#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/42/7054256.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_7054256
loop_
_publ_author_name
'Muñoz, Bianca K.'
'Ojo, Wilfried-Solo'
'Jacob, Kane'
'Romero, Nuria'
'Vendier, Laure'
'Despagnet-Ayoub, Emmanuelle'
'Etienne, Michel'
_publ_section_title
;
 Perfluorinated 1H-indazoles and hydrotris(indazol-1-yl)borates.
 Supramolecular organization and a new synthetic procedure to form
 scorpionate ligands
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2451
_journal_paper_doi               10.1039/c4nj00136b
_journal_volume                  38
_journal_year                    2014
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         '2(C30 H B F33 N6 Tl), C H2 Cl2 '
_chemical_formula_sum            'C61 H4 B2 Cl2 F66 N12 Tl2'
_chemical_formula_weight         2660.04
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                97.161(4)
_cell_angle_beta                 114.950(4)
_cell_angle_gamma                111.090(4)
_cell_formula_units_Z            1
_cell_length_a                   12.7490(12)
_cell_length_b                   13.0300(11)
_cell_length_c                   14.4090(13)
_cell_measurement_reflns_used    8834
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      22.82
_cell_measurement_theta_min      2.79
_cell_measurement_wavelength     0.71073
_cell_volume                     1913.7(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       ω-φ
_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  0.0465
_diffrn_reflns_av_unetI/netI     0.0602
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28371
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.65
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.489
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1254
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.887
_refine_diff_density_min         -1.458
_refine_diff_density_rms         0.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         7287
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.038
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0656P)²+0.3029P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.1252
_reflns_number_gt                5562
_reflns_number_total             7287
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c4nj00136b1.cif
_cod_data_source_block           8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_database_code               7054256
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_group
C1 C 0.1963(12) 0.2735(9) 0.2368(9) 0.068(3) Uani 1 1 d . .
C2 C 0.2890(9) 0.4032(7) 0.2756(7) 0.043(2) Uani 1 1 d . .
C3 C 0.3543(8) 0.4402(6) 0.2100(6) 0.0366(19) Uani 1 1 d . .
C4 C 0.4599(7) 0.5644(6) 0.2589(6) 0.0295(16) Uani 1 1 d . .
C5 C 0.5935(7) 0.6111(6) 0.3381(6) 0.0285(16) Uani 1 1 d . .
C6 C 0.6457(7) 0.7308(6) 0.3490(5) 0.0262(15) Uani 1 1 d . .
C7 C 0.7793(7) 0.8060(7) 0.4212(6) 0.0355(18) Uani 1 1 d . .
C8 C 0.8539(8) 0.7604(9) 0.4805(7) 0.048(2) Uani 1 1 d . .
C9 C 0.8023(9) 0.6417(9) 0.4704(7) 0.051(2) Uani 1 1 d . .
C10 C 0.6743(9) 0.5666(7) 0.4007(7) 0.042(2) Uani 1 1 d . .
C11 C 0.0867(8) 0.5121(7) -0.2998(7) 0.044(2) Uani 1 1 d . .
C12 C 0.2073(7) 0.5866(7) -0.1894(6) 0.0353(18) Uani 1 1 d . .
C13 C 0.2265(7) 0.7079(6) -0.1368(6) 0.0329(18) Uani 1 1 d . .
C14 C 0.3554(7) 0.7793(6) -0.0370(5) 0.0270(16) Uani 1 1 d . .
C15 C 0.4765(7) 0.8502(6) -0.0271(5) 0.0255(15) Uani 1 1 d . .
C16 C 0.5663(7) 0.8932(5) 0.0853(5) 0.0222(14) Uani 1 1 d . .
C17 C 0.6980(7) 0.9673(6) 0.1261(6) 0.0272(16) Uani 1 1 d . .
C18 C 0.7360(8) 0.9959(7) 0.0550(7) 0.0363(19) Uani 1 1 d . .
C19 C 0.6474(8) 0.9536(7) -0.0573(7) 0.0363(19) Uani 1 1 d . .
C20 C 0.5204(8) 0.8814(6) -0.0977(6) 0.0360(19) Uani 1 1 d . .
