#------------------------------------------------------------------------------
#$Date: 2025-11-25 12:46:59 +0100 (Tue 25 de Nov de 2025) $
#$Revision: 303377 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/12/7251292.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_7251292
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,C10 H14 N2,0.5(C8 H12 N2),C2 H4 Cl2'
_chemical_formula_sum            'C72 H45 B Cl2 F42 N3 Te'
_chemical_formula_weight         1959.42
_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                93.388(2)
_cell_angle_beta                 94.153(3)
_cell_angle_gamma                98.039(3)
_cell_formula_units_Z            2
_cell_length_a                   13.4842(11)
_cell_length_b                   16.5143(14)
_cell_length_c                   17.9535(16)
_cell_measurement_reflns_used    9475
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.80
_cell_measurement_theta_min      2.28
_cell_volume                     3938.5(6)
_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 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  triumph
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0938
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            141555
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.082
_diffrn_reflns_theta_min         1.982
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1934
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.326
_refine_diff_density_min         -1.995
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1104
_refine_ls_number_reflns         18910
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1281
_refine_ls_R_factor_gt           0.0867
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1141P)²+19.2992P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2137
_refine_ls_wR_factor_ref         0.2509
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13218
_reflns_number_total             18910
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00866b2.cif
_cod_data_source_block           epplg230712_02
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multi_scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

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               7251292
_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   0.922
_shelx_estimated_absorpt_t_max   0.943
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 0.73682(3) 0.24299(2) 0.80871(2) 0.03412(12) Uani 1 1 d . . . . .
C1 C 0.8530(5) 0.3030(4) 0.7495(3) 0.0381(12) Uani 1 1 d . . . . .
C2 C 0.9271(5) 0.2632(4) 0.7206(3) 0.0400(13) Uani 1 1 d . . . . .
H2 H 0.925101 0.205651 0.722823 0.048 Uiso 1 1 calc R U . . .
C3 C 1.0048(5) 0.3097(5) 0.6881(3) 0.0457(15) Uani 1 1 d . . . . .
C4 C 1.0077(5) 0.3931(5) 0.6826(3) 0.0481(16) Uani 1 1 d . . . . .
H4 H 1.061360 0.423899 0.660529 0.058 Uiso 1 1 calc R U . . .
C5 C 0.9308(5) 0.4312(4) 0.7099(3) 0.0456(14) Uani 1 1 d . . . . .
C6 C 0.8541(5) 0.3862(4) 0.7440(3) 0.0418(13) Uani 1 1 d . . . . .
H6 H 0.802445 0.412676 0.763586 0.050 Uiso 1 1 calc R U . . .
C7 C 1.0861(6) 0.2673(5) 0.6588(4) 0.0591(19) Uani 1 1 d . . . . .
F1 F 1.0611(5) 0.2321(5) 0.5911(3) 0.100(2) Uani 1 1 d . . . . .
F2 F 1.1085(3) 0.2068(3) 0.7013(2) 0.0625(11) Uani 1 1 d . . . . .
F3 F 1.1719(4) 0.3205(4) 0.6577(4) 0.0955(19) Uani 1 1 d . . . . .
C8 C 0.9332(6) 0.5204(5) 0.7018(4) 0.0589(19) Uani 1 1 d D . . . .
F4 F 1.0314(8) 0.5569(7) 0.7293(6) 0.0762(15) Uani 0.484(7) 1 d D . P A 1
F5 F 0.8779(9) 0.5517(6) 0.7477(6) 0.0762(15) Uani 0.484(7) 1 d D . P A 1
F6 F 0.9253(10) 0.5377(11) 0.6340(6) 0.0762(15) Uani 0.484(7) 1 d D . P A 1
F4A F 0.9856(9) 0.5728(6) 0.7482(5) 0.0762(15) Uani 0.516(7) 1 d D . P A 2
F5A F 0.8366(7) 0.5434(6) 0.7023(6) 0.0762(15) Uani 0.516(7) 1 d D . P A 2
F6A F 0.9564(10) 0.5415(10) 0.6313(6) 0.0762(15) Uani 0.516(7) 1 d D . P A 2
C9 C 0.8125(4) 0.1424(4) 0.8334(3) 0.0360(12) Uani 1 1 d . . . . .
C10 C 0.9094(5) 0.1575(4) 0.8673(3) 0.0389(13) Uani 1 1 d . . . . .
H10 H 0.941507 0.211936 0.880520 0.047 Uiso 1 1 calc R U . . .
C11 C 0.9582(5) 0.0907(4) 0.8815(4) 0.0444(14) Uani 1 1 d . . . . .
C12 C 0.9129(5) 0.0114(4) 0.8622(4) 0.0467(15) Uani 1 1 d . . . . .
H12 H 0.947886 -0.033499 0.871963 0.056 Uiso 1 1 calc R U . . .
C13 C 0.8159(5) -0.0021(4) 0.8284(3) 0.0414(13) Uani 1 1 d . . . . .
C14 C 0.7642(5) 0.0633(4) 0.8142(3) 0.0372(12) Uani 1 1 d . . . . .
H14 H 0.697201 0.054054 0.791838 0.045 Uiso 1 1 calc R U . . .
C15 C 1.0638(6) 0.1052(5) 0.9171(5) 0.0553(18) Uani 1 1 d . . . . .
F7 F 1.0898(5) 0.1770(5) 0.9499(6) 0.160(4) Uani 1 1 d . . . . .
F8 F 1.1287(5) 0.1027(9) 0.8710(4) 0.193(6) Uani 1 1 d . . . . .
F9 F 1.0819(5) 0.0572(5) 0.9673(5) 0.140(3) Uani 1 1 d . . . . .
C16 C 0.7662(6) -0.0886(4) 0.8065(4) 0.0494(16) Uani 1 1 d . . . . .
F10 F 0.8218(4) -0.1261(3) 0.7614(3) 0.0834(16) Uani 1 1 d . . . . .
F11 F 0.7612(5) -0.1341(3) 0.8649(3) 0.0862(17) Uani 1 1 d . . . . .
F12 F 0.6756(4) -0.0938(3) 0.7767(4) 0.108(2) Uani 1 1 d . . . . .
C17 C 0.6440(4) 0.1845(3) 0.7151(3) 0.0344(11) Uani 1 1 d . . . . .
C18 C 0.6837(5) 0.1478(4) 0.6542(3) 0.0378(12) Uani 1 1 d . . . . .
H18 H 0.753147 0.143083 0.655226 0.045 Uiso 1 1 calc R U . . .
C19 C 0.6186(5) 0.1185(4) 0.5924(3) 0.0411(13) Uani 1 1 d . . . . .
C20 C 0.5176(5) 0.1249(4) 0.5897(3) 0.0438(14) Uani 1 1 d . . . . .
