#------------------------------------------------------------------------------
#$Date: 2025-11-25 12:46:59 +0100 (Tue 25 de Nov de 2025) $
#$Revision: 303377 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/12/7251293.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_7251293
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, (C5H11NO2),0.5(C2H4Cl2),solvent'
_chemical_formula_sum            'C72 H56 B Cl F42 N3 O6 Te en lv so t'
_chemical_formula_weight         2031.05
_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                95.134(2)
_cell_angle_beta                 94.794(2)
_cell_angle_gamma                100.996(2)
_cell_formula_units_Z            2
_cell_length_a                   13.0176(9)
_cell_length_b                   15.0572(9)
_cell_length_c                   22.0361(15)
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.32
_cell_volume                     4200.5(5)
_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      173(2)
_diffrn_measured_fraction_theta_full 1.000
_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  0.1108
_diffrn_reflns_av_unetI/netI     0.0924
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            144302
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.076
_diffrn_reflns_theta_min         1.585
_exptl_absorpt_coefficient_mu    0.530
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2018
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.191
_refine_diff_density_min         -0.868
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1230
_refine_ls_number_reflns         20170
_refine_ls_number_restraints     243
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1408
_refine_ls_R_factor_gt           0.0785
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1099P)²+5.7911P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1891
_refine_ls_wR_factor_ref         0.2258
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12175
_reflns_number_total             20170
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00866b2.cif
_cod_data_source_block           evmlg240404sq
_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_formula_sum        'C72 H56 B Cl F42 N3 O6 Te, solvent'
_cod_database_code               7251293
_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   0.901
_shelx_estimated_absorpt_t_max   0.939
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 0.96547(3) 0.79149(2) 0.67515(2) 0.03323(12) Uani 1 1 d . . . . .
C1 C 0.8339(4) 0.6855(4) 0.6821(3) 0.0401(12) Uani 1 1 d . . . . .
C2 C 0.7414(5) 0.7058(4) 0.7010(3) 0.0506(15) Uani 1 1 d . . . . .
H2 H 0.734725 0.767402 0.708789 0.061 Uiso 1 1 calc R U . . .
C3 C 0.6586(5) 0.6363(6) 0.7085(4) 0.071(2) Uani 1 1 d . . . . .
C4 C 0.6695(6) 0.5464(6) 0.6982(4) 0.074(2) Uani 1 1 d . . . . .
H4 H 0.613260 0.498459 0.703941 0.089 Uiso 1 1 calc R U . . .
C5 C 0.7611(5) 0.5272(4) 0.6800(3) 0.0546(16) Uani 1 1 d . . . . .
C6 C 0.8436(4) 0.5950(4) 0.6706(2) 0.0415(13) Uani 1 1 d . . . . .
H6 H 0.906035 0.580466 0.656605 0.050 Uiso 1 1 calc R U . . .
C7 C 0.5576(7) 0.6590(9) 0.7278(6) 0.102(3) Uani 1 1 d . . . . .
F1 F 0.5644(5) 0.7368(5) 0.7508(6) 0.246(7) Uani 1 1 d . . . . .
F2 F 0.4826(5) 0.6350(6) 0.6820(3) 0.149(3) Uani 1 1 d . . . . .
F3 F 0.5186(5) 0.6045(6) 0.7686(3) 0.156(3) Uani 1 1 d . . . . .
C8 C 0.7713(7) 0.4291(5) 0.6716(4) 0.070(2) Uani 1 1 d . U . . .
F4 F 0.8651(5) 0.4185(3) 0.6576(3) 0.1041(18) Uani 1 1 d . U . . .
F5 F 0.7023(5) 0.3811(3) 0.6264(3) 0.122(2) Uani 1 1 d . U . . .
F6 F 0.7518(5) 0.3881(3) 0.7207(2) 0.1011(17) Uani 1 1 d . U . . .
C9 C 0.8753(5) 0.8681(4) 0.6205(2) 0.0408(12) Uani 1 1 d . . . . .
