#------------------------------------------------------------------------------
#$Date: 2025-11-25 12:46:59 +0100 (Tue 25 de Nov de 2025) $
#$Revision: 303377 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/12/7251288.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_7251288
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, C4 H4 N2, C2 H4 Cl2'
_chemical_formula_sum            'C62 H29 B Cl2 F42 N2 Te'
_chemical_formula_weight         1809.18
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_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                108.699(11)
_cell_angle_beta                 107.411(10)
_cell_angle_gamma                107.874(14)
_cell_formula_units_Z            2
_cell_length_a                   14.990(9)
_cell_length_b                   16.789(10)
_cell_length_c                   17.126(9)
_cell_measurement_reflns_used    9638
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.33
_cell_measurement_theta_min      2.19
_cell_volume                     3487(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX4'
_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 0.996
_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  0.0596
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_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            133349
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.862
_diffrn_reflns_theta_min         2.088
_diffrn_source                   'Mo-ImuS 3.0 microfocus tube'
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7172
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.562
_refine_diff_density_min         -1.935
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1023
_refine_ls_number_reflns         16539
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0530
_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)+(0.0641P)²+9.2257P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1388
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14134
_reflns_number_total             16539
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00866b2.cif
_cod_data_source_block           evmap250305
_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_original_cell_volume        3487(3)
_cod_database_code               7251288
_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   0.914
_shelx_estimated_absorpt_t_max   0.931
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 0.25059(2) 0.27688(2) 0.46739(2) 0.01935(7) Uani 1 1 d . . . . .
C1 C 0.1842(2) 0.2971(2) 0.5619(2) 0.0195(6) Uani 1 1 d . . . . .
C2 C 0.0771(2) 0.2693(2) 0.5275(2) 0.0216(6) Uani 1 1 d . . . . .
H2 H 0.033470 0.235402 0.463172 0.026 Uiso 1 1 calc R U . . .
C3 C 0.0351(3) 0.2920(2) 0.5890(2) 0.0231(6) Uani 1 1 d . . . . .
C4 C 0.0994(3) 0.3431(2) 0.6834(2) 0.0222(6) Uani 1 1 d . . . . .
H4 H 0.070516 0.359352 0.725046 0.027 Uiso 1 1 calc R U . . .
C5 C 0.2058(3) 0.3700(2) 0.7159(2) 0.0204(6) Uani 1 1 d . . . . .
C6 C 0.2497(2) 0.3472(2) 0.6558(2) 0.0204(6) Uani 1 1 d . . . . .
H6 H 0.322607 0.365353 0.678426 0.025 Uiso 1 1 calc R U . . .
C7 C -0.0805(3) 0.2625(3) 0.5545(3) 0.0302(8) Uani 1 1 d . . . . .
F1 F -0.13421(17) 0.19742(19) 0.46697(16) 0.0470(7) Uani 1 1 d . . . . .
F2 F -0.1012(2) 0.3363(2) 0.5604(2) 0.0527(7) Uani 1 1 d . . . . .
F3 F -0.11924(17) 0.22838(18) 0.60337(16) 0.0415(6) Uani 1 1 d . . . . .
C8 C 0.2749(3) 0.4244(2) 0.8180(2) 0.0247(7) Uani 1 1 d . . . . .
F4 F 0.2690(2) 0.36906(17) 0.85913(16) 0.0451(6) Uani 1 1 d . . . . .
F5 F 0.24848(19) 0.48982(17) 0.85848(15) 0.0406(6) Uani 1 1 d . . . . .
F6 F 0.37546(17) 0.46849(18) 0.83825(15) 0.0422(6) Uani 1 1 d . . . . .
C9 C 0.3555(3) 0.2309(2) 0.5307(2) 0.0224(6) Uani 1 1 d . . . . .
C10 C 0.3313(3) 0.1762(2) 0.5746(2) 0.0237(6) Uani 1 1 d . . . . .
H10 H 0.268718 0.162491 0.581808 0.028 Uiso 1 1 calc R U . . .
C11 C 0.4002(3) 0.1419(3) 0.6077(3) 0.0302(7) Uani 1 1 d . . . . .
C12 C 0.4915(3) 0.1622(3) 0.5976(3) 0.0349(8) Uani 1 1 d . . . . .
H12 H 0.537994 0.138404 0.620143 0.042 Uiso 1 1 calc R U . . .
C13 C 0.5151(3) 0.2175(3) 0.5546(3) 0.0332(8) Uani 1 1 d . . . . .
C14 C 0.4482(3) 0.2532(2) 0.5215(2) 0.0260(7) Uani 1 1 d . . . . .
H14 H 0.465222 0.291987 0.493055 0.031 Uiso 1 1 calc R U . . .
C15 C 0.3727(3) 0.0809(3) 0.6536(3) 0.0405(9) Uani 1 1 d . . . . .
F7 F 0.3372(3) 0.1156(2) 0.7121(2) 0.0692(9) Uani 1 1 d . . . . .
F8 F 0.2971(4) -0.0021(2) 0.5948(3) 0.0979(15) Uani 1 1 d . . . . .
F9 F 0.4518(3) 0.0727(4) 0.7013(4) 0.134(2) Uani 1 1 d . . . . .
C16 C 0.6140(3) 0.2369(3) 0.5425(4) 0.0464(11) Uani 1 1 d . . . . .
F10 F 0.6163(3) 0.1578(2) 0.4953(3) 0.0754(10) Uani 1 1 d . . . . .
F11 F 0.6980(2) 0.2812(3) 0.6227(2) 0.0746(10) Uani 1 1 d . . . . .
F12 F 0.6260(2) 0.2876(3) 0.4977(3) 0.0690(9) Uani 1 1 d . . . . .
C17 C 0.1296(2) 0.1402(2) 0.3705(2) 0.0200(6) Uani 1 1 d . . . . .
C18 C 0.0815(3) 0.0741(2) 0.3955(2) 0.0218(6) Uani 1 1 d . . . . .
H18 H 0.099984 0.089376 0.458333 0.026 Uiso 1 1 calc R U . . .
C19 C 0.0058(3) -0.0147(2) 0.3269(2) 0.0246(7) Uani 1 1 d . . . . .
