#------------------------------------------------------------------------------
#$Date: 2016-03-21 19:07:35 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178836 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/90/4109015.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_4109015
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         'C12 H24 O6 Tl, C36 H2 B2 F30 N, 2(C H2 Cl2)'
_chemical_formula_structural     '[Tl(18-crown-6)][H2N{B(C6F5)3}2].2(CH2Cl2)'
_chemical_formula_sum            'C50 H30 B2 Cl4 F30 N O6 Tl'
_chemical_formula_weight         1678.54
_chemical_name_common            'Compound 11b'
_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 and CrysAlis RED'
_cell_angle_alpha                73.710(4)
_cell_angle_beta                 87.071(4)
_cell_angle_gamma                72.249(3)
_cell_formula_units_Z            2
_cell_length_a                   12.4566(3)
_cell_length_b                   15.7031(6)
_cell_length_c                   16.4745(10)
_cell_measurement_temperature    140(1)
_cell_volume                     2943.8(2)
_computing_cell_refinement
;
 CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.27p5 beta 
;
_computing_data_collection
;
 CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.27p5 beta 
;
_computing_data_reduction
;
 CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.27p5 beta 
;
_computing_molecular_graphics    'ORTEP (Johnson, 1971)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      140(1)
_diffrn_detector_area_resol_mean 16.0050
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3/CCD'
_diffrn_measurement_method       'Thin slice φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            42459
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.63
_exptl_absorpt_coefficient_mu    3.069
_exptl_absorpt_correction_T_max  1.138
_exptl_absorpt_correction_T_min  0.860
_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    1.894
_exptl_crystal_description       block
_exptl_crystal_F_000             1628
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.295
_refine_diff_density_min         -1.014
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     884
_refine_ls_number_reflns         13363
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/su_max          0.091
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0509P)²+1.2690P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0832
_reflns_number_gt                11222
_reflns_number_total             13363
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ja0657105si20060816_114040_6.cif
_cod_data_source_block           yanns18
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4109015
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
Tl1 Tl 0.611162(10) 0.770021(9) 0.150267(8) 0.02933(5) Uani 1 1 d . . .
N1 N 0.67303(19) 0.22278(16) 0.36074(15) 0.0174(5) Uani 1 1 d . . .
H1A H 0.6063 0.2538 0.3325 0.021 Uiso 1 1 calc R . .
H1B H 0.6559 0.2038 0.4153 0.021 Uiso 1 1 calc R . .
B1 B 0.7146(2) 0.1267(2) 0.33209(19) 0.0152(6) Uani 1 1 d . . .
C11A C 0.8361(2) 0.11969(18) 0.28682(17) 0.0163(5) Uani 1 1 d . . .
C12A C 0.8504(2) 0.14099(19) 0.20008(18) 0.0189(5) Uani 1 1 d . . .
F12A F 0.75992(14) 0.17239(12) 0.14534(10) 0.0245(4) Uani 1 1 d . . .
C13A C 0.9529(3) 0.1363(2) 0.16238(18) 0.0246(6) Uani 1 1 d . . .
F13A F 0.95834(17) 0.16132(15) 0.07779(12) 0.0367(5) Uani 1 1 d . . .
C14A C 1.0494(2) 0.1084(2) 0.2128(2) 0.0263(6) Uani 1 1 d . . .
F14A F 1.14962(15) 0.10440(15) 0.17714(14) 0.0396(5) Uani 1 1 d . . .
C15A C 1.0410(2) 0.0866(2) 0.2989(2) 0.0236(6) Uani 1 1 d . . .
F15A F 1.13424(15) 0.06022(14) 0.34856(13) 0.0343(4) Uani 1 1 d . . .
C16A C 0.9364(2) 0.09337(19) 0.33385(17) 0.0190(5) Uani 1 1 d . . .
F16A F 0.93481(14) 0.07302(12) 0.41881(10) 0.0255(4) Uani 1 1 d . . .
C11B C 0.6141(2) 0.12533(19) 0.26939(16) 0.0164(5) Uani 1 1 d . . .
C12B C 0.6351(2) 0.0545(2) 0.23033(18) 0.0204(6) Uani 1 1 d . . .
F12B F 0.73795(15) -0.01002(12) 0.24113(11) 0.0268(4) Uani 1 1 d . . .
C13B C 0.5585(3) 0.0440(2) 0.17925(19) 0.0245(6) Uani 1 1 d . . .
F13B F 0.58906(17) -0.02474(13) 0.14123(13) 0.0349(4) Uani 1 1 d . . .
C14B C 0.4514(3) 0.1050(2) 0.16587(19) 0.0254(6) Uani 1 1 d . . .
F14B F 0.37602(17) 0.09701(15) 0.11507(13) 0.0378(5) Uani 1 1 d . . .
C15B C 0.4236(2) 0.1760(2) 0.20389(18) 0.0226(6) Uani 1 1 d . . .
F15B F 0.31942(14) 0.23682(14) 0.19251(12) 0.0319(4) Uani 1 1 d . . .
C16B C 0.5038(2) 0.1845(2) 0.25358(17) 0.0194(5) Uani 1 1 d . . .
F16B F 0.46601(14) 0.25736(12) 0.28743(11) 0.0254(4) Uani 1 1 d . . .
C11C C 0.7204(2) 0.03546(18) 0.41557(16) 0.0161(5) Uani 1 1 d . . .
C12C C 0.7980(2) -0.0524(2) 0.42945(17) 0.0193(5) Uani 1 1 d . . .
F12C F 0.88224(14) -0.07111(12) 0.37617(11) 0.0260(4) Uani 1 1 d . . .
C13C C 0.7971(2) -0.1274(2) 0.49768(19) 0.0228(6) Uani 1 1 d . . .
