#------------------------------------------------------------------------------
#$Date: 2016-03-21 19:07:35 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178836 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/90/4109012.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_4109012
loop_
_publ_author_name
'Yann Sarazin'
'David L. Hughes'
'Nikolas Kaltsoyannis'
'Joseph A. Wright'
'Manfred Bochmann'
_publ_section_title
;
 Thallium(I) Sandwich, Multidecker, and Ether Complexes Stabilized by
 Weakly-Coordinating Anions: A Spectroscopic, Structural, and Theoretical
 Investigation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              881
_journal_page_last               894
_journal_paper_doi               10.1021/ja0657105
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'H2 O2 Tl4, 2(C36 H2 B2 F30 N), 4(C H2 Cl2)'
_chemical_formula_structural     '[Tl4(mu-OH)2][H2N{B(C6F5)3}2]2.4(CH2Cl2)'
_chemical_formula_sum            'C76 H14 B4 Cl8 F60 N2 O2 Tl4'
_chemical_formula_weight         3271.2
_chemical_name_common            'Compound 3'
_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                105.075(5)
_cell_angle_beta                 92.968(6)
_cell_angle_gamma                101.382(7)
_cell_formula_units_Z            1
_cell_length_a                   11.4827(11)
_cell_length_b                   14.1996(12)
_cell_length_c                   14.2725(8)
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     2189.7(3)
_computing_cell_refinement       'DENZO, COLLECT'
_computing_data_reduction        'DENZO, COLLECT'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD Area Detector'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            53697
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.97
_diffrn_standards_decay_%        negligible
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    7.760
_exptl_absorpt_correction_T_max  0.5108
_exptl_absorpt_correction_T_min  0.2199
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G.M., 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.480
_exptl_crystal_description       block
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.710
_refine_diff_density_min         -2.417
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         10044
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0298P)²+9.5352P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0844
_reflns_number_gt                9127
_reflns_number_total             10044
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0657105si20060816_114040_2.cif
_cod_data_source_block           2005src0804
_cod_database_code               4109012
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
C1 C 0.2615(3) 0.2679(3) 0.7659(3) 0.0172(7) Uani 1 1 d .
C2 C 0.2757(3) 0.3710(3) 0.8010(3) 0.0192(8) Uani 1 1 d .
C3 C 0.1986(4) 0.4168(3) 0.8591(3) 0.0219(8) Uani 1 1 d .
C4 C 0.0992(4) 0.3601(3) 0.8818(3) 0.0234(8) Uani 1 1 d .
C5 C 0.0774(4) 0.2582(3) 0.8454(3) 0.0231(8) Uani 1 1 d .
C6 C 0.1574(4) 0.2153(3) 0.7889(3) 0.0206(8) Uani 1 1 d .
C7 C 0.2667(3) 0.1561(3) 0.5889(3) 0.0192(7) Uani 1 1 d .
C8 C 0.2110(4) 0.0561(3) 0.5483(3) 0.0222(8) Uani 1 1 d .
C9 C 0.1486(4) 0.0185(3) 0.4563(3) 0.0277(9) Uani 1 1 d .
C10 C 0.1387(4) 0.0810(3) 0.3997(3) 0.0273(9) Uani 1 1 d .
C11 C 0.1884(4) 0.1816(3) 0.4364(3) 0.0233(8) Uani 1 1 d .
C12 C 0.2484(4) 0.2154(3) 0.5289(3) 0.0205(8) Uani 1 1 d .
C13 C 0.3937(3) 0.1213(3) 0.7403(3) 0.0182(7) Uani 1 1 d .
C14 C 0.4593(4) 0.0599(3) 0.6845(3) 0.0204(8) Uani 1 1 d .
C15 C 0.5068(4) -0.0109(3) 0.7141(3) 0.0235(8) Uani 1 1 d .
C16 C 0.4869(4) -0.0259(3) 0.8036(3) 0.0241(8) Uani 1 1 d .
C17 C 0.4210(4) 0.0323(3) 0.8619(3) 0.0235(8) Uani 1 1 d .
C18 C 0.3783(3) 0.1041(3) 0.8304(3) 0.0195(8) Uani 1 1 d .
C19 C 0.5691(3) 0.3224(3) 0.9112(3) 0.0197(8) Uani 1 1 d .
