#------------------------------------------------------------------------------
#$Date: 2026-03-05 08:45:31 +0100 (Thu, 05 Mar 2026) $
#$Revision: 304855 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/25/17/7251747.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_7251747
loop_
_publ_author_name
'Jridi, Chaima'
'Elleuch, Nour'
'Shova, Sergiu'
'Lhoste, Jerome'
'Amiard, Frédéric'
'Boujelbene, Mohamed'
_publ_section_title
;
 A new hybrid bismuth chloride semiconductor
 (C₅H₇BrN₃)₆(BiCl₅)₃:
 powder XRD, optical properties, and DFT investigation.
;
_journal_issue                   7
_journal_name_full               'RSC advances'
_journal_page_first              6299
_journal_page_last               6313
_journal_paper_doi               10.1039/d5ra09478j
_journal_volume                  16
_journal_year                    2026
_chemical_formula_moiety         '3(Bi Cl5), 6(C5 H7 Br N3)'
_chemical_formula_sum            'C30 H42 Bi3 Br6 Cl15 N18'
_chemical_formula_weight         2292.96
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-10-08
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-10-16 deposited with the CCDC.	2026-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                114.469(4)
_cell_angle_beta                 92.108(4)
_cell_angle_gamma                92.067(4)
_cell_formula_units_Z            2
_cell_length_a                   10.9543(5)
_cell_length_b                   16.4575(7)
_cell_length_c                   19.2722(8)
_cell_measurement_reflns_used    4212
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.6000
_cell_measurement_theta_min      1.8670
_cell_volume                     3155.2(3)
_computing_cell_refinement       'CrysAlisPro 1.171.44.112a (Rigaku OD, 2025)'
_computing_data_collection       'CrysAlisPro 1.171.44.112a (Rigaku OD, 2025)'
_computing_data_reduction        'CrysAlisPro 1.171.44.112a (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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1593
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -49.00 -23.00   1.00   75.00    --  -15.13 109.00 148.00   26
  2  ω    -12.00  14.00   1.00   75.00    --   17.63-109.00  52.00   26
  3  ω    -24.00  10.00   1.00   75.00    --  -15.13 -77.00  90.00   34
  4  ω    -74.00   4.00   1.00   75.00    --  -15.13 -38.00  30.00   78
  5  ω     27.00  87.00   1.00   75.00    --   17.63  38.00  30.00   60
  6  ω    -19.00   8.00   1.00   75.00    --   17.63 -99.00-150.00   27
  7  ω    -20.00  57.00   1.00   75.00    --   17.63 -99.00-120.00   77
  8  ω    -49.00  28.00   1.00   75.00    --   17.63 -57.00 -60.00   77
  9  ω      6.00  31.00   1.00   75.00    --   17.63  77.00 -90.00   25
 10  ω     35.00  60.00   1.00   75.00    --   17.63-109.00  52.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_av_unetI/netI     0.1174
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26631
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.127
_exptl_absorpt_coefficient_mu    12.823
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.44.112a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    2.414
_exptl_crystal_description       block
_exptl_crystal_F_000             2124
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.929
_refine_diff_density_min         -1.642
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     610
_refine_ls_number_reflns         11118
_refine_ls_number_restraints     148
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1427
_refine_ls_R_factor_gt           0.0658
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0447P)²+6.1994P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1485
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5905
_reflns_number_total             11118
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ra09478j1.cif
_cod_data_source_block           shi_6739_mobo_auto
_cod_database_code               7251747
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C5H6N3Cl4Bi1
_chemical_oxdiff_usercomment     '3100 ma'
_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_max   0.628
_shelx_estimated_absorpt_t_min   0.249
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
2. Restrained distances
 N3-N2
 2.78 with sigma of 0.02
 C6-C19
 1.46 with sigma of 0.02
 C8-C19
 2.36 with sigma of 0.02
 Br7A-C8A = Br7-C8
 1.85 with sigma of 0.02
 Br7A_$1-Br7A
 2.7 with sigma of 0.02
 Br7A-Br7A_$1
 3 with sigma of 0.01
 Br7-C8 \\sim Br7A-C8A
