#------------------------------------------------------------------------------
#$Date: 2025-11-25 12:46:59 +0100 (Tue 25 de Nov de 2025) $
#$Revision: 303377 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/12/7251291.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_7251291
loop_
_publ_author_name
'Groslambert, Loic'
'Padilla-Hernandez, Andres'
'Hasija, Avantika'
'Aubert, Emmanuel'
'Pale, Patrick'
'Mamane, Victor'
_publ_section_title
;
 Supramolecular Assemblies Involving Triaryltelluronium Cations: Combining
 Chalcogen Bonding, Hydrogen Bonding and Lone Pair--pi Interactions
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D5CE00866B
_journal_year                    2025
_chemical_formula_moiety
'C32 H12 B F24, C24 H9 F18 Te, C3 H2 N2, C2 H4 Cl2'
_chemical_formula_sum            'C61 H27 B Cl2 F42 N2 Te'
_chemical_formula_weight         1795.15
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-08-26 deposited with the CCDC.	2025-11-25 downloaded from the CCDC.
;
_cell_angle_alpha                109.1290(10)
_cell_angle_beta                 108.0990(10)
_cell_angle_gamma                107.3530(10)
_cell_formula_units_Z            2
_cell_length_a                   14.7696(5)
_cell_length_b                   16.7718(6)
_cell_length_c                   17.1031(5)
_cell_measurement_reflns_used    9818
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.91
_cell_measurement_theta_min      2.44
_cell_volume                     3406.3(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/3(Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker PHOTON-III CPAD'
_diffrn_measurement_method       'φ and ω shuterless scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            149992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.935
_diffrn_reflns_theta_min         2.102
_diffrn_source                   'Mo-ImuS 3.0 microfocus tube'
_exptl_absorpt_coefficient_mu    0.672
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.375
_refine_diff_density_min         -2.274
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     967
_refine_ls_number_reflns         16331
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0714P)²+12.0207P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1440
_refine_ls_wR_factor_ref         0.1532
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14026
_reflns_number_total             16331
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00866b2.cif
_cod_data_source_block           evmlg241113
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_database_code               7251291
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.900
_shelx_estimated_absorpt_t_max   0.936
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.74947(2) 0.78071(2) -0.02632(2) 0.02064(7) Uani 1 1 d . . . . .
C1 C 0.6835(3) 0.8014(2) 0.0678(2) 0.0201(6) Uani 1 1 d . . . . .
C2 C 0.5738(3) 0.7707(2) 0.0326(2) 0.0213(6) Uani 1 1 d . . . . .
H2 H 0.528658 0.735875 -0.032415 0.026 Uiso 1 1 calc R U . . .
C3 C 0.5320(3) 0.7922(2) 0.0950(2) 0.0216(6) Uani 1 1 d . . . . .
C4 C 0.5980(3) 0.8443(2) 0.1896(2) 0.0229(7) Uani 1 1 d . . . . .
H4 H 0.568713 0.859106 0.231427 0.028 Uiso 1 1 calc R U . . .
C5 C 0.7066(3) 0.8748(2) 0.2231(2) 0.0217(7) Uani 1 1 d . . . . .
C6 C 0.7510(3) 0.8534(2) 0.1629(2) 0.0206(6) Uani 1 1 d . . . . .
H6 H 0.825598 0.873673 0.186053 0.025 Uiso 1 1 calc R U . . .
C7 C 0.4142(3) 0.7604(3) 0.0595(3) 0.0286(8) Uani 1 1 d . . . . .
F1 F 0.3904(2) 0.83310(19) 0.0661(2) 0.0441(6) Uani 1 1 d . . . . .
F2 F 0.37664(18) 0.72461(18) 0.10782(17) 0.0359(5) Uani 1 1 d . . . . .
F3 F 0.35935(19) 0.6955(2) -0.02923(17) 0.0461(7) Uani 1 1 d . . . . .
C8 C 0.7773(3) 0.9309(3) 0.3261(3) 0.0296(8) Uani 1 1 d . . . . .
F4 F 0.7676(3) 0.8779(2) 0.36839(19) 0.0610(9) Uani 1 1 d . . . . .
F5 F 0.7535(2) 0.99935(19) 0.36463(17) 0.0468(7) Uani 1 1 d . . . . .
F6 F 0.8793(2) 0.9707(2) 0.34750(18) 0.0550(8) Uani 1 1 d . . . . .
C9 C 0.8549(3) 0.7320(2) 0.0346(2) 0.0233(7) Uani 1 1 d . . . . .
C10 C 0.8312(3) 0.6779(2) 0.0782(3) 0.0252(7) Uani 1 1 d . . . . .
H10 H 0.768610 0.665478 0.086417 0.030 Uiso 1 1 calc R U . . .
C11 C 0.9009(3) 0.6420(3) 0.1099(3) 0.0311(8) Uani 1 1 d . . . . .
C12 C 0.9918(3) 0.6603(3) 0.0975(3) 0.0362(9) Uani 1 1 d . . . . .
H12 H 1.038605 0.635253 0.118491 0.043 Uiso 1 1 calc R U . . .
C13 C 1.0144(3) 0.7155(3) 0.0545(3) 0.0336(9) Uani 1 1 d . . . . .
C14 C 0.9469(3) 0.7523(3) 0.0232(3) 0.0268(7) Uani 1 1 d . . . . .
H14 H 0.963087 0.790693 -0.005586 0.032 Uiso 1 1 calc R U . . .
C15 C 0.8745(4) 0.5820(3) 0.1560(3) 0.0410(10) Uani 1 1 d . . . . .
F7 F 0.8425(3) 0.6193(2) 0.2174(2) 0.0655(9) Uani 1 1 d . . . . .
F8 F 0.7944(4) 0.4994(2) 0.0958(3) 0.0854(13) Uani 1 1 d . . . . .
F9 F 0.9548(3) 0.5711(4) 0.2006(4) 0.122(2) Uani 1 1 d . . . . .
