#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:24:52 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179109 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/71/4307167.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_4307167
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            'C34 H21 B Br6 Cl3 N6 Tl'
_chemical_formula_weight         1314.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.843(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.062(7)
_cell_length_b                   12.861(7)
_cell_length_c                   23.588(13)
_cell_measurement_reflns_used    1017
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.38
_cell_measurement_theta_min      2.90
_cell_volume                     3948(4)
_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 0.786
_diffrn_measured_fraction_theta_max 0.786
_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  0.0804
_diffrn_reflns_av_sigmaI/netI    0.1503
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            12568
_diffrn_reflns_theta_full        28.24
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         1.56
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    10.400
_exptl_absorpt_correction_T_max  0.6244
_exptl_absorpt_correction_T_min  0.2302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick (2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.211
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             2456
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.885
_refine_diff_density_min         -4.778
_refine_diff_density_rms         0.388
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         7685
_refine_ls_number_restraints     423
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1281
_refine_ls_R_factor_gt           0.0826
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2013
_refine_ls_wR_factor_ref         0.2274
_reflns_number_gt                4797
_reflns_number_total             7685
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061714zsi20060910_125315.cif
_cod_data_source_block           compound3_(local_labelling_jert042)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_database_code               4307167
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.26142(4) 0.63445(5) 0.08647(3) 0.0247(2) Uani 1 1 d U . .
B B 0.2592(11) 0.3428(14) 0.0726(7) 0.019(3) Uani 1 1 d U . .
H1 H 0.266(10) 0.259(12) 0.069(6) 0.023 Uiso 1 1 d . . .
N1 N 0.3934(8) 0.4857(9) 0.0719(5) 0.016(2) Uani 1 1 d U . .
N2 N 0.3711(8) 0.3820(9) 0.0721(5) 0.017(2) Uani 1 1 d U . .
N3 N 0.2246(8) 0.4710(9) 0.1514(5) 0.022(2) Uani 1 1 d U . .
N4 N 0.2165(8) 0.3698(9) 0.1293(6) 0.022(2) Uani 1 1 d U . .
N5 N 0.1662(7) 0.4941(8) 0.0225(5) 0.016(2) Uani 1 1 d U . .
N6 N 0.1915(7) 0.3911(9) 0.0220(5) 0.017(2) Uani 1 1 d U . .
Br1 Br 0.56062(10) 0.61910(11) 0.07376(7) 0.0249(4) Uani 1 1 d U . .
Br2 Br 0.67760(9) 0.36129(12) 0.07289(8) 0.0300(4) Uani 1 1 d U . .
Br3 Br 0.16650(12) 0.58455(13) 0.24354(8) 0.0329(4) Uani 1 1 d U . .
Br4 Br 0.06391(13) 0.32713(14) 0.26901(8) 0.0370(4) Uani 1 1 d U . .
Br5 Br 0.06851(9) 0.64400(11) -0.04782(7) 0.0255(4) Uani 1 1 d U . .
Br6 Br 0.03513(12) 0.40523(13) -0.13157(7) 0.0323(4) Uani 1 1 d U . .
Cl1 Cl 0.4693(3) -0.1377(3) 0.0971(2) 0.0392(11) Uani 1 1 d U . .
Cl2 Cl 0.0919(3) -0.1450(3) 0.1201(2) 0.0343(10) Uani 1 1 d U . .
Cl3 Cl 0.2235(3) -0.1044(3) -0.0750(2) 0.0417(11) Uani 1 1 d U . .
C1 C 0.4956(9) 0.4910(11) 0.0731(6) 0.017(3) Uani 1 1 d U . .
C2 C 0.5388(10) 0.3951(11) 0.0752(7) 0.024(3) Uani 1 1 d U . .
C3 C 0.4574(9) 0.3239(11) 0.0743(6) 0.017(3) Uani 1 1 d U . .
C4 C 0.4620(9) 0.2102(11) 0.0775(6) 0.016(3) Uani 1 1 d U . .
C5 C 0.5149(10) 0.1655(11) 0.1257(6) 0.021(3) Uani 1 1 d U . .
H5 H 0.5497 0.2087 0.1538 0.025 Uiso 1 1 calc R . .