C10 C 0.7730(5) 0.8363(4) 0.5948(3) 0.0523(16) Uani 1 1 d . . . . .
H10 H 0.739302 0.775544 0.598616 0.063 Uiso 1 1 calc R U . . .
C11 C 0.7192(6) 0.8916(6) 0.5635(3) 0.066(2) Uani 1 1 d . . . . .
C12 C 0.7680(7) 0.9779(6) 0.5558(3) 0.073(2) Uani 1 1 d . . . . .
H12 H 0.731408 1.015776 0.533748 0.088 Uiso 1 1 calc R U . . .
C13 C 0.8721(7) 1.0101(5) 0.5805(4) 0.070(2) Uani 1 1 d . . . . .
C14 C 0.9256(5) 0.9542(4) 0.6134(3) 0.0525(16) Uani 1 1 d . . . . .
H14 H 0.996246 0.976096 0.630633 0.063 Uiso 1 1 calc R U . . .
C15 C 0.6038(8) 0.8560(7) 0.5395(4) 0.093(3) Uani 1 1 d . . . . .
F7 F 0.5526(5) 0.8082(7) 0.5769(4) 0.164(3) Uani 1 1 d . . . . .
F8 F 0.5578(5) 0.9213(5) 0.5234(3) 0.141(3) Uani 1 1 d . . . . .
F9 F 0.6002(5) 0.7999(5) 0.4878(3) 0.135(2) Uani 1 1 d . . . . .
C16 C 0.9274(9) 1.1033(7) 0.5731(5) 0.114(4) Uani 1 1 d D . . . .
F10 F 0.993(2) 1.1432(12) 0.6232(7) 0.139(8) Uani 0.59(4) 1 d D . P A 1
F11 F 0.9892(18) 1.1049(14) 0.5281(9) 0.133(8) Uani 0.59(4) 1 d D . P A 1
F12 F 0.8690(15) 1.1642(14) 0.5618(13) 0.169(11) Uani 0.59(4) 1 d D . P A 1
F10A F 0.945(3) 1.1587(18) 0.6232(12) 0.166(16) Uani 0.41(4) 1 d D . P A 2
F11A F 1.020(2) 1.103(2) 0.552(2) 0.171(17) Uani 0.41(4) 1 d D . P A 2
F12A F 0.870(3) 1.134(3) 0.531(2) 0.25(2) Uani 0.41(4) 1 d D . P A 2
C17 C 1.0131(4) 0.7272(3) 0.5938(2) 0.0339(11) Uani 1 1 d . . . . .
C18 C 1.1188(4) 0.7283(4) 0.5940(3) 0.0411(13) Uani 1 1 d . . . . .
H18 H 1.165851 0.754942 0.629011 0.049 Uiso 1 1 calc R U . . .
C19 C 1.1568(5) 0.6903(4) 0.5427(3) 0.0476(14) Uani 1 1 d . . . . .
C20 C 1.0894(5) 0.6514(4) 0.4921(3) 0.0499(15) Uani 1 1 d . . . . .
H20 H 1.115519 0.625650 0.457029 0.060 Uiso 1 1 calc R U . . .
C21 C 0.9839(5) 0.6500(4) 0.4925(3) 0.0535(16) Uani 1 1 d . . . . .
C22 C 0.9448(4) 0.6877(4) 0.5433(2) 0.0420(13) Uani 1 1 d . . . . .
H22 H 0.871544 0.686227 0.543174 0.050 Uiso 1 1 calc R U . . .
C23 C 1.2726(6) 0.6954(7) 0.5435(4) 0.076(2) Uani 1 1 d . . . . .
F13 F 1.2952(5) 0.6255(6) 0.5124(5) 0.189(4) Uani 1 1 d . . . . .
F14 F 1.3170(4) 0.7569(7) 0.5131(4) 0.172(4) Uani 1 1 d . . . . .
F15 F 1.3243(4) 0.7079(8) 0.5951(3) 0.199(5) Uani 1 1 d . . . . .
C24 C 0.9118(6) 0.6063(6) 0.4367(3) 0.090(3) Uani 1 1 d D U . . .