C16 C 1.1142(4) 0.7347(4) 0.0420(4) 0.0484(12) Uani 1 1 d . . . . .
F10 F 1.1186(3) 0.6561(3) -0.0020(3) 0.0809(12) Uani 1 1 d . . . . .
F11 F 1.2002(2) 0.7857(3) 0.1220(3) 0.0830(13) Uani 1 1 d . . . . .
F12 F 1.1214(3) 0.7807(3) -0.0074(3) 0.0805(12) Uani 1 1 d . . . . .
C17 C 0.6260(3) 0.6451(2) -0.1268(2) 0.0220(7) Uani 1 1 d . . . . .
C18 C 0.5795(3) 0.5769(2) -0.1042(2) 0.0219(7) Uani 1 1 d . . . . .
H18 H 0.599422 0.590834 -0.041044 0.026 Uiso 1 1 calc R U . . .
C19 C 0.5034(3) 0.4878(2) -0.1749(3) 0.0249(7) Uani 1 1 d . . . . .
C20 C 0.4726(3) 0.4668(3) -0.2673(3) 0.0311(8) Uani 1 1 d . . . . .
H20 H 0.420706 0.405618 -0.315306 0.037 Uiso 1 1 calc R U . . .
C21 C 0.5187(4) 0.5363(3) -0.2884(3) 0.0366(9) Uani 1 1 d . . . . .
C22 C 0.5964(3) 0.6258(3) -0.2188(3) 0.0306(8) Uani 1 1 d . . . . .
H22 H 0.628486 0.672851 -0.233956 0.037 Uiso 1 1 calc R U . . .
C23 C 0.4533(4) 0.4144(3) -0.1499(3) 0.0395(10) Uani 1 1 d . . . . .
F13 F 0.5249(3) 0.4114(2) -0.0824(2) 0.0641(9) Uani 1 1 d . . . . .
F14 F 0.3898(3) 0.4344(3) -0.1137(3) 0.0811(12) Uani 1 1 d . . . . .
F15 F 0.3987(4) 0.3300(2) -0.2194(2) 0.1004(18) Uani 1 1 d . . . . .
C24 C 0.4886(5) 0.5170(4) -0.3873(3) 0.0610(16) Uani 1 1 d . . . . .
F16 F 0.4817(5) 0.5906(3) -0.3996(2) 0.112(2) Uani 1 1 d . . . . .
F17 F 0.5587(3) 0.5006(5) -0.4116(2) 0.143(3) Uani 1 1 d . . . . .
F18 F 0.3966(3) 0.4444(2) -0.44652(18) 0.0599(8) Uani 1 1 d . . . . .
B1 B 0.2475(3) 0.7375(3) 0.5067(3) 0.0217(7) Uani 1 1 d . . . . .
C25 C 0.2060(3) 0.6363(2) 0.4173(2) 0.0228(7) Uani 1 1 d . . . . .
C26 C 0.1311(3) 0.5511(3) 0.4014(3) 0.0264(7) Uani 1 1 d . . . . .
H26 H 0.105861 0.550444 0.446065 0.032 Uiso 1 1 calc R U . . .
C27 C 0.0925(3) 0.4673(3) 0.3221(3) 0.0306(8) Uani 1 1 d . . . . .
C28 C 0.1249(3) 0.4648(3) 0.2538(3) 0.0318(8) Uani 1 1 d . . . . .
H28 H 0.098502 0.407332 0.199820 0.038 Uiso 1 1 calc R U . . .
C29 C 0.1968(3) 0.5485(3) 0.2666(3) 0.0277(7) Uani 1 1 d . . . . .
C30 C 0.2364(3) 0.6323(3) 0.3464(3) 0.0258(7) Uani 1 1 d . . . . .
H30 H 0.285545 0.688730 0.353169 0.031 Uiso 1 1 calc R U . . .
C31 C 0.0176(5) 0.3765(3) 0.3101(4) 0.0499(13) Uani 1 1 d . . . . .
F19 F 0.0697(4) 0.3268(2) 0.3319(4) 0.0885(14) Uani 1 1 d . . . . .
F20 F -0.0580(4) 0.3205(3) 0.2240(3) 0.1062(19) Uani 1 1 d . . . . .
F21 F -0.0305(2) 0.38727(19) 0.3643(2) 0.0526(8) Uani 1 1 d . . . . .
C32 C 0.2305(4) 0.5491(3) 0.1928(3) 0.0367(9) Uani 1 1 d . . . . .
F22 F 0.3293(3) 0.6136(3) 0.2263(3) 0.0914(15) Uani 1 1 d . . . . .
F23 F 0.1693(4) 0.5634(4) 0.1309(3) 0.112(2) Uani 1 1 d . . . . .
F24 F 0.2315(3) 0.4691(2) 0.1455(2) 0.0610(9) Uani 1 1 d . . . . .
C33 C 0.1578(3) 0.7732(2) 0.4730(2) 0.0217(6) Uani 1 1 d . . . . .
C34 C 0.0677(3) 0.7500(3) 0.4886(3) 0.0245(7) Uani 1 1 d . . . . .
H34 H 0.061515 0.716643 0.523607 0.029 Uiso 1 1 calc R U . . .
C35 C -0.0123(3) 0.7741(3) 0.4547(3) 0.0273(7) Uani 1 1 d . . . . .
C36 C -0.0075(3) 0.8221(3) 0.4031(3) 0.0273(7) Uani 1 1 d . . . . .
H36 H -0.062327 0.839232 0.380648 0.033 Uiso 1 1 calc R U . . .
C37 C 0.0793(3) 0.8447(2) 0.3850(2) 0.0237(7) Uani 1 1 d . . . . .
C38 C 0.1599(3) 0.8204(2) 0.4186(2) 0.0222(7) Uani 1 1 d . . . . .
H38 H 0.218081 0.836050 0.404373 0.027 Uiso 1 1 calc R U . . .
C39 C -0.1060(3) 0.7498(3) 0.4754(3) 0.0381(9) Uani 1 1 d . . . . .