 with sigma of 0.02
 C13-C8 \\sim C13A-C8A
 with sigma of 0.02
 C13-N16 \\sim C13A-N16A
 with sigma of 0.02
 C8-C17 \\sim C8A-C17A
 with sigma of 0.02
 N16-C6 \\sim N16A-C6A
 with sigma of 0.02
 C17-C19 \\sim C17A-C19A
 with sigma of 0.02
 N2-C6 \\sim N2A-C6A
 with sigma of 0.02
 N3-C19 \\sim N3A-C19A
 with sigma of 0.02
 C6-C19 \\sim C6A-C19A
 with sigma of 0.02
 Br7-C13 \\sim Br7A-C13A
 with sigma of 0.04
 Br7-C17 \\sim Br7A-C17A
 with sigma of 0.04
 C13-C17 \\sim C13A-C17A
 with sigma of 0.04
 C13-C6 \\sim C13A-C6A
 with sigma of 0.04
 C8-N16 \\sim C8A-N16A
 with sigma of 0.04
 C8-C19 \\sim C8A-C19A
 with sigma of 0.04
 N16-N2 \\sim N16A-N2A
 with sigma of 0.04
 N16-C19 \\sim N16A-C19A
 with sigma of 0.04
 C17-N3 \\sim C17A-N3A
 with sigma of 0.04
 C17-C6 \\sim C17A-C6A
 with sigma of 0.04
 N2-C19 \\sim N2A-C19A
 with sigma of 0.04
 N3-C6 \\sim N3A-C6A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C02J) = Uanis(C23) = Uanis(C02K) = Uanis(C24) = Uanis(C01F)
Uanis(C14) = Uanis(C3) = Uanis(C1) = Uanis(C21) = Uanis(C2)
Uanis(N1) = Uanis(N01E)
Uanis(N8) = Uanis(N1)
Uanis(C9) = Uanis(N01S) = Uanis(C5) = Uanis(C12) = Uanis(C7) = Uanis(C18) =
Uanis(C10) = Uanis(C014) = Uanis(C11) = Uanis(C15)
Uanis(C8A) = Uanis(C7) = Uanis(C17A) = Uanis(C5)
Uanis(C13A) = Uanis(C4)
Uanis(C13) = Uanis(C12)
4. Rigid body (RIGU) restrains
 Br7, C13, C8, N16, C17, N2, N3, C6, C19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Br7A, C13A, C8A, N16A, C17A, N2A, N3A, C6A, C19A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(N2A)=Sof(H2AA)=Sof(H2AB)=Sof(Br7A)=Sof(C8A)=Sof(C13A)=Sof(H13A)=Sof(C17A)=
 Sof(H17A)=Sof(N16A)=Sof(H16A)=Sof(C19A)=Sof(C6A)=Sof(N3A)=Sof(H3AA)=Sof(H3AB)=
 1-FVAR(1)
 Sof(Br7)=Sof(C13)=Sof(H13)=Sof(C8)=Sof(N16)=Sof(H16)=Sof(C17)=Sof(H17)=
 Sof(N2)=Sof(H2A)=Sof(H2B)=Sof(N3)=Sof(H3A)=Sof(H3B)=Sof(C6)=Sof(C19)=FVAR(1)
 Fixed Sof: Br3(0.75) Br6(0.25)
6.a Rotating group:
 N0K(H0KA,H0KB), N01R(H01C,H01D), N02L(H02C,H02E), N02N(H02A,H02B), N14(H14A,
 H14B), N10(H10A,H10B), N3(H3A,H3B), N3A(H3AA,H3AB)
6.b Aromatic/amide H refined with riding coordinates:
 C00X(H00X), C014(H014), N01E(H01E), C01O(H01O), N01S(H01S), C3(H3),
 N02D(H02D), C02J(H02J), C02K(H02K), C2(H2), N1(H1), N8(H8), C5(H5), C4(H4),
 C18(H18), C13(H13), N16(H16), C17(H17), C13A(H13A), C17A(H17A), N16A(H16A)
6.c X=CH2 refined with riding coordinates:
 N01A(H01A,H01B), N020(H02H,H02I), N02R(H02F,H02G), N29(H29A,H29B), N2(H2A,
 H2B), N2A(H2AA,H2AB)
;
_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 1.811
_oxdiff_exptl_absorpt_empirical_full_min 0.779
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
Bi01 Bi 0.19136(5) 0.48910(4) 0.52406(3) 0.03950(17) Uani 1 1 d . . . . .
Bi02 Bi 0.35601(5) 0.76098(4) 0.05203(3) 0.04449(19) Uani 1 1 d . . . . .
Bi03 Bi -0.02419(5) 0.78398(4) 0.00284(3) 0.04356(19) Uani 1 1 d . . . . .
Cl05 Cl 0.2413(4) 0.4306(3) 0.3743(2) 0.0577(12) Uani 1 1 d . . . . .
Cl07 Cl 0.2963(4) 0.3555(3) 0.5319(3) 0.0641(13) Uani 1 1 d . . . . .
Cl08 Cl 0.1347(4) 0.5495(3) 0.6698(2) 0.0550(12) Uani 1 1 d . . . . .
Cl09 Cl -0.0401(4) 0.3786(3) 0.4888(2) 0.0517(11) Uani 1 1 d . . . . .
Cl0D Cl 0.1216(4) 0.6471(3) 0.0084(2) 0.0575(11) Uani 1 1 d . . . . .
C0I C 0.5435(13) 0.4628(11) 0.7888(9) 0.042(4) Uani 1 1 d . . . . .
Cl0J Cl 0.0294(4) 0.7345(3) -0.1456(2) 0.0678(13) Uani 1 1 d . . . . .
N0K N 0.2151(13) 0.4336(11) 0.9259(7) 0.078(5) Uani 1 1 d . . . . .
H0KA H 0.247693 0.408447 0.954189 0.094 Uiso 1 1 d R U . . .
H0KB H 0.242430 0.490148 0.946459 0.094 Uiso 1 1 d R U . . .
Cl0N Cl -0.2178(4) 0.6763(3) -0.0433(2) 0.0624(12) Uani 1 1 d . . . . .
Cl0O Cl 0.5518(4) 0.8598(3) 0.0876(3) 0.0839(16) Uani 1 1 d . . . . .
Br0P Br 0.9854(3) 0.15670(16) 0.64423(13) 0.1137(9) Uani 1 1 d . . . . .
Cl0Q Cl -0.0645(4) 0.8319(3) 0.1472(2) 0.0593(12) Uani 1 1 d . . . . .
Cl0T Cl 0.4585(4) 0.6190(3) 0.0496(2) 0.0593(12) Uani 1 1 d . . . . .
Cl0W Cl 0.2040(3) 0.8972(3) 0.0513(2) 0.0489(10) Uani 1 1 d . . . . .
C00X C 0.6098(16) 0.3180(13) 0.7118(11) 0.069(6) Uani 1 1 d . . . . .
H00X H 0.636699 0.263962 0.709449 0.083 Uiso 1 1 calc R U . . .
Cl1 Cl 0.3088(4) 0.8123(3) 0.1949(2) 0.0715(14) Uani 1 1 d . . . . .
C014 C 0.2423(13) 0.8309(11) 0.6702(9) 0.0535(14) Uani 1 1 d . . . . .
H014 H 0.252518 0.781945 0.624421 0.064 Uiso 1 1 calc R U . . .
Cl Cl 0.3914(4) 0.7132(3) -0.1016(2) 0.0673(13) Uani 1 1 d . . . . .
N01A N 0.4879(12) 0.5622(9) 0.7324(7) 0.064(4) Uani 1 1 d . . . . .