C6 C 0.5164(10) 0.0592(12) 0.1324(7) 0.024(3) Uani 1 1 d U . .
H6 H 0.5506 0.0283 0.1653 0.029 Uiso 1 1 calc R . .
C7 C 0.4670(11) -0.0019(11) 0.0900(7) 0.026(3) Uani 1 1 d U . .
C8 C 0.4165(10) 0.0406(11) 0.0418(7) 0.024(3) Uani 1 1 d U . .
H8 H 0.3841 -0.0027 0.0130 0.028 Uiso 1 1 calc R . .
C9 C 0.4142(10) 0.1454(11) 0.0365(7) 0.023(3) Uani 1 1 d U . .
H9 H 0.3787 0.1754 0.0037 0.027 Uiso 1 1 calc R . .
C10 C 0.1752(10) 0.4677(12) 0.1989(7) 0.025(3) Uani 1 1 d U . .
C11 C 0.1361(10) 0.3689(12) 0.2084(6) 0.021(3) Uani 1 1 d U . .
C12 C 0.1644(10) 0.3084(12) 0.1653(7) 0.022(3) Uani 1 1 d U . .
C13 C 0.1491(9) 0.1957(11) 0.1539(6) 0.018(3) Uani 1 1 d U . .
C14 C 0.0505(10) 0.1540(11) 0.1504(7) 0.025(3) Uani 1 1 d U . .
H14 H -0.0058 0.1994 0.1543 0.029 Uiso 1 1 calc R . .
C15 C 0.0311(10) 0.0516(12) 0.1417(7) 0.027(3) Uani 1 1 d U . .
H15 H -0.0370 0.0251 0.1399 0.032 Uiso 1 1 calc R . .
C16 C 0.1139(10) -0.0132(12) 0.1355(8) 0.030(4) Uani 1 1 d U . .
C17 C 0.2131(10) 0.0190(11) 0.1387(7) 0.023(3) Uani 1 1 d U . .
H17 H 0.2676 -0.0280 0.1335 0.028 Uiso 1 1 calc R . .
C18 C 0.2323(10) 0.1284(11) 0.1505(6) 0.020(3) Uani 1 1 d U . .
H18 H 0.3006 0.1540 0.1559 0.024 Uiso 1 1 calc R . .
C19 C 0.1157(9) 0.5130(11) -0.0272(7) 0.021(3) Uani 1 1 d U . .
C20 C 0.1054(9) 0.4216(11) -0.0600(7) 0.020(3) Uani 1 1 d U . .
C21 C 0.1553(9) 0.3447(11) -0.0268(6) 0.016(2) Uani 1 1 d U . .
C22 C 0.1676(9) 0.2332(11) -0.0396(6) 0.018(3) Uani 1 1 d U . .
C23 C 0.2151(10) 0.2030(12) -0.0861(7) 0.025(3) Uani 1 1 d U . .
H23 H 0.2364 0.2543 -0.1116 0.030 Uiso 1 1 calc R . .
C24 C 0.2331(10) 0.0989(12) -0.0972(6) 0.022(3) Uani 1 1 d U . .
H24 H 0.2688 0.0781 -0.1288 0.026 Uiso 1 1 calc R . .
C25 C 0.1986(10) 0.0295(12) -0.0618(7) 0.023(3) Uani 1 1 d U . .
C26 C 0.1465(11) 0.0511(12) -0.0170(7) 0.028(3) Uani 1 1 d U . .
H26 H 0.1208 -0.0024 0.0056 0.034 Uiso 1 1 calc R . .
C27 C 0.1311(10) 0.1590(11) -0.0044(7) 0.020(3) Uani 1 1 d U . .
H27 H 0.0964 0.1788 0.0277 0.024 Uiso 1 1 calc R . .
C28 C 0.491(3) 0.407(3) 0.2257(14) 0.116(9) Uani 1 1 d U . .
H28A H 0.4598 0.4671 0.2086 0.139 Uiso 1 1 calc R . .
C29 C 0.428(2) 0.327(3) 0.2443(12) 0.097(8) Uani 1 1 d U . .
H29A H 0.3552 0.3335 0.2399 0.116 Uiso 1 1 calc R . .