F16 F 0.9256(10) 0.6517(6) 0.3891(4) 0.112(5) Uani 0.671(14) 1 d D U P B 1
F17 F 0.9375(9) 0.5234(5) 0.4165(4) 0.115(4) Uani 0.671(14) 1 d D U P B 1
F18 F 0.8131(7) 0.5859(13) 0.4442(6) 0.188(10) Uani 0.671(14) 1 d D U P B 1
F16A F 0.8420(15) 0.6686(12) 0.4266(8) 0.117(7) Uani 0.329(14) 1 d D U P B 2
F17A F 0.8482(14) 0.5350(11) 0.4458(11) 0.103(7) Uani 0.329(14) 1 d D U P B 2
F18A F 0.9511(16) 0.6054(19) 0.3849(8) 0.120(8) Uani 0.329(14) 1 d D U P B 2
B1 B 0.6151(4) 0.2563(4) 0.8747(3) 0.0340(12) Uani 1 1 d . . . . .
C25 C 0.6277(4) 0.3578(3) 0.9134(2) 0.0342(11) Uani 1 1 d . . . . .
C26 C 0.6143(4) 0.3685(4) 0.9754(3) 0.0403(12) Uani 1 1 d . . . . .
H26 H 0.587538 0.316466 0.994981 0.048 Uiso 1 1 calc R U . . .
C27 C 0.6391(5) 0.4538(4) 1.0097(3) 0.0466(14) Uani 1 1 d . . . . .
C28 C 0.6789(5) 0.5310(4) 0.9831(3) 0.0504(15) Uani 1 1 d . . . . .
H28 H 0.695313 0.588997 1.006482 0.060 Uiso 1 1 calc R U . . .
C29 C 0.6940(5) 0.5221(4) 0.9223(3) 0.0489(14) Uani 1 1 d . . . . .
C30 C 0.6688(4) 0.4360(4) 0.8873(3) 0.0396(12) Uani 1 1 d . . . . .
H30 H 0.680096 0.431489 0.845208 0.048 Uiso 1 1 calc R U . . .
C31 C 0.6274(6) 0.4635(5) 1.0758(3) 0.0637(19) Uani 1 1 d D U . . .
F19 F 0.5999(11) 0.3844(7) 1.0998(4) 0.089(3) Uani 0.483(16) 1 d D U P C 1
F20 F 0.5588(9) 0.5145(9) 1.0935(5) 0.089(3) Uani 0.483(16) 1 d D . P C 1
F21 F 0.7190(8) 0.5046(9) 1.1112(5) 0.089(3) Uani 0.483(16) 1 d D . P C 1
F19A F 0.7057(9) 0.4525(10) 1.1099(5) 0.100(3) Uani 0.517(16) 1 d D . P C 2
F20A F 0.5385(9) 0.4086(8) 1.0894(4) 0.100(3) Uani 0.517(16) 1 d D . P C 2
F21A F 0.6028(10) 0.5476(8) 1.0941(5) 0.100(3) Uani 0.517(16) 1 d D . P C 2
C32 C 0.7391(7) 0.6038(5) 0.8934(4) 0.072(2) Uani 1 1 d . . . . .
F22 F 0.7638(6) 0.5883(3) 0.8379(3) 0.143(3) Uani 1 1 d . . . . .
F23 F 0.6779(5) 0.6649(4) 0.8918(4) 0.139(3) Uani 1 1 d . . . . .
F24 F 0.8285(4) 0.6519(4) 0.9245(3) 0.1116(19) Uani 1 1 d . . . . .
C33 C 0.5262(4) 0.1787(3) 0.8983(2) 0.0340(11) Uani 1 1 d . . . . .
C34 C 0.5316(4) 0.0871(4) 0.8951(2) 0.0380(12) Uani 1 1 d . . . . .
H34 H 0.593341 0.069247 0.882366 0.046 Uiso 1 1 calc R U . . .
C35 C 0.4505(4) 0.0206(4) 0.9096(3) 0.0413(12) Uani 1 1 d . . . . .