H01A H 0.478457 0.575188 0.693740 0.077 Uiso 1 1 calc R U . . .
H01B H 0.471482 0.600270 0.777094 0.077 Uiso 1 1 calc R U . . .
Cl01 Cl -0.1429(4) 0.9191(3) 0.0055(2) 0.0622(12) Uani 1 1 d . . . . .
C01D C 0.5290(13) 0.4814(12) 0.7228(9) 0.045(4) Uani 1 1 d . . . . .
N01E N 0.2340(13) 0.4028(10) 0.7292(8) 0.075(3) Uani 1 1 d . . . . .
H01E H 0.220157 0.431912 0.701820 0.090 Uiso 1 1 calc R U . . .
C01F C 0.9036(17) 0.4075(13) 0.7992(10) 0.072(3) Uani 1 1 d . . . . .
C1 C 0.2415(17) 0.3895(14) 0.8497(11) 0.075(3) Uani 1 1 d . . . . .
C01O C 0.5579(14) 0.4161(12) 0.6567(11) 0.059(5) Uani 1 1 d . . . . .
H01O H 0.551393 0.426749 0.612992 0.071 Uiso 1 1 calc R U . . .
C01P C 0.5976(16) 0.3322(13) 0.6492(10) 0.064(5) Uani 1 1 d . . . . .
N01R N 0.9579(12) 0.7599(9) 0.6986(8) 0.067(4) Uani 1 1 d . . . . .
H01C H 0.953764 0.760550 0.745216 0.081 Uiso 1 1 d R U . . .
H01D H 0.914502 0.710587 0.666752 0.081 Uiso 1 1 d R U . . .
N01S N 0.8599(11) 0.9828(9) 0.7585(7) 0.0535(14) Uani 1 1 d . . . . .
H01S H 0.847565 1.028286 0.800101 0.064 Uiso 1 1 calc R U . . .
C3 C 0.2779(15) 0.3059(13) 0.8151(10) 0.075(3) Uani 1 1 d . . . . .
H3 H 0.290525 0.271877 0.842784 0.090 Uiso 1 1 calc R U . . .
N020 N 0.9189(11) 0.9119(9) 0.8332(7) 0.063(4) Uani 1 1 d . . . . .
H02H H 0.905873 0.959396 0.873016 0.075 Uiso 1 1 calc R U . . .
H02I H 0.944381 0.865653 0.838058 0.075 Uiso 1 1 calc R U . . .
N02D N 0.5830(12) 0.3821(10) 0.7779(8) 0.061(4) Uani 1 1 d . . . . .
H02D H 0.591753 0.371130 0.817644 0.073 Uiso 1 1 calc R U . . .
C02J C 0.9315(16) 0.3209(12) 0.7661(10) 0.072(3) Uani 1 1 d . . . . .
H02J H 0.940112 0.288952 0.795946 0.086 Uiso 1 1 calc R U . . .
C02K C 0.9405(16) 0.3208(12) 0.6424(10) 0.072(3) Uani 1 1 d . . . . .
H02K H 0.955753 0.293302 0.590810 0.086 Uiso 1 1 calc R U . . .
N02L N 0.8779(14) 0.4534(11) 0.8731(8) 0.086(5) Uani 1 1 d . . . . .
H02C H 0.875303 0.419589 0.898587 0.103 Uiso 1 1 d R U . . .
H02E H 0.932673 0.497504 0.897673 0.103 Uiso 1 1 d R U . . .
N02N N 0.5240(12) 0.5210(10) 0.8592(7) 0.065(4) Uani 1 1 d . . . . .
H02A H 0.493068 0.499627 0.892257 0.078 Uiso 1 1 d R U . . .
H02B H 0.465197 0.556858 0.857586 0.078 Uiso 1 1 d R U . . .
N02R N 0.2716(11) 0.9016(9) 0.8762(7) 0.064(4) Uani 1 1 d . . . . .
H02F H 0.261806 0.949422 0.916535 0.077 Uiso 1 1 calc R U . . .
H02G H 0.295366 0.854517 0.880416 0.077 Uiso 1 1 calc R U . . .
Cl02 Cl 0.3873(4) 0.5922(3) 0.5659(2) 0.0560(12) Uani 1 1 d . . . . .
C2 C 0.2723(16) 0.3193(13) 0.6960(11) 0.075(3) Uani 1 1 d . . . . .
H2 H 0.282192 0.294846 0.643651 0.090 Uiso 1 1 calc R U . . .
C14 C 0.2972(16) 0.2691(13) 0.7348(10) 0.075(3) Uani 1 1 d . . . . .
Br1 Br 0.17373(19) 0.91717(15) 0.57490(11) 0.0802(6) Uani 1 1 d . . . . .
Br2 Br 0.8232(3) 0.92510(17) 0.53142(11) 0.1128(9) Uani 1 1 d . . . . .
Br4 Br 0.6342(3) 0.24586(19) 0.55526(15) 0.1503(13) Uani 1 1 d . . . . .
Br7 Br 0.5052(4) 0.9492(4) 0.6374(3) 0.0928(18) Uani 0.560(5) 1 d D . P A 1
C10 C 0.2044(14) 0.9090(11) 0.6684(9) 0.0535(14) Uani 1 1 d . . . . .
N14 N 0.8633(16) 0.5392(10) 0.7734(9) 0.088(5) Uani 1 1 d . . . . .
H14A H 0.788545 0.543121 0.757156 0.105 Uiso 1 1 d R U . . .
H14B H 0.865998 0.564555 0.823589 0.105 Uiso 1 1 d R U . . .
N1 N 0.9094(13) 0.4067(10) 0.6762(8) 0.075(3) Uani 1 1 d . . . . .
H1 H 0.900135 0.433949 0.646874 0.090 Uiso 1 1 calc R U . . .
C23 C 0.9477(17) 0.2784(12) 0.6875(10) 0.072(3) Uani 1 1 d . . . . .