F25 F -0.1223(3) 0.6788(3) 0.4957(4) 0.0849(14) Uani 1 1 d . . . . .
F26 F -0.0942(3) 0.8216(3) 0.5468(3) 0.0858(14) Uani 1 1 d . . . . .
F27 F -0.1969(2) 0.7235(3) 0.4046(2) 0.0671(10) Uani 1 1 d . . . . .
C40 C 0.0850(3) 0.8971(3) 0.3295(3) 0.0312(8) Uani 1 1 d . . . . .
F28 F -0.00920(19) 0.8629(2) 0.25565(18) 0.0423(6) Uani 1 1 d . . . . .
F29 F 0.1108(3) 0.98770(19) 0.3776(2) 0.0648(10) Uani 1 1 d . . . . .
F30 F 0.1540(2) 0.8935(2) 0.2947(2) 0.0510(7) Uani 1 1 d . . . . .
C41 C 0.3679(3) 0.8104(2) 0.5345(2) 0.0219(7) Uani 1 1 d . . . . .
C42 C 0.4448(3) 0.7781(3) 0.5302(3) 0.0295(8) Uani 1 1 d . . . . .
H42 H 0.424728 0.712515 0.507220 0.035 Uiso 1 1 calc R U . . .
C43 C 0.5489(3) 0.8392(3) 0.5586(3) 0.0367(9) Uani 1 1 d . . . . .
C44 C 0.5830(3) 0.9358(3) 0.5944(3) 0.0331(8) Uani 1 1 d . . . . .
H44 H 0.654289 0.977400 0.613311 0.040 Uiso 1 1 calc R U . . .
C45 C 0.5087(3) 0.9695(2) 0.6016(2) 0.0239(7) Uani 1 1 d . . . . .
C46 C 0.4041(3) 0.9080(2) 0.5719(2) 0.0211(6) Uani 1 1 d . . . . .
H46 H 0.355291 0.933129 0.577294 0.025 Uiso 1 1 calc R U . . .
C47 C 0.6239(7) 0.8006(6) 0.5472(8) 0.1057(10) Uani 1 1 d . . . . .
F31 F 0.6399(3) 0.7540(3) 0.5998(4) 0.1057(10) Uani 1 1 d . . . . .
F32 F 0.5870(3) 0.7301(3) 0.4621(4) 0.1057(10) Uani 1 1 d . . . . .
F33 F 0.7160(3) 0.8574(3) 0.5675(4) 0.1057(10) Uani 1 1 d . . . . .
C48 C 0.5449(3) 1.0735(3) 0.6475(3) 0.0269(7) Uani 1 1 d . . . . .
F34 F 0.6254(2) 1.12235(17) 0.6363(2) 0.0448(7) Uani 1 1 d . . . . .
F35 F 0.5787(2) 1.10750(18) 0.73986(16) 0.0395(6) Uani 1 1 d . . . . .
F36 F 0.4671(2) 1.09798(17) 0.61825(18) 0.0382(6) Uani 1 1 d . . . . .
C49 C 0.2580(3) 0.7321(2) 0.6030(2) 0.0224(7) Uani 1 1 d . . . . .
C50 C 0.2685(3) 0.6597(3) 0.6234(3) 0.0263(7) Uani 1 1 d . . . . .
H50 H 0.267656 0.607783 0.578243 0.032 Uiso 1 1 calc R U . . .
C51 C 0.2800(3) 0.6622(3) 0.7083(3) 0.0307(8) Uani 1 1 d . . . . .
C52 C 0.2847(3) 0.7372(3) 0.7774(3) 0.0333(8) Uani 1 1 d . . . . .
H52 H 0.293081 0.738492 0.835250 0.040 Uiso 1 1 calc R U . . .
C53 C 0.2768(3) 0.8106(3) 0.7599(3) 0.0322(8) Uani 1 1 d . . . . .
C54 C 0.2637(3) 0.8076(3) 0.6745(3) 0.0273(7) Uani 1 1 d . . . . .
H54 H 0.258291 0.858817 0.664362 0.033 Uiso 1 1 calc R U . . .
C55 C 0.2830(4) 0.5811(3) 0.7256(3) 0.0423(10) Uani 1 1 d . . . . .
F37 F 0.2823(3) 0.5140(2) 0.6570(2) 0.0593(9) Uani 1 1 d . . . . .
F38 F 0.2009(3) 0.5411(3) 0.7398(4) 0.0859(13) Uani 1 1 d . . . . .
F39 F 0.3705(3) 0.6080(2) 0.80224(19) 0.0587(9) Uani 1 1 d . . . . .
C56 C 0.2815(5) 0.8936(3) 0.8317(3) 0.0485(12) Uani 1 1 d D . . . .
F40 F 0.1873(5) 0.9009(4) 0.7980(4) 0.0656(12) Uani 0.7 1 d D . P A 1
F41 F 0.3565(6) 0.9753(4) 0.8599(5) 0.0656(12) Uani 0.7 1 d D . P A 1
F42 F 0.2744(5) 0.8819(4) 0.9041(4) 0.0656(12) Uani 0.7 1 d D . P A 1
F40A F 0.3168(11) 0.8972(8) 0.9157(8) 0.055(2) Uani 0.3 1 d D . P A 2
F41A F 0.3830(11) 0.9706(8) 0.8559(9) 0.055(2) Uani 0.3 1 d D . P A 2
F42A F 0.2208(10) 0.9308(7) 0.8058(8) 0.055(2) Uani 0.3 1 d D . P A 2
C57 C 0.0749(4) 0.1370(3) 0.2490(3) 0.0426(11) Uani 1 1 d . . . . .
H57A H 0.040165 0.168695 0.280329 0.051 Uiso 1 1 calc R U . . .
H57B H 0.132328 0.135266 0.296332 0.051 Uiso 1 1 calc R U . . .
C58 C -0.0036(3) 0.0402(3) 0.1786(3) 0.0303(8) Uani 1 1 d . . . . .