C21 C -0.0687(8) 0.8126(8) 0.1613(9) 0.052(3) Uani 1 1 d . .
C22 C 0.0741(7) 0.8634(6) 0.1901(6) 0.0337(18) Uani 1 1 d . .
C23 C 0.1669(7) 0.8419(6) 0.2854(6) 0.0319(17) Uani 1 1 d . .
C24 C 0.3054(7) 0.8968(6) 0.3094(5) 0.0250(15) Uani 1 1 d . .
C25 C 0.4048(7) 1.0129(6) 0.3721(5) 0.0256(15) Uani 1 1 d . .
C26 C 0.5112(6) 1.0154(5) 0.3617(5) 0.0211(14) Uani 1 1 d . .
C27 C 0.6306(7) 1.1187(6) 0.4119(5) 0.0274(16) Uani 1 1 d . .
C28 C 0.6391(8) 1.2138(6) 0.4705(5) 0.0335(19) Uani 1 1 d . .
C29 C 0.5336(8) 1.2117(6) 0.4823(6) 0.0351(19) Uani 1 1 d . .
C30 C 0.4176(8) 1.1134(7) 0.4341(6) 0.0335(18) Uani 1 1 d . .
N1 N 0.4328(6) 0.6472(5) 0.2264(5) 0.0274(13) Uani 1 1 d . .
N2 N 0.5449(5) 0.7496(5) 0.2798(4) 0.0235(13) Uani 1 1 d . .
N3 N 0.3699(5) 0.7783(4) 0.0599(4) 0.0230(12) Uani 1 1 d . .
N4 N 0.4977(5) 0.8476(5) 0.1353(4) 0.0217(12) Uani 1 1 d . .
N5 N 0.3456(5) 0.8363(5) 0.2655(5) 0.0265(13) Uani 1 1 d . .
N6 N 0.4735(5) 0.9067(5) 0.2964(4) 0.0237(12) Uani 1 1 d . .
F1 F 0.1381(7) 0.2519(6) 0.2939(5) 0.098(3) Uani 1 1 d . .
F2 F 0.1103(7) 0.2379(6) 0.1369(5) 0.112(3) Uani 1 1 d . .
F3 F 0.2635(9) 0.2130(5) 0.2522(7) 0.116(3) Uani 1 1 d . .
F4 F 0.3820(5) 0.4320(4) 0.3792(4) 0.0583(15) Uani 1 1 d . .
F5 F 0.2239(6) 0.4634(5) 0.2751(5) 0.0618(14) Uani 1 1 d . .
F6 F 0.4037(6) 0.3670(4) 0.1947(4) 0.0569(14) Uani 1 1 d . .
F6B F 0.2589(5) 0.4248(4) 0.1105(3) 0.0467(13) Uani 1 1 d . .
F7 F 0.8321(4) 0.9196(4) 0.4353(4) 0.0495(13) Uani 1 1 d . .
F8 F 0.9801(5) 0.8290(5) 0.5511(5) 0.0717(17) Uani 1 1 d . .
F9 F 0.8824(6) 0.6034(6) 0.5325(5) 0.0753(18) Uani 1 1 d . .
F10 F 0.6264(6) 0.4533(4) 0.3922(4) 0.0596(15) Uani 1 1 d . .
F11 F 0.0791(5) 0.4064(4) -0.3266(4) 0.0585(14) Uani 1 1 d . .
F12 F -0.0164(5) 0.5021(5) -0.2966(4) 0.0628(15) Uani 1 1 d . .
F13 F 0.0953(6) 0.5600(5) -0.3733(4) 0.0607(15) Uani 1 1 d . .
F14 F 0.3137(4) 0.6030(4) -0.1999(4) 0.0442(11) Uani 1 1 d . .
F15 F 0.2066(5) 0.5255(4) -0.1197(4) 0.0484(13) Uani 1 1 d . .
F16 F 0.1295(4) 0.6868(4) -0.1114(3) 0.0428(11) Uani 1 1 d . .
F16B F 0.2053(5) 0.7615(4) -0.2104(3) 0.0469(12) Uani 1 1 d . .
F17 F 0.7865(4) 1.0101(4) 0.2312(3) 0.0385(11) Uani 1 1 d . .