H20 H 0.474620 0.105058 0.546330 0.053 Uiso 1 1 calc R U . . .
C21 C 0.4798(5) 0.1606(4) 0.6510(3) 0.0402(13) Uani 1 1 d . . . . .
C22 C 0.5424(4) 0.1912(3) 0.7145(3) 0.0349(12) Uani 1 1 d . . . . .
H22 H 0.516179 0.215996 0.756411 0.042 Uiso 1 1 calc R U . . .
C23 C 0.6614(6) 0.0777(5) 0.5261(4) 0.0582(19) Uani 1 1 d . . . . .
F13 F 0.7470(4) 0.1148(4) 0.5121(3) 0.0895(18) Uani 1 1 d . . . . .
F14 F 0.6753(5) 0.0009(4) 0.5408(3) 0.0967(19) Uani 1 1 d . . . . .
F15 F 0.5976(4) 0.0666(4) 0.4672(3) 0.0905(18) Uani 1 1 d . . . . .
C24 C 0.3700(5) 0.1702(5) 0.6481(4) 0.0492(15) Uani 1 1 d . . . . .
F16 F 0.3351(3) 0.1707(3) 0.7145(3) 0.0702(13) Uani 1 1 d . . . . .
F17 F 0.3558(4) 0.2407(4) 0.6238(5) 0.127(3) Uani 1 1 d . . . . .
F18 F 0.3129(4) 0.1119(5) 0.6071(4) 0.110(2) Uani 1 1 d . . . . .
B1 B 0.3436(5) 0.6396(4) 0.7558(4) 0.0378(14) Uani 1 1 d . . . . .
C25 C 0.3106(5) 0.7288(4) 0.7819(3) 0.0426(14) Uani 1 1 d . . . . .
C26 C 0.2269(5) 0.7342(4) 0.8226(4) 0.0518(16) Uani 1 1 d . . . . .
H26 H 0.191045 0.685302 0.838143 0.062 Uiso 1 1 calc R U . . .
C27 C 0.1944(6) 0.8081(5) 0.8411(4) 0.0576(18) Uani 1 1 d . . . . .
C28 C 0.2442(6) 0.8812(4) 0.8196(4) 0.0516(17) Uani 1 1 d . . . . .
H28 H 0.221390 0.931759 0.832169 0.062 Uiso 1 1 calc R U . . .
C29 C 0.3275(6) 0.8790(4) 0.7797(4) 0.0490(16) Uani 1 1 d . . . . .
C30 C 0.3599(5) 0.8040(4) 0.7620(3) 0.0461(15) Uani 1 1 d . . . . .
H30 H 0.418060 0.803861 0.735185 0.055 Uiso 1 1 calc R U . . .
C31 C 0.1029(9) 0.8096(6) 0.8831(7) 0.090(3) Uani 1 1 d . . . . .
F19 F 0.0618(7) 0.7414(5) 0.9026(6) 0.163(4) Uani 1 1 d . . . . .
F20 F 0.0359(8) 0.8435(8) 0.8507(8) 0.218(7) Uani 1 1 d . . . . .
F21 F 0.1205(10) 0.8552(10) 0.9424(7) 0.254(9) Uani 1 1 d . . . . .
C32 C 0.3853(7) 0.9554(4) 0.7569(4) 0.065(2) Uani 1 1 d D . . . .
F22 F 0.412(2) 0.9532(10) 0.6907(7) 0.092(8) Uani 0.51(3) 1 d D . P B 1
F23 F 0.4668(15) 0.9758(9) 0.8030(9) 0.089(7) Uani 0.51(3) 1 d D . P B 1
F24 F 0.3316(18) 1.0181(10) 0.7668(15) 0.099(7) Uani 0.51(3) 1 d D . P B 1
F22A F 0.4852(10) 0.9547(12) 0.748(3) 0.165(18) Uani 0.49(3) 1 d D . P B 2
F23A F 0.350(2) 0.9705(15) 0.6870(7) 0.108(8) Uani 0.49(3) 1 d D . P B 2
F24A F 0.381(2) 1.0235(10) 0.7955(9) 0.101(8) Uani 0.49(3) 1 d D . P B 2
C33 C 0.4620(5) 0.6551(4) 0.7389(3) 0.0384(13) Uani 1 1 d . . . . .
C34 C 0.5412(5) 0.6446(4) 0.7898(3) 0.0420(14) Uani 1 1 d . . . . .
H34 H 0.526168 0.621352 0.835519 0.050 Uiso 1 1 calc R U . . .
C35 C 0.6414(5) 0.6666(4) 0.7765(4) 0.0468(15) Uani 1 1 d . . . . .
C36 C 0.6670(5) 0.6999(4) 0.7112(4) 0.0428(14) Uani 1 1 d . . . . .
H36 H 0.735500 0.715033 0.702264 0.051 Uiso 1 1 calc R U . . .
C37 C 0.5905(5) 0.7110(4) 0.6584(3) 0.0417(13) Uani 1 1 d . . . . .
C38 C 0.4904(5) 0.6876(4) 0.6719(3) 0.0410(13) Uani 1 1 d . . . . .
H38 H 0.439414 0.693865 0.634155 0.049 Uiso 1 1 calc R U . . .
C39 C 0.7207(5) 0.6519(5) 0.8348(4) 0.0543(17) Uani 1 1 d . . . . .
F25 F 0.7027(4) 0.6825(4) 0.9034(3) 0.0839(16) Uani 1 1 d . . . . .
F26 F 0.7253(4) 0.5722(3) 0.8398(3) 0.0825(17) Uani 1 1 d . . . . .
F27 F 0.8121(3) 0.6872(3) 0.8229(3) 0.0620(11) Uani 1 1 d . . . . .
C40 C 0.6137(5) 0.7533(4) 0.5893(4) 0.0497(15) Uani 1 1 d . . . . .
F28 F 0.7056(4) 0.7477(3) 0.5693(3) 0.0685(12) Uani 1 1 d . . . . .
F29 F 0.6071(5) 0.8329(3) 0.5962(3) 0.0773(15) Uani 1 1 d . . . . .
F30 F 0.5516(4) 0.7220(4) 0.5295(2) 0.0767(15) Uani 1 1 d . . . . .
C41 C 0.2779(4) 0.6042(4) 0.6771(3) 0.0378(12) Uani 1 1 d . . . . .
C42 C 0.3001(5) 0.5341(4) 0.6370(3) 0.0410(13) Uani 1 1 d . . . . .
H42 H 0.350794 0.505754 0.658024 0.049 Uiso 1 1 calc R U . . .
C43 C 0.2516(5) 0.5049(4) 0.5684(3) 0.0409(13) Uani 1 1 d . . . . .