C20 C 0.5834(4) 0.2958(3) 0.9969(3) 0.0228(8) Uani 1 1 d .
C21 C 0.6502(4) 0.2267(3) 1.0003(3) 0.0233(8) Uani 1 1 d .
C22 C 0.6997(4) 0.1843(3) 0.9184(3) 0.0221(8) Uani 1 1 d .
C23 C 0.6833(3) 0.2141(3) 0.8343(3) 0.0193(7) Uani 1 1 d .
C24 C 0.6204(3) 0.2853(3) 0.8270(3) 0.0192(8) Uani 1 1 d .
C25 C 0.6254(3) 0.4470(3) 0.7511(3) 0.0196(8) Uani 1 1 d .
C26 C 0.6782(4) 0.5201(3) 0.8362(3) 0.0213(8) Uani 1 1 d .
C27 C 0.6919(4) 0.6211(3) 0.8481(3) 0.0226(8) Uani 1 1 d .
C28 C 0.6559(4) 0.6558(3) 0.7719(3) 0.0239(8) Uani 1 1 d .
C29 C 0.6092(4) 0.5880(3) 0.6844(3) 0.0226(8) Uani 1 1 d .
C30 C 0.5952(3) 0.4874(3) 0.6767(3) 0.0196(8) Uani 1 1 d .
C31 C 0.6972(4) 0.2949(3) 0.6493(3) 0.0196(8) Uani 1 1 d .
C32 C 0.8186(4) 0.3273(3) 0.6800(3) 0.0228(8) Uani 1 1 d .
C33 C 0.9080(4) 0.3138(3) 0.6204(4) 0.0279(9) Uani 1 1 d .
C34 C 0.8773(4) 0.2660(4) 0.5229(3) 0.0305(10) Uani 1 1 d .
C35 C 0.7595(4) 0.2336(3) 0.4877(3) 0.0272(9) Uani 1 1 d .
C36 C 0.6728(4) 0.2487(3) 0.5499(3) 0.0217(8) Uani 1 1 d .
C37 C 0.9907(5) 0.3851(5) 0.1719(4) 0.0450(13) Uani 1 1 d .
H37A H 1.0431 0.4335 0.1449 0.054 Uiso 1 1 calc R
H37B H 0.9132 0.4054 0.1790 0.054 Uiso 1 1 calc R
C38 C 0.7133(7) 0.4580(7) 0.3954(5) 0.078(3) Uani 1 1 d .
H38A H 0.7070 0.5191 0.3762 0.094 Uiso 1 1 calc R
H38B H 0.6442 0.4421 0.4316 0.094 Uiso 1 1 calc R
B1 B 0.3474(4) 0.2061(3) 0.6979(3) 0.0170(8) Uani 1 1 d .
B2 B 0.6010(4) 0.3239(3) 0.7293(3) 0.0179(8) Uani 1 1 d .
N1 N 0.4644(3) 0.2787(3) 0.6764(2) 0.0203(7) Uani 1 1 d .
H1A H 0.4375 0.3348 0.6731 0.024 Uiso 1 1 calc R
H1B H 0.4748 0.2477 0.6132 0.024 Uiso 1 1 calc R
O1 O -0.0493(3) 0.0091(3) 0.1020(2) 0.0352(7) Uani 1 1 d .
F1 F 0.3680(2) 0.43356(17) 0.77882(18) 0.0244(5) Uani 1 1 d .
F2 F 0.2206(2) 0.51683(18) 0.89125(19) 0.0291(6) Uani 1 1 d .
F3 F 0.0245(2) 0.4040(2) 0.9380(2) 0.0329(6) Uani 1 1 d .
F4 F -0.0208(2) 0.1991(2) 0.8644(2) 0.0330(6) Uani 1 1 d .
F5 F 0.1303(2) 0.11430(17) 0.75576(18) 0.0238(5) Uani 1 1 d .
F6 F 0.2153(2) -0.01237(18) 0.59835(19) 0.0295(6) Uani 1 1 d .
F7 F 0.0972(3) -0.0795(2) 0.4223(2) 0.0406(7) Uani 1 1 d .
F8 F 0.0796(3) 0.0463(2) 0.3095(2) 0.0396(7) Uani 1 1 d .