F13C F 0.87602(16) -0.21044(12) 0.50722(12) 0.0337(4) Uani 1 1 d . . .
C14C C 0.7163(2) -0.1171(2) 0.55738(18) 0.0223(6) Uani 1 1 d . . .
F14C F 0.71625(17) -0.18813(13) 0.62500(12) 0.0354(5) Uani 1 1 d . . .
C15C C 0.6364(2) -0.0322(2) 0.54646(17) 0.0189(5) Uani 1 1 d . . .
F15C F 0.55651(14) -0.01953(12) 0.60390(11) 0.0254(4) Uani 1 1 d . . .
C16C C 0.6394(2) 0.03981(19) 0.47626(17) 0.0169(5) Uani 1 1 d . . .
F16C F 0.55250(13) 0.12043(11) 0.46855(11) 0.0212(3) Uani 1 1 d . . .
B2 B 0.7282(3) 0.3046(2) 0.35898(19) 0.0156(6) Uani 1 1 d . . .
C21A C 0.7924(2) 0.32629(19) 0.26936(17) 0.0182(5) Uani 1 1 d . . .
C22A C 0.7309(2) 0.3548(2) 0.19355(18) 0.0213(6) Uani 1 1 d . . .
F22A F 0.61930(14) 0.36234(13) 0.19465(11) 0.0260(4) Uani 1 1 d . . .
C23A C 0.7739(3) 0.3782(2) 0.11422(19) 0.0268(7) Uani 1 1 d . . .
F23A F 0.70852(18) 0.40570(14) 0.04377(11) 0.0373(5) Uani 1 1 d . . .
C24A C 0.8865(3) 0.3726(2) 0.1085(2) 0.0308(7) Uani 1 1 d . . .
F24A F 0.9310(2) 0.39525(16) 0.03224(13) 0.0466(6) Uani 1 1 d . . .
C25A C 0.9524(3) 0.3428(2) 0.1806(2) 0.0301(7) Uani 1 1 d . . .
F25A F 1.06307(17) 0.33494(16) 0.17601(14) 0.0444(5) Uani 1 1 d . . .
C26A C 0.9059(2) 0.3197(2) 0.25933(19) 0.0223(6) Uani 1 1 d . . .
F26A F 0.97911(14) 0.28767(13) 0.32628(11) 0.0282(4) Uani 1 1 d . . .
C21B C 0.6179(2) 0.39633(19) 0.36367(17) 0.0176(5) Uani 1 1 d . . .
C22B C 0.5399(2) 0.3861(2) 0.42655(17) 0.0198(6) Uani 1 1 d . . .
F22B F 0.55421(15) 0.30156(11) 0.48397(10) 0.0253(4) Uani 1 1 d . . .
C23B C 0.4467(3) 0.4560(2) 0.43796(19) 0.0255(6) Uani 1 1 d . . .
F23B F 0.37654(16) 0.43888(14) 0.50087(12) 0.0359(5) Uani 1 1 d . . .
C24B C 0.4269(3) 0.5439(2) 0.3836(2) 0.0293(7) Uani 1 1 d . . .
F24B F 0.33754(17) 0.61427(14) 0.39295(14) 0.0434(5) Uani 1 1 d . . .
C25B C 0.5005(3) 0.5592(2) 0.32068(19) 0.0252(6) Uani 1 1 d . . .
F25B F 0.48197(17) 0.64477(12) 0.26683(13) 0.0370(5) Uani 1 1 d . . .
C26B C 0.5936(2) 0.4867(2) 0.31224(18) 0.0201(6) Uani 1 1 d . . .
F26B F 0.66128(15) 0.51181(12) 0.24925(11) 0.0261(4) Uani 1 1 d . . .
C21C C 0.8047(2) 0.2850(2) 0.44492(17) 0.0206(6) Uani 1 1 d . . .
C22C C 0.8171(2) 0.21150(19) 0.51849(18) 0.0185(5) Uani 1 1 d . . .
F22C F 0.77141(14) 0.14261(11) 0.52380(10) 0.0234(4) Uani 1 1 d . . .
C23C C 0.8746(2) 0.2046(2) 0.59100(17) 0.0211(6) Uani 1 1 d . . .
F23C F 0.88456(15) 0.13133(13) 0.65969(11) 0.0287(4) Uani 1 1 d . . .
C24C C 0.9202(2) 0.2727(2) 0.59329(19) 0.0247(6) Uani 1 1 d . . .
F24C F 0.97703(17) 0.26659(15) 0.66291(12) 0.0368(5) Uani 1 1 d . . .
C25C C 0.9086(2) 0.3480(2) 0.5231(2) 0.0239(6) Uani 1 1 d . . .
F25C F 0.95340(17) 0.41521(14) 0.52335(13) 0.0355(4) Uani 1 1 d . . .
C26C C 0.8512(2) 0.3513(2) 0.45171(18) 0.0220(6) Uani 1 1 d . . .
F26C F 0.84041(15) 0.42764(11) 0.38533(11) 0.0251(4) Uani 1 1 d . . .
O1 O 0.43309(18) 0.86237(15) 0.24290(13) 0.0273(5) Uani 1 1 d . . .
C2 C 0.4479(3) 0.8345(2) 0.3325(2) 0.0308(7) Uani 1 1 d . . .
H2A H 0.4314 0.7760 0.3558 0.037 Uiso 1 1 calc R . .
H2B H 0.3965 0.8810 0.3559 0.037 Uiso 1 1 calc R . .
C3 C 0.5670(3) 0.8231(2) 0.3554(2) 0.0315(7) Uani 1 1 d . . .
H3A H 0.5850 0.8804 0.3294 0.038 Uiso 1 1 calc R . .