C45 C 0.1554(5) 0.6146(4) 0.5728(4) 0.0449(14) Uani 1 1 d . . . . .
C46 C 0.2047(5) 0.6437(4) 0.6425(4) 0.0424(14) Uani 1 1 d . . . . .
H46 H 0.187487 0.691822 0.666813 0.051 Uiso 1 1 calc R U . . .
C47 C 0.2789(10) 0.4325(7) 0.5278(6) 0.0899(9) Uani 1 1 d . . . . .
F31 F 0.3259(5) 0.3844(3) 0.5695(3) 0.0899(9) Uani 1 1 d . . . . .
F32 F 0.1986(5) 0.3778(3) 0.4987(3) 0.0899(9) Uani 1 1 d . . . . .
F33 F 0.3351(5) 0.4482(3) 0.4734(3) 0.0899(9) Uani 1 1 d . . . . .
C48 C 0.0810(6) 0.6622(4) 0.5356(4) 0.0529(17) Uani 1 1 d . . . . .
F34 F 0.0099(3) 0.6159(3) 0.4915(2) 0.0613(11) Uani 1 1 d . . . . .
F35 F 0.1249(4) 0.7175(4) 0.4932(4) 0.101(2) Uani 1 1 d . . . . .
F36 F 0.0322(4) 0.7021(3) 0.5856(3) 0.0787(16) Uani 1 1 d . . . . .
C49 C 0.3285(5) 0.5773(4) 0.8234(3) 0.0401(13) Uani 1 1 d . . . . .
C50 C 0.3597(5) 0.6074(4) 0.8975(3) 0.0398(13) Uani 1 1 d . . . . .
H50 H 0.380394 0.664590 0.907615 0.048 Uiso 1 1 calc R U . . .
C51 C 0.3615(5) 0.5567(4) 0.9565(3) 0.0443(14) Uani 1 1 d . . . . .
C52 C 0.3309(5) 0.4726(4) 0.9447(4) 0.0446(14) Uani 1 1 d . . . . .
H52 H 0.332210 0.437649 0.984844 0.053 Uiso 1 1 calc R U . . .
C53 C 0.2989(5) 0.4422(4) 0.8733(4) 0.0447(14) Uani 1 1 d . . . . .
C54 C 0.2971(5) 0.4936(4) 0.8140(3) 0.0424(13) Uani 1 1 d . . . . .
H54 H 0.273333 0.470095 0.765353 0.051 Uiso 1 1 calc R U . . .
C55 C 0.3954(6) 0.5912(5) 1.0342(4) 0.0559(18) Uani 1 1 d . . . . .
F37 F 0.3196(5) 0.6017(5) 1.0742(3) 0.128(3) Uani 1 1 d . . . . .
F38 F 0.4413(5) 0.5406(4) 1.0751(3) 0.0896(18) Uani 1 1 d . . . . .
F39 F 0.4561(9) 0.6573(5) 1.0376(3) 0.197(6) Uani 1 1 d . . . . .
C56 C 0.2624(7) 0.3516(5) 0.8590(4) 0.0599(19) Uani 1 1 d . . . . .
F40 F 0.3049(6) 0.3188(3) 0.8031(4) 0.107(2) Uani 1 1 d . . . . .
F41 F 0.1627(4) 0.3378(3) 0.8399(3) 0.0850(16) Uani 1 1 d . . . . .
F42 F 0.2787(5) 0.3088(3) 0.9165(3) 0.0911(18) Uani 1 1 d . . . . .
C57 C 0.4679(4) 0.0178(3) 1.0138(3) 0.0275(10) Uani 1 1 d D . . . .
H57 H 0.424178 -0.007234 1.047660 0.033 Uiso 1 1 calc R U . . .
C58 C 0.4628(5) 0.1018(3) 0.9910(3) 0.0382(12) Uani 1 1 d D . . . .
C59 C 0.4944(5) 0.1597(4) 1.0615(3) 0.0459(15) Uani 1 1 d . . . . .
H59A H 0.566200 0.160791 1.075328 0.069 Uiso 1 1 calc R U . . .
H59B H 0.455716 0.140149 1.102703 0.069 Uiso 1 1 calc R U . . .
H59C H 0.481295 0.215087 1.051377 0.069 Uiso 1 1 calc R U . . .
C60 C 0.3553(5) 0.1050(4) 0.9611(4) 0.0471(15) Uani 1 1 d . . . . .
H60A H 0.348294 0.161072 0.948763 0.071 Uiso 1 1 calc R U . . .
H60B H 0.309637 0.088301 0.999292 0.071 Uiso 1 1 calc R U . . .
H60C H 0.338507 0.067776 0.916054 0.071 Uiso 1 1 calc R U . . .
C61 C 0.5330(5) 0.1243(4) 0.9324(3) 0.0361(12) Uani 1 1 d . . . . .
N1 N 0.5851(4) 0.1439(3) 0.8883(3) 0.0444(12) Uani 1 1 d . . . . .
C67 C 0.0064(5) 0.5399(4) 0.9792(4) 0.0516(16) Uani 1 1 d . . . . .
C68 C 0.0694(6) 0.5289(5) 0.9105(4) 0.0561(18) Uani 1 1 d . . . . .
H68A H 0.074036 0.578596 0.882918 0.084 Uiso 1 1 calc R U . . .
H68B H 0.036506 0.481959 0.877491 0.084 Uiso 1 1 calc R U . . .
H68C H 0.136988 0.519311 0.928010 0.084 Uiso 1 1 calc R U . . .
C69 C -0.0938(6) 0.5703(4) 0.9590(5) 0.0573(19) Uani 1 1 d . . . . .
H69A H -0.126223 0.581738 1.004813 0.086 Uiso 1 1 calc R U . . .
H69B H -0.137739 0.528161 0.926617 0.086 Uiso 1 1 calc R U . . .
H69C H -0.081551 0.620593 0.932553 0.086 Uiso 1 1 calc R U . . .
C70 C 0.0661(5) 0.6054(4) 1.0345(4) 0.0500(16) Uani 1 1 d . . . . .
N3 N 0.1101(5) 0.6552(4) 1.0741(3) 0.0520(14) Uani 1 1 d . . . . .
C62 C 1.0132(5) 0.9690(4) 0.5104(3) 0.0394(13) Uani 1 1 d . . . . .
H62 H 1.048911 0.935681 0.480358 0.047 Uiso 1 1 calc R U . . .
C63 C 0.9862(6) 0.9481(4) 0.5865(4) 0.0500(16) Uani 1 1 d . . . . .
C65 C 1.0828(7) 0.9351(6) 0.6309(5) 0.074(3) Uani 1 1 d . . . . .
H65A H 1.109679 0.888674 0.607208 0.111 Uiso 1 1 calc R U . . .
