#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:24:52 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179109 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/71/4307168.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_4307168
loop_
_publ_author_name
'Glen P. A. Yap'
'Fernando Jove'
'Juan Urbano'
'Eleuterio Alvarez'
'Swiatoslaw Trofimenko'
'M. Mar Díaz-Requejo'
'Pedro J. Pérez'
_publ_section_title
;
Unusual Polybrominated Polypyrazolylborates and Their Copper(I)
Complexes: Synthesis, Characterization, and Catalytic Activity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              780
_journal_page_last               787
_journal_paper_doi               10.1021/ic061714z
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C33 H21 B Br3 Cl4 N6 Tl'
_chemical_formula_weight         1098.27
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.300(5)
_cell_angle_beta                 95.000(5)
_cell_angle_gamma                103.330(5)
_cell_formula_units_Z            2
_cell_length_a                   10.390(4)
_cell_length_b                   11.299(4)
_cell_length_c                   15.977(6)
_cell_measurement_reflns_used    1017
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     1785.9(12)
_computing_cell_refinement       'SHELXTL, Sheldrick (2001)'
_computing_data_collection       'SMART, Bruker (2002)'
_computing_data_reduction        'SHELXTL, Sheldrick (2001)'
_computing_molecular_graphics    'SHELXTL, Sheldrick (2001)'
_computing_publication_material  'SHELXTL, Sheldrick (2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 836.6
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_av_sigmaI/netI    0.0898
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17882
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.20
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    8.212
_exptl_absorpt_correction_T_max  0.3722
_exptl_absorpt_correction_T_min  0.2905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick (2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.042
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         3.945
_refine_diff_density_min         -2.236
_refine_diff_density_rms         0.442
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         8000
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0858
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1634P)²+9.1447P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2260
_refine_ls_wR_factor_ref         0.2284
_reflns_number_gt                7611
_reflns_number_total             8000
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061714zsi20060910_125331.cif
_cod_data_source_block           compound4_(local_labelling_jert041)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1785.9(11)
_cod_database_code               4307168
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tl Tl 0.00963(3) 0.10210(3) 0.283868(19) 0.01896(16) Uani 1 1 d . . .
B B 0.0143(10) -0.2278(9) 0.2394(6) 0.0148(17) Uani 1 1 d . . .
H1 H 0.028(11) -0.313(10) 0.236(7) 0.018 Uiso 1 1 d . . .
N1 N 0.0880(8) -0.0464(7) 0.1642(5) 0.0201(15) Uani 1 1 d . . .
N2 N 0.0929(7) -0.1621(7) 0.1761(5) 0.0192(14) Uani 1 1 d . . .
N3 N 0.1082(7) -0.0469(7) 0.3668(5) 0.0182(14) Uani 1 1 d . . .
N4 N 0.0839(7) -0.1679(7) 0.3326(5) 0.0171(14) Uani 1 1 d . . .
N5 N -0.1754(8) -0.1134(7) 0.2452(4) 0.0174(14) Uani 1 1 d . . .
N6 N -0.1333(7) -0.2203(7) 0.2307(5) 0.0169(14) Uani 1 1 d . . .
Br1 Br 0.34237(11) -0.13514(11) -0.00088(7) 0.0340(3) Uani 1 1 d . . .
Br2 Br 0.28972(10) -0.17275(9) 0.55706(6) 0.0260(2) Uani 1 1 d . . .
Br3 Br -0.52253(9) -0.37315(10) 0.15485(7) 0.0304(3) Uani 1 1 d . . .
Cl1 Cl 0.2069(3) 0.4717(2) -0.00134(16) 0.0346(6) Uani 1 1 d . . .
Cl2 Cl 0.3937(3) 0.4906(2) 0.63875(18) 0.0356(6) Uani 1 1 d . . .
Cl3 Cl -0.6340(2) 0.2259(2) 0.28710(16) 0.0276(5) Uani 1 1 d . . .
Cl4 Cl -0.1343(3) 0.3835(3) 0.1879(2) 0.0391(6) Uani 1 1 d . . .
C1 C 0.1696(9) -0.0184(9) 0.1058(5) 0.0201(17) Uani 1 1 d . . .