H3B H 0.5766 0.8090 0.4163 0.038 Uiso 1 1 calc R . .
O4 O 0.63971(19) 0.74945(15) 0.32636(14) 0.0286(5) Uani 1 1 d . . .
C5 C 0.7547(3) 0.7272(2) 0.3529(2) 0.0337(7) Uani 1 1 d . . .
H5A H 0.7608 0.7141 0.4139 0.040 Uiso 1 1 calc R . .
H5B H 0.7830 0.7794 0.3273 0.040 Uiso 1 1 calc R . .
C6 C 0.8216(3) 0.6441(2) 0.3261(2) 0.0326(7) Uani 1 1 d . . .
H6A H 0.8976 0.6222 0.3505 0.039 Uiso 1 1 calc R . .
H6B H 0.7874 0.5945 0.3460 0.039 Uiso 1 1 calc R . .
O7 O 0.82490(19) 0.66847(16) 0.23583(15) 0.0313(5) Uani 1 1 d . . .
C8 C 0.8922(3) 0.5916(3) 0.2072(2) 0.0398(9) Uani 1 1 d . . .
H8A H 0.8695 0.5367 0.2341 0.048 Uiso 1 1 calc R . .
H8B H 0.9709 0.5783 0.2226 0.048 Uiso 1 1 calc R . .
C9 C 0.8774(3) 0.6146(3) 0.1127(2) 0.0416(9) Uani 1 1 d . . .
H9A H 0.8915 0.6735 0.0860 0.050 Uiso 1 1 calc R . .
H9B H 0.9307 0.5667 0.0920 0.050 Uiso 1 1 calc R . .
O10 O 0.76569(19) 0.62061(17) 0.09255(14) 0.0339(5) Uani 1 1 d . . .
C11 C 0.7452(3) 0.6363(3) 0.0051(2) 0.0400(9) Uani 1 1 d . . .
H11A H 0.7970 0.5868 -0.0146 0.048 Uiso 1 1 calc R . .
H11B H 0.7566 0.6948 -0.0266 0.048 Uiso 1 1 calc R . .
C12 C 0.6267(4) 0.6390(3) -0.0083(2) 0.0413(9) Uani 1 1 d . . .
H12A H 0.6149 0.6383 -0.0659 0.050 Uiso 1 1 calc R . .
H12B H 0.6121 0.5846 0.0300 0.050 Uiso 1 1 calc R . .
O13 O 0.5520(2) 0.72106(16) 0.00678(14) 0.0333(5) Uani 1 1 d . . .
C14 C 0.4360(3) 0.7255(3) 0.0005(2) 0.0450(9) Uani 1 1 d . . .
H14A H 0.4225 0.6720 0.0411 0.054 Uiso 1 1 calc R . .
H14B H 0.4182 0.7243 -0.0558 0.054 Uiso 1 1 calc R . .
C15 C 0.3632(3) 0.8124(3) 0.0175(2) 0.0434(9) Uani 1 1 d . . .
H15A H 0.3825 0.8655 -0.0191 0.052 Uiso 1 1 calc R . .
H15B H 0.2848 0.8202 0.0057 0.052 Uiso 1 1 calc R . .
O16 O 0.37896(19) 0.80779(16) 0.10341(13) 0.0296(5) Uani 1 1 d . . .
C17 C 0.3137(3) 0.8903(2) 0.1239(2) 0.0348(8) Uani 1 1 d . . .
H17A H 0.2357 0.9062 0.1053 0.042 Uiso 1 1 calc R . .
H17B H 0.3421 0.9417 0.0956 0.042 Uiso 1 1 calc R . .
C18 C 0.3214(3) 0.8733(2) 0.2177(2) 0.0330(7) Uani 1 1 d . . .
H18A H 0.2693 0.9254 0.2338 0.040 Uiso 1 1 calc R . .
H18B H 0.3010 0.8177 0.2459 0.040 Uiso 1 1 calc R . .
C41 C 0.9424(10) 0.8589(7) 0.1575(6) 0.068(3) Uani 0.536(4) 1 d P . 1
H41A H 0.9578 0.9071 0.1769 0.081 Uiso 0.536(4) 1 calc PR . 1
H41B H 0.9064 0.8241 0.2026 0.081 Uiso 0.536(4) 1 calc PR . 1
Cl42 Cl 0.8487(6) 0.9120(6) 0.0665(3) 0.196(5) Uani 0.536(4) 1 d P . 1
Cl43 Cl 1.0676(2) 0.7854(2) 0.13624(15) 0.0687(9) Uani 0.536(4) 1 d P . 1
C51 C 1.2205(8) 0.4169(6) 0.2858(7) 0.114(3) Uani 0.795(5) 1 d P A 1
H51A H 1.1739 0.3826 0.2729 0.136 Uiso 0.795(5) 1 calc PR A 1
H51B H 1.2938 0.3727 0.3060 0.136 Uiso 0.795(5) 1 calc PR A 1
Cl52 Cl 1.1661(2) 0.4595(2) 0.35873(18) 0.1251(13) Uani 0.795(5) 1 d P A 1
Cl53 Cl 1.2380(4) 0.4975(3) 0.1919(3) 0.229(2) Uani 1 1 d . . .
C61 C 0.8976(12) 0.8639(10) 0.1223(10) 0.070(4) Uiso 0.464(4) 1 d P . 2
H61A H 0.8519 0.8712 0.1708 0.084 Uiso 0.464(4) 1 calc PR . 2
H61B H 0.9534 0.8028 0.1375 0.084 Uiso 0.464(4) 1 calc PR . 2
Cl62 Cl 0.9620(5) 0.9488(3) 0.0918(4) 0.133(2) Uani 0.464(4) 1 d P . 2
Cl63 Cl 0.8132(3) 0.8761(2) 0.0358(2) 0.0748(12) Uani 0.464(4) 1 d P . 2
C71 C 1.274(4) 0.597(3) 0.181(3) 0.123(14) Uiso 0.205(5) 1 d P . .