C24 C 0.8913(18) 0.4547(13) 0.7510(10) 0.072(3) Uani 1 1 d . . . . .
Br3 Br 0.3435(3) 0.1557(2) 0.68762(18) 0.0819(10) Uani 0.75 1 d . . P B 1
N8 N 0.2132(13) 0.9731(10) 0.8011(8) 0.075(3) Uani 1 1 d . . . . .
H8 H 0.202897 1.019060 0.842761 0.090 Uiso 1 1 calc R U . . .
C9 C 0.8998(14) 0.9101(12) 0.7652(10) 0.0535(14) Uani 1 1 d . . . . .
N10 N 0.3075(13) 0.7489(10) 0.7441(7) 0.072(4) Uani 1 1 d . . . . .
H10A H 0.264126 0.731241 0.775586 0.086 Uiso 1 1 d R U . . .
H10B H 0.307228 0.698395 0.699468 0.086 Uiso 1 1 d R U . . .
C11 C 0.2653(14) 0.8232(12) 0.7371(9) 0.0535(14) Uani 1 1 d . . . . .
C12 C 0.9166(15) 0.8339(12) 0.6948(10) 0.0535(14) Uani 1 1 d . . . . .
C5 C 0.8372(13) 0.9912(11) 0.6916(8) 0.0535(14) Uani 1 1 d . . . . .
H5 H 0.812424 1.044313 0.691001 0.064 Uiso 1 1 calc R U . . .
C15 C 0.2498(14) 0.9005(11) 0.8071(10) 0.0535(14) Uani 1 1 d . . . . .
C4 C 0.8941(13) 0.8393(11) 0.6269(8) 0.054(4) Uani 1 1 d . . . . .
H4 H 0.906165 0.790854 0.581122 0.065 Uiso 1 1 calc R U . . .
C18 C 0.1903(13) 0.9811(11) 0.7339(8) 0.0535(14) Uani 1 1 d . . . . .
H18 H 0.165973 1.034454 0.733540 0.064 Uiso 1 1 calc R U . . .
C21 C 0.2168(18) 0.4417(15) 0.8049(11) 0.075(3) Uani 1 1 d . . . . .
N29 N 0.1821(15) 0.5201(12) 0.8286(9) 0.103(6) Uani 1 1 d . . . . .
H29A H 0.171303 0.544596 0.797311 0.124 Uiso 1 1 calc R U . . .
H29B H 0.169214 0.549349 0.876138 0.124 Uiso 1 1 calc R U . . .
C7 C 0.8526(14) 0.9188(11) 0.6268(9) 0.0535(14) Uani 1 1 d . . . . .
Br6 Br 0.3698(9) 0.1638(7) 0.6372(6) 0.105(4) Uani 0.25 1 d . . P B 2
C13 C 0.585(4) 0.801(2) 0.6593(17) 0.0535(14) Uani 0.560(5) 1 d D . P A 1
H13 H 0.580050 0.772591 0.606291 0.064 Uiso 0.560(5) 1 calc R U P A 1
C8 C 0.553(3) 0.8866(19) 0.6953(14) 0.053(7) Uani 0.560(5) 1 d D . P A 1
N16 N 0.624(4) 0.7578(19) 0.6998(17) 0.059(7) Uani 0.560(5) 1 d D . P A 1
H16 H 0.648928 0.705223 0.674441 0.071 Uiso 0.560(5) 1 calc R U P A 1
C17 C 0.556(4) 0.928(2) 0.7742(17) 0.060(9) Uani 0.560(5) 1 d D . P A 1
H17 H 0.535081 0.986793 0.798962 0.072 Uiso 0.560(5) 1 calc R U P A 1
N2 N 0.667(2) 0.7450(17) 0.8202(17) 0.137(12) Uani 0.560(5) 1 d D . P A 1
H2A H 0.692530 0.692210 0.796912 0.165 Uiso 0.560(5) 1 calc R U P A 1
H2B H 0.666555 0.769119 0.869215 0.165 Uiso 0.560(5) 1 calc R U P A 1
N3 N 0.592(2) 0.9129(18) 0.8932(13) 0.107(10) Uani 0.560(5) 1 d D . P A 1
H3A H 0.615090 0.882494 0.937921 0.128 Uiso 0.560(5) 1 d R U P A 1
H3B H 0.656364 0.962633 0.930087 0.128 Uiso 0.560(5) 1 d R U P A 1
C6 C 0.629(3) 0.7889(18) 0.7810(16) 0.057(7) Uani 0.560(5) 1 d D . P A 1
C19 C 0.589(3) 0.8806(17) 0.8157(13) 0.056(7) Uani 0.560(5) 1 d D . P A 1
N2A N 0.625(5) 0.758(3) 0.729(2) 0.068(12) Uani 0.440(5) 1 d D . P A 2
H2AA H 0.639248 0.703579 0.701404 0.082 Uiso 0.440(5) 1 calc R U P A 2
H2AB H 0.626682 0.777619 0.777974 0.082 Uiso 0.440(5) 1 calc R U P A 2
Br7A Br 0.5242(5) 0.9935(4) 0.5692(2) 0.103(2) Uani 0.440(5) 1 d D . P A 2
C8A C 0.549(4) 0.921(2) 0.6208(17) 0.0535(14) Uani 0.440(5) 1 d D . P A 2
C13A C 0.569(3) 0.8339(19) 0.5781(17) 0.054(4) Uani 0.440(5) 1 d D . P A 2
H13A H 0.563149 0.809308 0.525031 0.065 Uiso 0.440(5) 1 calc R U P A 2
C17A C 0.541(3) 0.957(2) 0.6994(18) 0.0535(14) Uani 0.440(5) 1 d D . P A 2
H17A H 0.519999 1.016145 0.725745 0.064 Uiso 0.440(5) 1 calc R U P A 2
N16A N 0.598(3) 0.786(2) 0.6165(16) 0.068(8) Uani 0.440(5) 1 d D . P A 2
H16A H 0.616439 0.732207 0.589491 0.081 Uiso 0.440(5) 1 calc R U P A 2
C19A C 0.566(4) 0.905(2) 0.7376(16) 0.052(9) Uani 0.440(5) 1 d D . P A 2
C6A C 0.602(4) 0.813(2) 0.6966(19) 0.060(10) Uani 0.440(5) 1 d D . P A 2
N3A N 0.572(4) 0.936(3) 0.8143(16) 0.067(11) Uani 0.440(5) 1 d D . P A 2
H3AA H 0.511688 0.969543 0.838784 0.081 Uiso 0.440(5) 1 d R U P A 2
H3AB H 0.569771 0.889291 0.826699 0.081 Uiso 0.440(5) 1 d R U P A 2
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'
Bi Bi -4.1077 10.2566 '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'
Cl Cl 0.1484 0.1585 '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'
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
Cl05 Bi01 Cl09 93.03(12) . . ?