C2 C 0.2262(9) -0.1183(9) 0.0818(6) 0.0211(17) Uani 1 1 d . . .
C3 C 0.1741(9) -0.2083(9) 0.1273(5) 0.0210(17) Uani 1 1 d . . .
H3 H 0.1924 -0.2874 0.1243 0.025 Uiso 1 1 calc R . .
C4 C 0.1816(9) 0.0983(9) 0.0757(6) 0.0212(18) Uani 1 1 d . . .
C5 C 0.0661(9) 0.1468(9) 0.0684(6) 0.0227(18) Uani 1 1 d . . .
H5 H -0.0168 0.1016 0.0810 0.027 Uiso 1 1 calc R . .
C6 C 0.0752(10) 0.2597(9) 0.0430(6) 0.0236(19) Uani 1 1 d . . .
H6 H -0.0013 0.2919 0.0378 0.028 Uiso 1 1 calc R . .
C7 C 0.1965(10) 0.3254(9) 0.0253(6) 0.0228(18) Uani 1 1 d . . .
C8 C 0.3098(12) 0.2816(11) 0.0299(7) 0.034(2) Uani 1 1 d . . .
H8 H 0.3914 0.3279 0.0164 0.040 Uiso 1 1 calc R . .
C9 C 0.3016(10) 0.1675(10) 0.0548(6) 0.0244(19) Uani 1 1 d . . .
H9 H 0.3787 0.1358 0.0577 0.029 Uiso 1 1 calc R . .
C10 C 0.1817(8) -0.0287(9) 0.4431(5) 0.0174(16) Uani 1 1 d . . .
C11 C 0.2037(9) -0.1435(8) 0.4572(6) 0.0204(17) Uani 1 1 d . . .
C12 C 0.1430(9) -0.2270(8) 0.3870(5) 0.0179(16) Uani 1 1 d . . .
H12 H 0.1415 -0.3126 0.3771 0.022 Uiso 1 1 calc R . .
C13 C 0.2325(10) 0.0973(8) 0.4953(6) 0.0221(18) Uani 1 1 d . . .
C14 C 0.1460(9) 0.1689(9) 0.5230(6) 0.0223(18) Uani 1 1 d . . .
H14 H 0.0523 0.1357 0.5108 0.027 Uiso 1 1 calc R . .
C15 C 0.1973(10) 0.2884(9) 0.5685(6) 0.0243(18) Uani 1 1 d . . .
H15 H 0.1385 0.3372 0.5873 0.029 Uiso 1 1 calc R . .
C16 C 0.3321(10) 0.3362(9) 0.5864(6) 0.026(2) Uani 1 1 d . . .
C17 C 0.4215(10) 0.2669(10) 0.5613(8) 0.034(2) Uani 1 1 d . . .
H17 H 0.5150 0.3019 0.5734 0.041 Uiso 1 1 calc R . .
C18 C 0.3717(10) 0.1459(9) 0.5184(7) 0.027(2) Uani 1 1 d . . .
H18 H 0.4310 0.0953 0.5044 0.032 Uiso 1 1 calc R . .
C19 C -0.3082(8) -0.1467(7) 0.2262(5) 0.0125(14) Uani 1 1 d . . .
C20 C -0.3509(9) -0.2742(8) 0.1984(6) 0.0195(16) Uani 1 1 d . . .
C21 C -0.2376(9) -0.3185(8) 0.2019(5) 0.0180(16) Uani 1 1 d . . .
H21 H -0.2340 -0.4024 0.1869 0.022 Uiso 1 1 calc R . .
C22 C -0.3897(8) -0.0561(8) 0.2375(5) 0.0152(15) Uani 1 1 d . . .
C23 C -0.3482(9) 0.0607(9) 0.2158(5) 0.0201(17) Uani 1 1 d . . .
H23 H -0.2674 0.0810 0.1917 0.024 Uiso 1 1 calc R . .
C24 C -0.4234(9) 0.1469(9) 0.2290(6) 0.0229(18) Uani 1 1 d . . .
H24 H -0.3961 0.2251 0.2126 0.028 Uiso 1 1 calc R . .