N1 N -0.0644(3) -0.0346(3) 0.1254(3) 0.0408(8) Uani 1 1 d . . . . .
C59 C 0.1207(3) 0.1908(3) 0.2070(3) 0.0350(9) Uani 1 1 d . . . . .
N2 N 0.1569(3) 0.2329(3) 0.1747(3) 0.0429(9) Uani 1 1 d . . . . .
Cl1 Cl 0.2063(2) 0.0259(2) 0.1161(3) 0.1364(12) Uani 1 1 d . . . . .
C60 C 0.3218(6) 0.0092(6) 0.1474(7) 0.088(2) Uani 1 1 d . . . . .
H60A H 0.323960 -0.016684 0.191941 0.105 Uiso 1 1 calc R U . . .
H60B H 0.315733 -0.039132 0.091177 0.105 Uiso 1 1 calc R U . . .
C61 C 0.4198(8) 0.0897(9) 0.1872(8) 0.126(4) Uani 1 1 d . . . . .
H61A H 0.477623 0.070341 0.200917 0.151 Uiso 1 1 calc R U . . .
H61B H 0.429803 0.135024 0.247184 0.151 Uiso 1 1 calc R U . . .
Cl2 Cl 0.43455(17) 0.1475(2) 0.1223(2) 0.1294(11) 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'
F F 0.0171 0.0103 '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'
Te Te -0.5308 1.6751 '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
_geom_angle_publ_flag
C17 Te1 C1 95.95(13) . . ?
C17 Te1 C9 95.40(13) . . ?
C1 Te1 C9 98.64(13) . . ?
C6 C1 C2 121.6(3) . . ?
C6 C1 Te1 119.4(2) . . ?
C2 C1 Te1 118.7(2) . . ?
C3 C2 C1 118.4(3) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 C7 119.5(3) . . ?
C2 C3 C7 119.8(3) . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.8(3) . . ?
C4 C5 C8 119.4(3) . . ?
C6 C5 C8 119.8(3) . . ?
C5 C6 C1 118.5(3) . . ?
C5 C6 H6 120.8 . . ?
C1 C6 H6 120.8 . . ?
F2 C7 F3 107.6(3) . . ?
F2 C7 F1 106.4(3) . . ?
F3 C7 F1 107.0(3) . . ?
F2 C7 C3 112.1(3) . . ?
F3 C7 C3 112.4(3) . . ?
F1 C7 C3 111.0(3) . . ?
F6 C8 F4 106.3(4) . . ?
F6 C8 F5 107.2(3) . . ?
F4 C8 F5 106.9(3) . . ?
F6 C8 C5 112.9(3) . . ?
F4 C8 C5 111.8(3) . . ?
F5 C8 C5 111.4(3) . . ?
C10 C9 C14 121.4(3) . . ?
C10 C9 Te1 122.4(3) . . ?
C14 C9 Te1 116.1(3) . . ?
C9 C10 C11 118.9(3) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C12 C11 C10 120.3(4) . . ?
C12 C11 C15 120.8(4) . . ?
C10 C11 C15 118.9(4) . . ?
C11 C12 C13 119.8(4) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C14 C13 C12 120.9(4) . . ?
C14 C13 C16 120.2(4) . . ?
C12 C13 C16 118.9(4) . . ?
C13 C14 C9 118.7(4) . . ?
C13 C14 H14 120.6 . . ?
C9 C14 H14 120.6 . . ?
F9 C15 F8 109.5(5) . . ?
F9 C15 F7 106.4(5) . . ?
F8 C15 F7 104.7(4) . . ?
F9 C15 C11 112.9(4) . . ?
F8 C15 C11 111.1(4) . . ?
F7 C15 C11 111.8(4) . . ?
F11 C16 F10 107.4(4) . . ?
F11 C16 F12 106.7(5) . . ?
F10 C16 F12 106.0(5) . . ?
F11 C16 C13 111.7(4) . . ?
F10 C16 C13 111.9(5) . . ?
F12 C16 C13 112.8(4) . . ?
C18 C17 C22 120.9(3) . . ?
C18 C17 Te1 123.1(3) . . ?
C22 C17 Te1 116.0(3) . . ?
C17 C18 C19 119.1(3) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
C20 C19 C18 121.1(3) . . ?
C20 C19 C23 120.1(4) . . ?
C18 C19 C23 118.8(3) . . ?
C21 C20 C19 118.9(4) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C20 C21 C22 121.2(4) . . ?
C20 C21 C24 121.0(4) . . ?
C22 C21 C24 117.8(4) . . ?
C17 C22 C21 118.8(4) . . ?
C17 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
F15 C23 F13 107.6(4) . . ?
F15 C23 F14 108.2(5) . . ?
F13 C23 F14 102.9(4) . . ?
F15 C23 C19 113.5(4) . . ?
F13 C23 C19 112.1(4) . . ?
F14 C23 C19 111.9(4) . . ?
F17 C24 F18 107.0(5) . . ?
F17 C24 F16 108.2(6) . . ?
F18 C24 F16 106.0(5) . . ?
F17 C24 C21 110.6(5) . . ?
F18 C24 C21 113.5(4) . . ?
F16 C24 C21 111.3(5) . . ?
C33 B1 C41 113.8(3) . . ?
C33 B1 C49 109.8(3) . . ?
C41 B1 C49 103.8(3) . . ?
C33 B1 C25 103.9(3) . . ?
C41 B1 C25 110.8(3) . . ?
C49 B1 C25 115.0(3) . . ?
C26 C25 C30 115.8(3) . . ?
C26 C25 B1 123.1(3) . . ?
C30 C25 B1 120.8(3) . . ?
C27 C26 C25 121.9(3) . . ?
C27 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
C28 C27 C26 121.3(4) . . ?
C28 C27 C31 118.2(4) . . ?
C26 C27 C31 120.5(4) . . ?
C29 C28 C27 118.0(4) . . ?