H65B H 1.068624 0.923623 0.682268 0.111 Uiso 1 1 calc R U . . .
H65C H 1.132356 0.984660 0.631608 0.111 Uiso 1 1 calc R U . . .
C64 C 0.9084(7) 0.8709(5) 0.5767(5) 0.067(2) Uani 1 1 d . . . . .
H64A H 0.848025 0.882499 0.547899 0.101 Uiso 1 1 calc R U . . .
H64B H 0.890858 0.853643 0.625912 0.101 Uiso 1 1 calc R U . . .
H64C H 0.936353 0.827051 0.549825 0.101 Uiso 1 1 calc R U . . .
C66 C 0.9434(6) 1.0148(5) 0.6268(4) 0.0501(16) Uani 1 1 d . . . . .
N2 N 0.9079(5) 1.0623(4) 0.6610(3) 0.0599(16) Uani 1 1 d . . . . .
Cl1 Cl 0.32870(16) 0.65712(12) 0.41143(11) 0.0607(5) Uani 1 1 d . . . . .
C71 C 0.4336(6) 0.6044(5) 0.4026(4) 0.0588(18) Uani 1 1 d . . . . .
H71A H 0.493627 0.644415 0.395720 0.071 Uiso 1 1 calc R U . . .
H71B H 0.447087 0.577308 0.449232 0.071 Uiso 1 1 calc R U . . .
C72 C 0.4164(7) 0.5415(5) 0.3379(4) 0.0596(19) Uani 1 1 d . . . . .
H72A H 0.350590 0.507071 0.340075 0.071 Uiso 1 1 calc R U . . .
H72B H 0.469220 0.505485 0.341141 0.071 Uiso 1 1 calc R U . . .
Cl2 Cl 0.41869(18) 0.58932(14) 0.25023(12) 0.0696(5) Uani 1 1 d . . . . .
C44 C 0.1779(5) 0.5454(4) 0.5352(3) 0.0441(14) Uani 1 1 d . . . . .
H44 H 0.144191 0.525820 0.487909 0.053 Uiso 1 1 calc R U . . .
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 C9 97.0(2) . . ?
C17 Te1 C1 97.8(2) . . ?
C9 Te1 C1 95.1(2) . . ?
C6 C1 C2 120.8(6) . . ?
C6 C1 Te1 116.2(4) . . ?
C2 C1 Te1 122.9(5) . . ?
C1 C2 C3 118.3(6) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C4 C3 C2 121.7(6) . . ?
C4 C3 C7 120.0(7) . . ?
C2 C3 C7 118.4(7) . . ?
C3 C4 C5 119.0(6) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C6 C5 C4 120.1(6) . . ?
C6 C5 C8 121.4(6) . . ?
C4 C5 C8 118.5(6) . . ?
C1 C6 C5 120.1(6) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
F1 C7 F2 105.5(7) . . ?
F1 C7 F3 109.0(7) . . ?
F2 C7 F3 106.6(6) . . ?
F1 C7 C3 112.4(6) . . ?
F2 C7 C3 112.3(6) . . ?
F3 C7 C3 110.7(7) . . ?
F6 C8 F5 118.4(10) . . ?
F4A C8 F6A 107.0(8) . . ?
F4A C8 F5A 103.2(8) . . ?
F6A C8 F5A 99.8(9) . . ?
F6 C8 F4 104.8(8) . . ?
F5 C8 F4 102.7(8) . . ?
F4A C8 C5 121.0(8) . . ?
F6 C8 C5 112.7(10) . . ?
F5 C8 C5 111.2(7) . . ?
F6A C8 C5 111.8(9) . . ?
F5A C8 C5 111.6(7) . . ?
F4 C8 C5 105.4(7) . . ?
C10 C9 C14 121.8(5) . . ?
C10 C9 Te1 119.0(4) . . ?
C14 C9 Te1 119.2(4) . . ?
C9 C10 C11 118.0(6) . . ?
C9 C10 H10 121.0 . . ?
C11 C10 H10 121.0 . . ?
C12 C11 C10 121.8(6) . . ?
C12 C11 C15 119.0(6) . . ?
C10 C11 C15 119.2(6) . . ?
C11 C12 C13 119.1(6) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C12 C13 C14 120.7(6) . . ?
C12 C13 C16 119.5(6) . . ?
C14 C13 C16 119.8(6) . . ?
C9 C14 C13 118.6(6) . . ?
C9 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
F8 C15 F9 107.7(9) . . ?
F8 C15 F7 101.8(10) . . ?
F9 C15 F7 104.1(8) . . ?
F8 C15 C11 113.4(7) . . ?
F9 C15 C11 114.8(7) . . ?
F7 C15 C11 113.9(6) . . ?
F12 C16 F11 106.0(7) . . ?
F12 C16 F10 110.3(7) . . ?
F11 C16 F10 103.8(6) . . ?
F12 C16 C13 114.1(6) . . ?
F11 C16 C13 111.8(6) . . ?
F10 C16 C13 110.3(6) . . ?
C22 C17 C18 121.5(5) . . ?
C22 C17 Te1 116.3(4) . . ?
C18 C17 Te1 121.9(4) . . ?
C19 C18 C17 117.9(5) . . ?
C19 C18 H18 121.1 . . ?
C17 C18 H18 121.1 . . ?
C20 C19 C18 122.0(6) . . ?
C20 C19 C23 119.9(6) . . ?
C18 C19 C23 118.1(6) . . ?
C19 C20 C21 119.1(6) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C20 C21 C22 120.9(6) . . ?
C20 C21 C24 119.7(6) . . ?
C22 C21 C24 119.3(6) . . ?
C17 C22 C21 118.5(5) . . ?
C17 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
F13 C23 F15 112.2(7) . . ?
F13 C23 F14 106.3(7) . . ?
F15 C23 F14 103.2(7) . . ?
F13 C23 C19 112.8(6) . . ?
F15 C23 C19 111.8(6) . . ?
F14 C23 C19 109.9(6) . . ?
F18 C24 F17 109.4(7) . . ?
F18 C24 F16 106.2(7) . . ?
F17 C24 F16 104.3(7) . . ?
F18 C24 C21 113.1(6) . . ?
F17 C24 C21 110.8(6) . . ?
F16 C24 C21 112.6(5) . . ?
C33 B1 C49 109.6(5) . . ?
C33 B1 C41 107.7(5) . . ?
C49 B1 C41 113.3(5) . . ?
C33 B1 C25 108.0(5) . . ?
C49 B1 C25 109.6(5) . . ?
C41 B1 C25 108.5(5) . . ?
C26 C25 C30 115.0(6) . . ?
C26 C25 B1 121.7(6) . . ?