H71A H 1.2788 0.6085 0.2350 0.148 Uiso 0.205(5) 1 calc PR . .
H71B H 1.3450 0.5937 0.1531 0.148 Uiso 0.205(5) 1 calc PR . .
Cl72 Cl 1.1727(12) 0.6742(11) 0.1233(12) 0.171(7) Uani 0.205(5) 1 d P . .
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_3
O7 Tl1 O4 59.73(7) .
O7 Tl1 O16 157.66(7) .
O4 Tl1 O16 111.47(6) .
O7 Tl1 O13 118.80(7) .
O4 Tl1 O13 155.07(7) .
O16 Tl1 O13 59.44(7) .
O7 Tl1 O1 118.11(7) .
O4 Tl1 O1 58.58(6) .
O16 Tl1 O1 59.29(6) .
O13 Tl1 O1 118.70(7) .
O7 Tl1 O10 59.61(7) .
O4 Tl1 O10 113.57(6) .
O16 Tl1 O10 114.04(7) .
O13 Tl1 O10 59.19(7) .
O1 Tl1 O10 159.36(7) .
O7 Tl1 F25B 94.83(6) .
O4 Tl1 F25B 66.04(6) .
O16 Tl1 F25B 63.52(6) .
O13 Tl1 F25B 90.07(6) .
O1 Tl1 F25B 64.40(6) .
O10 Tl1 F25B 94.99(6) .
O7 Tl1 F13B 103.22(6) 1_565
O4 Tl1 F13B 80.94(6) 1_565
O16 Tl1 F13B 94.88(6) 1_565
O13 Tl1 F13B 121.32(6) 1_565
O1 Tl1 F13B 62.97(6) 1_565
O10 Tl1 F13B 137.19(6) 1_565
F25B Tl1 F13B 126.86(5) 1_565
B2 N1 B1 134.4(2) .
B2 N1 H1A 103.6 .
B1 N1 H1A 103.6 .
B2 N1 H1B 103.6 .
B1 N1 H1B 103.6 .
H1A N1 H1B 105.3 .
N1 B1 C11A 108.8(2) .
N1 B1 C11C 110.0(2) .
C11A B1 C11C 112.8(2) .
N1 B1 C11B 109.0(2) .
C11A B1 C11B 113.3(2) .
C11C B1 C11B 102.8(2) .
C12A C11A C16A 113.3(2) .
C12A C11A B1 125.0(2) .
C16A C11A B1 121.8(2) .
F12A C12A C13A 114.9(2) .
F12A C12A C11A 120.5(2) .
C13A C12A C11A 124.6(3) .
F13A C13A C14A 120.3(3) .
F13A C13A C12A 120.5(3) .
C14A C13A C12A 119.2(3) .
F14A C14A C15A 121.0(3) .
F14A C14A C13A 119.9(3) .
C15A C14A C13A 119.1(3) .
F15A C15A C14A 119.6(3) .
F15A C15A C16A 120.6(3) .
C14A C15A C16A 119.8(3) .
F16A C16A C15A 116.2(2) .
F16A C16A C11A 119.7(2) .
C15A C16A C11A 124.1(3) .
C12B C11B C16B 112.2(3) .
C12B C11B B1 119.3(2) .
C16B C11B B1 128.3(2) .
F12B C12B C13B 115.7(3) .
F12B C12B C11B 119.3(3) .
C13B C12B C11B 125.0(3) .
F13B C13B C14B 119.9(3) .
F13B C13B C12B 120.3(3) .
C14B C13B C12B 119.8(3) .
C13B F13B Tl1 147.85(17) 1_545
F14B C14B C13B 120.8(3) .
F14B C14B C15B 120.7(3) .
C13B C14B C15B 118.5(3) .
F15B C15B C14B 120.2(3) .
F15B C15B C16B 120.2(3) .
C14B C15B C16B 119.6(3) .
F16B C16B C15B 113.9(2) .
F16B C16B C11B 121.2(2) .
C15B C16B C11B 124.8(3) .
C16C C11C C12C 112.7(2) .
C16C C11C B1 121.4(2) .
C12C C11C B1 125.7(2) .
F12C C12C C13C 114.3(2) .
F12C C12C C11C 121.6(2) .
C13C C12C C11C 124.0(3) .
F13C C13C C14C 119.4(3) .
F13C C13C C12C 120.6(3) .
C14C C13C C12C 120.1(3) .
F14C C14C C15C 120.6(3) .
F14C C14C C13C 120.9(3) .
C15C C14C C13C 118.5(3) .
F15C C15C C14C 120.1(2) .
F15C C15C C16C 120.8(3) .
C14C C15C C16C 119.1(3) .
F16C C16C C15C 114.7(2) .
F16C C16C C11C 119.8(2) .
C15C C16C C11C 125.4(3) .
N1 B2 C21A 108.1(2) .
N1 B2 C21C 113.9(2) .
C21A B2 C21C 115.4(2) .
N1 B2 C21B 104.6(2) .
C21A B2 C21B 111.2(2) .
C21C B2 C21B 103.1(2) .
C22A C21A C26A 113.7(3) .
C22A C21A B2 119.3(2) .
C26A C21A B2 127.0(3) .
F22A C22A C23A 115.6(3) .
F22A C22A C21A 119.5(2) .
C23A C22A C21A 124.9(3) .
F23A C23A C24A 120.1(3) .