Cl05 Bi01 Cl09 90.43(12) . 2_566 ?
Cl07 Bi01 Cl05 90.45(13) . . ?
Cl07 Bi01 Cl08 91.53(13) . . ?
Cl07 Bi01 Cl09 87.03(13) . . ?
Cl07 Bi01 Cl09 171.16(13) . 2_566 ?
Cl08 Bi01 Cl05 177.75(13) . . ?
Cl08 Bi01 Cl09 87.45(12) . 2_566 ?
Cl08 Bi01 Cl09 86.00(12) . . ?
Cl09 Bi01 Cl09 84.13(12) 2_566 . ?
Cl02 Bi01 Cl05 91.52(12) . . ?
Cl02 Bi01 Cl07 93.97(14) . . ?
Cl02 Bi01 Cl08 89.41(13) . . ?
Cl02 Bi01 Cl09 94.80(13) . 2_566 ?
Cl02 Bi01 Cl09 175.33(12) . . ?
Cl0O Bi02 Cl0D 178.60(15) . . ?
Cl0O Bi02 Cl0T 95.52(16) . . ?
Cl0O Bi02 Cl0W 94.74(15) . . ?
Cl0O Bi02 Cl1 91.58(16) . . ?
Cl0O Bi02 Cl 90.00(16) . . ?
Cl0T Bi02 Cl0D 85.78(13) . . ?
Cl0T Bi02 Cl0W 169.64(13) . . ?
Cl0T Bi02 Cl 92.21(13) . . ?
Cl0W Bi02 Cl0D 83.97(11) . . ?
Cl1 Bi02 Cl0D 88.89(14) . . ?
Cl1 Bi02 Cl0T 91.65(14) . . ?
Cl1 Bi02 Cl0W 86.70(13) . . ?
Cl1 Bi02 Cl 175.68(14) . . ?
Cl Bi02 Cl0D 89.45(13) . . ?
Cl Bi02 Cl0W 89.15(12) . . ?
Cl0D Bi03 Cl0W 85.10(12) . . ?
Cl0J Bi03 Cl0D 89.32(13) . . ?
Cl0J Bi03 Cl0W 89.43(12) . . ?
Cl0N Bi03 Cl0D 91.96(13) . . ?
Cl0N Bi03 Cl0J 89.07(14) . . ?
Cl0N Bi03 Cl0Q 93.13(13) . . ?
Cl0N Bi03 Cl0W 176.72(13) . . ?
Cl0N Bi03 Cl01 92.74(14) . . ?
Cl0Q Bi03 Cl0D 88.96(13) . . ?
Cl0Q Bi03 Cl0J 177.25(14) . . ?
Cl0Q Bi03 Cl0W 88.28(12) . . ?
Cl01 Bi03 Cl0D 175.03(14) . . ?
Cl01 Bi03 Cl0J 92.37(14) . . ?
Cl01 Bi03 Cl0Q 89.17(13) . . ?
Cl01 Bi03 Cl0W 90.24(13) . . ?
Bi01 Cl09 Bi01 95.87(11) 2_566 . ?
Bi03 Cl0D Bi02 94.78(12) . . ?
N02D C0I C01D 117.0(15) . . ?
N02N C0I C01D 123.9(16) . . ?
N02N C0I N02D 119.0(15) . . ?
H0KA N0K H0KB 106.7 . . ?
C1 N0K H0KA 111.9 . . ?
C1 N0K H0KB 112.9 . . ?
Bi02 Cl0W Bi03 96.08(11) . . ?
C01P C00X H00X 120.6 . . ?
C01P C00X N02D 118.7(19) . . ?
N02D C00X H00X 120.6 . . ?
C10 C014 H014 119.0 . . ?
C11 C014 H014 119.0 . . ?
C11 C014 C10 121.9(16) . . ?
H01A N01A H01B 120.0 . . ?
C01D N01A H01A 120.0 . . ?
C01D N01A H01B 120.0 . . ?
N01A C01D C0I 118.0(15) . . ?
C01O C01D C0I 115.8(17) . . ?
C01O C01D N01A 126.2(16) . . ?
C2 N01E H01E 119.5 . . ?
C2 N01E C21 121.1(19) . . ?
C21 N01E H01E 119.5 . . ?
C02J C01F N02L 126.0(19) . . ?
C02J C01F C24 117.8(18) . . ?
N02L C01F C24 116.0(18) . . ?
N0K C1 C21 113.2(19) . . ?
C3 C1 N0K 127(2) . . ?
C3 C1 C21 120.1(19) . . ?
C01D C01O H01O 117.9 . . ?
C01D C01O C01P 124.3(17) . . ?
C01P C01O H01O 117.9 . . ?
C00X C01P C01O 117.9(17) . . ?
C00X C01P Br4 121.0(16) . . ?
C01O C01P Br4 121.1(15) . . ?
H01C N01R H01D 106.0 . . ?