F9 F 0.1761(2) 0.2433(2) 0.3817(2) 0.0314(6) Uani 1 1 d .
F10 F 0.2897(2) 0.31611(18) 0.56182(19) 0.0263(5) Uani 1 1 d .
F11 F 0.4817(2) 0.0696(2) 0.59506(18) 0.0282(5) Uani 1 1 d .
F12 F 0.5737(2) -0.0647(2) 0.6569(2) 0.0317(6) Uani 1 1 d .
F13 F 0.5333(3) -0.0932(2) 0.8345(2) 0.0328(6) Uani 1 1 d .
F14 F 0.4015(2) 0.0209(2) 0.95124(19) 0.0301(6) Uani 1 1 d .
F15 F 0.3215(2) 0.16073(18) 0.89686(17) 0.0224(5) Uani 1 1 d .
F16 F 0.5005(2) 0.38974(19) 0.91293(17) 0.0243(5) Uani 1 1 d .
F17 F 0.5328(2) 0.3363(2) 1.07535(18) 0.0299(6) Uani 1 1 d .
F18 F 0.6663(2) 0.1989(2) 1.08264(19) 0.0315(6) Uani 1 1 d .
F19 F 0.7605(2) 0.11276(19) 0.9198(2) 0.0288(5) Uani 1 1 d .
F20 F 0.7318(2) 0.16564(18) 0.75711(18) 0.0242(5) Uani 1 1 d .
F21 F 0.7225(2) 0.49528(18) 0.91374(17) 0.0253(5) Uani 1 1 d .
F22 F 0.7410(2) 0.68722(19) 0.93381(19) 0.0299(6) Uani 1 1 d .
F23 F 0.6680(3) 0.75375(19) 0.7829(2) 0.0347(6) Uani 1 1 d .
F24 F 0.5765(2) 0.61961(19) 0.60843(19) 0.0297(6) Uani 1 1 d .
F25 F 0.5479(2) 0.42544(18) 0.58766(17) 0.0241(5) Uani 1 1 d .
F26 F 0.8554(2) 0.37502(19) 0.77505(18) 0.0263(5) Uani 1 1 d .
F27 F 1.0230(2) 0.3465(3) 0.6560(2) 0.0407(7) Uani 1 1 d .
F28 F 0.9618(3) 0.2514(3) 0.4622(2) 0.0455(8) Uani 1 1 d .
F29 F 0.7255(3) 0.1877(2) 0.39223(19) 0.0352(6) Uani 1 1 d .
F30 F 0.5592(2) 0.2164(2) 0.50508(18) 0.0284(5) Uani 1 1 d .
Tl1 Tl 0.158195(16) 0.074180(13) 0.062989(14) 0.03351(6) Uani 1 1 d .
Tl2 Tl -0.133683(19) 0.118613(18) 0.223945(14) 0.04413(7) Uani 1 1 d .
Cl1 Cl 0.96716(14) 0.26511(12) 0.08975(11) 0.0517(3) Uani 1 1 d .
Cl2 Cl 1.05595(13) 0.38947(14) 0.28630(10) 0.0538(4) Uani 1 1 d .
Cl3 Cl 0.83981(15) 0.48550(11) 0.47378(13) 0.0589(4) Uani 1 1 d .
Cl4 Cl 0.69920(15) 0.36206(11) 0.29066(11) 0.0527(3) 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'
O O 0.0106 0.0060 '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'
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
C6 C1 C2 113.1(4) . .
C6 C1 B1 118.9(3) . .
C2 C1 B1 127.9(3) . .
F1 C2 C3 115.4(3) . .
F1 C2 C1 120.8(4) . .
C3 C2 C1 123.8(4) . .
F2 C3 C4 120.2(4) . .
F2 C3 C2 119.8(4) . .
C4 C3 C2 120.0(4) . .
F3 C4 C3 120.2(4) . .
F3 C4 C5 121.0(4) . .
C3 C4 C5 118.8(4) . .
F4 C5 C4 120.9(4) . .
F4 C5 C6 119.6(4) . .
C4 C5 C6 119.5(4) . .
F5 C6 C5 116.2(4) . .
F5 C6 C1 119.1(4) . .
C5 C6 C1 124.7(4) . .
C12 C7 C8 112.7(4) . .
C12 C7 B1 120.6(3) . .