C30 C25 B1 123.3(6) . . ?
C27 C26 C25 122.6(7) . . ?
C27 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
C26 C27 C28 120.9(7) . . ?
C26 C27 C31 120.0(8) . . ?
C28 C27 C31 119.1(7) . . ?
C29 C28 C27 118.7(6) . . ?
C29 C28 H28 120.7 . . ?
C27 C28 H28 120.7 . . ?
C28 C29 C30 119.7(7) . . ?
C28 C29 C32 121.1(6) . . ?
C30 C29 C32 119.2(7) . . ?
C29 C30 C25 123.2(7) . . ?
C29 C30 H30 118.4 . . ?
C25 C30 H30 118.4 . . ?
F20 C31 F21 99.6(12) . . ?
F20 C31 F19 107.7(13) . . ?
F21 C31 F19 105.3(12) . . ?
F20 C31 C27 114.0(10) . . ?
F21 C31 C27 112.1(11) . . ?
F19 C31 C27 116.4(7) . . ?
F22 C32 F23 108.1(11) . . ?
F22 C32 F24 108.8(11) . . ?
F23 C32 F24 104.6(11) . . ?
F24A C32 F23A 102.7(11) . . ?
F24A C32 F22A 105.6(12) . . ?
F23A C32 F22A 101.6(12) . . ?
F22 C32 C29 116.1(9) . . ?
F24A C32 C29 118.2(11) . . ?
F23 C32 C29 109.3(8) . . ?
F24 C32 C29 109.3(10) . . ?
F23A C32 C29 109.4(10) . . ?
F22A C32 C29 117.1(9) . . ?
C34 C33 C38 115.1(6) . . ?
C34 C33 B1 124.4(6) . . ?
C38 C33 B1 120.3(5) . . ?
C33 C34 C35 122.8(6) . . ?
C33 C34 H34 118.6 . . ?
C35 C34 H34 118.6 . . ?
C36 C35 C34 120.8(6) . . ?
C36 C35 C39 120.7(6) . . ?
C34 C35 C39 118.4(6) . . ?
C35 C36 C37 118.4(6) . . ?
C35 C36 H36 120.8 . . ?
C37 C36 H36 120.8 . . ?
C36 C37 C38 120.2(6) . . ?
C36 C37 C40 120.7(6) . . ?
C38 C37 C40 119.0(6) . . ?
C37 C38 C33 122.6(6) . . ?
C37 C38 H38 118.7 . . ?
C33 C38 H38 118.7 . . ?
F27 C39 F26 107.0(6) . . ?
F27 C39 F25 105.7(6) . . ?
F26 C39 F25 106.9(6) . . ?
F27 C39 C35 113.6(6) . . ?
F26 C39 C35 112.1(6) . . ?
F25 C39 C35 111.2(6) . . ?
F29 C40 F28 106.1(6) . . ?
F29 C40 F30 106.5(6) . . ?
F28 C40 F30 105.2(6) . . ?
F29 C40 C37 112.8(6) . . ?
F28 C40 C37 113.1(6) . . ?
F30 C40 C37 112.6(6) . . ?
C46 C41 C42 115.6(5) . . ?
C46 C41 B1 123.7(5) . . ?
C42 C41 B1 120.5(5) . . ?
C43 C42 C41 122.8(6) . . ?
C43 C42 H42 118.6 . . ?
C41 C42 H42 118.6 . . ?
C42 C43 C44 120.3(6) . . ?
C42 C43 C47 120.9(7) . . ?
C44 C43 C47 118.7(7) . . ?
C44 C45 C46 121.2(6) . . ?
C44 C45 C48 118.8(6) . . ?
C46 C45 C48 119.8(6) . . ?
C41 C46 C45 121.9(6) . . ?
C41 C46 H46 119.0 . . ?
C45 C46 H46 119.0 . . ?
F33 C47 F31 105.3(9) . . ?
F33 C47 F32 106.6(9) . . ?
F31 C47 F32 99.7(8) . . ?
F33 C47 C43 115.0(9) . . ?
F31 C47 C43 114.9(9) . . ?
F32 C47 C43 113.8(9) . . ?
F34 C48 F35 106.1(6) . . ?
F34 C48 F36 105.4(6) . . ?
F35 C48 F36 107.5(6) . . ?
F34 C48 C45 113.4(6) . . ?
F35 C48 C45 111.8(6) . . ?
F36 C48 C45 112.2(6) . . ?
C54 C49 C50 114.9(6) . . ?
C54 C49 B1 125.7(5) . . ?
C50 C49 B1 119.0(5) . . ?
C51 C50 C49 122.6(6) . . ?
C51 C50 H50 118.7 . . ?
C49 C50 H50 118.7 . . ?
C50 C51 C52 120.9(6) . . ?
C50 C51 C55 120.7(6) . . ?
C52 C51 C55 118.4(6) . . ?
C53 C52 C51 117.5(6) . . ?
C53 C52 H52 121.2 . . ?
C51 C52 H52 121.2 . . ?
C52 C53 C54 121.3(6) . . ?
C52 C53 C56 118.8(6) . . ?
C54 C53 C56 119.8(6) . . ?
C49 C54 C53 122.8(6) . . ?
C49 C54 H54 118.6 . . ?
C53 C54 H54 118.6 . . ?
F39 C55 F37 109.4(9) . . ?
F39 C55 F38 105.5(8) . . ?
F37 C55 F38 101.0(7) . . ?
F39 C55 C51 114.2(7) . . ?
F37 C55 C51 112.2(6) . . ?
F38 C55 C51 113.5(6) . . ?
F42 C56 F40 106.5(7) . . ?
F42 C56 F41 106.7(7) . . ?
F40 C56 F41 106.2(7) . . ?
F42 C56 C53 114.0(6) . . ?
F40 C56 C53 112.1(7) . . ?
F41 C56 C53 110.8(6) . . ?
C57 C57 C58 116.0(6) 2_657 . ?
C57 C57 H57 122.0 2_657 . ?
C58 C57 H57 122.0 . . ?
C57 C58 C61 111.7(5) . . ?
C57 C58 C60 107.5(5) . . ?
C61 C58 C60 110.1(5) . . ?
C57 C58 C59 106.5(5) . . ?
C61 C58 C59 108.9(5) . . ?
C60 C58 C59 112.2(5) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N1 C61 C58 177.6(6) . . ?
C70 C67 C69 106.0(6) . . ?
C70 C67 C67 106.1(7) . 2_567 ?
C69 C67 C67 112.8(8) . 2_567 ?
C70 C67 C68 108.3(6) . . ?
C69 C67 C68 113.3(6) . . ?
C67 C67 C68 110.0(7) 2_567 . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N3 C70 C67 178.4(8) . . ?