C25 C -0.5396(8) 0.1171(8) 0.2668(5) 0.0172(16) Uani 1 1 d . . .
C26 C -0.5848(9) 0.0008(9) 0.2871(6) 0.0215(18) Uani 1 1 d . . .
H26 H -0.6666 -0.0199 0.3102 0.026 Uiso 1 1 calc R . .
C27 C -0.5089(8) -0.0843(9) 0.2731(6) 0.0202(17) Uani 1 1 d . . .
H27 H -0.5381 -0.1634 0.2880 0.024 Uiso 1 1 calc R . .
C28 C 0.1295(10) 0.4512(9) 0.2469(7) 0.028(2) Uani 1 1 d . . .
H28 H 0.1446 0.4579 0.1899 0.034 Uiso 1 1 calc R . .
C29 C 0.2353(12) 0.4718(9) 0.3105(7) 0.031(2) Uani 1 1 d . . .
H29 H 0.3243 0.4900 0.2972 0.037 Uiso 1 1 calc R . .
C30 C 0.2107(15) 0.4657(12) 0.3955(7) 0.041(3) Uani 1 1 d . . .
H30 H 0.2836 0.4824 0.4396 0.050 Uiso 1 1 calc R . .
C31 C 0.0851(16) 0.4364(12) 0.4146(8) 0.046(3) Uani 1 1 d . . .
H31 H 0.0707 0.4305 0.4719 0.056 Uiso 1 1 calc R . .
C32 C -0.0226(14) 0.4150(10) 0.3533(7) 0.038(3) Uani 1 1 d . . .
H32 H -0.1108 0.3968 0.3680 0.046 Uiso 1 1 calc R . .
C33 C -0.0001(11) 0.4204(9) 0.2681(7) 0.029(2) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 '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'
Tl Tl -2.8358 9.6688 '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
N3 Tl N1 75.4(2) . . ?
N3 Tl N5 75.4(2) . . ?
N1 Tl N5 71.7(2) . . ?
H1 B N2 110(6) . . ?
H1 B N6 115(6) . . ?
N2 B N6 112.1(7) . . ?
H1 B N4 100(6) . . ?
N2 B N4 108.8(7) . . ?
N6 B N4 110.0(7) . . ?
C1 N1 N2 106.3(7) . . ?
C1 N1 Tl 129.6(6) . . ?
N2 N1 Tl 119.6(5) . . ?
C3 N2 N1 112.0(8) . . ?
C3 N2 B 125.3(8) . . ?
N1 N2 B 122.7(7) . . ?
C10 N3 N4 107.4(7) . . ?
C10 N3 Tl 132.7(6) . . ?
N4 N3 Tl 120.0(5) . . ?
N3 N4 C12 109.7(7) . . ?
N3 N4 B 124.7(7) . . ?
C12 N4 B 125.2(7) . . ?
C19 N5 N6 106.4(7) . . ?
C19 N5 Tl 135.1(6) . . ?
N6 N5 Tl 118.1(5) . . ?
C21 N6 N5 110.5(7) . . ?
C21 N6 B 124.0(7) . . ?
N5 N6 B 125.3(7) . . ?
N1 C1 C2 108.6(8) . . ?
N1 C1 C4 119.9(8) . . ?
C2 C1 C4 131.4(9) . . ?
C3 C2 C1 106.8(8) . . ?
C3 C2 Br1 125.1(7) . . ?
C1 C2 Br1 128.0(7) . . ?
N2 C3 C2 106.3(9) . . ?
C9 C4 C5 118.0(9) . . ?
C9 C4 C1 123.4(9) . . ?
C5 C4 C1 118.5(8) . . ?
C6 C5 C4 120.0(9) . . ?
C5 C6 C7 119.6(9) . . ?
C8 C7 C6 122.5(9) . . ?
C8 C7 Cl1 118.9(8) . . ?
C6 C7 Cl1 118.5(8) . . ?
C7 C8 C9 118.4(10) . . ?
C8 C9 C4 121.4(10) . . ?
N3 C10 C11 108.7(8) . . ?
N3 C10 C13 120.8(8) . . ?
C11 C10 C13 130.4(8) . . ?