F23A C23A C22A 121.3(3) .
C24A C23A C22A 118.6(3) .
F24A C24A C25A 120.4(3) .
F24A C24A C23A 120.2(3) .
C25A C24A C23A 119.4(3) .
F25A C25A C24A 120.2(3) .
F25A C25A C26A 119.6(3) .
C24A C25A C26A 120.2(3) .
F26A C26A C21A 121.4(3) .
F26A C26A C25A 115.5(3) .
C21A C26A C25A 123.1(3) .
C26B C21B C22B 112.6(2) .
C26B C21B B2 127.6(2) .
C22B C21B B2 119.8(2) .
F22B C22B C23B 114.8(2) .
F22B C22B C21B 119.6(2) .
C23B C22B C21B 125.5(3) .
F23B C23B C24B 120.4(3) .
F23B C23B C22B 120.9(3) .
C24B C23B C22B 118.7(3) .
F24B C24B C25B 120.4(3) .
F24B C24B C23B 120.6(3) .
C25B C24B C23B 119.0(3) .
F25B C25B C24B 119.7(3) .
F25B C25B C26B 120.2(3) .
C24B C25B C26B 120.2(3) .
C25B F25B Tl1 140.73(18) .
F26B C26B C21B 121.8(2) .
F26B C26B C25B 114.2(2) .
C21B C26B C25B 124.0(3) .
C26C C21C C22C 114.0(3) .
C26C C21C B2 118.8(2) .
C22C C21C B2 126.7(3) .
F22C C22C C23C 115.3(2) .
F22C C22C C21C 121.5(3) .
C23C C22C C21C 123.1(3) .
F23C C23C C24C 119.9(3) .
F23C C23C C22C 120.2(3) .
C24C C23C C22C 119.9(3) .
F24C C24C C23C 120.6(3) .
F24C C24C C25C 119.8(3) .
C23C C24C C25C 119.5(3) .
F25C C25C C24C 120.8(3) .
F25C C25C C26C 120.9(3) .
C24C C25C C26C 118.4(3) .
F26C C26C C21C 119.2(2) .
F26C C26C C25C 115.8(3) .
C21C C26C C25C 125.0(3) .
C18 O1 C2 111.4(2) .
C18 O1 Tl1 116.38(18) .
C2 O1 Tl1 116.80(18) .
O1 C2 C3 109.2(3) .
O1 C2 H2A 109.8 .
C3 C2 H2A 109.8 .
O1 C2 H2B 109.8 .
C3 C2 H2B 109.8 .
H2A C2 H2B 108.3 .
O4 C3 C2 108.6(3) .
O4 C3 H3A 110.0 .
C2 C3 H3A 110.0 .
O4 C3 H3B 110.0 .
C2 C3 H3B 110.0 .
H3A C3 H3B 108.3 .
C3 O4 C5 112.7(2) .
C3 O4 Tl1 114.48(18) .
C5 O4 Tl1 113.22(19) .
O4 C5 C6 108.3(3) .
O4 C5 H5A 110.0 .
C6 C5 H5A 110.0 .
O4 C5 H5B 110.0 .
C6 C5 H5B 110.0 .
H5A C5 H5B 108.4 .
O7 C6 C5 109.4(3) .
O7 C6 H6A 109.8 .
C5 C6 H6A 109.8 .
O7 C6 H6B 109.8 .
C5 C6 H6B 109.8 .
H6A C6 H6B 108.2 .
C6 O7 C8 111.4(2) .
C6 O7 Tl1 114.43(18) .
C8 O7 Tl1 116.7(2) .
O7 C8 C9 109.5(3) .
O7 C8 H8A 109.8 .
C9 C8 H8A 109.8 .
O7 C8 H8B 109.8 .
C9 C8 H8B 109.8 .
H8A C8 H8B 108.2 .
O10 C9 C8 108.8(3) .
O10 C9 H9A 109.9 .
C8 C9 H9A 109.9 .
O10 C9 H9B 109.9 .
C8 C9 H9B 109.9 .
H9A C9 H9B 108.3 .
C11 O10 C9 113.3(3) .
C11 O10 Tl1 109.64(18) .
C9 O10 Tl1 108.5(2) .
O10 C11 C12 108.6(3) .
O10 C11 H11A 110.0 .
C12 C11 H11A 110.0 .
O10 C11 H11B 110.0 .
C12 C11 H11B 110.0 .
H11A C11 H11B 108.4 .
O13 C12 C11 109.2(3) .
O13 C12 H12A 109.8 .
C11 C12 H12A 109.8 .
O13 C12 H12B 109.8 .
C11 C12 H12B 109.8 .
H12A C12 H12B 108.3 .
C12 O13 C14 112.4(3) .
C12 O13 Tl1 115.7(2) .
C14 O13 Tl1 114.91(19) .
O13 C14 C15 109.4(3) .
O13 C14 H14A 109.8 .
C15 C14 H14A 109.8 .
O13 C14 H14B 109.8 .
C15 C14 H14B 109.8 .
H14A C14 H14B 108.2 .
O16 C15 C14 109.3(3) .
O16 C15 H15A 109.8 .
C14 C15 H15A 109.8 .
O16 C15 H15B 109.8 .
C14 C15 H15B 109.8 .
H15A C15 H15B 108.3 .
C15 O16 C17 112.5(3) .
C15 O16 Tl1 112.7(2) .
C17 O16 Tl1 108.94(19) .
O16 C17 C18 108.5(3) .
O16 C17 H17A 110.0 .
C18 C17 H17A 110.0 .
O16 C17 H17B 110.0 .
C18 C17 H17B 110.0 .
H17A C17 H17B 108.4 .
O1 C18 C17 109.6(3) .