C36 C 0.3598(4) 0.0439(4) 0.9282(3) 0.0427(13) Uani 1 1 d . . . . .
H36 H 0.304712 -0.001385 0.938750 0.051 Uiso 1 1 calc R U . . .
C37 C 0.3502(4) 0.1338(4) 0.9313(3) 0.0412(13) Uani 1 1 d . . . . .
C38 C 0.4318(4) 0.1997(4) 0.9164(3) 0.0382(12) Uani 1 1 d . . . . .
H38 H 0.423380 0.261143 0.918518 0.046 Uiso 1 1 calc R U . . .
C39 C 0.4598(6) -0.0775(4) 0.9037(4) 0.0595(18) Uani 1 1 d . . . . .
F25 F 0.4622(5) -0.1097(3) 0.8465(3) 0.116(2) Uani 1 1 d . . . . .
F27 F 0.5488(5) -0.0907(3) 0.9303(3) 0.1026(17) Uani 1 1 d . . . . .
F26 F 0.3857(5) -0.1305(3) 0.9259(4) 0.169(4) Uani 1 1 d . . . . .
C40 C 0.2516(5) 0.1584(5) 0.9497(4) 0.0594(18) Uani 1 1 d . . . . .
F28 F 0.2355(5) 0.1433(6) 1.0065(3) 0.151(3) Uani 1 1 d . . . . .
F29 F 0.1672(3) 0.1105(4) 0.9188(3) 0.129(3) Uani 1 1 d . . . . .
F30 F 0.2449(3) 0.2438(3) 0.9471(3) 0.111(2) Uani 1 1 d . . . . .
C41 C 0.5761(4) 0.2556(3) 0.8021(2) 0.0333(11) Uani 1 1 d . . . . .
C42 C 0.5032(4) 0.3066(3) 0.7811(3) 0.0382(12) Uani 1 1 d . . . . .
H42 H 0.478914 0.346692 0.809763 0.046 Uiso 1 1 calc R U . . .
C43 C 0.4658(4) 0.3004(4) 0.7202(3) 0.0431(13) Uani 1 1 d . . . . .
C44 C 0.5001(4) 0.2441(4) 0.6760(3) 0.0467(14) Uani 1 1 d . . . . .
H44 H 0.475585 0.241317 0.633865 0.056 Uiso 1 1 calc R U . . .
C45 C 0.5710(4) 0.1924(4) 0.6954(2) 0.0409(13) Uani 1 1 d . . . . .
C46 C 0.6057(4) 0.1969(3) 0.7566(3) 0.0372(12) Uani 1 1 d . . . . .
H46 H 0.651963 0.158426 0.768670 0.045 Uiso 1 1 calc R U . . .
C47 C 0.3863(5) 0.3547(4) 0.7006(3) 0.066(2) Uani 1 1 d D U . . .
F31 F 0.4169(8) 0.4071(9) 0.6577(6) 0.120(5) Uani 0.737(18) 1 d D . P D 1
F32 F 0.3681(13) 0.4145(10) 0.7450(4) 0.135(6) Uani 0.737(18) 1 d D . P D 1
F33 F 0.2956(7) 0.3058(6) 0.6795(9) 0.138(6) Uani 0.737(18) 1 d D . P D 1
F31A F 0.352(2) 0.334(2) 0.6411(7) 0.092(8) Uani 0.263(18) 1 d D U P D 2
F32A F 0.2975(14) 0.3326(19) 0.7282(14) 0.089(10) Uani 0.263(18) 1 d D . P D 2
F33A F 0.4164(15) 0.4396(8) 0.7138(16) 0.081(12) Uani 0.263(18) 1 d D . P D 2
C48 C 0.6126(6) 0.1328(5) 0.6500(3) 0.0605(18) Uani 1 1 d . . . . .
F34 F 0.5929(5) 0.0455(3) 0.6608(3) 0.1082(18) Uani 1 1 d . . . . .
F35 F 0.5768(5) 0.1338(5) 0.5935(2) 0.132(3) Uani 1 1 d . . . . .