C12 N01R H01C 112.9 . . ?
C12 N01R H01D 111.8 . . ?
C9 N01S H01S 117.0 . . ?
C9 N01S C5 125.9(15) . . ?
C5 N01S H01S 117.0 . . ?
C1 C3 H3 120.3 . . ?
C1 C3 C14 119(2) . . ?
C14 C3 H3 120.3 . . ?
H02H N020 H02I 120.0 . . ?
C9 N020 H02H 120.0 . . ?
C9 N020 H02I 120.0 . . ?
C0I N02D H02D 116.8 . . ?
C00X N02D C0I 126.3(16) . . ?
C00X N02D H02D 116.8 . . ?
C01F C02J H02J 119.5 . . ?
C01F C02J C23 121.0(18) . . ?
C23 C02J H02J 119.5 . . ?
N1 C02K H02K 122.2 . . ?
C23 C02K H02K 122.2 . . ?
C23 C02K N1 115.5(17) . . ?
C01F N02L H02C 112.8 . . ?
C01F N02L H02E 111.8 . . ?
H02C N02L H02E 106.8 . . ?
C0I N02N H02A 118.3 . . ?
C0I N02N H02B 109.6 . . ?
H02A N02N H02B 100.9 . . ?
H02F N02R H02G 120.0 . . ?
C15 N02R H02F 120.0 . . ?
C15 N02R H02G 120.0 . . ?
N01E C2 H2 118.4 . . ?
N01E C2 C14 123.3(19) . . ?
C14 C2 H2 118.4 . . ?
C3 C14 Br3 119.5(17) . . ?
C3 C14 Br6 147.9(18) . . ?
C2 C14 C3 118(2) . . ?
C2 C14 Br3 122.0(15) . . ?
C2 C14 Br6 93.4(14) . . ?
C014 C10 Br1 120.8(12) . . ?
C18 C10 C014 120.2(16) . . ?
C18 C10 Br1 119.0(14) . . ?
H14A N14 H14B 107.3 . . ?
C24 N14 H14A 111.4 . . ?
C24 N14 H14B 108.6 . . ?
C02K N1 H1 116.3 . . ?
C02K N1 C24 127.3(17) . . ?
C24 N1 H1 116.3 . . ?
C02J C23 Br0P 119.1(14) . . ?
C02K C23 Br0P 118.4(14) . . ?
C02K C23 C02J 122.5(19) . . ?
N14 C24 C01F 126.0(17) . . ?
N14 C24 N1 118.2(18) . . ?
N1 C24 C01F 115.8(19) . . ?
C15 N8 H8 117.3 . . ?
C15 N8 C18 125.3(16) . . ?
C18 N8 H8 117.3 . . ?
N01S C9 C12 116.1(17) . . ?
N020 C9 N01S 119.3(16) . . ?
N020 C9 C12 124.7(18) . . ?
H10A N10 H10B 104.1 . . ?
C11 N10 H10A 114.3 . . ?
C11 N10 H10B 115.2 . . ?
C014 C11 N10 125.7(16) . . ?
C014 C11 C15 117.7(18) . . ?
N10 C11 C15 116.6(16) . . ?
N01R C12 C9 118.1(17) . . ?
N01R C12 C4 122.0(17) . . ?
C4 C12 C9 119.8(19) . . ?
N01S C5 H5 121.7 . . ?
C7 C5 N01S 116.7(17) . . ?
C7 C5 H5 121.7 . . ?
N02R C15 C11 123.2(18) . . ?
N8 C15 N02R 119.7(16) . . ?
N8 C15 C11 117.1(17) . . ?
C12 C4 H4 120.4 . . ?
C12 C4 C7 119.2(16) . . ?
C7 C4 H4 120.4 . . ?
C10 C18 N8 117.7(17) . . ?
C10 C18 H18 121.2 . . ?
N8 C18 H18 121.2 . . ?
N01E C21 C1 118(2) . . ?
N29 C21 N01E 114(2) . . ?
N29 C21 C1 128(2) . . ?
C21 N29 H29A 120.0 . . ?
C21 N29 H29B 120.0 . . ?
H29A N29 H29B 120.0 . . ?
C5 C7 Br2 119.2(14) . . ?
C5 C7 C4 122.3(16) . . ?
C4 C7 Br2 118.4(12) . . ?
C8 C13 H13 120.1 . . ?
N16 C13 H13 120.1 . . ?
N16 C13 C8 120(2) . . ?
C13 C8 Br7 120(2) . . ?
C13 C8 C17 120(2) . . ?
C17 C8 Br7 120(2) . . ?
C13 N16 H16 116.4 . . ?
C13 N16 C6 127(2) . . ?
C6 N16 H16 116.4 . . ?
C8 C17 H17 120.2 . . ?
C19 C17 C8 120(2) . . ?
C19 C17 H17 120.2 . . ?
H2A N2 H2B 120.0 . . ?
C6 N2 H2A 120.0 . . ?
C6 N2 H2B 120.0 . . ?
H3A N3 H3B 80.2 . . ?
C19 N3 H3A 134.4 . . ?
C19 N3 H3B 123.9 . . ?
N16 C6 C19 110(2) . . ?
N2 C6 N16 126(2) . . ?
N2 C6 C19 124(2) . . ?
C17 C19 C6 123(2) . . ?
N3 C19 C17 125(2) . . ?
N3 C19 C6 112(2) . . ?
H2AA N2A H2AB 120.0 . . ?
C6A N2A H2AA 120.0 . . ?
C6A N2A H2AB 120.0 . . ?
C13A C8A Br7A 117(2) . . ?
C13A C8A C17A 124(2) . . ?
C17A C8A Br7A 119(2) . . ?
C8A C13A H13A 122.0 . . ?
N16A C13A C8A 116(2) . . ?
N16A C13A H13A 122.0 . . ?
C8A C17A H17A 120.7 . . ?