C20 C -0.0226(3) -0.0377(3) 0.2349(2) 0.0307(8) Uani 1 1 d . . . . .
H20 H -0.074732 -0.098491 0.188490 0.037 Uiso 1 1 calc R U . . .
C21 C 0.0261(4) 0.0291(3) 0.2117(3) 0.0411(10) Uani 1 1 d . . . . .
C22 C 0.1018(3) 0.1186(3) 0.2784(2) 0.0322(8) Uani 1 1 d . . . . .
H22 H 0.134113 0.164206 0.261532 0.039 Uiso 1 1 calc R U . . .
C23 C -0.0468(4) -0.0856(3) 0.3538(3) 0.0429(10) Uani 1 1 d . . . . .
F13 F -0.1097(3) -0.0630(3) 0.3887(3) 0.0829(11) Uani 1 1 d . . . . .
F14 F 0.0212(2) -0.0899(2) 0.4212(2) 0.0652(9) Uani 1 1 d . . . . .
F15 F -0.1035(4) -0.1704(2) 0.2855(2) 0.0994(16) Uani 1 1 d . . . . .
C24 C -0.0012(5) 0.0058(4) 0.1133(3) 0.077(2) Uani 1 1 d D . . . .
F16 F -0.0915(8) -0.0616(7) 0.0520(7) 0.0596(17) Uani 0.531(10) 1 d D . P A 1
F17 F 0.0667(5) -0.0435(4) 0.0900(3) 0.0596(17) Uani 0.531(10) 1 d D . P A 1
F18 F 0.0343(6) 0.0717(4) 0.0969(3) 0.0596(17) Uani 0.531(10) 1 d D . P A 1
F18A F -0.0249(6) 0.0848(5) 0.0994(4) 0.063(2) Uani 0.469(10) 1 d D . P A 2
F17A F 0.0636(5) 0.0070(6) 0.0872(4) 0.063(2) Uani 0.469(10) 1 d D . P A 2
F16A F -0.0974(8) -0.0648(9) 0.0582(8) 0.063(2) Uani 0.469(10) 1 d D . P A 2
B1 B 0.2571(3) 0.7585(2) -0.0015(3) 0.0204(7) Uani 1 1 d . . . . .
C25 C 0.1386(2) 0.6862(2) -0.0278(2) 0.0210(6) Uani 1 1 d . . . . .
C26 C 0.1010(2) 0.5881(2) -0.0696(2) 0.0203(6) Uani 1 1 d . . . . .
H26 H 0.147621 0.562502 -0.078532 0.024 Uiso 1 1 calc R U . . .
C27 C -0.0029(3) 0.5271(2) -0.0985(2) 0.0234(6) Uani 1 1 d . . . . .
C28 C -0.0733(3) 0.5609(2) -0.0850(2) 0.0286(7) Uani 1 1 d . . . . .
H28 H -0.143242 0.519421 -0.102826 0.034 Uiso 1 1 calc R U . . .
C29 C -0.0380(3) 0.6580(3) -0.0445(3) 0.0316(8) Uani 1 1 d . . . . .
C30 C 0.0644(3) 0.7185(2) -0.0179(3) 0.0277(7) Uani 1 1 d . . . . .
H30 H 0.085244 0.784233 0.007943 0.033 Uiso 1 1 calc R U . . .
C31 C -0.0401(3) 0.4234(2) -0.1501(2) 0.0275(7) Uani 1 1 d . . . . .
F19 F 0.03444(18) 0.39561(14) -0.12596(17) 0.0380(5) Uani 1 1 d . . . . .
F20 F -0.0727(2) 0.39569(17) -0.24120(15) 0.0438(6) Uani 1 1 d . . . . .
F21 F -0.12088(19) 0.37196(15) -0.14089(18) 0.0443(6) Uani 1 1 d . . . . .
C32 C -0.1097(3) 0.7001(3) -0.0275(4) 0.0458(11) Uani 1 1 d . . . . .
F22 F -0.1259(2) 0.7473(2) -0.0773(2) 0.0665(9) Uani 1 1 d . . . . .
F23 F -0.2035(2) 0.6368(2) -0.0503(3) 0.0773(11) Uani 1 1 d . . . . .
F24 F -0.0702(2) 0.7620(2) 0.0612(2) 0.0634(9) Uani 1 1 d . . . . .
C33 C 0.2994(2) 0.8593(2) 0.0872(2) 0.0220(6) Uani 1 1 d . . . . .
C34 C 0.3747(3) 0.9436(2) 0.1010(2) 0.0253(7) Uani 1 1 d . . . . .
H34 H 0.398885 0.943333 0.055631 0.030 Uiso 1 1 calc R U . . .
C35 C 0.4147(3) 1.0277(2) 0.1797(3) 0.0291(7) Uani 1 1 d . . . . .
C36 C 0.3833(3) 1.0319(2) 0.2487(3) 0.0292(7) Uani 1 1 d . . . . .
H36 H 0.410394 1.089666 0.301728 0.035 Uiso 1 1 calc R U . . .
C37 C 0.3110(3) 0.9492(2) 0.2379(2) 0.0275(7) Uani 1 1 d . . . . .
C38 C 0.2709(3) 0.8647(2) 0.1589(2) 0.0243(7) Uani 1 1 d . . . . .
H38 H 0.222413 0.808961 0.153662 0.029 Uiso 1 1 calc R U . . .
C39 C 0.4907(4) 1.1173(3) 0.1891(3) 0.0442(10) Uani 1 1 d . . . . .
F25 F 0.4407(3) 1.1666(2) 0.1642(3) 0.0757(10) Uani 1 1 d . . . . .
F26 F 0.5632(3) 1.1748(2) 0.2741(2) 0.0908(14) Uani 1 1 d . . . . .
F27 F 0.5382(2) 1.10367(18) 0.1355(2) 0.0575(8) Uani 1 1 d . . . . .
C40 C 0.2776(3) 0.9499(3) 0.3119(3) 0.0383(9) Uani 1 1 d D . . . .