C12 C11 C10 106.0(8) . . ?
C12 C11 Br2 127.5(7) . . ?
C10 C11 Br2 126.4(7) . . ?
C11 C12 N4 108.3(8) . . ?
C14 C13 C18 119.2(9) . . ?
C14 C13 C10 121.4(8) . . ?
C18 C13 C10 119.4(9) . . ?
C15 C14 C13 119.8(9) . . ?
C16 C15 C14 120.2(10) . . ?
C15 C16 C17 121.6(9) . . ?
C15 C16 Cl2 119.1(8) . . ?
C17 C16 Cl2 119.2(7) . . ?
C16 C17 C18 118.7(9) . . ?
C17 C18 C13 120.2(9) . . ?
N5 C19 C20 109.8(8) . . ?
N5 C19 C22 122.0(7) . . ?
C20 C19 C22 128.2(7) . . ?
C21 C20 C19 106.3(8) . . ?
C21 C20 Br3 123.9(7) . . ?
C19 C20 Br3 129.6(7) . . ?
N6 C21 C20 107.1(8) . . ?
C27 C22 C23 118.7(8) . . ?
C27 C22 C19 120.1(8) . . ?
C23 C22 C19 121.1(8) . . ?
C24 C23 C22 120.9(8) . . ?
C23 C24 C25 119.0(8) . . ?
C26 C25 C24 121.3(8) . . ?
C26 C25 Cl3 118.8(7) . . ?
C24 C25 Cl3 119.9(7) . . ?
C25 C26 C27 118.9(8) . . ?
C26 C27 C22 121.2(8) . . ?
C29 C28 C33 118.7(10) . . ?
C28 C29 C30 119.7(11) . . ?
C31 C30 C29 120.6(12) . . ?
C30 C31 C32 121.5(10) . . ?
C31 C32 C33 118.8(12) . . ?
C28 C33 C32 120.7(11) . . ?
C28 C33 Cl4 119.5(8) . . ?
C32 C33 Cl4 119.8(9) . . ?
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
Tl N3 2.631(8) . ?
Tl N1 2.645(8) . ?
Tl N5 2.675(7) . ?
B H1 1.00(11) . ?
B N2 1.533(11) . ?
B N6 1.551(12) . ?
B N4 1.568(11) . ?
N1 C1 1.341(12) . ?
N1 N2 1.362(11) . ?
N2 C3 1.333(11) . ?
N3 C10 1.340(11) . ?
N3 N4 1.344(10) . ?
N4 C12 1.365(11) . ?
N5 C19 1.337(11) . ?
N5 N6 1.369(10) . ?
N6 C21 1.346(11) . ?
Br1 C2 1.881(9) . ?
Br2 C11 1.874(9) . ?
Br3 C20 1.878(9) . ?
Cl1 C7 1.755(10) . ?
Cl2 C16 1.753(10) . ?
Cl3 C25 1.750(9) . ?
Cl4 C33 1.733(12) . ?
C1 C2 1.405(13) . ?
C1 C4 1.458(13) . ?
C2 C3 1.381(13) . ?
C4 C9 1.409(12) . ?
C4 C5 1.433(13) . ?
C5 C6 1.385(13) . ?
C6 C7 1.384(13) . ?
C7 C8 1.379(16) . ?
C8 C9 1.396(15) . ?
C10 C11 1.416(13) . ?
C10 C13 1.481(13) . ?
C11 C12 1.344(12) . ?
C13 C14 1.395(14) . ?
C13 C18 1.416(13) . ?
C14 C15 1.385(13) . ?
C15 C16 1.366(14) . ?
C16 C17 1.392(16) . ?
C17 C18 1.383(14) . ?
C19 C20 1.391(11) . ?
C19 C22 1.471(11) . ?
C20 C21 1.381(12) . ?
C22 C27 1.400(12) . ?
C22 C23 1.399(12) . ?
C23 C24 1.384(13) . ?
C24 C25 1.394(13) . ?
C25 C26 1.390(13) . ?
C26 C27 1.381(13) . ?
C28 C29 1.380(15) . ?
C28 C33 1.397(14) . ?