C30 C 0.470(2) 0.243(3) 0.2674(11) 0.096(7) Uani 1 1 d U . .
H30A H 0.4286 0.1891 0.2810 0.116 Uiso 1 1 calc R . .
C31 C 0.577(2) 0.236(2) 0.2715(11) 0.098(7) Uani 1 1 d U . .
H31A H 0.6088 0.1729 0.2843 0.118 Uiso 1 1 calc R . .
C32 C 0.635(2) 0.316(3) 0.2579(13) 0.103(8) Uani 1 1 d U . .
H32A H 0.7073 0.3122 0.2671 0.124 Uiso 1 1 calc R . .
C33 C 0.596(3) 0.398(3) 0.2321(15) 0.120(8) Uani 1 1 d U . .
C34 C 0.689(4) 0.463(4) 0.2209(18) 0.230(19) Uani 1 1 d U . .
H34A H 0.7516 0.4221 0.2298 0.345 Uiso 1 1 calc R . .
H34B H 0.6913 0.5255 0.2449 0.345 Uiso 1 1 calc R . .
H34C H 0.6846 0.4838 0.1808 0.345 Uiso 1 1 calc R . .
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
N5 Tl N1 72.8(3) . . ?
N5 Tl N3 71.7(4) . . ?
N1 Tl N3 69.7(3) . . ?
H1 B N4 109(8) . . ?
H1 B N2 104(7) . . ?
N4 B N2 110.3(12) . . ?
H1 B N6 113(8) . . ?
N4 B N6 110.8(11) . . ?
N2 B N6 109.9(12) . . ?
C1 N1 N2 105.3(11) . . ?
C1 N1 Tl 128.9(9) . . ?
N2 N1 Tl 124.7(7) . . ?
C3 N2 N1 111.2(10) . . ?
C3 N2 B 127.3(12) . . ?
N1 N2 B 121.4(11) . . ?
C10 N3 N4 104.8(11) . . ?
C10 N3 Tl 128.9(10) . . ?
N4 N3 Tl 122.0(9) . . ?
C12 N4 N3 109.2(12) . . ?
C12 N4 B 129.9(13) . . ?
N3 N4 B 120.8(11) . . ?
C19 N5 N6 105.9(12) . . ?
C19 N5 Tl 124.6(9) . . ?
N6 N5 Tl 125.0(8) . . ?
C21 N6 N5 111.7(12) . . ?
C21 N6 B 128.0(12) . . ?
N5 N6 B 120.2(12) . . ?
N1 C1 C2 111.5(12) . . ?
N1 C1 Br1 120.1(10) . . ?
C2 C1 Br1 128.3(10) . . ?
C1 C2 C3 106.3(11) . . ?
C1 C2 Br2 127.7(10) . . ?
C3 C2 Br2 125.7(11) . . ?
N2 C3 C2 105.6(12) . . ?
N2 C3 C4 125.8(11) . . ?
C2 C3 C4 128.6(11) . . ?
C9 C4 C5 118.8(13) . . ?
C9 C4 C3 123.3(13) . . ?
C5 C4 C3 117.8(13) . . ?
C6 C5 C4 120.0(14) . . ?
C5 C6 C7 118.7(15) . . ?
C8 C7 C6 122.1(14) . . ?
C8 C7 Cl1 118.4(13) . . ?
C6 C7 Cl1 119.5(13) . . ?
C9 C8 C7 118.4(15) . . ?
C8 C9 C4 122.0(15) . . ?
N3 C10 C11 111.8(13) . . ?
N3 C10 Br3 120.6(11) . . ?
C11 C10 Br3 127.6(11) . . ?
C12 C11 C10 106.0(13) . . ?
C12 C11 Br4 126.8(12) . . ?
C10 C11 Br4 127.2(11) . . ?
C11 C12 N4 108.2(14) . . ?
C11 C12 C13 130.8(14) . . ?
N4 C12 C13 121.0(13) . . ?
C14 C13 C18 118.6(13) . . ?
C14 C13 C12 119.8(12) . . ?
C18 C13 C12 121.5(12) . . ?
C15 C14 C13 123.0(13) . . ?
C14 C15 C16 117.6(13) . . ?
C17 C16 C15 124.2(15) . . ?