F36 F 0.7157(4) 0.1525(4) 0.6530(2) 0.1013(17) Uani 1 1 d . . . . .
C49 C 0.7352(4) 0.2369(3) 0.8850(2) 0.0334(11) Uani 1 1 d . . . . .
C50 C 0.7695(4) 0.1986(3) 0.9367(2) 0.0358(11) Uani 1 1 d . . . . .
H50 H 0.719724 0.176927 0.963804 0.043 Uiso 1 1 calc R U . . .
C51 C 0.8740(4) 0.1912(4) 0.9498(3) 0.0385(12) Uani 1 1 d . . . . .
C52 C 0.9498(4) 0.2222(4) 0.9113(3) 0.0469(14) Uani 1 1 d . . . . .
H52 H 1.021320 0.217896 0.920064 0.056 Uiso 1 1 calc R U . . .
C53 C 0.9165(4) 0.2592(4) 0.8602(3) 0.0464(14) Uani 1 1 d . . . . .
C54 C 0.8126(4) 0.2664(4) 0.8469(3) 0.0403(12) Uani 1 1 d . . . . .
H54 H 0.793475 0.292206 0.810850 0.048 Uiso 1 1 calc R U . . .
C55 C 0.9079(5) 0.1525(5) 1.0054(3) 0.0554(16) Uani 1 1 d . U . . .
F37 F 1.0004(4) 0.1874(5) 1.0302(3) 0.131(3) Uani 1 1 d . . . . .
F38 F 0.9061(8) 0.0665(4) 0.9968(3) 0.188(4) Uani 1 1 d . U . . .
F39 F 0.8476(4) 0.1572(5) 1.0500(2) 0.132(3) Uani 1 1 d . . . . .
C56 C 0.9943(5) 0.2917(6) 0.8184(4) 0.078(2) Uani 1 1 d D U . . .
F40 F 0.9944(10) 0.3770(8) 0.8071(6) 0.117(4) Uani 0.494(13) 1 d D U P E 1
F41 F 0.9681(9) 0.2441(9) 0.7596(5) 0.117(4) Uani 0.494(13) 1 d D . P E 1
F42 F 1.0917(8) 0.2824(11) 0.8312(6) 0.117(4) Uani 0.494(13) 1 d D . P E 1
F40A F 1.0819(8) 0.3518(9) 0.8483(5) 0.110(4) Uani 0.506(13) 1 d D . P E 2
F41A F 1.0419(10) 0.2275(7) 0.7934(6) 0.110(4) Uani 0.506(13) 1 d D . P E 2
F42A F 0.9644(8) 0.3342(10) 0.7716(5) 0.110(4) Uani 0.506(13) 1 d D . P E 2
N1 N 0.9157(6) 0.9288(4) 0.8094(3) 0.0774(19) Uani 1 1 d . U . . .
C57 C 0.9234(9) 1.0148(6) 0.7844(5) 0.102(3) Uani 1 1 d D U . . .
H57A H 0.966312 1.016485 0.749303 0.122 Uiso 1 1 calc R U . . .
H57B H 0.956538 1.065538 0.815883 0.122 Uiso 1 1 calc R U . . .
C58 C 0.8141(10) 1.0226(9) 0.7641(6) 0.136(5) Uani 1 1 d D U . . .
H58A H 0.816127 1.081436 0.746981 0.164 Uiso 1 1 calc R U . . .
H58B H 0.784721 0.973544 0.730778 0.164 Uiso 1 1 calc R U . . .
O1 O 0.7451(8) 1.0173(8) 0.8112(6) 0.192(4) Uani 1 1 d . U . . .
C59 C 0.7438(12) 0.9300(12) 0.8389(8) 0.173(5) Uani 1 1 d . U . . .
H59A H 0.712974 0.877964 0.807891 0.207 Uiso 1 1 calc R U . . .
H59B H 0.699575 0.927615 0.873391 0.207 Uiso 1 1 calc R U . . .
C60 C 0.8572(11) 0.9229(8) 0.8623(5) 0.128(4) Uani 1 1 d . U . . .