C29 C30 1.414(15) . ?
C30 C31 1.34(2) . ?
C31 C32 1.37(2) . ?
C32 C33 1.410(15) . ?
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
N3 Tl N1 C1 -126.2(8) . . . . ?
N5 Tl N1 C1 154.7(8) . . . . ?
N3 Tl N1 N2 26.7(6) . . . . ?
N5 Tl N1 N2 -52.5(6) . . . . ?
C1 N1 N2 C3 -0.2(9) . . . . ?
Tl N1 N2 C3 -158.7(6) . . . . ?
C1 N1 N2 B 179.1(7) . . . . ?
Tl N1 N2 B 20.6(10) . . . . ?
H1 B N2 C3 -4(7) . . . . ?
N6 B N2 C3 -133.4(8) . . . . ?
N4 B N2 C3 104.7(9) . . . . ?
H1 B N2 N1 177(7) . . . . ?
N6 B N2 N1 47.4(10) . . . . ?
N4 B N2 N1 -74.6(10) . . . . ?
N1 Tl N3 C10 141.3(8) . . . . ?
N5 Tl N3 C10 -144.2(8) . . . . ?
N1 Tl N3 N4 -40.4(6) . . . . ?
N5 Tl N3 N4 34.1(6) . . . . ?
C10 N3 N4 C12 -0.5(9) . . . . ?
Tl N3 N4 C12 -179.2(5) . . . . ?
C10 N3 N4 B -173.2(7) . . . . ?
Tl N3 N4 B 8.1(10) . . . . ?
H1 B N4 N3 172(6) . . . . ?
N2 B N4 N3 56.5(10) . . . . ?
N6 B N4 N3 -66.7(10) . . . . ?
H1 B N4 C12 0(7) . . . . ?
N2 B N4 C12 -115.1(9) . . . . ?
N6 B N4 C12 121.7(8) . . . . ?
N3 Tl N5 C19 149.5(8) . . . . ?
N1 Tl N5 C19 -131.4(8) . . . . ?
N3 Tl N5 N6 -39.6(5) . . . . ?
N1 Tl N5 N6 39.5(5) . . . . ?
C19 N5 N6 C21 0.9(9) . . . . ?
Tl N5 N6 C21 -172.4(5) . . . . ?
C19 N5 N6 B 176.7(7) . . . . ?
Tl N5 N6 B 3.5(10) . . . . ?
H1 B N6 C21 -14(7) . . . . ?
N2 B N6 C21 112.4(9) . . . . ?
N4 B N6 C21 -126.3(8) . . . . ?
H1 B N6 N5 170(7) . . . . ?
N2 B N6 N5 -62.9(10) . . . . ?
N4 B N6 N5 58.3(10) . . . . ?
N2 N1 C1 C2 -0.4(9) . . . . ?
Tl N1 C1 C2 155.2(6) . . . . ?
N2 N1 C1 C4 177.0(7) . . . . ?
Tl N1 C1 C4 -27.5(11) . . . . ?
N1 C1 C2 C3 0.8(10) . . . . ?
C4 C1 C2 C3 -176.2(8) . . . . ?
N1 C1 C2 Br1 177.2(6) . . . . ?
C4 C1 C2 Br1 0.3(14) . . . . ?
N1 N2 C3 C2 0.7(9) . . . . ?
B N2 C3 C2 -178.6(8) . . . . ?
C1 C2 C3 N2 -0.8(9) . . . . ?
Br1 C2 C3 N2 -177.4(6) . . . . ?
N1 C1 C4 C9 144.6(9) . . . . ?
C2 C1 C4 C9 -38.7(14) . . . . ?
N1 C1 C4 C5 -34.2(12) . . . . ?
C2 C1 C4 C5 142.5(10) . . . . ?
C9 C4 C5 C6 -1.2(13) . . . . ?
C1 C4 C5 C6 177.6(8) . . . . ?
C4 C5 C6 C7 -0.4(13) . . . . ?
C5 C6 C7 C8 1.6(14) . . . . ?
C5 C6 C7 Cl1 -176.7(7) . . . . ?
C6 C7 C8 C9 -1.1(15) . . . . ?