C17 C16 Cl2 116.5(11) . . ?
C15 C16 Cl2 119.2(11) . . ?
C16 C17 C18 117.1(13) . . ?
C13 C18 C17 119.3(12) . . ?
N5 C19 C20 110.6(13) . . ?
N5 C19 Br5 122.2(11) . . ?
C20 C19 Br5 127.1(12) . . ?
C21 C20 C19 105.5(13) . . ?
C21 C20 Br6 126.9(11) . . ?
C19 C20 Br6 127.5(11) . . ?
N6 C21 C20 106.2(12) . . ?
N6 C21 C22 124.6(13) . . ?
C20 C21 C22 129.1(13) . . ?
C23 C22 C27 119.5(14) . . ?
C23 C22 C21 120.4(13) . . ?
C27 C22 C21 120.1(13) . . ?
C22 C23 C24 121.5(15) . . ?
C25 C24 C23 117.3(14) . . ?
C24 C25 C26 125.5(15) . . ?
C24 C25 Cl3 117.6(12) . . ?
C26 C25 Cl3 116.9(13) . . ?
C25 C26 C27 117.1(15) . . ?
C22 C27 C26 118.9(14) . . ?
C33 C28 C29 121(3) . . ?
C30 C29 C28 120(3) . . ?
C29 C30 C31 118(3) . . ?
C32 C31 C30 122(3) . . ?
C33 C32 C31 122(3) . . ?
C32 C33 C28 118(4) . . ?
C32 C33 C34 104(4) . . ?
C28 C33 C34 139(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
Tl N5 2.600(11) . ?
Tl N1 2.618(11) . ?
Tl N3 2.669(12) . ?
B H1 1.09(15) . ?
B N4 1.53(2) . ?
B N2 1.547(17) . ?
B N6 1.55(2) . ?
N1 C1 1.335(15) . ?
N1 N2 1.365(15) . ?
N2 C3 1.350(16) . ?
N3 C10 1.340(18) . ?
N3 N4 1.402(17) . ?
N4 C12 1.378(18) . ?
N5 C19 1.318(18) . ?
N5 N6 1.366(15) . ?
N6 C21 1.348(18) . ?
Br1 C1 1.853(13) . ?
Br2 C2 1.870(13) . ?
Br3 C10 1.843(15) . ?
Br4 C11 1.857(15) . ?
Br5 C19 1.845(14) . ?
Br6 C20 1.865(15) . ?
Cl1 C7 1.754(15) . ?
Cl2 C16 1.753(16) . ?
Cl3 C25 1.784(15) . ?
C1 C2 1.355(19) . ?
C2 C3 1.402(18) . ?
C3 C4 1.465(19) . ?
C4 C9 1.39(2) . ?
C4 C5 1.40(2) . ?
C5 C6 1.38(2) . ?
C6 C7 1.39(2) . ?
C7 C8 1.38(2) . ?
C8 C9 1.35(2) . ?
C10 C11 1.39(2) . ?
C11 C12 1.36(2) . ?
C12 C13 1.48(2) . ?
C13 C14 1.391(18) . ?
C13 C18 1.396(17) . ?
C14 C15 1.35(2) . ?
C15 C16 1.383(19) . ?
C16 C17 1.355(18) . ?
C17 C18 1.45(2) . ?
C19 C20 1.41(2) . ?
C20 C21 1.39(2) . ?
C21 C22 1.477(19) . ?
C22 C23 1.363(19) . ?
C22 C27 1.375(19) . ?
C23 C24 1.39(2) . ?
C24 C25 1.33(2) . ?
C25 C26 1.33(2) . ?
C26 C27 1.44(2) . ?
C28 C33 1.37(5) . ?
C28 C29 1.41(4) . ?
C29 C30 1.30(4) . ?
C30 C31 1.40(4) . ?
C31 C32 1.33(4) . ?
C32 C33 1.31(5) . ?
C33 C34 1.52(5) . ?
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
N5 Tl N1 C1 153.1(13) . . . . ?
N3 Tl N1 C1 -130.6(13) . . . . ?
N5 Tl N1 N2 -40.3(10) . . . . ?
N3 Tl N1 N2 36.0(10) . . . . ?
C1 N1 N2 C3 0.8(16) . . . . ?