O1 C18 H18A 109.8 .
C17 C18 H18A 109.8 .
O1 C18 H18B 109.8 .
C17 C18 H18B 109.8 .
H18A C18 H18B 108.2 .
Cl43 C41 Cl42 111.9(5) .
Cl43 C41 H41A 109.2 .
Cl42 C41 H41A 109.2 .
Cl43 C41 H41B 109.2 .
Cl42 C41 H41B 109.2 .
H41A C41 H41B 107.9 .
C41 Cl43 Cl72 158.8(7) .
Cl52 C51 Cl53 115.4(6) .
Cl52 C51 H51A 108.4 .
Cl53 C51 H51A 108.4 .
Cl52 C51 H51B 108.4 .
Cl53 C51 H51B 108.4 .
H51A C51 H51B 107.5 .
C71 Cl53 C51 128.2(16) .
Cl62 C61 Cl63 106.4(9) .
Cl62 C61 H61A 110.4 .
Cl63 C61 H61A 110.4 .
Cl62 C61 H61B 110.5 .
Cl63 C61 H61B 110.4 .
H61A C61 H61B 108.6 .
Cl72 C71 Cl53 102(3) .
Cl72 C71 H71A 111.1 .
Cl53 C71 H71A 111.2 .
Cl72 C71 H71B 111.4 .
Cl53 C71 H71B 111.4 .
H71A C71 H71B 109.2 .
C71 Cl72 Cl43 134(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tl1 O7 2.855(2) .
Tl1 O4 2.856(2) .
Tl1 O16 2.870(2) .
Tl1 O13 2.875(2) .
Tl1 O1 2.879(2) .
Tl1 O10 2.903(2) .
Tl1 F25B 3.105(2) .
Tl1 F13B 3.1111(18) 1_565
N1 B2 1.625(4) .
N1 B1 1.632(4) .
N1 H1A 0.9000 .
N1 H1B 0.9000 .
B1 C11A 1.639(4) .
B1 C11C 1.671(4) .
B1 C11B 1.672(4) .
C11A C12A 1.389(4) .
C11A C16A 1.392(4) .
C12A F12A 1.357(3) .
C12A C13A 1.382(4) .
C13A F13A 1.342(3) .
C13A C14A 1.380(4) .
C14A F14A 1.343(3) .
C14A C15A 1.369(4) .
C15A F15A 1.343(3) .
C15A C16A 1.383(4) .
C16A F16A 1.346(3) .
C11B C12B 1.388(4) .
C11B C16B 1.393(4) .
C12B F12B 1.352(3) .
C12B C13B 1.379(4) .
C13B F13B 1.344(3) .
C13B C14B 1.371(4) .
F13B Tl1 3.1111(18) 1_545
C14B F14B 1.345(3) .
C14B C15B 1.374(4) .
C15B F15B 1.342(3) .
C15B C16B 1.384(4) .
C16B F16B 1.358(3) .
C11C C16C 1.384(4) .
C11C C12C 1.386(4) .
C12C F12C 1.350(3) .
C12C C13C 1.384(4) .
C13C F13C 1.345(3) .
C13C C14C 1.376(4) .
C14C F14C 1.337(3) .
C14C C15C 1.370(4) .
C15C F15C 1.347(3) .
C15C C16C 1.380(4) .
C16C F16C 1.371(3) .
B2 C21A 1.643(4) .
B2 C21C 1.649(4) .
B2 C21B 1.678(4) .
C21A C22A 1.387(4) .
C21A C26A 1.390(4) .
C22A F22A 1.358(3) .
C22A C23A 1.382(4) .
C23A F23A 1.341(4) .
C23A C24A 1.378(5) .
C24A F24A 1.346(3) .
C24A C25A 1.364(5) .
C25A F25A 1.346(4) .
C25A C26A 1.392(4) .
C26A F26A 1.346(3) .
C21B C26B 1.384(4) .
C21B C22B 1.394(4) .
C22B F22B 1.363(3) .
C22B C23B 1.380(4) .
C23B F23B 1.344(3) .
C23B C24B 1.374(5) .
C24B F24B 1.346(3) .
C24B C25B 1.368(4) .
C25B F25B 1.345(3) .
C25B C26B 1.389(4) .
C26B F26B 1.351(3) .
C21C C26C 1.369(4) .
C21C C22C 1.396(4) .
C22C F22C 1.349(3) .
C22C C23C 1.386(4) .
C23C F23C 1.348(3) .
C23C C24C 1.365(4) .
C24C F24C 1.344(3) .
C24C C25C 1.379(4) .
C25C F25C 1.337(3) .
C25C C26C 1.388(4) .
C26C F26C 1.354(3) .
O1 C18 1.418(4) .
O1 C2 1.421(4) .
C2 C3 1.495(5) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 O4 1.420(4) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
O4 C5 1.427(4) .
C5 C6 1.488(5) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 O7 1.429(4) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
O7 C8 1.430(4) .
C8 C9 1.504(5) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 O10 1.416(5) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
O10 C11 1.415(4) .
C11 C12 1.489(6) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 O13 1.419(4) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
O13 C14 1.433(5) .
C14 C15 1.483(6) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 O16 1.418(4) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
O16 C17 1.424(4) .
C17 C18 1.495(5) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C41 Cl43 1.721(10) .
C41 Cl42 1.786(12) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
Cl43 Cl72 1.896(13) .
C51 Cl52 1.563(11) .
C51 Cl53 1.753(11) .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
Cl53 C71 1.71(4) .
C61 Cl62 1.705(14) .
C61 Cl63 1.746(15) .
C61 H61A 0.9700 .
C61 H61B 0.9700 .
C71 Cl72 1.58(4) .
C71 H71A 0.9700 .