F28 F 0.3528(14) 0.9550(14) 0.3830(8) 0.086(4) Uani 0.60(3) 1 d D . P B 1
F29 F 0.2659(10) 1.0255(7) 0.3511(10) 0.059(3) Uani 0.60(3) 1 d D . P B 1
F30 F 0.1930(14) 0.8781(8) 0.2893(10) 0.106(6) Uani 0.60(3) 1 d D . P B 1
F28A F 0.3163(19) 0.914(2) 0.3627(18) 0.103(8) Uani 0.40(3) 1 d D . P B 2
F29A F 0.1728(7) 0.8979(14) 0.2740(11) 0.070(5) Uani 0.40(3) 1 d D . P B 2
F30A F 0.292(2) 1.0337(9) 0.3660(16) 0.076(6) Uani 0.40(3) 1 d D . P B 2
C41 C 0.2455(2) 0.7653(2) -0.0978(2) 0.0217(6) Uani 1 1 d . . . . .
C42 C 0.2392(3) 0.6909(2) -0.1704(2) 0.0231(6) Uani 1 1 d . . . . .
H42 H 0.247835 0.640588 -0.160652 0.028 Uiso 1 1 calc R U . . .
C43 C 0.2208(3) 0.6884(2) -0.2563(2) 0.0263(7) Uani 1 1 d . . . . .
C44 C 0.2094(3) 0.7612(3) -0.2731(3) 0.0299(7) Uani 1 1 d . . . . .
H44 H 0.198051 0.760187 -0.331112 0.036 Uiso 1 1 calc R U . . .
C45 C 0.2150(3) 0.8357(3) -0.2024(3) 0.0308(8) Uani 1 1 d . . . . .
C46 C 0.2317(3) 0.8370(2) -0.1174(2) 0.0251(7) Uani 1 1 d . . . . .
H46 H 0.233858 0.888282 -0.070936 0.030 Uiso 1 1 calc R U . . .
C47 C 0.2099(3) 0.6048(3) -0.3320(3) 0.0340(8) Uani 1 1 d . . . . .
F31 F 0.1175(2) 0.5315(2) -0.3701(3) 0.0802(12) Uani 1 1 d . . . . .
F32 F 0.2761(3) 0.5707(2) -0.3024(2) 0.0658(9) Uani 1 1 d . . . . .
F33 F 0.2252(4) 0.6206(2) -0.3982(2) 0.0965(15) Uani 1 1 d . . . . .
C48 C 0.2084(4) 0.9167(3) -0.2190(3) 0.0440(10) Uani 1 1 d . . . . .
F34 F 0.2886(3) 0.9623(3) -0.2312(4) 0.0965(14) Uani 1 1 d . . . . .
F35 F 0.1223(3) 0.8885(2) -0.29517(18) 0.0608(8) Uani 1 1 d . . . . .
F36 F 0.2038(3) 0.9794(2) -0.15087(19) 0.0679(10) Uani 1 1 d . . . . .
C49 C 0.3449(2) 0.7219(2) 0.0314(2) 0.0209(6) Uani 1 1 d . . . . .
C50 C 0.3404(2) 0.6723(2) 0.0839(2) 0.0214(6) Uani 1 1 d . . . . .
H50 H 0.280765 0.653344 0.095008 0.026 Uiso 1 1 calc R U . . .
C51 C 0.4207(3) 0.6502(2) 0.1199(2) 0.0233(6) Uani 1 1 d . . . . .
C52 C 0.5094(3) 0.6768(2) 0.1051(2) 0.0257(7) Uani 1 1 d . . . . .
H52 H 0.563956 0.661395 0.129187 0.031 Uiso 1 1 calc R U . . .
C53 C 0.5160(3) 0.7267(2) 0.0541(2) 0.0246(7) Uani 1 1 d . . . . .
C54 C 0.4354(3) 0.7482(2) 0.0180(2) 0.0230(6) Uani 1 1 d . . . . .
H54 H 0.441849 0.781839 -0.016930 0.028 Uiso 1 1 calc R U . . .
C55 C 0.4141(3) 0.5969(3) 0.1748(3) 0.0286(7) Uani 1 1 d . . . . .
F37 F 0.33810(19) 0.5911(2) 0.20123(19) 0.0463(6) Uani 1 1 d . . . . .
F38 F 0.50341(17) 0.63506(16) 0.25210(15) 0.0366(5) Uani 1 1 d . . . . .
F39 F 0.3981(2) 0.50787(16) 0.12846(18) 0.0481(6) Uani 1 1 d . . . . .
C56 C 0.6121(3) 0.7559(3) 0.0393(3) 0.0338(8) Uani 1 1 d . . . . .
F40 F 0.6170(2) 0.8118(3) -0.0010(3) 0.0666(9) Uani 1 1 d . . . . .
F41 F 0.6194(2) 0.6816(2) -0.01407(19) 0.0540(7) Uani 1 1 d . . . . .
F42 F 0.70044(17) 0.8003(2) 0.11792(17) 0.0463(6) Uani 1 1 d . . . . .
N1 N 0.4259(3) 0.4645(2) 0.6121(2) 0.0388(8) Uani 1 1 d . . . . .
C57 C 0.4664(3) 0.5331(3) 0.6778(3) 0.0326(8) Uani 1 1 d . . . . .
C58 C 0.5169(3) 0.6199(3) 0.7639(3) 0.0347(8) Uani 1 1 d . . . . .
H58A H 0.511533 0.603695 0.813577 0.042 Uiso 1 1 calc R U . . .
H58B H 0.479171 0.658226 0.757371 0.042 Uiso 1 1 calc R U . . .
C59 C 0.6323(3) 0.6785(3) 0.7914(3) 0.0329(8) Uani 1 1 d . . . . .
H59A H 0.663978 0.731738 0.853369 0.039 Uiso 1 1 calc R U . . .
H59B H 0.669487 0.639130 0.794680 0.039 Uiso 1 1 calc R U . . .
C60 C 0.6465(3) 0.7150(2) 0.7266(3) 0.0292(7) Uani 1 1 d . . . . .
N2 N 0.6579(3) 0.7431(2) 0.6760(2) 0.0374(7) Uani 1 1 d . . . . .