C62 C62 C63 115.4(7) 2_776 . ?
C62 C62 H62 122.3 2_776 . ?
C63 C62 H62 122.3 . . ?
C62 C63 C66 112.5(6) . . ?
C62 C63 C65 107.0(6) . . ?
C66 C63 C65 108.2(6) . . ?
C62 C63 C64 107.0(6) . . ?
C66 C63 C64 109.4(6) . . ?
C65 C63 C64 112.8(7) . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N2 C66 C63 175.3(8) . . ?
C72 C71 Cl1 111.8(5) . . ?
C72 C71 H71A 109.3 . . ?
Cl1 C71 H71A 109.3 . . ?
C72 C71 H71B 109.3 . . ?
Cl1 C71 H71B 109.3 . . ?
H71A C71 H71B 107.9 . . ?
C71 C72 Cl2 111.0(6) . . ?
C71 C72 H72A 109.4 . . ?
Cl2 C72 H72A 109.4 . . ?
C71 C72 H72B 109.4 . . ?
Cl2 C72 H72B 109.4 . . ?
H72A C72 H72B 108.0 . . ?
C45 C44 C43 118.1(6) . . ?
C45 C44 H44 121.0 . . ?
C43 C44 H44 121.0 . . ?
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 2.119(6) . ?
Te1 C9 2.120(6) . ?
Te1 C1 2.120(6) . ?
C1 C6 1.382(9) . ?
C1 C2 1.386(8) . ?
C2 C3 1.394(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(10) . ?
C3 C7 1.492(10) . ?
C4 C5 1.390(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(9) . ?
C5 C8 1.484(10) . ?
C6 H6 0.9500 . ?
C7 F1 1.316(9) . ?
C7 F2 1.346(9) . ?
C7 F3 1.354(10) . ?
C8 F4A 1.265(10) . ?
C8 F6 1.266(12) . ?
C8 F5 1.284(11) . ?
C8 F6A 1.378(11) . ?
C8 F5A 1.407(11) . ?
C8 F4 1.416(11) . ?
C9 C10 1.384(8) . ?
C9 C14 1.387(9) . ?
C10 C11 1.388(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.379(10) . ?
C11 C15 1.500(9) . ?
C12 C13 1.384(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.391(8) . ?
C13 C16 1.508(9) . ?
C14 H14 0.9500 . ?
C15 F8 1.249(11) . ?
C15 F9 1.267(9) . ?
C15 F7 1.284(11) . ?
C16 F12 1.287(9) . ?
C16 F11 1.326(9) . ?
C16 F10 1.326(8) . ?
C17 C22 1.390(8) . ?
C17 C18 1.394(8) . ?
C18 C19 1.383(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.378(9) . ?
C19 C23 1.522(9) . ?
C20 C21 1.381(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.392(8) . ?
C21 C24 1.508(9) . ?
C22 H22 0.9500 . ?
C23 F13 1.279(9) . ?
C23 F15 1.301(8) . ?
C23 F14 1.347(10) . ?
C24 F18 1.299(9) . ?
C24 F17 1.301(9) . ?
C24 F16 1.313(8) . ?
B1 C33 1.634(10) . ?
B1 C49 1.643(9) . ?
B1 C41 1.644(9) . ?
B1 C25 1.649(9) . ?
C25 C26 1.397(10) . ?
C25 C30 1.403(10) . ?
C26 C27 1.383(10) . ?
C26 H26 0.9500 . ?
C27 C28 1.386(11) . ?
C27 C31 1.494(12) . ?
C28 C29 1.379(11) . ?
C28 H28 0.9500 . ?
C29 C30 1.397(9) . ?
C29 C32 1.482(11) . ?
C30 H30 0.9500 . ?
C31 F20 1.255(14) . ?
C31 F21 1.256(15) . ?
C31 F19 1.265(12) . ?
C32 F22 1.266(12) . ?
C32 F24A 1.297(13) . ?
C32 F23 1.319(13) . ?
C32 F24 1.355(12) . ?
C32 F23A 1.361(14) . ?
C32 F22A 1.370(13) . ?
C33 C34 1.391(8) . ?
C33 C38 1.403(9) . ?
C34 C35 1.391(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.371(10) . ?
C35 C39 1.496(9) . ?
C36 C37 1.390(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.393(9) . ?
C37 C40 1.491(9) . ?
C38 H38 0.9500 . ?
C39 F27 1.324(8) . ?
C39 F26 1.334(9) . ?
C39 F25 1.356(10) . ?
C40 F29 1.329(8) . ?
C40 F28 1.329(8) . ?
C40 F30 1.342(8) . ?
C41 C46 1.387(8) . ?
C41 C42 1.406(9) . ?
C42 C43 1.379(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.392(9) . ?
C43 C47 1.469(11) . ?
C45 C44 1.374(10) . ?
C45 C46 1.399(9) . ?
C45 C48 1.502(9) . ?
C46 H46 0.9500 . ?
C47 F33 1.294(12) . ?
C47 F31 1.317(12) . ?
C47 F32 1.360(13) . ?
C48 F34 1.320(8) . ?
C48 F35 1.327(9) . ?
C48 F36 1.345(9) . ?
C49 C54 1.383(9) . ?
C49 C50 1.405(8) . ?
C50 C51 1.390(9) . ?
C50 H50 0.9500 . ?
C51 C52 1.391(9) . ?
C51 C55 1.490(9) . ?
C52 C53 1.366(9) . ?
C52 H52 0.9500 . ?
C53 C54 1.401(9) . ?
C53 C56 1.509(10) . ?
C54 H54 0.9500 . ?
C55 F39 1.264(10) . ?
C55 F37 1.316(10) . ?
C55 F38 1.332(9) . ?
C56 F42 1.309(9) . ?
C56 F40 1.317(9) . ?
C56 F41 1.347(10) . ?
C57 C57 1.227(10) 2_657 ?
C57 C58 1.480(6) . ?
C57 H57 0.9500 . ?
C58 C61 1.495(8) . ?
C58 C60 1.518(8) . ?
C58 C59 1.537(8) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 N1 1.129(8) . ?
C67 C70 1.522(10) . ?
C67 C69 1.534(9) . ?
C67 C67 1.547(15) 2_567 ?
C67 C68 1.563(10) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 N3 1.126(9) . ?
C62 C62 1.201(12) 2_776 ?
C62 C63 1.488(9) . ?
C62 H62 0.9500 . ?
C63 C66 1.488(9) . ?
C63 C65 1.525(11) . ?
C63 C64 1.526(11) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C66 N2 1.145(9) . ?
Cl1 C71 1.774(8) . ?
C71 C72 1.495(11) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 Cl2 1.802(8) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C44 H44 0.9500 . ?
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 2.2(9) . . . . ?
