15 1.39(2) . ?
C14 H14A 0.95 . ?
C15 C16 1.37(2) . ?
C15 H15A 0.95 . ?
C16 C17 1.383(19) . ?
C16 H16A 0.95 . ?
C17 C18 1.370(16) . ?
C17 H17A 0.95 . ?
C18 H18A 0.95 . ?
C19 C20 1.509(15) . ?
C19 H19A 0.99 . ?
C19 H19B 0.99 . ?
C20 C21 1.396(17) . ?
C20 C25 1.401(18) . ?
C21 C22 1.395(16) . ?
C21 H21A 0.95 . ?
C22 C23 1.390(17) . ?
C22 H22A 0.95 . ?
C23 C24 1.412(16) . ?
C23 C26 1.480(15) . ?
C24 C25 1.399(15) . ?
C24 H24A 0.95 . ?
C25 H25A 0.95 . ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
C27 C28 1.385(16) . ?
C27 H27A 0.95 . ?
C28 C29 1.383(18) . ?
C28 H28A 0.95 . ?
C29 C30 1.394(16) . ?
C29 H29A 0.95 . ?
C30 C31 1.397(16) . ?
C30 H30A 0.95 . ?
C31 H31A 0.95 . ?
C32 C33 1.520(14) . ?
C32 H32A 0.99 . ?
C32 H32B 0.99 . ?
C33 C38 1.397(15) . ?
C33 C34 1.409(14) . ?
C34 C35 1.367(16) . ?
C34 H34A 0.95 . ?
C35 C36 1.393(15) . ?
C35 H35A 0.95 . ?
C36 C37 1.409(15) . ?
C36 C39 1.521(14) . ?
C37 C38 1.367(15) . ?
C37 H37A 0.95 . ?
C38 H38A 0.95 . ?
C39 H39A 0.99 . ?
C39 H39B 0.99 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1A I4 0.95 2.99 3.894(13) 160.7 1_645 yes
C5 H5A I4 0.95 3.11 4.044(11) 169.8 1_545 yes
C6 H6A I2 0.99 3.04 3.925(12) 149.3 1_645 yes
C6 H6B I1 0.99 3.22 4.050(12) 142.2 1_545 yes
C6 H6B I5 0.99 3.22 3.972(12) 133.8 1_545 yes
C13 H13A I6 0.99 3.31 4.110(13) 139 1_646 yes
C14 H14A I3 0.95 3.01 3.806(12) 142.2 1_556 yes
C18 H18A I3 0.95 3.01 3.963(12) 176.2 1_656 yes
C19 H19A I6 0.99 3.08 3.822(12) 132.4 1_656 yes
C19 H19B I5 0.99 3.1 4.039(13) 158.8 1_556 yes
C26 H26A I2 0.99 3.19 3.979(12) 137.8 1_655 yes
C26 H26B I1 0.99 3.23 3.973(12) 133.3 . yes
C28 H28A I8 0.95 3.11 3.724(11) 124 . yes
C30 H30A I7 0.95 3.15 3.836(12) 130.4 1_455 yes
C30 H30A I9 0.95 3.28 4.001(12) 134.3 1_565 yes
C31 H31A I7 0.95 3.27 3.893(11) 125.4 1_455 yes
C32 H32A I6 0.99 3 3.914(10) 154.2 1_546 yes
C32 H32B I5 0.99 3.23 3.703(11) 111.3 1_546 yes
C39 H39B I2 0.99 3.28 4.210(13) 156.8 1_545 yes
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
C5 N1 C1 C2 -2.0(17) . . . . ?
C6 N1 C1 C2 179.3(10) . . . . ?
N1 C1 C2 C3 0.9(17) . . . . ?
C1 C2 C3 C4 -0.3(16) . . . . ?
C2 C3 C4 C5 0.7(15) . . . . ?
C1 N1 C5 C4 2.4(16) . . . . ?
C6 N1 C5 C4 -178.9(10) . . . . ?
C3 C4 C5 N1 -1.8(15) . . . . ?
C5 N1 C6 C7 -89.7(13) . . . . ?