Cl1 C7 C8 C9 177.2(7) . . . . ?
C7 C8 C9 C4 -0.6(15) . . . . ?
C5 C4 C9 C8 1.7(14) . . . . ?
C1 C4 C9 C8 -177.1(9) . . . . ?
N4 N3 C10 C11 -0.3(9) . . . . ?
Tl N3 C10 C11 178.2(6) . . . . ?
N4 N3 C10 C13 176.3(7) . . . . ?
Tl N3 C10 C13 -5.3(12) . . . . ?
N3 C10 C11 C12 0.9(10) . . . . ?
C13 C10 C11 C12 -175.2(9) . . . . ?
N3 C10 C11 Br2 -175.3(6) . . . . ?
C13 C10 C11 Br2 8.6(14) . . . . ?
C10 C11 C12 N4 -1.1(10) . . . . ?
Br2 C11 C12 N4 175.0(6) . . . . ?
N3 N4 C12 C11 1.0(10) . . . . ?
B N4 C12 C11 173.7(8) . . . . ?
N3 C10 C13 C14 60.0(12) . . . . ?
C11 C10 C13 C14 -124.4(10) . . . . ?
N3 C10 C13 C18 -120.7(10) . . . . ?
C11 C10 C13 C18 54.9(13) . . . . ?
C18 C13 C14 C15 3.6(14) . . . . ?
C10 C13 C14 C15 -177.2(8) . . . . ?
C13 C14 C15 C16 -0.1(14) . . . . ?
C14 C15 C16 C17 -1.2(15) . . . . ?
C14 C15 C16 Cl2 176.5(7) . . . . ?
C15 C16 C17 C18 -1.0(16) . . . . ?
Cl2 C16 C17 C18 -178.7(8) . . . . ?
C16 C17 C18 C13 4.5(16) . . . . ?
C14 C13 C18 C17 -5.8(15) . . . . ?
C10 C13 C18 C17 174.9(9) . . . . ?
N6 N5 C19 C20 -0.9(9) . . . . ?
Tl N5 C19 C20 170.7(6) . . . . ?
N6 N5 C19 C22 177.4(7) . . . . ?
Tl N5 C19 C22 -11.0(11) . . . . ?
N5 C19 C20 C21 0.6(9) . . . . ?
C22 C19 C20 C21 -177.6(8) . . . . ?
N5 C19 C20 Br3 -174.6(6) . . . . ?
C22 C19 C20 Br3 7.2(13) . . . . ?
N5 N6 C21 C20 -0.5(9) . . . . ?
B N6 C21 C20 -176.5(8) . . . . ?
C19 C20 C21 N6 0.0(9) . . . . ?
Br3 C20 C21 N6 175.5(6) . . . . ?
N5 C19 C22 C27 -137.0(8) . . . . ?
C20 C19 C22 C27 40.9(12) . . . . ?
N5 C19 C22 C23 40.9(11) . . . . ?
C20 C19 C22 C23 -141.2(9) . . . . ?
C27 C22 C23 C24 -0.1(13) . . . . ?
C19 C22 C23 C24 -178.0(8) . . . . ?
C22 C23 C24 C25 1.9(13) . . . . ?
C23 C24 C25 C26 -3.5(13) . . . . ?
C23 C24 C25 Cl3 178.2(7) . . . . ?
C24 C25 C26 C27 3.2(13) . . . . ?
Cl3 C25 C26 C27 -178.4(7) . . . . ?
C25 C26 C27 C22 -1.3(13) . . . . ?
C23 C22 C27 C26 -0.2(12) . . . . ?
C19 C22 C27 C26 177.8(8) . . . . ?
C33 C28 C29 C30 -2.3(15) . . . . ?
C28 C29 C30 C31 2.0(17) . . . . ?
C29 C30 C31 C32 -1.8(18) . . . . ?
C30 C31 C32 C33 1.9(17) . . . . ?
C29 C28 C33 C32 2.4(15) . . . . ?
C29 C28 C33 Cl4 -175.5(8) . . . . ?
C31 C32 C33 C28 -2.2(15) . . . . ?
C31 C32 C33 Cl4 175.7(8) . . . . ?