Te1 C1 C2 C3 -174.7(4) . . . . ?
C1 C2 C3 C4 -1.7(9) . . . . ?
C1 C2 C3 C7 178.4(6) . . . . ?
C2 C3 C4 C5 -0.3(9) . . . . ?
C7 C3 C4 C5 179.6(6) . . . . ?
C3 C4 C5 C6 1.9(9) . . . . ?
C3 C4 C5 C8 -178.4(6) . . . . ?
C2 C1 C6 C5 -0.7(9) . . . . ?
Te1 C1 C6 C5 176.4(4) . . . . ?
C4 C5 C6 C1 -1.4(9) . . . . ?
C8 C5 C6 C1 178.8(6) . . . . ?
C4 C3 C7 F1 -97.1(9) . . . . ?
C2 C3 C7 F1 82.7(8) . . . . ?
C4 C3 C7 F2 144.1(7) . . . . ?
C2 C3 C7 F2 -36.1(9) . . . . ?
C4 C3 C7 F3 25.0(9) . . . . ?
C2 C3 C7 F3 -155.2(6) . . . . ?
C6 C5 C8 F4A 97.1(10) . . . . ?
C4 C5 C8 F4A -82.7(10) . . . . ?
C6 C5 C8 F6 -116.3(10) . . . . ?
C4 C5 C8 F6 63.9(11) . . . . ?
C6 C5 C8 F5 19.4(10) . . . . ?
C4 C5 C8 F5 -160.4(8) . . . . ?
C6 C5 C8 F6A -135.5(8) . . . . ?
C4 C5 C8 F6A 44.7(10) . . . . ?
C6 C5 C8 F5A -24.6(9) . . . . ?
C4 C5 C8 F5A 155.6(7) . . . . ?
C6 C5 C8 F4 129.9(8) . . . . ?
C4 C5 C8 F4 -49.9(9) . . . . ?
C14 C9 C10 C11 0.4(9) . . . . ?
Te1 C9 C10 C11 -178.6(4) . . . . ?
C9 C10 C11 C12 0.5(10) . . . . ?
C9 C10 C11 C15 179.1(6) . . . . ?
C10 C11 C12 C13 -0.6(10) . . . . ?
C15 C11 C12 C13 -179.2(6) . . . . ?
C11 C12 C13 C14 -0.2(10) . . . . ?
C11 C12 C13 C16 179.4(6) . . . . ?
C10 C9 C14 C13 -1.2(9) . . . . ?
Te1 C9 C14 C13 177.8(4) . . . . ?
C12 C13 C14 C9 1.1(9) . . . . ?
C16 C13 C14 C9 -178.6(6) . . . . ?
C12 C11 C15 F8 81.1(11) . . . . ?
C10 C11 C15 F8 -97.6(11) . . . . ?
C12 C11 C15 F9 -43.3(11) . . . . ?
C10 C11 C15 F9 138.0(8) . . . . ?
C12 C11 C15 F7 -163.1(9) . . . . ?
C10 C11 C15 F7 18.2(11) . . . . ?
C12 C13 C16 F12 178.9(7) . . . . ?
C14 C13 C16 F12 -1.4(10) . . . . ?
C12 C13 C16 F11 58.6(9) . . . . ?
C14 C13 C16 F11 -121.7(7) . . . . ?
C12 C13 C16 F10 -56.3(8) . . . . ?
C14 C13 C16 F10 123.4(7) . . . . ?
C22 C17 C18 C19 0.5(9) . . . . ?
Te1 C17 C18 C19 -173.5(5) . . . . ?
C17 C18 C19 C20 0.1(10) . . . . ?
C17 C18 C19 C23 -179.4(6) . . . . ?
C18 C19 C20 C21 -0.9(10) . . . . ?
C23 C19 C20 C21 178.7(7) . . . . ?
C19 C20 C21 C22 1.0(10) . . . . ?
C19 C20 C21 C24 178.3(6) . . . . ?
C18 C17 C22 C21 -0.4(9) . . . . ?
Te1 C17 C22 C21 174.0(4) . . . . ?
C20 C21 C22 C17 -0.4(9) . . . . ?
C24 C21 C22 C17 -177.7(5) . . . . ?
C20 C19 C23 F13 139.7(7) . . . . ?
C18 C19 C23 F13 -40.7(10) . . . . ?
C20 C19 C23 F15 12.1(11) . . . . ?
C18 C19 C23 F15 -168.3(7) . . . . ?
C20 C19 C23 F14 -101.9(8) . . . . ?
C18 C19 C23 F14 77.7(8) . . . . ?
C20 C21 C24 F18 32.1(9) . . . . ?
C22 C21 C24 F18 -150.6(7) . . . . ?
C20 C21 C24 F17 -91.1(9) . . . . ?
C22 C21 C24 F17 86.2(8) . . . . ?
C20 C21 C24 F16 152.5(6) . . . . ?
C22 C21 C24 F16 -30.2(9) . . . . ?
C33 B1 C25 C26 -159.1(6) . . . . ?
C49 B1 C25 C26 -39.7(8) . . . . ?
C41 B1 C25 C26 84.4(7) . . . . ?
C33 B1 C25 C30 24.5(7) . . . . ?
C49 B1 C25 C30 143.9(6) . . . . ?
C41 B1 C25 C30 -92.0(7) . . . . ?
C30 C25 C26 C27 0.7(10) . . . . ?
B1 C25 C26 C27 -175.9(6) . . . . ?
C25 C26 C27 C28 0.0(11) . . . . ?
C25 C26 C27 C31 178.6(8) . . . . ?
C26 C27 C28 C29 -0.3(11) . . . . ?
C31 C27 C28 C29 -178.9(8) . . . . ?
C27 C28 C29 C30 -0.2(10) . . . . ?
C27 C28 C29 C32 -178.5(7) . . . . ?
C28 C29 C30 C25 1.0(10) . . . . ?
C32 C29 C30 C25 179.3(6) . . . . ?
C26 C25 C30 C29 -1.3(9) . . . . ?
B1 C25 C30 C29 175.4(6) . . . . ?
C26 C27 C31 F20 -123.5(12) . . . . ?
C28 C27 C31 F20 55.1(16) . . . . ?
C26 C27 C31 F21 124.2(13) . . . . ?
C28 C27 C31 F21 -57.2(16) . . . . ?
C26 C27 C31 F19 2.9(16) . . . . ?
C28 C27 C31 F19 -178.5(11) . . . . ?
C28 C29 C32 F22 -136.5(16) . . . . ?
C30 C29 C32 F22 45.2(17) . . . . ?
C28 C29 C32 F24A 24.1(18) . . . . ?
C30 C29 C32 F24A -154.2(16) . . . . ?