Cl1 Cl 0.70942(19) 0.53050(17) 0.6317(2) 0.1144(8) Uani 1 1 d . . . . .
C61 C 0.8241(6) 0.5052(6) 0.6529(7) 0.101(3) Uani 1 1 d . . . . .
H61A H 0.823655 0.472217 0.691526 0.121 Uiso 1 1 calc R U . . .
H61B H 0.815208 0.461379 0.593261 0.121 Uiso 1 1 calc R U . . .
C62 C 0.9265(6) 0.5857(7) 0.6971(7) 0.106(3) Uani 1 1 d . . . . .
H62A H 0.979741 0.562491 0.697026 0.127 Uiso 1 1 calc R U . . .
H62B H 0.942880 0.622799 0.761908 0.127 Uiso 1 1 calc R U . . .
Cl2 Cl 0.93581(17) 0.6603(3) 0.6439(3) 0.197(2) 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
C9 Te1 C17 95.67(13) . . ?
C9 Te1 C1 97.97(13) . . ?
C17 Te1 C1 95.28(13) . . ?
C2 C1 C6 121.6(3) . . ?
C2 C1 Te1 118.6(2) . . ?
C6 C1 Te1 119.4(2) . . ?
C1 C2 C3 118.8(3) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C2 C3 C4 120.6(3) . . ?
C2 C3 C7 120.3(3) . . ?
C4 C3 C7 119.1(3) . . ?
C5 C4 C3 119.4(3) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 121.1(3) . . ?
C4 C5 C8 119.3(3) . . ?
C6 C5 C8 119.6(3) . . ?
C1 C6 C5 118.4(3) . . ?
C1 C6 H6 120.8 . . ?
C5 C6 H6 120.8 . . ?
F3 C7 F1 107.7(3) . . ?
F3 C7 F2 106.1(3) . . ?
F1 C7 F2 107.5(3) . . ?
F3 C7 C3 112.2(3) . . ?
F1 C7 C3 112.1(3) . . ?
F2 C7 C3 110.9(3) . . ?
F4 C8 F6 106.3(3) . . ?
F4 C8 F5 106.9(3) . . ?
F6 C8 F5 107.0(3) . . ?
F4 C8 C5 112.1(3) . . ?
F6 C8 C5 112.7(3) . . ?
F5 C8 C5 111.6(3) . . ?
C10 C9 C14 121.0(3) . . ?
C10 C9 Te1 122.3(2) . . ?
C14 C9 Te1 116.6(3) . . ?
C9 C10 C11 119.0(3) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C12 C11 C10 120.5(3) . . ?
C12 C11 C15 120.5(3) . . ?
C10 C11 C15 119.0(3) . . ?
C11 C12 C13 119.8(3) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C14 120.9(3) . . ?
C12 C13 C16 118.8(4) . . ?
C14 C13 C16 120.4(4) . . ?
C13 C14 C9 118.8(3) . . ?
C13 C14 H14 120.6 . . ?
C9 C14 H14 120.6 . . ?
F9 C15 F8 109.4(5) . . ?
F9 C15 F7 105.6(5) . . ?
F8 C15 F7 104.3(4) . . ?
F9 C15 C11 113.2(4) . . ?
F8 C15 C11 111.9(4) . . ?
F7 C15 C11 111.9(3) . . ?
F12 C16 F11 107.9(4) . . ?
F12 C16 F10 106.2(4) . . ?
F11 C16 F10 105.8(4) . . ?
F12 C16 C13 113.1(4) . . ?
F11 C16 C13 111.5(4) . . ?
F10 C16 C13 111.8(4) . . ?
C18 C17 C22 120.8(3) . . ?
C18 C17 Te1 123.2(2) . . ?
C22 C17 Te1 115.9(2) . . ?
C19 C18 C17 118.9(3) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C20 C19 C18 121.1(3) . . ?
C20 C19 C23 120.0(3) . . ?
C18 C19 C23 118.9(3) . . ?
C21 C20 C19 119.0(3) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C20 C21 C22 121.4(3) . . ?
C20 C21 C24 120.2(4) . . ?
C22 C21 C24 118.3(4) . . ?
C21 C22 C17 118.7(3) . . ?
C21 C22 H22 120.6 . . ?
C17 C22 H22 120.6 . . ?
F15 C23 F14 108.0(4) . . ?
F15 C23 F13 107.0(4) . . ?
F14 C23 F13 103.7(4) . . ?
F15 C23 C19 113.4(4) . . ?
F14 C23 C19 112.1(4) . . ?
F13 C23 C19 112.1(4) . . ?
F18 C24 F16 116.5(7) . . ?
F17A C24 F16A 117.1(8) . . ?
F17A C24 C21 119.1(6) . . ?
F18 C24 C21 116.7(5) . . ?
F16 C24 C21 118.1(5) . . ?
F16A C24 C21 111.1(6) . . ?
F17A C24 F18A 102.5(6) . . ?
F16A C24 F18A 97.5(8) . . ?
C21 C24 F18A 105.9(5) . . ?
F18 C24 F17 97.7(5) . . ?
F16 C24 F17 97.9(7) . . ?
C21 C24 F17 104.1(5) . . ?
C25 B1 C33 111.4(3) . . ?
C25 B1 C49 113.7(3) . . ?
C33 B1 C49 103.4(3) . . ?
C25 B1 C41 103.1(3) . . ?
C33 B1 C41 114.6(3) . . ?
C49 B1 C41 111.0(3) . . ?
C26 C25 C30 115.5(3) . . ?
C26 C25 B1 122.7(3) . . ?
C30 C25 B1 121.5(3) . . ?
C27 C26 C25 122.0(3) . . ?
C27 C26 H26 119.0 . . ?
C25 C26 H26 119.0 . . ?
C28 C27 C26 121.2(3) . . ?
C28 C27 C31 119.5(3) . . ?
C26 C27 C31 119.2(3) . . ?
C27 C28 C29 117.8(3) . . ?
C27 C28 H28 121.1 . . ?
C29 C28 H28 121.1 . . ?
C30 C29 C28 121.0(3) . . ?