C19A C17A C8A 119(3) . . ?
C19A C17A H17A 120.7 . . ?
C13A N16A H16A 116.0 . . ?
C13A N16A C6A 128(3) . . ?
C6A N16A H16A 116.0 . . ?
C17A C19A C6A 121(2) . . ?
N3A C19A C17A 124(3) . . ?
N3A C19A C6A 115(3) . . ?
N2A C6A N16A 123(3) . . ?
N2A C6A C19A 124(3) . . ?
N16A C6A C19A 112(2) . . ?
C19A N3A H3AA 116.3 . . ?
C19A N3A H3AB 108.9 . . ?
H3AA N3A H3AB 105.3 . . ?
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
Bi01 Cl05 2.721(4) . ?
Bi01 Cl07 2.574(4) . ?
Bi01 Cl08 2.669(4) . ?
Bi01 Cl09 2.952(4) . ?
Bi01 Cl09 2.867(4) 2_566 ?
Bi01 Cl02 2.571(4) . ?
Bi02 Cl0D 3.000(4) . ?
Bi02 Cl0O 2.536(4) . ?
Bi02 Cl0T 2.612(4) . ?
Bi02 Cl0W 2.845(4) . ?
Bi02 Cl1 2.602(4) . ?
Bi02 Cl 2.777(4) . ?
Bi03 Cl0D 2.843(4) . ?
Bi03 Cl0J 2.723(4) . ?
Bi03 Cl0N 2.591(4) . ?
Bi03 Cl0Q 2.619(4) . ?
Bi03 Cl0W 2.940(4) . ?
Bi03 Cl01 2.599(4) . ?
C0I C01D 1.43(2) . ?
C0I N02D 1.346(19) . ?
C0I N02N 1.328(18) . ?
N0K H0KA 0.8829 . ?
N0K H0KB 0.8819 . ?
N0K C1 1.39(2) . ?
Br0P C23 1.891(19) . ?
C00X H00X 0.9300 . ?
C00X C01P 1.32(2) . ?
C00X N02D 1.327(19) . ?
C014 H014 0.9300 . ?
C014 C10 1.38(2) . ?
C014 C11 1.36(2) . ?
N01A H01A 0.8600 . ?
N01A H01B 0.8600 . ?
N01A C01D 1.360(19) . ?
C01D C01O 1.34(2) . ?
N01E H01E 0.8600 . ?
N01E C2 1.34(2) . ?
N01E C21 1.35(2) . ?
C01F C02J 1.35(2) . ?
C01F N02L 1.35(2) . ?
C01F C24 1.44(2) . ?
C1 C3 1.34(2) . ?
C1 C21 1.47(3) . ?
C01O H01O 0.9300 . ?
C01O C01P 1.41(2) . ?
C01P Br4 1.850(17) . ?
N01R H01C 0.8961 . ?
N01R H01D 0.8947 . ?
N01R C12 1.34(2) . ?
N01S H01S 0.8600 . ?
N01S C9 1.34(2) . ?
N01S C5 1.367(18) . ?
C3 H3 0.9300 . ?
C3 C14 1.44(2) . ?
N020 H02H 0.8600 . ?
N020 H02I 0.8600 . ?
N020 C9 1.307(18) . ?
N02D H02D 0.8600 . ?
C02J H02J 0.9300 . ?
C02J C23 1.40(2) . ?
C02K H02K 0.9300 . ?
C02K N1 1.35(2) . ?
C02K C23 1.32(2) . ?
N02L H02C 0.8820 . ?
N02L H02E 0.8794 . ?
N02N H02A 0.9154 . ?
N02N H02B 0.8971 . ?
N02R H02F 0.8600 . ?
N02R H02G 0.8600 . ?
N02R C15 1.337(19) . ?
C2 H2 0.9300 . ?
C2 C14 1.35(2) . ?
C14 Br3 1.81(2) . ?
C14 Br6 2.16(2) . ?
Br1 C10 1.881(16) . ?
Br2 C7 1.900(16) . ?
Br7 C8 1.878(14) . ?
C10 C18 1.346(19) . ?
N14 H14A 0.8803 . ?
N14 H14B 0.8786 . ?
N14 C24 1.33(2) . ?
N1 H1 0.8600 . ?
N1 C24 1.35(2) . ?
N8 H8 0.8600 . ?
N8 C15 1.32(2) . ?
N8 C18 1.370(19) . ?
C9 C12 1.44(2) . ?
N10 H10A 0.9134 . ?
N10 H10B 0.9159 . ?
N10 C11 1.38(2) . ?
C11 C15 1.44(2) . ?
C12 C4 1.36(2) . ?
C5 H5 0.9300 . ?
C5 C7 1.343(19) . ?
C4 H4 0.9300 . ?
C4 C7 1.40(2) . ?
C18 H18 0.9300 . ?
C21 N29 1.26(2) . ?
N29 H29A 0.8600 . ?
N29 H29B 0.8600 . ?
C13 H13 0.9300 . ?
C13 C8 1.35(3) . ?
C13 N16 1.32(4) . ?
C8 C17 1.38(4) . ?
N16 H16 0.8600 . ?
N16 C6 1.43(4) . ?
C17 H17 0.9300 . ?
C17 C19 1.37(4) . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
N2 C6 1.31(3) . ?
N3 H3A 1.1865 . ?
N3 H3B 1.0556 . ?
N3 C19 1.36(3) . ?
C6 C19 1.465(18) . ?
N2A H2AA 0.8600 . ?
N2A H2AB 0.8600 . ?
N2A C6A 1.32(3) . ?
Br7A C8A 1.863(15) . ?
C8A C13A 1.36(3) . ?
C8A C17A 1.39(4) . ?
C13A H13A 0.9300 . ?
C13A N16A 1.32(4) . ?
C17A H17A 0.9300 . ?
C17A C19A 1.37(4) . ?
N16A H16A 0.8600 . ?