C29 C28 H28 121.0 . . ?
C27 C28 H28 121.0 . . ?
C28 C29 C30 120.8(4) . . ?
C28 C29 C32 119.5(4) . . ?
C30 C29 C32 119.7(4) . . ?
C29 C30 C25 122.2(3) . . ?
C29 C30 H30 118.9 . . ?
C25 C30 H30 118.9 . . ?
F20 C31 F21 106.9(5) . . ?
F20 C31 F19 106.0(5) . . ?
F21 C31 F19 105.3(4) . . ?
F20 C31 C27 113.1(4) . . ?
F21 C31 C27 113.8(4) . . ?
F19 C31 C27 111.0(4) . . ?
F23 C32 F24 105.6(4) . . ?
F23 C32 F22 107.0(5) . . ?
F24 C32 F22 103.6(4) . . ?
F23 C32 C29 113.2(4) . . ?
F24 C32 C29 113.6(4) . . ?
F22 C32 C29 113.1(4) . . ?
C34 C33 C38 115.6(3) . . ?
C34 C33 B1 121.8(3) . . ?
C38 C33 B1 122.3(3) . . ?
C35 C34 C33 122.2(3) . . ?
C35 C34 H34 118.9 . . ?
C33 C34 H34 118.9 . . ?
C36 C35 C34 121.2(3) . . ?
C36 C35 C39 118.6(3) . . ?
C34 C35 C39 120.2(4) . . ?
C35 C36 C37 118.2(3) . . ?
C35 C36 H36 120.9 . . ?
C37 C36 H36 120.9 . . ?
C36 C37 C38 120.9(3) . . ?
C36 C37 C40 118.3(3) . . ?
C38 C37 C40 120.8(3) . . ?
C37 C38 C33 121.9(3) . . ?
C37 C38 H38 119.1 . . ?
C33 C38 H38 119.1 . . ?
F26 C39 F25 106.3(4) . . ?
F26 C39 F27 106.9(4) . . ?
F25 C39 F27 104.8(4) . . ?
F26 C39 C35 112.0(4) . . ?
F25 C39 C35 113.1(4) . . ?
F27 C39 C35 113.1(4) . . ?
F29 C40 F30 107.2(4) . . ?
F29 C40 F28 104.8(3) . . ?
F30 C40 F28 105.3(3) . . ?
F29 C40 C37 113.0(3) . . ?
F30 C40 C37 113.6(3) . . ?
F28 C40 C37 112.3(3) . . ?
C46 C41 C42 115.8(3) . . ?
C46 C41 B1 123.1(3) . . ?
C42 C41 B1 120.8(3) . . ?
C43 C42 C41 121.9(4) . . ?
C43 C42 H42 119.0 . . ?
C41 C42 H42 119.0 . . ?
C42 C43 C44 121.5(4) . . ?
C42 C43 C47 119.3(5) . . ?
C44 C43 C47 119.2(5) . . ?
C43 C44 C45 117.5(4) . . ?
C43 C44 H44 121.3 . . ?
C45 C44 H44 121.3 . . ?
C46 C45 C44 120.9(3) . . ?
C46 C45 C48 120.1(3) . . ?
C44 C45 C48 118.9(3) . . ?
C45 C46 C41 122.4(3) . . ?
C45 C46 H46 118.8 . . ?
C41 C46 H46 118.8 . . ?
F33 C47 F32 106.2(8) . . ?
F33 C47 F31 105.2(7) . . ?
F32 C47 F31 100.0(6) . . ?
F33 C47 C43 117.8(7) . . ?
F32 C47 C43 114.3(7) . . ?
F31 C47 C43 111.4(8) . . ?
F34 C48 F36 107.0(3) . . ?
F34 C48 F35 106.4(3) . . ?
F36 C48 F35 105.2(3) . . ?
F34 C48 C45 113.8(3) . . ?
F36 C48 C45 113.1(3) . . ?
F35 C48 C45 110.8(3) . . ?
C54 C49 C50 115.6(3) . . ?
C54 C49 B1 118.7(3) . . ?
C50 C49 B1 125.5(3) . . ?
C51 C50 C49 121.7(3) . . ?
C51 C50 H50 119.2 . . ?
C49 C50 H50 119.2 . . ?
C52 C51 C50 121.5(4) . . ?
C52 C51 C55 117.9(4) . . ?
C50 C51 C55 120.5(4) . . ?
C51 C52 C53 118.1(4) . . ?
C51 C52 H52 121.0 . . ?
C53 C52 H52 121.0 . . ?
C52 C53 C54 120.5(4) . . ?
C52 C53 C56 120.6(4) . . ?
C54 C53 C56 118.8(4) . . ?
C53 C54 C49 122.5(4) . . ?
C53 C54 H54 118.7 . . ?
C49 C54 H54 118.7 . . ?
F37 C55 F38 107.6(4) . . ?
F37 C55 F39 105.9(4) . . ?
F38 C55 F39 105.6(4) . . ?
F37 C55 C51 113.7(4) . . ?
F38 C55 C51 111.5(4) . . ?
F39 C55 C51 112.1(4) . . ?
F42A C56 F40A 123.8(9) . . ?
F41 C56 F42 110.8(5) . . ?
F41 C56 F40 105.3(5) . . ?
F42 C56 F40 97.4(5) . . ?
F42A C56 F41A 96.9(7) . . ?
F40A C56 F41A 93.6(8) . . ?
F42A C56 C53 118.8(6) . . ?
F41 C56 C53 117.3(5) . . ?
F40A C56 C53 112.3(6) . . ?
F42 C56 C53 114.0(4) . . ?
F40 C56 C53 109.7(4) . . ?
F41A C56 C53 102.3(5) . . ?
C59 C57 C58 111.1(4) . . ?
C59 C57 H57A 109.4 . . ?
C58 C57 H57A 109.4 . . ?
C59 C57 H57B 109.4 . . ?
C58 C57 H57B 109.4 . . ?
H57A C57 H57B 108.0 . . ?