C30 C29 C32 118.1(3) . . ?
C28 C29 C32 120.8(3) . . ?
C29 C30 C25 122.4(3) . . ?
C29 C30 H30 118.8 . . ?
C25 C30 H30 118.8 . . ?
F21 C31 F19 107.1(3) . . ?
F21 C31 F20 106.2(3) . . ?
F19 C31 F20 105.1(3) . . ?
F21 C31 C27 113.3(3) . . ?
F19 C31 C27 113.5(3) . . ?
F20 C31 C27 111.0(3) . . ?
F23 C32 F24 107.4(4) . . ?
F23 C32 F22 105.6(4) . . ?
F24 C32 F22 106.5(4) . . ?
F23 C32 C29 113.4(3) . . ?
F24 C32 C29 111.8(4) . . ?
F22 C32 C29 111.7(4) . . ?
C38 C33 C34 115.8(3) . . ?
C38 C33 B1 121.6(3) . . ?
C34 C33 B1 122.3(3) . . ?
C35 C34 C33 121.5(3) . . ?
C35 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
C36 C35 C34 121.7(3) . . ?
C36 C35 C39 118.6(3) . . ?
C34 C35 C39 119.7(3) . . ?
C35 C36 C37 118.0(3) . . ?
C35 C36 H36 121.0 . . ?
C37 C36 H36 121.0 . . ?
C36 C37 C38 120.3(3) . . ?
C36 C37 C40 119.8(3) . . ?
C38 C37 C40 119.8(3) . . ?
C33 C38 C37 122.6(3) . . ?
C33 C38 H38 118.7 . . ?
C37 C38 H38 118.7 . . ?
F26 C39 F27 108.0(4) . . ?
F26 C39 F25 105.4(4) . . ?
F27 C39 F25 105.1(4) . . ?
F26 C39 C35 113.3(4) . . ?
F27 C39 C35 113.8(3) . . ?
F25 C39 C35 110.7(4) . . ?
F28A C40 F30A 108.7(12) . . ?
F30 C40 F29 106.5(9) . . ?
F30 C40 F28 106.0(8) . . ?
F29 C40 F28 102.4(8) . . ?
F28A C40 F29A 104.6(10) . . ?
F30A C40 F29A 103.1(10) . . ?
F30 C40 C37 116.5(6) . . ?
F28A C40 C37 116.2(9) . . ?
F30A C40 C37 113.3(10) . . ?
F29 C40 C37 113.8(8) . . ?
F28 C40 C37 110.5(6) . . ?
F29A C40 C37 109.7(8) . . ?
C42 C41 C46 115.5(3) . . ?
C42 C41 B1 119.3(3) . . ?
C46 C41 B1 124.9(3) . . ?
C43 C42 C41 122.4(3) . . ?
C43 C42 H42 118.8 . . ?
C41 C42 H42 118.8 . . ?
C44 C43 C42 120.8(3) . . ?
C44 C43 C47 119.6(3) . . ?
C42 C43 C47 119.6(3) . . ?
C43 C44 C45 118.0(3) . . ?
C43 C44 H44 121.0 . . ?
C45 C44 H44 121.0 . . ?
C44 C45 C46 120.9(3) . . ?
C44 C45 C48 118.0(4) . . ?
C46 C45 C48 121.0(3) . . ?
C45 C46 C41 122.4(3) . . ?
C45 C46 H46 118.8 . . ?
C41 C46 H46 118.8 . . ?
F33 C47 F31 107.5(4) . . ?
F33 C47 F32 106.1(4) . . ?
F31 C47 F32 102.5(4) . . ?
F33 C47 C43 114.2(3) . . ?
F31 C47 C43 112.7(3) . . ?
F32 C47 C43 112.9(3) . . ?
F34 C48 F36 107.5(4) . . ?
F34 C48 F35 105.8(4) . . ?
F36 C48 F35 105.7(4) . . ?
F34 C48 C45 112.4(4) . . ?
F36 C48 C45 113.1(4) . . ?
F35 C48 C45 111.9(4) . . ?
C54 C49 C50 116.1(3) . . ?
C54 C49 B1 121.2(3) . . ?
C50 C49 B1 122.3(3) . . ?
C51 C50 C49 122.0(3) . . ?
C51 C50 H50 119.0 . . ?
C49 C50 H50 119.0 . . ?
C52 C51 C50 120.7(3) . . ?
C52 C51 C55 118.0(3) . . ?
C50 C51 C55 121.3(3) . . ?
C51 C52 C53 118.3(3) . . ?
C51 C52 H52 120.9 . . ?
C53 C52 H52 120.9 . . ?
C54 C53 C52 120.8(3) . . ?
C54 C53 C56 121.3(3) . . ?
C52 C53 C56 118.0(3) . . ?
C53 C54 C49 122.2(3) . . ?
C53 C54 H54 118.9 . . ?
C49 C54 H54 118.9 . . ?
F37 C55 F38 106.2(3) . . ?
F37 C55 F39 106.5(3) . . ?
F38 C55 F39 104.5(3) . . ?
F37 C55 C51 113.7(3) . . ?
F38 C55 C51 112.7(3) . . ?
F39 C55 C51 112.5(3) . . ?
F40 C56 F42 107.2(3) . . ?
F40 C56 F41 106.0(3) . . ?
F42 C56 F41 104.7(3) . . ?
F40 C56 C53 113.8(3) . . ?
F42 C56 C53 112.6(3) . . ?
F41 C56 C53 112.0(3) . . ?
N1 C57 C58 178.0(4) . . ?
C57 C58 C59 113.1(3) . . ?
C57 C58 H58A 109.0 . . ?
C59 C58 H58A 109.0 . . ?
C57 C58 H58B 109.0 . . ?
C59 C58 H58B 109.0 . . ?
H58A C58 H58B 107.8 . . ?
C60 C59 C58 112.5(3) . . ?
C60 C59 H59A 109.1 . . ?
C58 C59 H59A 109.1 . . ?
C60 C59 H59B 109.1 . . ?
C58 C59 H59B 109.1 . . ?
H59A C59 H59B 107.8 . . ?
N2 C60 C59 179.5(4) . . ?