C8 C7 B1 126.7(3) . .
F6 C8 C9 114.9(4) . .
F6 C8 C7 120.9(4) . .
C9 C8 C7 124.1(4) . .
F7 C9 C10 119.8(4) . .
F7 C9 C8 120.4(4) . .
C10 C9 C8 119.8(4) . .
F8 C10 C9 121.1(4) . .
F8 C10 C11 119.6(4) . .
C9 C10 C11 119.3(4) . .
F9 C11 C12 122.2(4) . .
F9 C11 C10 119.2(4) . .
C12 C11 C10 118.6(4) . .
F10 C12 C11 115.1(4) . .
F10 C12 C7 119.5(3) . .
C11 C12 C7 125.4(4) . .
C18 C13 C14 113.2(4) . .
C18 C13 B1 127.2(3) . .
C14 C13 B1 119.6(3) . .
F11 C14 C15 116.1(4) . .
F11 C14 C13 119.2(4) . .
C15 C14 C13 124.7(4) . .
F12 C15 C16 119.6(4) . .
F12 C15 C14 120.9(4) . .
C16 C15 C14 119.6(4) . .
F13 C16 C15 120.7(4) . .
F13 C16 C17 121.0(4) . .
C15 C16 C17 118.3(4) . .
F14 C17 C18 120.0(4) . .
F14 C17 C16 119.9(4) . .
C18 C17 C16 120.1(4) . .
F15 C18 C17 114.5(4) . .
F15 C18 C13 121.3(3) . .
C17 C18 C13 124.2(4) . .
F16 C19 C20 115.5(4) . .
F16 C19 C24 120.0(3) . .
C20 C19 C24 124.5(4) . .
F17 C20 C21 120.2(4) . .
F17 C20 C19 120.9(4) . .
C21 C20 C19 118.9(4) . .
F18 C21 C20 120.7(4) . .
F18 C21 C22 119.9(4) . .
C20 C21 C22 119.4(4) . .
F19 C22 C21 119.7(4) . .
F19 C22 C23 120.8(4) . .
C21 C22 C23 119.4(4) . .
F20 C23 C24 121.2(3) . .
F20 C23 C22 114.8(3) . .
C24 C23 C22 124.0(4) . .
C23 C24 C19 113.6(4) . .
C23 C24 B2 125.4(4) . .
C19 C24 B2 121.0(3) . .
C30 C25 C26 112.6(4) . .
C30 C25 B2 119.1(3) . .
C26 C25 B2 128.3(4) . .
F21 C26 C27 114.9(4) . .
F21 C26 C25 121.1(4) . .
C27 C26 C25 124.0(4) . .
F22 C27 C26 120.5(4) . .
F22 C27 C28 119.3(4) . .
C26 C27 C28 120.2(4) . .
F23 C28 C29 120.6(4) . .
F23 C28 C27 120.7(4) . .
C29 C28 C27 118.7(4) . .
F24 C29 C28 120.1(4) . .
F24 C29 C30 121.1(4) . .
C28 C29 C30 118.9(4) . .
F25 C30 C29 115.1(3) . .
F25 C30 C25 119.4(4) . .
C29 C30 C25 125.5(4) . .
C36 C31 C32 113.1(4) . .
C36 C31 B2 128.0(4) . .
C32 C31 B2 118.6(3) . .
F26 C32 C33 115.7(4) . .
F26 C32 C31 119.5(4) . .
C33 C32 C31 124.8(4) . .
F27 C33 C34 120.0(4) . .
F27 C33 C32 121.1(4) . .
C34 C33 C32 118.9(4) . .
F28 C34 C35 120.0(4) . .
F28 C34 C33 120.9(4) . .
C35 C34 C33 119.2(4) . .
F29 C35 C34 121.1(4) . .
F29 C35 C36 118.9(4) . .
C34 C35 C36 120.0(4) . .
F30 C36 C35 114.1(4) . .
F30 C36 C31 121.9(4) . .
C35 C36 C31 123.9(4) . .
Cl2 C37 Cl1 112.1(3) . .
Cl2 C37 H37A 109.2 . .
Cl1 C37 H37A 109.2 . .
Cl2 C37 H37B 109.2 . .
Cl1 C37 H37B 109.2 . .
H37A C37 H37B 107.9 . .