C71 H71B 0.9700 .
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_4
B2 N1 B1 C11A -4.5(4) .
B2 N1 B1 C11C 119.5(3) .
B2 N1 B1 C11B -128.5(3) .
N1 B1 C11A C12A -100.9(3) .
C11C B1 C11A C12A 136.7(3) .
C11B B1 C11A C12A 20.5(4) .
N1 B1 C11A C16A 77.3(3) .
C11C B1 C11A C16A -45.1(3) .
C11B B1 C11A C16A -161.4(2) .
C16A C11A C12A F12A -176.7(2) .
B1 C11A C12A F12A 1.6(4) .
C16A C11A C12A C13A 0.7(4) .
B1 C11A C12A C13A 178.9(3) .
F12A C12A C13A F13A -0.2(4) .
C11A C12A C13A F13A -177.7(3) .
F12A C12A C13A C14A 177.7(3) .
C11A C12A C13A C14A 0.2(5) .
F13A C13A C14A F14A -1.4(5) .
C12A C13A C14A F14A -179.2(3) .
F13A C13A C14A C15A 177.5(3) .
C12A C13A C14A C15A -0.4(5) .
F14A C14A C15A F15A -0.5(4) .
C13A C14A C15A F15A -179.3(3) .
F14A C14A C15A C16A 178.5(3) .
C13A C14A C15A C16A -0.4(5) .
F15A C15A C16A F16A 0.5(4) .
C14A C15A C16A F16A -178.4(3) .
F15A C15A C16A C11A -179.7(3) .
C14A C15A C16A C11A 1.4(5) .
C12A C11A C16A F16A 178.3(2) .
B1 C11A C16A F16A 0.0(4) .
C12A C11A C16A C15A -1.5(4) .
B1 C11A C16A C15A -179.8(3) .
N1 B1 C11B C12B 173.7(2) .
C11A B1 C11B C12B 52.4(3) .
C11C B1 C11B C12B -69.6(3) .
N1 B1 C11B C16B -10.9(4) .
C11A B1 C11B C16B -132.2(3) .
C11C B1 C11B C16B 105.7(3) .
C16B C11B C12B F12B -178.6(2) .
B1 C11B C12B F12B -2.5(4) .
C16B C11B C12B C13B 2.0(4) .
B1 C11B C12B C13B 178.1(3) .
F12B C12B C13B F13B -2.5(4) .
C11B C12B C13B F13B 176.9(3) .
F12B C12B C13B C14B 178.8(3) .
C11B C12B C13B C14B -1.8(5) .
C14B C13B F13B Tl1 -92.2(4) 1_545
C12B C13B F13B Tl1 89.2(4) 1_545
F13B C13B C14B F14B 0.1(4) .
C12B C13B C14B F14B 178.8(3) .
F13B C13B C14B C15B -178.4(3) .
C12B C13B C14B C15B 0.3(4) .
F14B C14B C15B F15B 1.8(4) .
C13B C14B C15B F15B -179.7(3) .
F14B C14B C15B C16B -177.8(3) .
C13B C14B C15B C16B 0.6(4) .
F15B C15B C16B F16B 0.3(4) .
C14B C15B C16B F16B 179.9(3) .
F15B C15B C16B C11B -179.9(3) .
C14B C15B C16B C11B -0.3(4) .
C12B C11B C16B F16B 178.9(2) .
B1 C11B C16B F16B 3.2(4) .
C12B C11B C16B C15B -0.9(4) .
B1 C11B C16B C15B -176.6(3) .
N1 B1 C11C C16C 39.1(3) .
C11A B1 C11C C16C 160.8(2) .
C11B B1 C11C C16C -76.8(3) .
N1 B1 C11C C12C -145.8(3) .
C11A B1 C11C C12C -24.1(4) .
C11B B1 C11C C12C 98.3(3) .
C16C C11C C12C F12C 178.7(2) .
B1 C11C C12C F12C 3.2(4) .
C16C C11C C12C C13C -1.6(4) .
B1 C11C C12C C13C -177.1(3) .
F12C C12C C13C F13C 0.3(4) .
C11C C12C C13C F13C -179.4(3) .
F12C C12C C13C C14C 179.1(3) .
C11C C12C C13C C14C -0.6(5) .
F13C C13C C14C F14C 0.8(5) .
C12C C13C C14C F14C -178.0(3) .
F13C C13C C14C C15C -179.8(3) .
C12C C13C C14C C15C 1.4(5) .
F14C C14C C15C F15C -0.2(4) .
C13C C14C C15C F15C -179.6(3) .
F14C C14C C15C C16C 179.5(3) .
C13C C14C C15C C16C 0.1(4) .
F15C C15C C16C F16C -3.6(4) .
C14C C15C C16C F16C 176.6(2) .
F15C C15C C16C C11C 177.0(3) .
C14C C15C C16C C11C -2.7(4) .
C12C C11C C16C F16C -175.9(2) .
B1 C11C C16C F16C -0.2(4) .
C12C C11C C16C C15C 3.3(4) .
B1 C11C C16C C15C 179.0(3) .
B1 N1 B2 C21A 40.4(4) .
B1 N1 B2 C21C -89.2(3) .
B1 N1 B2 C21B 159.0(3) .
N1 B2 C21A C22A 59.1(3) .
C21C B2 C21A C22A -172.1(2) .
C21B B2 C21A C22A -55.2(3) .
N1 B2 C21A C26A -121.2(3) .
C21C B2 C21A C26A 7.6(4) .
C21B B2 C21A C26A 124.5(3) .
C26A C21A C22A F22A 178.8(2) .
B2 C21A C22A F22A -1.4(4) .
C26A C21A C22A C23A -2.0(4) .