C62 C61 Cl1 116.7(7) . . ?
C62 C61 H61A 108.1 . . ?
Cl1 C61 H61A 108.1 . . ?
C62 C61 H61B 108.1 . . ?
Cl1 C61 H61B 108.1 . . ?
H61A C61 H61B 107.3 . . ?
C61 C62 Cl2 114.0(6) . . ?
C61 C62 H62A 108.8 . . ?
Cl2 C62 H62A 108.8 . . ?
C61 C62 H62B 108.8 . . ?
Cl2 C62 H62B 108.8 . . ?
H62A C62 H62B 107.7 . . ?
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 C9 2.123(3) . ?
Te1 C17 2.124(3) . ?
Te1 C1 2.131(3) . ?
C1 C2 1.393(4) . ?
C1 C6 1.393(5) . ?
C2 C3 1.394(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.396(5) . ?
C3 C7 1.506(5) . ?
C4 C5 1.387(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(4) . ?
C5 C8 1.508(5) . ?
C6 H6 0.9500 . ?
C7 F3 1.327(4) . ?
C7 F1 1.332(4) . ?
C7 F2 1.348(5) . ?
C8 F4 1.333(4) . ?
C8 F6 1.333(4) . ?
C8 F5 1.337(4) . ?
C9 C10 1.393(5) . ?
C9 C14 1.395(5) . ?
C10 C11 1.395(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(5) . ?
C11 C15 1.512(6) . ?
C12 C13 1.387(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.390(5) . ?
C13 C16 1.509(5) . ?
C14 H14 0.9500 . ?
C15 F9 1.298(5) . ?
C15 F8 1.299(6) . ?
C15 F7 1.327(5) . ?
C16 F12 1.325(6) . ?
C16 F11 1.327(6) . ?
C16 F10 1.332(6) . ?
C17 C18 1.390(4) . ?
C17 C22 1.393(5) . ?
C18 C19 1.389(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(5) . ?
C19 C23 1.497(5) . ?
C20 C21 1.379(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.389(5) . ?
C21 C24 1.492(6) . ?
C22 H22 0.9500 . ?
C23 F15 1.308(5) . ?
C23 F14 1.331(5) . ?
C23 F13 1.342(6) . ?
C24 F17A 1.183(8) . ?
C24 F18 1.230(7) . ?
C24 F16 1.290(10) . ?
C24 F16A 1.340(11) . ?
C24 F18A 1.543(9) . ?
C24 F17 1.559(9) . ?
B1 C25 1.637(5) . ?
B1 C33 1.640(5) . ?
B1 C49 1.644(5) . ?
B1 C41 1.650(5) . ?
C25 C26 1.405(4) . ?
C25 C30 1.410(5) . ?
C26 C27 1.398(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.386(5) . ?
C27 C31 1.498(5) . ?
C28 C29 1.394(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.386(5) . ?
C29 C32 1.503(5) . ?
C30 H30 0.9500 . ?
C31 F21 1.340(4) . ?
C31 F19 1.343(4) . ?
C31 F20 1.353(4) . ?
C32 F23 1.321(5) . ?
C32 F24 1.346(6) . ?
C32 F22 1.357(6) . ?
C33 C38 1.401(5) . ?
C33 C34 1.407(5) . ?
C34 C35 1.395(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(5) . ?
C35 C39 1.507(5) . ?
C36 C37 1.389(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.402(5) . ?
C37 C40 1.492(5) . ?
C38 H38 0.9500 . ?
C39 F26 1.319(5) . ?
C39 F27 1.326(5) . ?
C39 F25 1.360(6) . ?
C40 F30 1.295(10) . ?
C40 F28A 1.305(12) . ?
C40 F30A 1.319(12) . ?
C40 F29 1.324(9) . ?
C40 F28 1.348(10) . ?
C40 F29A 1.355(10) . ?
C41 C42 1.406(5) . ?
C41 C46 1.406(5) . ?
C42 C43 1.397(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.390(5) . ?
C43 C47 1.498(5) . ?
C44 C45 1.393(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.394(5) . ?
C45 C48 1.502(5) . ?
C46 H46 0.9500 . ?
C47 F33 1.311(5) . ?
C47 F31 1.326(5) . ?
C47 F32 1.342(5) . ?
C48 F34 1.327(6) . ?
C48 F36 1.332(5) . ?
C48 F35 1.346(5) . ?
C49 C54 1.405(4) . ?
C49 C50 1.409(4) . ?
C50 C51 1.394(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.393(5) . ?
C51 C55 1.494(5) . ?
C52 C53 1.395(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.392(5) . ?
C53 C56 1.497(5) . ?
C54 H54 0.9500 . ?
C55 F37 1.335(4) . ?
C55 F38 1.351(4) . ?
C55 F39 1.352(4) . ?
C56 F40 1.328(5) . ?
C56 F42 1.344(5) . ?
C56 F41 1.348(5) . ?
N1 C57 1.137(5) . ?
C57 C58 1.465(5) . ?
C58 C59 1.534(5) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.467(5) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 N2 1.142(5) . ?
Cl1 C61 1.854(9) . ?
C61 C62 1.460(10) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 Cl2 1.766(8) . ?
C62 H62A 0.9900 . ?
C62 H62B 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 -0.3(5) . . . . ?
Te1 C1 C2 C3 -172.7(2) . . . . ?
C1 C2 C3 C4 1.1(5) . . . . ?
C1 C2 C3 C7 -179.6(3) . . . . ?
C2 C3 C4 C5 -1.1(5) . . . . ?
C7 C3 C4 C5 179.5(3) . . . . ?
C3 C4 C5 C6 0.3(5) . . . . ?
C3 C4 C5 C8 -179.4(3) . . . . ?
C2 C1 C6 C5 -0.5(5) . . . . ?
Te1 C1 C6 C5 171.9(2) . . . . ?
C4 C5 C6 C1 0.5(5) . . . . ?
C8 C5 C6 C1 -179.8(3) . . . . ?
C2 C3 C7 F3 136.2(3) . . . . ?
C4 C3 C7 F3 -44.4(4) . . . . ?