F18 F 0.8605(4) 1.0665(4) 0.0892(4) 0.0486(12) Uani 1 1 d . .
F19 F 0.6921(5) 0.9848(5) -0.1247(4) 0.0566(14) Uani 1 1 d . .
F20 F 0.4376(5) 0.8417(4) -0.2052(3) 0.0519(13) Uani 1 1 d . .
F21 F -0.0802(6) 0.8563(8) 0.2401(6) 0.108(3) Uani 1 1 d . .
F22 F -0.1370(5) 0.8351(5) 0.0766(5) 0.0717(18) Uani 1 1 d . .
F23 F -0.1183(5) 0.6996(5) 0.1364(6) 0.089(2) Uani 1 1 d . .
F24 F 0.1183(5) 0.9783(4) 0.2094(4) 0.0503(13) Uani 1 1 d . .
F25 F 0.0748(5) 0.8181(4) 0.1003(4) 0.0492(12) Uani 1 1 d . .
F26 F 0.1223(4) 0.7239(4) 0.2598(4) 0.0421(11) Uani 1 1 d . .
F26B F 0.1592(5) 0.8782(5) 0.3721(4) 0.0545(13) Uani 1 1 d . .
F27 F 0.7320(4) 1.1257(3) 0.4035(3) 0.0364(10) Uani 1 1 d . .
F28 F 0.7481(5) 1.3145(4) 0.5200(4) 0.0478(12) Uani 1 1 d . .
F29 F 0.5490(5) 1.3099(4) 0.5419(4) 0.0532(13) Uani 1 1 d . .
F30 F 0.3193(5) 1.1134(4) 0.4451(4) 0.0481(12) Uani 1 1 d . .
Tl1 Tl 0.19792(3) 0.63173(2) 0.10437(2) 0.03374(12) Uani 1 1 d . .
B1 B 0.5503(8) 0.8665(7) 0.2574(6) 0.0270(18) Uani 1 1 d . .
H1 H 0.6432 0.9278 0.2983 0.032 Uiso 1 1 calc R .
Cl1 Cl -0.4344(3) 0.6244(3) 0.0590(3) 0.1009(12) Uani 1 1 d . .
C101 C -0.467(3) 0.515(2) -0.028(2) 0.085(8) Uani 0.5 1 d P -1
H10A H -0.3822 0.5179 -0.011 0.102 Uiso 0.5 1 calc PR -1
H10B H -0.4997 0.5313 -0.0976 0.102 Uiso 0.5 1 calc PR -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
B B 0.0013 0.0007 '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'
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
F2 C1 F1 109.1(10) . .
F2 C1 F3 109.6(11) . .
F1 C1 F3 106.4(9) . .
F2 C1 C2 111.3(8) . .
F1 C1 C2 110.7(9) . .
F3 C1 C2 109.6(10) . .
F5 C2 F4 107.5(7) . .
F5 C2 C3 108.2(7) . .
F4 C2 C3 108.8(7) . .
F5 C2 C1 108.9(8) . .
F4 C2 C1 107.7(7) . .
C3 C2 C1 115.6(8) . .
F6 C3 F6B 106.9(6) . .
F6 C3 C4 109.6(7) . .
F6B C3 C4 109.5(6) . .
F6 C3 C2 109.1(6) . .
F6B C3 C2 106.8(7) . .
C4 C3 C2 114.6(7) . .
N1 C4 C5 110.8(6) . .
N1 C4 C3 119.9(7) . .
C5 C4 C3 129.4(7) . .
C10 C5 C6 120.2(7) . .
C10 C5 C4 135.6(7) . .
C6 C5 C4 104.2(6) . .
N2 C6 C7 132.3(6) . .
N2 C6 C5 107.4(6) . .
C7 C6 C5 120.3(6) . .
F7 C7 C8 119.7(7) . .
F7 C7 C6 122.3(6) . .
C8 C7 C6 117.9(8) . .
F8 C8 C7 119.8(8) . .
F8 C8 C9 118.3(7) . .
C7 C8 C9 121.9(8) . .
F9 C9 C10 120.0(9) . .
F9 C9 C8 118.3(8) . .