N16A C6A 1.42(4) . ?
C19A C6A 1.47(2) . ?
C19A N3A 1.35(3) . ?
N3A H3AA 0.8994 . ?
N3A H3AB 0.8880 . ?
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
C0I C01D C01O C01P 2(2) . . . . ?
N0K C1 C3 C14 177.8(16) . . . . ?
N0K C1 C21 N01E -176.9(15) . . . . ?
N0K C1 C21 N29 4(3) . . . . ?
C014 C10 C18 N8 -1(2) . . . . ?
C014 C11 C15 N02R -178.8(14) . . . . ?
C014 C11 C15 N8 1(2) . . . . ?
N01A C01D C01O C01P -178.5(15) . . . . ?
C01D C0I N02D C00X 0(2) . . . . ?
C01D C01O C01P C00X -2(3) . . . . ?
C01D C01O C01P Br4 179.4(12) . . . . ?
N01E C2 C14 C3 2(3) . . . . ?
N01E C2 C14 Br3 177.8(13) . . . . ?
N01E C2 C14 Br6 -173.0(15) . . . . ?
C01F C02J C23 Br0P -179.5(15) . . . . ?
C01F C02J C23 C02K 2(3) . . . . ?
C1 C3 C14 C2 -3(3) . . . . ?
C1 C3 C14 Br3 -178.9(13) . . . . ?
C1 C3 C14 Br6 167.6(18) . . . . ?
C01P C00X N02D C0I 0(3) . . . . ?
N01R C12 C4 C7 -179.2(14) . . . . ?
N01S C9 C12 N01R 179.1(13) . . . . ?
N01S C9 C12 C4 1(2) . . . . ?
N01S C5 C7 Br2 -179.8(10) . . . . ?
N01S C5 C7 C4 -2(2) . . . . ?
C3 C1 C21 N01E -1(3) . . . . ?
C3 C1 C21 N29 179.8(19) . . . . ?
N020 C9 C12 N01R -2(2) . . . . ?
N020 C9 C12 C4 -179.9(15) . . . . ?
N02D C0I C01D N01A 179.3(13) . . . . ?
N02D C0I C01D C01O -1(2) . . . . ?
N02D C00X C01P C01O 1(3) . . . . ?
N02D C00X C01P Br4 179.7(12) . . . . ?
C02J C01F C24 N14 179.3(19) . . . . ?
C02J C01F C24 N1 0(3) . . . . ?
C02K N1 C24 C01F -2(3) . . . . ?
C02K N1 C24 N14 178.8(18) . . . . ?
N02L C01F C02J C23 175.2(18) . . . . ?
N02L C01F C24 N14 4(3) . . . . ?
N02L C01F C24 N1 -175.9(16) . . . . ?
N02N C0I C01D N01A -3(2) . . . . ?
N02N C0I C01D C01O 177.2(14) . . . . ?
N02N C0I N02D C00X -178.0(15) . . . . ?
C2 N01E C21 C1 0(3) . . . . ?
C2 N01E C21 N29 179.3(17) . . . . ?
Br1 C10 C18 N8 179.9(11) . . . . ?
Br7 C8 C17 C19 179(3) . . . . ?
C10 C014 C11 N10 -177.6(15) . . . . ?
C10 C014 C11 C15 -1(2) . . . . ?
N1 C02K C23 Br0P 178.0(12) . . . . ?
N1 C02K C23 C02J -4(3) . . . . ?
C23 C02K N1 C24 4(3) . . . . ?
C24 C01F C02J C23 0(3) . . . . ?
C9 N01S C5 C7 2(2) . . . . ?
C9 C12 C4 C7 -1(2) . . . . ?
N10 C11 C15 N02R -1(2) . . . . ?
N10 C11 C15 N8 177.9(14) . . . . ?
C11 C014 C10 Br1 179.9(12) . . . . ?
C11 C014 C10 C18 1(2) . . . . ?
C12 C4 C7 Br2 179.4(11) . . . . ?
C12 C4 C7 C5 2(2) . . . . ?
C5 N01S C9 N020 179.3(13) . . . . ?
C5 N01S C9 C12 -2(2) . . . . ?
C15 N8 C18 C10 1(2) . . . . ?
C18 N8 C15 N02R 178.6(14) . . . . ?
C18 N8 C15 C11 -1(2) . . . . ?
C21 N01E C2 C14 -1(3) . . . . ?
C21 C1 C3 C14 2(3) . . . . ?
C13 C8 C17 C19 -1(5) . . . . ?
C13 N16 C6 N2 180(4) . . . . ?
C13 N16 C6 C19 -3(6) . . . . ?
C8 C13 N16 C6 5(6) . . . . ?
C8 C17 C19 N3 -178(3) . . . . ?
C8 C17 C19 C6 3(6) . . . . ?
N16 C13 C8 Br7 177(3) . . . . ?
N16 C13 C8 C17 -3(6) . . . . ?
N16 C6 C19 C17 -1(5) . . . . ?
N16 C6 C19 N3 180(3) . . . . ?
N2 C6 C19 C17 176(3) . . . . ?
N2 C6 C19 N3 -3(5) . . . . ?
Br7A C8A C13A N16A 174(3) . . . . ?
Br7A C8A C17A C19A -177(3) . . . . ?
C8A C13A N16A C6A 5(6) . . . . ?
C8A C17A C19A C6A 1(7) . . . . ?
C8A C17A C19A N3A 174(4) . . . . ?
C13A C8A C17A C19A 6(7) . . . . ?
C13A N16A C6A N2A 176(5) . . . . ?
C13A N16A C6A C19A 1(6) . . . . ?
C17A C8A C13A N16A -9(6) . . . . ?
C17A C19A C6A N2A -179(5) . . . . ?
C17A C19A C6A N16A -5(6) . . . . ?
N3A C19A C6A N2A 8(7) . . . . ?
N3A C19A C6A N16A -177(4) . . . . ?