C2 C3 C7 F1 14.8(5) . . . . ?
C4 C3 C7 F1 -165.8(3) . . . . ?
C2 C3 C7 F2 -105.3(4) . . . . ?
C4 C3 C7 F2 74.1(4) . . . . ?
C4 C5 C8 F4 78.5(4) . . . . ?
C6 C5 C8 F4 -101.2(4) . . . . ?
C4 C5 C8 F6 -161.7(3) . . . . ?
C6 C5 C8 F6 18.6(4) . . . . ?
C4 C5 C8 F5 -41.4(4) . . . . ?
C6 C5 C8 F5 138.9(3) . . . . ?
C14 C9 C10 C11 -1.4(5) . . . . ?
Te1 C9 C10 C11 174.5(3) . . . . ?
C9 C10 C11 C12 0.3(5) . . . . ?
C9 C10 C11 C15 -178.8(3) . . . . ?
C10 C11 C12 C13 0.3(6) . . . . ?
C15 C11 C12 C13 179.4(4) . . . . ?
C11 C12 C13 C14 0.2(6) . . . . ?
C11 C12 C13 C16 -178.6(4) . . . . ?
C12 C13 C14 C9 -1.2(6) . . . . ?
C16 C13 C14 C9 177.6(4) . . . . ?
C10 C9 C14 C13 1.8(5) . . . . ?
Te1 C9 C14 C13 -174.3(3) . . . . ?
C12 C11 C15 F9 17.1(7) . . . . ?
C10 C11 C15 F9 -163.8(5) . . . . ?
C12 C11 C15 F8 -107.0(5) . . . . ?
C10 C11 C15 F8 72.1(5) . . . . ?
C12 C11 C15 F7 136.3(4) . . . . ?
C10 C11 C15 F7 -44.6(5) . . . . ?
C12 C13 C16 F12 177.8(4) . . . . ?
C14 C13 C16 F12 -1.1(6) . . . . ?
C12 C13 C16 F11 -60.4(6) . . . . ?
C14 C13 C16 F11 120.8(4) . . . . ?
C12 C13 C16 F10 57.9(6) . . . . ?
C14 C13 C16 F10 -120.9(4) . . . . ?
C22 C17 C18 C19 0.8(5) . . . . ?
Te1 C17 C18 C19 -177.6(2) . . . . ?
C17 C18 C19 C20 -0.6(5) . . . . ?
C17 C18 C19 C23 -179.4(3) . . . . ?
C18 C19 C20 C21 0.4(6) . . . . ?
C23 C19 C20 C21 179.3(4) . . . . ?
C19 C20 C21 C22 -0.6(7) . . . . ?
C19 C20 C21 C24 178.7(5) . . . . ?
C20 C21 C22 C17 0.8(7) . . . . ?
C24 C21 C22 C17 -178.5(5) . . . . ?
C18 C17 C22 C21 -1.0(6) . . . . ?
Te1 C17 C22 C21 177.5(3) . . . . ?
C20 C19 C23 F15 11.6(6) . . . . ?
C18 C19 C23 F15 -169.5(4) . . . . ?
C20 C19 C23 F14 134.3(4) . . . . ?
C18 C19 C23 F14 -46.8(5) . . . . ?
C20 C19 C23 F13 -109.6(4) . . . . ?
C18 C19 C23 F13 69.2(5) . . . . ?
C20 C21 C24 F17A -116.3(7) . . . . ?
C22 C21 C24 F17A 63.0(9) . . . . ?
C20 C21 C24 F18 170.4(7) . . . . ?
C22 C21 C24 F18 -10.3(9) . . . . ?
C20 C21 C24 F16 23.8(11) . . . . ?
C22 C21 C24 F16 -156.9(8) . . . . ?
C20 C21 C24 F16A 24.3(11) . . . . ?
C22 C21 C24 F16A -156.4(9) . . . . ?
C20 C21 C24 F18A 129.1(5) . . . . ?
C22 C21 C24 F18A -51.5(7) . . . . ?
C20 C21 C24 F17 -83.3(6) . . . . ?
C22 C21 C24 F17 96.0(5) . . . . ?
C33 B1 C25 C26 -151.1(3) . . . . ?
C49 B1 C25 C26 -34.8(4) . . . . ?
C41 B1 C25 C26 85.5(3) . . . . ?
C33 B1 C25 C30 35.2(4) . . . . ?
C49 B1 C25 C30 151.5(3) . . . . ?
C41 B1 C25 C30 -88.2(4) . . . . ?
C30 C25 C26 C27 -0.6(5) . . . . ?
B1 C25 C26 C27 -174.7(3) . . . . ?
C25 C26 C27 C28 -1.6(5) . . . . ?
C25 C26 C27 C31 174.6(3) . . . . ?
C26 C27 C28 C29 2.1(5) . . . . ?
C31 C27 C28 C29 -174.0(3) . . . . ?
C27 C28 C29 C30 -0.6(6) . . . . ?
C27 C28 C29 C32 -179.9(4) . . . . ?
C28 C29 C30 C25 -1.7(6) . . . . ?
C32 C29 C30 C25 177.6(4) . . . . ?
C26 C25 C30 C29 2.2(5) . . . . ?
B1 C25 C30 C29 176.4(3) . . . . ?
C28 C27 C31 F21 -30.0(5) . . . . ?
C26 C27 C31 F21 153.7(3) . . . . ?
C28 C27 C31 F19 -152.5(3) . . . . ?
C26 C27 C31 F19 31.3(4) . . . . ?
C28 C27 C31 F20 89.3(4) . . . . ?
C26 C27 C31 F20 -86.9(4) . . . . ?
C30 C29 C32 F23 -176.2(4) . . . . ?
C28 C29 C32 F23 3.2(7) . . . . ?
C30 C29 C32 F24 -54.6(6) . . . . ?
C28 C29 C32 F24 124.7(4) . . . . ?
C30 C29 C32 F22 64.7(5) . . . . ?
C28 C29 C32 F22 -116.0(4) . . . . ?
C25 B1 C33 C38 33.9(4) . . . . ?
C49 B1 C33 C38 -88.6(3) . . . . ?