C1 N1 C6 C7 89.0(13) . . . . ?
N1 C6 C7 C12 92.4(13) . . . . ?
N1 C6 C7 C8 -89.5(13) . . . . ?
C12 C7 C8 C9 -1.8(16) . . . . ?
C6 C7 C8 C9 -179.9(10) . . . . ?
C7 C8 C9 C10 0.6(16) . . . . ?
C8 C9 C10 C11 1.2(16) . . . . ?
C8 C9 C10 C13 -180.0(10) . . . . ?
C9 C10 C11 C12 -1.7(17) . . . . ?
C13 C10 C11 C12 179.4(10) . . . . ?
C8 C7 C12 C11 1.3(17) . . . . ?
C6 C7 C12 C11 179.4(10) . . . . ?
C10 C11 C12 C7 0.5(17) . . . . ?
C11 C10 C13 I7 -86.8(11) . . . . ?
C9 C10 C13 I7 94.4(11) . . . . ?
C18 N2 C14 C15 0.7(17) . . . . ?
C19 N2 C14 C15 179.0(11) . . . . ?
N2 C14 C15 C16 0.9(19) . . . . ?
C14 C15 C16 C17 -2.5(19) . . . . ?
C15 C16 C17 C18 2.5(18) . . . . ?
C14 N2 C18 C17 -0.7(16) . . . . ?
C19 N2 C18 C17 -179.0(11) . . . . ?
C16 C17 C18 N2 -0.9(18) . . . . ?
C18 N2 C19 C20 91.5(13) . . . . ?
C14 N2 C19 C20 -86.8(13) . . . . ?
N2 C19 C20 C21 -99.6(13) . . . . ?
N2 C19 C20 C25 83.1(14) . . . . ?
C25 C20 C21 C22 -0.7(17) . . . . ?
C19 C20 C21 C22 -178.0(11) . . . . ?
C20 C21 C22 C23 0.2(18) . . . . ?
C21 C22 C23 C24 0.8(17) . . . . ?
C21 C22 C23 C26 178.8(11) . . . . ?
C22 C23 C24 C25 -1.3(16) . . . . ?
C26 C23 C24 C25 -179.3(11) . . . . ?
C23 C24 C25 C20 0.8(17) . . . . ?
C21 C20 C25 C24 0.2(17) . . . . ?
C19 C20 C25 C24 177.5(10) . . . . ?
C22 C23 C26 I8 89.5(12) . . . . ?
C24 C23 C26 I8 -92.6(11) . . . . ?
C31 N3 C27 C28 -0.7(16) . . . . ?
C32 N3 C27 C28 171.4(10) . . . . ?
N3 C27 C28 C29 -2.3(16) . . . . ?
C27 C28 C29 C30 5.3(17) . . . . ?
C28 C29 C30 C31 -5.5(17) . . . . ?
C27 N3 C31 C30 0.5(16) . . . . ?
C32 N3 C31 C30 -171.7(10) . . . . ?
C29 C30 C31 N3 2.6(17) . . . . ?
C31 N3 C32 C33 79.3(12) . . . . ?
C27 N3 C32 C33 -93.2(11) . . . . ?
N3 C32 C33 C38 -162.1(9) . . . . ?
N3 C32 C33 C34 20.9(14) . . . . ?
C38 C33 C34 C35 1.4(17) . . . . ?
C32 C33 C34 C35 178.4(11) . . . . ?
C33 C34 C35 C36 -2.9(18) . . . . ?
C34 C35 C36 C37 1.5(17) . . . . ?
C34 C35 C36 C39 -174.7(12) . . . . ?
C35 C36 C37 C38 1.5(17) . . . . ?
C39 C36 C37 C38 177.4(12) . . . . ?
C36 C37 C38 C33 -3.0(18) . . . . ?
C34 C33 C38 C37 1.6(16) . . . . ?
C32 C33 C38 C37 -175.7(10) . . . . ?
C35 C36 C39 I9 -160.7(9) . . . . ?
C37 C36 C39 I9 23.4(16) . . . . ?