C10 C9 C8 121.7(7) . .
F10 C10 C9 120.9(7) . .
F10 C10 C5 121.1(8) . .
C9 C10 C5 118.0(8) . .
F12 C11 F13 110.1(7) . .
F12 C11 F11 109.5(7) . .
F13 C11 F11 108.6(7) . .
F12 C11 C12 109.9(7) . .
F13 C11 C12 109.7(7) . .
F11 C11 C12 109.1(7) . .
F15 C12 F14 107.6(6) . .
F15 C12 C11 108.2(6) . .
F14 C12 C11 107.4(7) . .
F15 C12 C13 108.0(6) . .
F14 C12 C13 107.6(6) . .
C11 C12 C13 117.7(7) . .
F16B C13 F16 107.3(6) . .
F16B C13 C14 112.2(6) . .
F16 C13 C14 109.5(6) . .
F16B C13 C12 108.9(6) . .
F16 C13 C12 105.7(6) . .
C14 C13 C12 113.0(6) . .
N3 C14 C15 110.5(6) . .
N3 C14 C13 120.6(6) . .
C15 C14 C13 128.8(6) . .
C20 C15 C16 119.4(7) . .
C20 C15 C14 136.1(7) . .
C16 C15 C14 104.5(6) . .
N4 C16 C17 132.1(6) . .
N4 C16 C15 107.1(6) . .
C17 C16 C15 120.8(6) . .
F17 C17 C18 119.0(6) . .
F17 C17 C16 123.1(6) . .
C18 C17 C16 117.9(7) . .
F18 C18 C17 120.6(7) . .
F18 C18 C19 117.5(7) . .
C17 C18 C19 121.9(7) . .
C20 C19 F19 120.2(7) . .
C20 C19 C18 120.8(7) . .
F19 C19 C18 119.0(7) . .
F20 C20 C19 119.8(7) . .
F20 C20 C15 120.9(7) . .
C19 C20 C15 119.3(7) . .
F21 C21 F23 110.3(9) . .
F21 C21 F22 107.6(8) . .
F23 C21 F22 107.3(8) . .
F21 C21 C22 111.5(8) . .
F23 C21 C22 109.5(8) . .
F22 C21 C22 110.6(8) . .
F24 C22 F25 107.8(6) . .
F24 C22 C23 109.0(6) . .
F25 C22 C23 108.3(6) . .
F24 C22 C21 107.1(7) . .
F25 C22 C21 106.8(7) . .
C23 C22 C21 117.5(7) . .
F26B C23 F26 107.3(6) . .
F26B C23 C24 111.2(6) . .
F26 C23 C24 108.5(6) . .
F26B C23 C22 108.6(6) . .
F26 C23 C22 107.1(6) . .
C24 C23 C22 113.9(6) . .
N5 C24 C25 111.5(6) . .
N5 C24 C23 119.6(6) . .
C25 C24 C23 128.8(7) . .
C30 C25 C26 119.9(7) . .
C30 C25 C24 136.7(7) . .
C26 C25 C24 103.4(6) . .
N6 C26 C25 108.6(6) . .
N6 C26 C27 130.4(6) . .
C25 C26 C27 120.9(6) . .
F27 C27 C28 119.4(6) . .
F27 C27 C26 123.1(6) . .
C28 C27 C26 117.5(7) . .
F28 C28 C27 121.1(7) . .
F28 C28 C29 116.9(7) . .
C27 C28 C29 122.0(7) . .
F29 C29 C30 119.8(8) . .
F29 C29 C28 118.7(7) . .
C30 C29 C28 121.5(7) . .
F30 C30 C29 120.6(7) . .
F30 C30 C25 121.1(7) . .
C29 C30 C25 118.3(7) . .
C4 N1 N2 108.1(6) . .
C4 N1 Tl1 127.5(5) . .
N2 N1 Tl1 123.7(4) . .
N1 N2 C6 109.4(5) . .
N1 N2 B1 122.1(5) . .
C6 N2 B1 128.4(6) . .
C14 N3 N4 107.8(5) . .
C14 N3 Tl1 127.7(4) . .
N4 N3 Tl1 123.2(4) . .