H60A H 0.888037 0.973134 0.894529 0.154 Uiso 1 1 calc R U . . .
H60B H 0.857451 0.864231 0.879276 0.154 Uiso 1 1 calc R U . . .
O2 O 0.8772(4) 0.8568(3) 0.7664(2) 0.0590(12) Uani 1 1 d . U . . .
C61 C 1.0305(9) 0.9236(8) 0.8329(5) 0.119(4) Uani 1 1 d . U . . .
H61A H 1.033452 0.860918 0.840377 0.178 Uiso 1 1 calc R U . . .
H61B H 1.052520 0.963865 0.871145 0.178 Uiso 1 1 calc R U . . .
H61C H 1.077661 0.942811 0.802069 0.178 Uiso 1 1 calc R U . . .
N2 N 0.0946(5) 0.6516(5) 0.7705(3) 0.0793(19) Uani 1 1 d . . . . .
C62 C 0.1951(7) 0.7161(8) 0.8009(4) 0.106(3) Uani 1 1 d . . . . .
H62A H 0.188540 0.780391 0.799737 0.127 Uiso 1 1 calc R U . . .
H62B H 0.209528 0.704878 0.844035 0.127 Uiso 1 1 calc R U . . .
C63 C 0.2780(8) 0.6958(8) 0.7651(5) 0.106(3) Uani 1 1 d . . . . .
H63A H 0.264355 0.713626 0.723477 0.127 Uiso 1 1 calc R U . . .
H63B H 0.345395 0.734350 0.783835 0.127 Uiso 1 1 calc R U . . .
O3 O 0.2903(6) 0.6043(7) 0.7594(4) 0.133(3) Uani 1 1 d . . . . .
C64 C 0.1971(9) 0.5502(7) 0.7274(5) 0.113(4) Uani 1 1 d . . . . .
H64A H 0.204168 0.485807 0.721261 0.136 Uiso 1 1 calc R U . . .
H64B H 0.183670 0.571393 0.686787 0.136 Uiso 1 1 calc R U . . .
C65 C 0.1067(9) 0.5594(7) 0.7659(6) 0.128(5) Uani 1 1 d . . . . .
H65A H 0.040833 0.519162 0.746354 0.153 Uiso 1 1 calc R U . . .
H65B H 0.122065 0.541181 0.807233 0.153 Uiso 1 1 calc R U . . .
O4 O 0.0701(4) 0.6742(3) 0.7124(2) 0.0596(12) Uani 1 1 d . . . . .
C66 C 0.0114(9) 0.6642(10) 0.8127(5) 0.138(5) Uani 1 1 d . . . . .
H66A H -0.017727 0.717319 0.803144 0.206 Uiso 1 1 calc R U . . .
H66B H 0.042930 0.673524 0.855284 0.206 Uiso 1 1 calc R U . . .
H66C H -0.044945 0.609841 0.806860 0.206 Uiso 1 1 calc R U . . .
N3 N 0.2441(7) 0.0099(7) 0.7049(5) 0.132(3) Uani 1 1 d D U . . .
C67 C 0.2390(10) 0.0920(8) 0.6802(6) 0.145(4) Uani 1 1 d D U . . .
H67A H 0.304848 0.137128 0.693269 0.174 Uiso 1 1 calc R U . . .
H67B H 0.179587 0.117060 0.695010 0.174 Uiso 1 1 calc R U . . .
C68 C 0.2244(10) 0.0743(9) 0.6127(6) 0.145(4) Uani 1 1 d D U . . .
H68A H 0.217312 0.130885 0.594481 0.174 Uiso 1 1 calc R U . . .
H68B H 0.159571 0.028014 0.599576 0.174 Uiso 1 1 calc R U . . .
C69 C 0.3161(10) -0.0417(9) 0.6194(6) 0.141(4) Uani 1 1 d D U . . .
H69A H 0.369932 -0.071846 0.601914 0.169 Uiso 1 1 calc R U . . .
H69B H 0.246857 -0.082190 0.606801 0.169 Uiso 1 1 calc R U . . .