N1 C58 C57 178.9(5) . . ?
N2 C59 C57 179.7(5) . . ?
C61 C60 Cl1 116.6(7) . . ?
C61 C60 H60A 108.1 . . ?
Cl1 C60 H60A 108.1 . . ?
C61 C60 H60B 108.1 . . ?
Cl1 C60 H60B 108.1 . . ?
H60A C60 H60B 107.3 . . ?
C60 C61 Cl2 116.7(8) . . ?
C60 C61 H61A 108.1 . . ?
Cl2 C61 H61A 108.1 . . ?
C60 C61 H61B 108.1 . . ?
Cl2 C61 H61B 108.1 . . ?
H61A C61 H61B 107.3 . . ?
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
Te1 C17 2.114(3) . ?
Te1 C1 2.114(3) . ?
Te1 C9 2.117(4) . ?
C1 C6 1.395(5) . ?
C1 C2 1.395(5) . ?
C2 C3 1.394(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.383(5) . ?
C3 C7 1.503(5) . ?
C4 C5 1.382(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(5) . ?
C5 C8 1.504(5) . ?
C6 H6 0.9500 . ?
C7 F2 1.327(5) . ?
C7 F3 1.331(4) . ?
C7 F1 1.347(5) . ?
C8 F6 1.321(5) . ?
C8 F4 1.322(5) . ?
C8 F5 1.328(4) . ?
C9 C10 1.384(5) . ?
C9 C14 1.391(5) . ?
C10 C11 1.399(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(6) . ?
C11 C15 1.505(6) . ?
C12 C13 1.387(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(6) . ?
C13 C16 1.510(6) . ?
C14 H14 0.9500 . ?
C15 F9 1.297(6) . ?
C15 F8 1.307(6) . ?
C15 F7 1.330(6) . ?
C16 F11 1.313(6) . ?
C16 F10 1.320(6) . ?
C16 F12 1.323(6) . ?
C17 C18 1.384(5) . ?
C17 C22 1.388(5) . ?
C18 C19 1.388(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(5) . ?
C19 C23 1.498(5) . ?
C20 C21 1.381(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.393(6) . ?
C21 C24 1.501(6) . ?
C22 H22 0.9500 . ?
C23 F15 1.299(5) . ?
C23 F13 1.329(5) . ?
C23 F14 1.337(6) . ?
C24 F17 1.296(8) . ?
C24 F18 1.306(6) . ?
C24 F16 1.345(8) . ?
B1 C33 1.633(5) . ?
B1 C41 1.637(5) . ?
B1 C49 1.641(5) . ?
B1 C25 1.641(5) . ?
C25 C26 1.399(5) . ?
C25 C30 1.406(5) . ?
C26 C27 1.390(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.387(6) . ?
C27 C31 1.494(6) . ?
C28 C29 1.382(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.392(5) . ?
C29 C32 1.495(6) . ?
C30 H30 0.9500 . ?
C31 F20 1.321(6) . ?
C31 F21 1.332(5) . ?
C31 F19 1.354(7) . ?
C32 F23 1.303(6) . ?
C32 F24 1.327(5) . ?
C32 F22 1.327(6) . ?
C33 C34 1.405(5) . ?
C33 C38 1.408(5) . ?
C34 C35 1.381(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.380(5) . ?
C35 C39 1.505(5) . ?
C36 C37 1.386(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.390(5) . ?
C37 C40 1.494(5) . ?
C38 H38 0.9500 . ?
C39 F26 1.323(6) . ?
C39 F25 1.323(6) . ?
C39 F27 1.323(5) . ?
C40 F29 1.330(5) . ?
C40 F30 1.337(5) . ?
C40 F28 1.348(5) . ?
C41 C46 1.397(5) . ?
C41 C42 1.408(5) . ?
C42 C43 1.385(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.387(6) . ?
C43 C47 1.471(7) . ?
C44 C45 1.396(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.388(5) . ?
C45 C48 1.494(5) . ?
C46 H46 0.9500 . ?
C47 F33 1.263(10) . ?
C47 F32 1.344(11) . ?
C47 F31 1.383(12) . ?
C48 F34 1.335(4) . ?
C48 F36 1.340(5) . ?
C48 F35 1.349(4) . ?
C49 C54 1.402(5) . ?
C49 C50 1.406(5) . ?
C50 C51 1.393(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.381(6) . ?
C51 C55 1.492(6) . ?
C52 C53 1.386(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.395(5) . ?
C53 C56 1.490(6) . ?
C54 H54 0.9500 . ?
C55 F37 1.329(6) . ?
C55 F38 1.336(6) . ?
C55 F39 1.344(6) . ?
C56 F42A 1.288(11) . ?
C56 F41 1.292(8) . ?
C56 F40A 1.339(11) . ?
C56 F42 1.344(7) . ?
C56 F40 1.391(8) . ?
C56 F41A 1.482(13) . ?
C57 C59 1.465(6) . ?
C57 C58 1.468(6) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 N1 1.132(5) . ?
C59 N2 1.143(6) . ?
Cl1 C60 1.759(8) . ?
C60 C61 1.414(12) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 Cl2 1.719(13) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
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
C6 C1 C2 C3 -0.7(5) . . . . ?
Te1 C1 C2 C3 -174.2(2) . . . . ?
C1 C2 C3 C4 1.1(5) . . . . ?
C1 C2 C3 C7 179.9(3) . . . . ?
C2 C3 C4 C5 -0.7(5) . . . . ?
C7 C3 C4 C5 -179.4(3) . . . . ?
C3 C4 C5 C6 -0.3(5) . . . . ?
C3 C4 C5 C8 -179.7(3) . . . . ?
C4 C5 C6 C1 0.8(5) . . . . ?
C8 C5 C6 C1 -179.8(3) . . . . ?
C2 C1 C6 C5 -0.3(5) . . . . ?
Te1 C1 C6 C5 173.2(2) . . . . ?