B2 C21A C22A C23A 177.7(3) .
F22A C22A C23A F23A -0.4(4) .
C21A C22A C23A F23A -179.6(3) .
F22A C22A C23A C24A 179.7(3) .
C21A C22A C23A C24A 0.5(5) .
F23A C23A C24A F24A 0.5(5) .
C22A C23A C24A F24A -179.7(3) .
F23A C23A C24A C25A -178.8(3) .
C22A C23A C24A C25A 1.1(5) .
F24A C24A C25A F25A -0.7(5) .
C23A C24A C25A F25A 178.5(3) .
F24A C24A C25A C26A 179.8(3) .
C23A C24A C25A C26A -1.0(5) .
C22A C21A C26A F26A -175.9(3) .
B2 C21A C26A F26A 4.3(4) .
C22A C21A C26A C25A 2.1(4) .
B2 C21A C26A C25A -177.6(3) .
F25A C25A C26A F26A -2.1(4) .
C24A C25A C26A F26A 177.5(3) .
F25A C25A C26A C21A 179.8(3) .
C24A C25A C26A C21A -0.7(5) .
N1 B2 C21B C26B -130.8(3) .
C21A B2 C21B C26B -14.4(4) .
C21C B2 C21B C26B 109.8(3) .
N1 B2 C21B C22B 51.2(3) .
C21A B2 C21B C22B 167.6(2) .
C21C B2 C21B C22B -68.2(3) .
C26B C21B C22B F22B -178.0(2) .
B2 C21B C22B F22B 0.3(4) .
C26B C21B C22B C23B 0.8(4) .
B2 C21B C22B C23B 179.1(3) .
F22B C22B C23B F23B -1.0(4) .
C21B C22B C23B F23B -179.9(3) .
F22B C22B C23B C24B 179.0(3) .
C21B C22B C23B C24B 0.1(5) .
F23B C23B C24B F24B 0.6(5) .
C22B C23B C24B F24B -179.4(3) .
F23B C23B C24B C25B 179.4(3) .
C22B C23B C24B C25B -0.5(5) .
F24B C24B C25B F25B -1.4(5) .
C23B C24B C25B F25B 179.8(3) .
F24B C24B C25B C26B 178.9(3) .
C23B C24B C25B C26B 0.0(5) .
C22B C21B C26B F26B 177.7(3) .
B2 C21B C26B F26B -0.4(4) .
C22B C21B C26B C25B -1.4(4) .
B2 C21B C26B C25B -179.5(3) .
F25B C25B C26B F26B 2.1(4) .
C24B C25B C26B F26B -178.1(3) .
F25B C25B C26B C21B -178.7(3) .
C24B C25B C26B C21B 1.1(5) .
N1 B2 C21C C26C -177.2(2) .
C21A B2 C21C C26C 56.9(3) .
C21B B2 C21C C26C -64.5(3) .
N1 B2 C21C C22C -5.8(4) .
C21A B2 C21C C22C -131.7(3) .
C21B B2 C21C C22C 106.9(3) .
C26C C21C C22C F22C 176.8(2) .
B2 C21C C22C F22C 5.0(4) .
C26C C21C C22C C23C -2.1(4) .
B2 C21C C22C C23C -173.9(3) .
F22C C22C C23C F23C 1.7(4) .
C21C C22C C23C F23C -179.3(2) .
F22C C22C C23C C24C -177.4(2) .
C21C C22C C23C C24C 1.5(4) .
F23C C23C C24C F24C 1.4(4) .
C22C C23C C24C F24C -179.5(3) .
F23C C23C C24C C25C -179.3(3) .
C22C C23C C24C C25C -0.1(4) .
F24C C24C C25C F25C 0.0(4) .
C23C C24C C25C F25C -179.3(3) .
F24C C24C C25C C26C 178.8(3) .
C23C C24C C25C C26C -0.5(4) .
C22C C21C C26C F26C -177.4(2) .
B2 C21C C26C F26C -4.9(4) .
C22C C21C C26C C25C 1.4(4) .
B2 C21C C26C C25C 173.9(3) .
F25C C25C C26C F26C -2.5(4) .
C24C C25C C26C F26C 178.7(3) .
F25C C25C C26C C21C 178.6(3) .
C24C C25C C26C C21C -0.2(4) .
O1 C2 C3 O4 -64.2(3) .
C2 C3 O4 C5 -174.1(3) .
C3 O4 C5 C6 174.9(3) .
Tl1 O4 C5 C6 -53.2(3) .
O4 C5 C6 O7 67.8(3) .
C5 C6 O7 C8 177.7(3) .
C5 C6 O7 Tl1 -47.2(3) .
C6 O7 C8 C9 170.3(3) .
Tl1 O7 C8 C9 36.4(4) .
O7 C8 C9 O10 -67.7(4) .
C8 C9 O10 C11 -176.2(3) .
C8 C9 O10 Tl1 61.8(3) .
C9 O10 C11 C12 178.6(3) .
Tl1 O10 C11 C12 -60.0(3) .
O10 C11 C12 O13 69.8(4) .
C11 C12 O13 C14 -176.2(3) .
C11 C12 O13 Tl1 -41.4(3) .
C12 O13 C14 C15 179.6(3) .
Tl1 O13 C14 C15 44.5(4) .
O13 C14 C15 O16 -67.3(4) .
C14 C15 O16 C17 178.4(3) .
C14 C15 O16 Tl1 54.8(4) .
C15 O16 C17 C18 171.1(3) .
Tl1 O16 C17 C18 -63.2(3) .
C2 O1 C18 C17 -172.6(3) .
Tl1 O1 C18 C17 -35.2(3) .
O16 C17 C18 O1 67.3(4) .