C41 B1 C33 C38 150.4(3) . . . . ?
C25 B1 C33 C34 -153.0(3) . . . . ?
C49 B1 C33 C34 84.5(4) . . . . ?
C41 B1 C33 C34 -36.4(4) . . . . ?
C38 C33 C34 C35 -2.4(5) . . . . ?
B1 C33 C34 C35 -175.9(3) . . . . ?
C33 C34 C35 C36 0.9(6) . . . . ?
C33 C34 C35 C39 -176.6(4) . . . . ?
C34 C35 C36 C37 0.7(6) . . . . ?
C39 C35 C36 C37 178.3(4) . . . . ?
C35 C36 C37 C38 -0.7(5) . . . . ?
C35 C36 C37 C40 178.0(3) . . . . ?
C34 C33 C38 C37 2.5(5) . . . . ?
B1 C33 C38 C37 176.1(3) . . . . ?
C36 C37 C38 C33 -1.0(5) . . . . ?
C40 C37 C38 C33 -179.7(3) . . . . ?
C36 C35 C39 F26 38.0(6) . . . . ?
C34 C35 C39 F26 -144.4(4) . . . . ?
C36 C35 C39 F27 161.9(4) . . . . ?
C34 C35 C39 F27 -20.5(6) . . . . ?
C36 C35 C39 F25 -80.1(5) . . . . ?
C34 C35 C39 F25 97.5(4) . . . . ?
C36 C37 C40 F30 163.4(13) . . . . ?
C38 C37 C40 F30 -17.9(14) . . . . ?
C36 C37 C40 F28A -104.8(16) . . . . ?
C38 C37 C40 F28A 73.9(16) . . . . ?
C36 C37 C40 F30A 22.2(14) . . . . ?
C38 C37 C40 F30A -159.2(14) . . . . ?
C36 C37 C40 F29 38.9(8) . . . . ?
C38 C37 C40 F29 -142.5(7) . . . . ?
C36 C37 C40 F28 -75.6(10) . . . . ?
C38 C37 C40 F28 103.0(10) . . . . ?
C36 C37 C40 F29A 136.8(11) . . . . ?
C38 C37 C40 F29A -44.5(11) . . . . ?
C25 B1 C41 C42 -76.8(3) . . . . ?
C33 B1 C41 C42 162.0(3) . . . . ?
C49 B1 C41 C42 45.3(4) . . . . ?
C25 B1 C41 C46 97.2(4) . . . . ?
C33 B1 C41 C46 -24.0(4) . . . . ?
C49 B1 C41 C46 -140.7(3) . . . . ?
C46 C41 C42 C43 0.1(5) . . . . ?
B1 C41 C42 C43 174.7(3) . . . . ?
C41 C42 C43 C44 1.0(5) . . . . ?
C41 C42 C43 C47 -177.1(3) . . . . ?
C42 C43 C44 C45 -1.1(5) . . . . ?
C47 C43 C44 C45 177.0(3) . . . . ?
C43 C44 C45 C46 0.1(6) . . . . ?
C43 C44 C45 C48 176.8(4) . . . . ?
C44 C45 C46 C41 1.1(6) . . . . ?
C48 C45 C46 C41 -175.5(4) . . . . ?
C42 C41 C46 C45 -1.2(5) . . . . ?
B1 C41 C46 C45 -175.4(3) . . . . ?
C44 C43 C47 F33 22.0(6) . . . . ?
C42 C43 C47 F33 -159.9(4) . . . . ?
C44 C43 C47 F31 -101.1(4) . . . . ?
C42 C43 C47 F31 77.0(5) . . . . ?
C44 C43 C47 F32 143.3(4) . . . . ?
C42 C43 C47 F32 -38.5(5) . . . . ?
C44 C45 C48 F34 -64.5(5) . . . . ?
C46 C45 C48 F34 112.2(5) . . . . ?
C44 C45 C48 F36 173.6(4) . . . . ?
C46 C45 C48 F36 -9.7(6) . . . . ?
C44 C45 C48 F35 54.3(5) . . . . ?
C46 C45 C48 F35 -128.9(4) . . . . ?
C25 B1 C49 C54 151.5(3) . . . . ?
C33 B1 C49 C54 -87.6(4) . . . . ?
C41 B1 C49 C54 35.8(4) . . . . ?
C25 B1 C49 C50 -36.2(4) . . . . ?
C33 B1 C49 C50 84.7(3) . . . . ?
C41 B1 C49 C50 -152.0(3) . . . . ?
C54 C49 C50 C51 -0.4(5) . . . . ?
B1 C49 C50 C51 -173.0(3) . . . . ?
C49 C50 C51 C52 0.1(5) . . . . ?
C49 C50 C51 C55 -179.6(3) . . . . ?
C50 C51 C52 C53 0.5(5) . . . . ?
C55 C51 C52 C53 -179.9(3) . . . . ?
C51 C52 C53 C54 -0.8(5) . . . . ?
C51 C52 C53 C56 179.4(3) . . . . ?
C52 C53 C54 C49 0.5(5) . . . . ?
C56 C53 C54 C49 -179.7(3) . . . . ?
C50 C49 C54 C53 0.1(5) . . . . ?
B1 C49 C54 C53 172.8(3) . . . . ?
C52 C51 C55 F37 167.1(3) . . . . ?
C50 C51 C55 F37 -13.3(5) . . . . ?
C52 C51 C55 F38 46.1(4) . . . . ?
C50 C51 C55 F38 -134.3(3) . . . . ?
C52 C51 C55 F39 -71.7(4) . . . . ?
C50 C51 C55 F39 108.0(4) . . . . ?
C54 C53 C56 F40 7.3(5) . . . . ?
C52 C53 C56 F40 -172.9(4) . . . . ?
C54 C53 C56 F42 129.5(4) . . . . ?
C52 C53 C56 F42 -50.8(5) . . . . ?
C54 C53 C56 F41 -112.9(4) . . . . ?
C52 C53 C56 F41 66.9(4) . . . . ?
C57 C58 C59 C60 65.6(5) . . . . ?
Cl1 C61 C62 Cl2 -51.1(10) . . . . ?