C4 C3 C7 F2 -45.5(5) . . . . ?
C2 C3 C7 F2 135.8(3) . . . . ?
C4 C3 C7 F3 -166.9(3) . . . . ?
C2 C3 C7 F3 14.4(5) . . . . ?
C4 C3 C7 F1 73.3(4) . . . . ?
C2 C3 C7 F1 -105.4(4) . . . . ?
C4 C5 C8 F6 -167.7(3) . . . . ?
C6 C5 C8 F6 12.9(5) . . . . ?
C4 C5 C8 F4 72.5(4) . . . . ?
C6 C5 C8 F4 -106.9(4) . . . . ?
C4 C5 C8 F5 -46.9(5) . . . . ?
C6 C5 C8 F5 133.6(4) . . . . ?
C14 C9 C10 C11 -1.0(6) . . . . ?
Te1 C9 C10 C11 174.7(3) . . . . ?
C9 C10 C11 C12 -0.1(6) . . . . ?
C9 C10 C11 C15 -179.1(4) . . . . ?
C10 C11 C12 C13 0.7(6) . . . . ?
C15 C11 C12 C13 179.8(4) . . . . ?
C11 C12 C13 C14 -0.3(6) . . . . ?
C11 C12 C13 C16 179.9(4) . . . . ?
C12 C13 C14 C9 -0.8(6) . . . . ?
C16 C13 C14 C9 179.0(4) . . . . ?
C10 C9 C14 C13 1.5(6) . . . . ?
Te1 C9 C14 C13 -174.6(3) . . . . ?
C12 C11 C15 F9 15.8(7) . . . . ?
C10 C11 C15 F9 -165.2(5) . . . . ?
C12 C11 C15 F8 -107.7(5) . . . . ?
C10 C11 C15 F8 71.4(6) . . . . ?
C12 C11 C15 F7 135.8(4) . . . . ?
C10 C11 C15 F7 -45.2(6) . . . . ?
C14 C13 C16 F11 114.5(5) . . . . ?
C12 C13 C16 F11 -65.6(6) . . . . ?
C14 C13 C16 F10 -125.1(5) . . . . ?
C12 C13 C16 F10 54.8(6) . . . . ?
C14 C13 C16 F12 -5.7(7) . . . . ?
C12 C13 C16 F12 174.2(4) . . . . ?
C22 C17 C18 C19 0.9(5) . . . . ?
Te1 C17 C18 C19 -176.1(3) . . . . ?
C17 C18 C19 C20 -0.8(5) . . . . ?
C17 C18 C19 C23 -179.9(4) . . . . ?
C18 C19 C20 C21 -0.3(6) . . . . ?
C23 C19 C20 C21 178.8(4) . . . . ?
C19 C20 C21 C22 1.2(7) . . . . ?
C19 C20 C21 C24 179.6(5) . . . . ?
C18 C17 C22 C21 0.0(6) . . . . ?
Te1 C17 C22 C21 177.2(3) . . . . ?
C20 C21 C22 C17 -1.1(7) . . . . ?
C24 C21 C22 C17 -179.5(5) . . . . ?
C20 C19 C23 F15 13.0(6) . . . . ?
C18 C19 C23 F15 -168.0(4) . . . . ?
C20 C19 C23 F13 135.2(4) . . . . ?
C18 C19 C23 F13 -45.8(6) . . . . ?
C20 C19 C23 F14 -109.8(5) . . . . ?
C18 C19 C23 F14 69.3(5) . . . . ?
C20 C21 C24 F17 -99.3(6) . . . . ?
C22 C21 C24 F17 79.1(7) . . . . ?
C20 C21 C24 F18 20.9(8) . . . . ?
C22 C21 C24 F18 -160.7(5) . . . . ?
C20 C21 C24 F16 140.3(5) . . . . ?
C22 C21 C24 F16 -41.3(7) . . . . ?
C33 B1 C25 C26 -84.6(4) . . . . ?
C41 B1 C25 C26 152.7(3) . . . . ?
C49 B1 C25 C26 35.4(5) . . . . ?
C33 B1 C25 C30 88.6(4) . . . . ?
C41 B1 C25 C30 -34.1(4) . . . . ?
C49 B1 C25 C30 -151.4(3) . . . . ?
C30 C25 C26 C27 2.4(5) . . . . ?
B1 C25 C26 C27 176.0(3) . . . . ?
C25 C26 C27 C28 -1.5(6) . . . . ?
C25 C26 C27 C31 176.2(4) . . . . ?
C26 C27 C28 C29 -0.2(6) . . . . ?
C31 C27 C28 C29 -177.9(4) . . . . ?
C27 C28 C29 C30 0.9(6) . . . . ?
C27 C28 C29 C32 -177.8(4) . . . . ?
C28 C29 C30 C25 0.2(6) . . . . ?
C32 C29 C30 C25 178.8(4) . . . . ?
C26 C25 C30 C29 -1.8(5) . . . . ?
B1 C25 C30 C29 -175.5(3) . . . . ?
C28 C27 C31 F20 -41.1(7) . . . . ?
C26 C27 C31 F20 141.2(5) . . . . ?
C28 C27 C31 F21 -163.4(4) . . . . ?
C26 C27 C31 F21 18.9(7) . . . . ?
C28 C27 C31 F19 78.0(5) . . . . ?
C26 C27 C31 F19 -99.7(5) . . . . ?
C28 C29 C32 F23 89.1(5) . . . . ?
C30 C29 C32 F23 -89.5(6) . . . . ?
C28 C29 C32 F24 -31.3(6) . . . . ?
C30 C29 C32 F24 150.1(4) . . . . ?
C28 C29 C32 F22 -148.9(4) . . . . ?
C30 C29 C32 F22 32.4(6) . . . . ?
C41 B1 C33 C34 -148.9(3) . . . . ?
C49 B1 C33 C34 -33.1(4) . . . . ?
C25 B1 C33 C34 90.4(4) . . . . ?
C41 B1 C33 C38 37.8(5) . . . . ?