C28 C29 C32 F23 100.9(13) . . . . ?
C30 C29 C32 F23 -77.4(13) . . . . ?
C28 C29 C32 F24 -13.0(16) . . . . ?
C30 C29 C32 F24 168.7(14) . . . . ?
C28 C29 C32 F23A -92.9(17) . . . . ?
C30 C29 C32 F23A 88.8(17) . . . . ?
C28 C29 C32 F22A 152(2) . . . . ?
C30 C29 C32 F22A -26(2) . . . . ?
C49 B1 C33 C34 -22.5(8) . . . . ?
C41 B1 C33 C34 -146.1(6) . . . . ?
C25 B1 C33 C34 96.9(7) . . . . ?
C49 B1 C33 C38 163.0(5) . . . . ?
C41 B1 C33 C38 39.4(7) . . . . ?
C25 B1 C33 C38 -77.6(7) . . . . ?
C38 C33 C34 C35 1.8(9) . . . . ?
B1 C33 C34 C35 -173.0(6) . . . . ?
C33 C34 C35 C36 -0.4(10) . . . . ?
C33 C34 C35 C39 -179.5(6) . . . . ?
C34 C35 C36 C37 -0.2(10) . . . . ?
C39 C35 C36 C37 178.9(6) . . . . ?
C35 C36 C37 C38 -0.8(9) . . . . ?
C35 C36 C37 C40 174.9(6) . . . . ?
C36 C37 C38 C33 2.3(9) . . . . ?
C40 C37 C38 C33 -173.4(6) . . . . ?
C34 C33 C38 C37 -2.7(9) . . . . ?
B1 C33 C38 C37 172.3(6) . . . . ?
C36 C35 C39 F27 11.7(10) . . . . ?
C34 C35 C39 F27 -169.2(6) . . . . ?
C36 C35 C39 F26 -109.7(8) . . . . ?
C34 C35 C39 F26 69.4(9) . . . . ?
C36 C35 C39 F25 130.7(7) . . . . ?
C34 C35 C39 F25 -50.2(9) . . . . ?
C36 C37 C40 F29 -94.6(8) . . . . ?
C38 C37 C40 F29 81.1(8) . . . . ?
C36 C37 C40 F28 25.9(9) . . . . ?
C38 C37 C40 F28 -158.4(6) . . . . ?
C36 C37 C40 F30 145.0(6) . . . . ?
C38 C37 C40 F30 -39.4(9) . . . . ?
C33 B1 C41 C46 -119.2(6) . . . . ?
C49 B1 C41 C46 119.4(7) . . . . ?
C25 B1 C41 C46 -2.6(9) . . . . ?
C33 B1 C41 C42 55.0(7) . . . . ?
C49 B1 C41 C42 -66.4(7) . . . . ?
C25 B1 C41 C42 171.6(6) . . . . ?
C46 C41 C42 C43 -1.3(10) . . . . ?
B1 C41 C42 C43 -175.9(6) . . . . ?
C41 C42 C43 C44 0.9(10) . . . . ?
C41 C42 C43 C47 178.6(8) . . . . ?
C42 C41 C46 C45 0.9(10) . . . . ?
B1 C41 C46 C45 175.4(6) . . . . ?
C44 C45 C46 C41 -0.3(10) . . . . ?
C48 C45 C46 C41 -176.5(6) . . . . ?
C42 C43 C47 F33 -101.6(11) . . . . ?
C44 C43 C47 F33 76.1(12) . . . . ?
C42 C43 C47 F31 20.9(14) . . . . ?
C44 C43 C47 F31 -161.4(8) . . . . ?
C42 C43 C47 F32 135.0(8) . . . . ?
C44 C43 C47 F32 -47.3(12) . . . . ?
C44 C45 C48 F34 32.4(10) . . . . ?
C46 C45 C48 F34 -151.3(7) . . . . ?
C44 C45 C48 F35 -87.5(8) . . . . ?
C46 C45 C48 F35 88.8(9) . . . . ?
C44 C45 C48 F36 151.7(7) . . . . ?
C46 C45 C48 F36 -32.0(9) . . . . ?
C33 B1 C49 C54 -97.5(7) . . . . ?
C41 B1 C49 C54 22.8(8) . . . . ?
C25 B1 C49 C54 144.1(6) . . . . ?
C33 B1 C49 C50 75.1(7) . . . . ?
C41 B1 C49 C50 -164.6(5) . . . . ?
C25 B1 C49 C50 -43.3(7) . . . . ?
C54 C49 C50 C51 1.7(9) . . . . ?
B1 C49 C50 C51 -171.7(6) . . . . ?
C49 C50 C51 C52 -0.7(10) . . . . ?
C49 C50 C51 C55 179.8(6) . . . . ?
C50 C51 C52 C53 -0.3(10) . . . . ?
C55 C51 C52 C53 179.3(7) . . . . ?
C51 C52 C53 C54 0.2(10) . . . . ?
C51 C52 C53 C56 -178.3(7) . . . . ?
C50 C49 C54 C53 -1.8(9) . . . . ?
B1 C49 C54 C53 171.0(6) . . . . ?
C52 C53 C54 C49 0.9(10) . . . . ?
C56 C53 C54 C49 179.4(7) . . . . ?
C50 C51 C55 F39 -26.5(12) . . . . ?
C52 C51 C55 F39 153.9(9) . . . . ?
C50 C51 C55 F37 98.7(9) . . . . ?
C52 C51 C55 F37 -80.8(9) . . . . ?
C50 C51 C55 F38 -147.5(7) . . . . ?
C52 C51 C55 F38 32.9(10) . . . . ?
C52 C53 C56 F42 -9.1(11) . . . . ?
C54 C53 C56 F42 172.4(7) . . . . ?
C52 C53 C56 F40 -130.2(8) . . . . ?
C54 C53 C56 F40 51.3(10) . . . . ?
C52 C53 C56 F41 111.3(8) . . . . ?
C54 C53 C56 F41 -67.2(9) . . . . ?
C57 C57 C58 C61 5.0(9) 2_657 . . . ?
C57 C57 C58 C60 125.8(7) 2_657 . . . ?
C57 C57 C58 C59 -113.8(7) 2_657 . . . ?
C62 C62 C63 C66 -8.0(12) 2_776 . . . ?
C62 C62 C63 C65 -126.7(9) 2_776 . . . ?
C62 C62 C63 C64 112.2(9) 2_776 . . . ?
Cl1 C71 C72 Cl2 71.4(7) . . . . ?
C46 C45 C44 C43 -0.1(10) . . . . ?
C48 C45 C44 C43 176.1(6) . . . . ?
C42 C43 C44 C45 -0.2(10) . . . . ?
C47 C43 C44 C45 -177.9(8) . . . . ?