Tl N1 N2 C3 -168.5(9) . . . . ?
C1 N1 N2 B 178.3(12) . . . . ?
Tl N1 N2 B 9.0(17) . . . . ?
H1 B N2 C3 -7(8) . . . . ?
N4 B N2 C3 109.4(16) . . . . ?
N6 B N2 C3 -128.2(15) . . . . ?
H1 B N2 N1 176(8) . . . . ?
N4 B N2 N1 -67.7(17) . . . . ?
N6 B N2 N1 54.7(17) . . . . ?
N5 Tl N3 C10 -124.6(12) . . . . ?
N1 Tl N3 C10 157.4(12) . . . . ?
N5 Tl N3 N4 28.1(9) . . . . ?
N1 Tl N3 N4 -49.8(9) . . . . ?
C10 N3 N4 C12 -1.5(14) . . . . ?
Tl N3 N4 C12 -159.8(9) . . . . ?
C10 N3 N4 B 176.8(12) . . . . ?
Tl N3 N4 B 18.4(15) . . . . ?
H1 B N4 C12 -19(8) . . . . ?
N2 B N4 C12 -132.2(14) . . . . ?
N6 B N4 C12 105.8(17) . . . . ?
H1 B N4 N3 163(8) . . . . ?
N2 B N4 N3 49.9(17) . . . . ?
N6 B N4 N3 -72.1(16) . . . . ?
N1 Tl N5 C19 -126.7(10) . . . . ?
N3 Tl N5 C19 159.6(10) . . . . ?
N1 Tl N5 N6 26.0(9) . . . . ?
N3 Tl N5 N6 -47.7(9) . . . . ?
C19 N5 N6 C21 -1.4(13) . . . . ?
Tl N5 N6 C21 -158.4(8) . . . . ?
C19 N5 N6 B 175.5(11) . . . . ?
Tl N5 N6 B 18.5(14) . . . . ?
H1 B N6 C21 -11(8) . . . . ?
N4 B N6 C21 -132.9(13) . . . . ?
N2 B N6 C21 104.9(15) . . . . ?
H1 B N6 N5 173(8) . . . . ?
N4 B N6 N5 50.7(16) . . . . ?
N2 B N6 N5 -71.4(15) . . . . ?
N2 N1 C1 C2 -1.2(17) . . . . ?
Tl N1 C1 C2 167.5(10) . . . . ?
N2 N1 C1 Br1 -179.6(9) . . . . ?
Tl N1 C1 Br1 -10.9(17) . . . . ?
N1 C1 C2 C3 1.1(19) . . . . ?
Br1 C1 C2 C3 179.3(11) . . . . ?
N1 C1 C2 Br2 175.7(11) . . . . ?
Br1 C1 C2 Br2 -6(2) . . . . ?
N1 N2 C3 C2 -0.2(17) . . . . ?
B N2 C3 C2 -177.5(14) . . . . ?
N1 N2 C3 C4 177.3(14) . . . . ?
B N2 C3 C4 0(2) . . . . ?
C1 C2 C3 N2 -0.5(17) . . . . ?
Br2 C2 C3 N2 -175.3(12) . . . . ?
C1 C2 C3 C4 -177.9(15) . . . . ?
Br2 C2 C3 C4 7(2) . . . . ?
N2 C3 C4 C9 60(2) . . . . ?
C2 C3 C4 C9 -123.3(17) . . . . ?
N2 C3 C4 C5 -118.0(15) . . . . ?
C2 C3 C4 C5 59(2) . . . . ?
C9 C4 C5 C6 -1.7(19) . . . . ?
C3 C4 C5 C6 176.3(11) . . . . ?
C4 C5 C6 C7 1.6(19) . . . . ?
C5 C6 C7 C8 0(2) . . . . ?
C5 C6 C7 Cl1 179.2(10) . . . . ?
C6 C7 C8 C9 -1(2) . . . . ?
Cl1 C7 C8 C9 179.5(10) . . . . ?
C7 C8 C9 C4 1(2) . . . . ?
C5 C4 C9 C8 0(2) . . . . ?
C3 C4 C9 C8 -177.4(12) . . . . ?
N4 N3 C10 C11 0.2(16) . . . . ?