C49 B1 C33 C38 153.6(3) . . . . ?
C25 B1 C33 C38 -82.9(4) . . . . ?
C38 C33 C34 C35 -1.6(5) . . . . ?
B1 C33 C34 C35 -175.3(3) . . . . ?
C33 C34 C35 C36 0.3(6) . . . . ?
C33 C34 C35 C39 -178.4(4) . . . . ?
C34 C35 C36 C37 0.8(6) . . . . ?
C39 C35 C36 C37 179.6(4) . . . . ?
C35 C36 C37 C38 -0.5(5) . . . . ?
C35 C36 C37 C40 -179.7(3) . . . . ?
C36 C37 C38 C33 -0.8(5) . . . . ?
C40 C37 C38 C33 178.3(3) . . . . ?
C34 C33 C38 C37 1.8(5) . . . . ?
B1 C33 C38 C37 175.6(3) . . . . ?
C36 C35 C39 F26 -81.8(5) . . . . ?
C34 C35 C39 F26 97.0(5) . . . . ?
C36 C35 C39 F25 158.1(4) . . . . ?
C34 C35 C39 F25 -23.1(6) . . . . ?
C36 C35 C39 F27 39.2(6) . . . . ?
C34 C35 C39 F27 -142.1(4) . . . . ?
C36 C37 C40 F29 74.7(5) . . . . ?
C38 C37 C40 F29 -104.5(4) . . . . ?
C36 C37 C40 F30 -162.9(3) . . . . ?
C38 C37 C40 F30 17.9(5) . . . . ?
C36 C37 C40 F28 -43.6(5) . . . . ?
C38 C37 C40 F28 137.2(4) . . . . ?
C33 B1 C41 C46 31.0(5) . . . . ?
C49 B1 C41 C46 -88.3(4) . . . . ?
C25 B1 C41 C46 147.7(3) . . . . ?
C33 B1 C41 C42 -155.3(3) . . . . ?
C49 B1 C41 C42 85.4(4) . . . . ?
C25 B1 C41 C42 -38.7(5) . . . . ?
C46 C41 C42 C43 -2.1(6) . . . . ?
B1 C41 C42 C43 -176.1(4) . . . . ?
C41 C42 C43 C44 1.3(7) . . . . ?
C41 C42 C43 C47 -176.4(6) . . . . ?
C42 C43 C44 C45 0.5(7) . . . . ?
C47 C43 C44 C45 178.2(6) . . . . ?
C43 C44 C45 C46 -1.4(6) . . . . ?
C43 C44 C45 C48 174.7(4) . . . . ?
C44 C45 C46 C41 0.6(6) . . . . ?
C48 C45 C46 C41 -175.5(3) . . . . ?
C42 C41 C46 C45 1.1(5) . . . . ?
B1 C41 C46 C45 175.1(3) . . . . ?
C42 C43 C47 F33 175.0(8) . . . . ?
C44 C43 C47 F33 -2.8(13) . . . . ?
C42 C43 C47 F32 49.2(11) . . . . ?
C44 C43 C47 F32 -128.5(7) . . . . ?
C42 C43 C47 F31 -63.3(9) . . . . ?
C44 C43 C47 F31 119.0(7) . . . . ?
C46 C45 C48 F34 -152.2(3) . . . . ?
C44 C45 C48 F34 31.7(5) . . . . ?
C46 C45 C48 F36 -29.9(5) . . . . ?
C44 C45 C48 F36 154.0(4) . . . . ?
C46 C45 C48 F35 87.9(4) . . . . ?
C44 C45 C48 F35 -88.2(4) . . . . ?
C33 B1 C49 C54 -45.8(4) . . . . ?
C41 B1 C49 C54 76.3(4) . . . . ?
C25 B1 C49 C54 -162.5(3) . . . . ?
C33 B1 C49 C50 138.4(3) . . . . ?
C41 B1 C49 C50 -99.6(4) . . . . ?
C25 B1 C49 C50 21.6(5) . . . . ?
C54 C49 C50 C51 2.1(5) . . . . ?
B1 C49 C50 C51 178.1(3) . . . . ?
C49 C50 C51 C52 -1.8(6) . . . . ?
C49 C50 C51 C55 175.5(4) . . . . ?
C50 C51 C52 C53 0.4(6) . . . . ?
C55 C51 C52 C53 -177.0(4) . . . . ?
C51 C52 C53 C54 0.6(6) . . . . ?
C51 C52 C53 C56 -179.9(4) . . . . ?
C52 C53 C54 C49 -0.2(6) . . . . ?
C56 C53 C54 C49 -179.7(4) . . . . ?
C50 C49 C54 C53 -1.1(6) . . . . ?
B1 C49 C54 C53 -177.4(4) . . . . ?
C52 C51 C55 F37 -177.5(4) . . . . ?
C50 C51 C55 F37 5.1(6) . . . . ?
C52 C51 C55 F38 60.7(6) . . . . ?
C50 C51 C55 F38 -116.7(5) . . . . ?
C52 C51 C55 F39 -57.4(6) . . . . ?
C50 C51 C55 F39 125.2(4) . . . . ?
C52 C53 C56 F42A -141.8(8) . . . . ?
C54 C53 C56 F42A 37.8(9) . . . . ?
C52 C53 C56 F41 120.6(6) . . . . ?
C54 C53 C56 F41 -59.9(7) . . . . ?
C52 C53 C56 F40A 13.9(9) . . . . ?
C54 C53 C56 F40A -166.5(7) . . . . ?
C52 C53 C56 F42 -11.3(7) . . . . ?
C54 C53 C56 F42 168.3(5) . . . . ?
C52 C53 C56 F40 -119.3(5) . . . . ?
C54 C53 C56 F40 60.2(6) . . . . ?
C52 C53 C56 F41A 113.1(7) . . . . ?
C54 C53 C56 F41A -67.4(7) . . . . ?
Cl1 C60 C61 Cl2 -57.6(11) . . . . ?