N3 N4 C16 110.0(5) . .
N3 N4 B1 122.1(5) . .
C16 N4 B1 128.0(6) . .
C24 N5 N6 108.6(6) . .
C24 N5 Tl1 127.1(5) . .
N6 N5 Tl1 122.6(4) . .
N5 N6 C26 107.9(6) . .
N5 N6 B1 123.1(6) . .
C26 N6 B1 129.0(6) . .
N1 Tl1 N5 71.48(18) . .
N1 Tl1 N3 70.72(16) . .
N5 Tl1 N3 71.10(17) . .
N6 B1 N4 111.4(6) . .
N6 B1 N2 110.4(6) . .
N4 B1 N2 109.3(6) . .
N6 B1 H1 108.6 . .
N4 B1 H1 108.6 . .
N2 B1 H1 108.6 . .
C101 Cl1 C101 50.8(15) . 2_465
Cl1 C101 Cl1 129.2(15) . 2_465
Cl1 C101 H10A 105 . .
Cl1 C101 H10A 105 2_465 .
Cl1 C101 H10B 105 . .
Cl1 C101 H10B 105 2_465 .
H10A C101 H10B 105.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 F2 1.274(12) .
C1 F1 1.315(13) .
C1 F3 1.333(15) .
C1 C2 1.528(12) .
C2 F5 1.331(11) .
C2 F4 1.350(9) .
C2 C3 1.518(12) .
C3 F6 1.361(10) .
C3 F6B 1.362(9) .
C3 C4 1.509(10) .
C4 N1 1.327(9) .
C4 C5 1.419(11) .
C5 C10 1.410(11) .
C5 C6 1.415(10) .
C6 N2 1.382(9) .
C6 C7 1.412(10) .
C7 F7 1.334(9) .
C7 C8 1.355(11) .
C8 F8 1.334(10) .
C8 C9 1.405(13) .
C9 F9 1.342(9) .
C9 C10 1.361(13) .
C10 F10 1.345(9) .
C11 F12 1.295(11) .
C11 F13 1.317(10) .
C11 F11 1.340(10) .
C11 C12 1.522(11) .
C12 F15 1.358(8) .
C12 F14 1.372(9) .
C12 C13 1.549(11) .
C13 F16B 1.328(8) .
C13 F16 1.379(9) .
C13 C14 1.485(10) .
C14 N3 1.332(9) .
C14 C15 1.419(10) .
C15 C20 1.390(10) .
C15 C16 1.413(10) .
C16 N4 1.379(9) .
C16 C17 1.399(10) .
C17 F17 1.332(8) .
C17 C18 1.344(11) .
C18 F18 1.337(9) .
C18 C19 1.409(12) .
C19 C20 1.349(11) .
C19 F19 1.352(8) .
C20 F20 1.344(9) .
C21 F21 1.294(13) .
C21 F23 1.305(10) .
C21 F22 1.307(11) .
C21 C22 1.534(11) .
C22 F24 1.339(8) .
C22 F25 1.358(9) .
C22 C23 1.526(10) .
C23 F26B 1.336(9) .
C23 F26 1.369(8) .
C23 C24 1.505(10) .
C24 N5 1.312(9) .
C24 C25 1.423(10) .
C25 C30 1.403(10) .
C25 C26 1.416(10) .
C26 N6 1.385(8) .
C26 C27 1.417(9) .
C27 F27 1.320(8) .
C27 C28 1.351(10) .
C28 F28 1.334(8) .
C28 C29 1.416(12) .
C29 F29 1.347(8) .
C29 C30 1.363(11) .
C30 F30 1.329(9) .
N1 N2 1.363(8) .
N1 Tl1 2.671(6) .
N2 B1 1.580(10) .
N3 N4 1.362(7) .
N3 Tl1 2.709(5) .
N4 B1 1.543(9) .
N5 N6 1.382(8) .
N5 Tl1 2.683(6) .
N6 B1 1.520(11) .
B1 H1 1 .
Cl1 C101 1.57(2) .
Cl1 C101 1.66(2) 2_465
C101 Cl1 1.66(2) 2_465
C101 H10A 0.99 .
C101 H10B 0.99 .