Tl N3 C10 C11 156.5(10) . . . . ?
N4 N3 C10 Br3 179.4(9) . . . . ?
Tl N3 C10 Br3 -24.3(17) . . . . ?
N3 C10 C11 C12 1.1(17) . . . . ?
Br3 C10 C11 C12 -178.0(11) . . . . ?
N3 C10 C11 Br4 179.1(10) . . . . ?
Br3 C10 C11 Br4 0(2) . . . . ?
C10 C11 C12 N4 -2.0(16) . . . . ?
Br4 C11 C12 N4 180.0(10) . . . . ?
C10 C11 C12 C13 177.0(14) . . . . ?
Br4 C11 C12 C13 -1(2) . . . . ?
N3 N4 C12 C11 2.2(15) . . . . ?
B N4 C12 C11 -175.8(13) . . . . ?
N3 N4 C12 C13 -176.9(12) . . . . ?
B N4 C12 C13 5(2) . . . . ?
C11 C12 C13 C14 56(2) . . . . ?
N4 C12 C13 C14 -125.3(15) . . . . ?
C11 C12 C13 C18 -119.8(17) . . . . ?
N4 C12 C13 C18 59(2) . . . . ?
C18 C13 C14 C15 -3(2) . . . . ?
C12 C13 C14 C15 -178.2(15) . . . . ?
C13 C14 C15 C16 -1(3) . . . . ?
C14 C15 C16 C17 1(3) . . . . ?
C14 C15 C16 Cl2 -176.4(13) . . . . ?
C15 C16 C17 C18 1(3) . . . . ?
Cl2 C16 C17 C18 179.0(12) . . . . ?
C14 C13 C18 C17 5(2) . . . . ?
C12 C13 C18 C17 -179.3(14) . . . . ?
C16 C17 C18 C13 -4(2) . . . . ?
N6 N5 C19 C20 1.4(14) . . . . ?
Tl N5 C19 C20 158.5(8) . . . . ?
N6 N5 C19 Br5 -178.0(8) . . . . ?
Tl N5 C19 Br5 -21.0(15) . . . . ?
N5 C19 C20 C21 -1.0(15) . . . . ?
Br5 C19 C20 C21 178.5(10) . . . . ?
N5 C19 C20 Br6 176.7(9) . . . . ?
Br5 C19 C20 Br6 -3.8(19) . . . . ?
N5 N6 C21 C20 0.9(14) . . . . ?
B N6 C21 C20 -175.8(11) . . . . ?
N5 N6 C21 C22 -178.3(11) . . . . ?
B N6 C21 C22 5(2) . . . . ?
C19 C20 C21 N6 0.0(14) . . . . ?
Br6 C20 C21 N6 -177.7(9) . . . . ?
C19 C20 C21 C22 179.1(12) . . . . ?
Br6 C20 C21 C22 1(2) . . . . ?
N6 C21 C22 C23 -122.1(15) . . . . ?
C20 C21 C22 C23 58.9(19) . . . . ?
N6 C21 C22 C27 57.8(18) . . . . ?
C20 C21 C22 C27 -121.2(16) . . . . ?
C27 C22 C23 C24 -4(2) . . . . ?
C21 C22 C23 C24 176.1(12) . . . . ?
C22 C23 C24 C25 3(2) . . . . ?
C23 C24 C25 C26 1(2) . . . . ?
C23 C24 C25 Cl3 -178.9(10) . . . . ?
C24 C25 C26 C27 -3(2) . . . . ?
Cl3 C25 C26 C27 176.7(11) . . . . ?
C23 C22 C27 C26 2(2) . . . . ?
C21 C22 C27 C26 -178.4(12) . . . . ?
C25 C26 C27 C22 2(2) . . . . ?
C33 C28 C29 C30 -1(5) . . . . ?
C28 C29 C30 C31 -2(4) . . . . ?
C29 C30 C31 C32 7(4) . . . . ?
C30 C31 C32 C33 -10(5) . . . . ?
C31 C32 C33 C28 8(5) . . . . ?
C31 C32 C33 C34 -175(3) . . . . ?
C29 C28 C33 C32 -2(5) . . . . ?
C29 C28 C33 C34 -177(4) . . . . ?