Cl3 C38 Cl4 117.9(4) . .
Cl3 C38 H38A 107.8 . .
Cl4 C38 H38A 107.8 . .
Cl3 C38 H38B 107.8 . .
Cl4 C38 H38B 107.8 . .
H38A C38 H38B 107.2 . .
N1 B1 C1 112.7(3) . .
N1 B1 C13 107.4(3) . .
C1 B1 C13 115.3(3) . .
N1 B1 C7 104.3(3) . .
C1 B1 C7 104.7(3) . .
C13 B1 C7 112.0(3) . .
N1 B2 C24 110.6(3) . .
N1 B2 C25 106.9(3) . .
C24 B2 C25 114.3(3) . .
N1 B2 C31 109.7(3) . .
C24 B2 C31 112.9(3) . .
C25 B2 C31 102.0(3) . .
B1 N1 B2 134.9(3) . .
B1 N1 H1A 103.5 . .
B2 N1 H1A 103.5 . .
B1 N1 H1B 103.5 . .
B2 N1 H1B 103.5 . .
H1A N1 H1B 105.3 . .
Tl2 O1 Tl1 121.23(15) . 2
Tl2 O1 Tl1 117.87(14) . .
Tl1 O1 Tl1 102.23(12) 2 .
O1 Tl1 O1 77.77(12) 2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.382(6) .
C1 C2 1.391(5) .
C1 B1 1.639(6) .
C2 F1 1.349(5) .
C2 C3 1.385(6) .
C3 F2 1.342(5) .
C3 C4 1.367(6) .
C4 F3 1.338(5) .
C4 C5 1.371(6) .
C5 F4 1.351(5) .
C5 C6 1.380(6) .
C6 F5 1.354(5) .
C7 C12 1.383(6) .
C7 C8 1.391(6) .
C7 B1 1.674(6) .
C8 F6 1.355(5) .
C8 C9 1.382(6) .
C9 F7 1.347(5) .
C9 C10 1.362(7) .
C10 F8 1.345(5) .
C10 C11 1.379(6) .
C11 F9 1.339(5) .
C11 C12 1.376(6) .
C12 F10 1.361(5) .
C13 C18 1.384(6) .
C13 C14 1.387(6) .
C13 B1 1.641(6) .
C14 F11 1.351(5) .
C14 C15 1.379(6) .
C15 F12 1.347(5) .
C15 C16 1.371(6) .
C16 F13 1.337(5) .
C16 C17 1.378(6) .
C17 F14 1.351(5) .
C17 C18 1.377(6) .
C18 F15 1.359(5) .
C19 F16 1.350(5) .
C19 C20 1.382(6) .
C19 C24 1.391(6) .
C20 F17 1.337(5) .
C20 C21 1.368(6) .
C21 F18 1.349(5) .
C21 C22 1.375(6) .
C22 F19 1.346(5) .
C22 C23 1.388(6) .
C23 F20 1.349(5) .
C23 C24 1.375(6) .
C24 B2 1.645(6) .
C25 C30 1.391(6) .
C25 C26 1.393(6) .
C25 B2 1.657(6) .
C26 F21 1.350(5) .
C26 C27 1.375(6) .
C27 F22 1.349(5) .
C27 C28 1.382(6) .
C28 F23 1.336(5) .
C28 C29 1.370(6) .
C29 F24 1.340(5) .
C29 C30 1.380(6) .
C30 F25 1.357(4) .
C31 C36 1.386(6) .
C31 C32 1.388(6) .
C31 B2 1.661(6) .
C32 F26 1.352(5) .
C32 C33 1.377(6) .
C33 F27 1.335(5) .
C33 C34 1.373(7) .
C34 F28 1.344(5) .
C34 C35 1.363(7) .
C35 F29 1.348(5) .
C35 C36 1.379(6) .
C36 F30 1.358(5) .
C37 Cl2 1.742(6) .
C37 Cl1 1.760(6) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 Cl3 1.702(6) .
C38 Cl4 1.715(7) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
B1 N1 1.620(5) .
B2 N1 1.634(5) .
N1 H1A 0.9200 .
N1 H1B 0.9200 .
O1 Tl2 2.397(4) .
O1 Tl1 2.483(3) 2
O1 Tl1 2.526(4) .
Tl1 O1 2.483(3) 2