O5 O 0.3171(8) 0.0412(7) 0.5919(5) 0.162(3) Uani 1 1 d D U . . .
C70 C 0.3352(9) -0.0352(9) 0.6868(6) 0.147(4) Uani 1 1 d D U . . .
H70A H 0.404559 0.003399 0.702243 0.176 Uiso 1 1 calc DR U . . .
H70B H 0.330188 -0.095892 0.701605 0.176 Uiso 1 1 calc R U . . .
O6 O 0.1474(4) -0.0495(4) 0.6916(3) 0.101(2) Uani 1 1 d . U . . .
C71 C 0.2824(16) 0.0301(14) 0.7711(6) 0.321(17) Uani 1 1 d . . . . .
H71A H 0.277267 0.092573 0.785199 0.481 Uiso 1 1 calc R U . . .
H71B H 0.355864 0.023546 0.777214 0.481 Uiso 1 1 calc DR U . . .
H71C H 0.239235 -0.012417 0.794411 0.481 Uiso 1 1 calc R U . . .
Cl1 Cl 0.6420(2) 0.5855(2) 0.54113(14) 0.1228(10) Uani 1 1 d . . . . .
C72 C 0.5322(8) 0.5398(6) 0.4949(7) 0.139(5) Uani 1 1 d D . . . .
H72A H 0.488261 0.586630 0.494004 0.166 Uiso 1 1 calc R U . . .
H72B H 0.553606 0.530268 0.453110 0.166 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'
O O 0.0106 0.0060 '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
C1 Te1 C17 95.3(2) . . ?
C1 Te1 C9 94.2(2) . . ?
C17 Te1 C9 90.9(2) . . ?
C2 C1 C6 120.0(5) . . ?
C2 C1 Te1 120.6(4) . . ?
C6 C1 Te1 119.4(4) . . ?
C3 C2 C1 120.0(6) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 119.8(6) . . ?
C2 C3 C7 119.6(8) . . ?
C4 C3 C7 120.6(7) . . ?
C5 C4 C3 119.8(6) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 121.5(7) . . ?
C4 C5 C8 118.1(6) . . ?
C6 C5 C8 120.3(6) . . ?
C5 C6 C1 118.9(6) . . ?
C5 C6 H6 120.5 . . ?
C1 C6 H6 120.5 . . ?
F1 C7 F2 112.9(12) . . ?
F1 C7 F3 106.6(11) . . ?
F2 C7 F3 100.5(8) . . ?
F1 C7 C3 115.1(8) . . ?
F2 C7 C3 109.8(9) . . ?
F3 C7 C3 110.9(9) . . ?
F6 C8 F4 107.8(7) . . ?
F6 C8 F5 105.5(6) . . ?
F4 C8 F5 106.0(7) . . ?
F6 C8 C5 112.1(6) . . ?
F4 C8 C5 113.1(5) . . ?
F5 C8 C5 111.8(7) . . ?
C14 C9 C10 120.0(5) . . ?
C14 C9 Te1 115.4(4) . . ?
C10 C9 Te1 124.6(4) . . ?
C9 C10 C11 120.8(7) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C10 120.2(7) . . ?
C12 C11 C15 120.7(7) . . ?
C10 C11 C15 119.2(8) . . ?
C11 C12 C13 119.5(7) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C12 C13 C14 120.0(7) . . ?
C12 C13 C16 121.0(8) . . ?
C14 C13 C16 119.0(8) . . ?
C9 C14 C13 119.5(7) . . ?
C9 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
F7 C15 F8 112.0(10) . . ?
F7 C15 F9 106.2(10) . . ?
F8 C15 F9 105.6(7) . . ?
F7 C15 C11 112.6(7) . . ?
F8 C15 C11 111.8(9) . . ?
F9 C15 C11 108.2(8) . . ?
F10A C16 F12A 110.7(15) . . ?
F12 C16 F11 104.6(12) . . ?
F10A C16 F11A 107.1(16) . . ?
F12A C16 F11A 106.5(15) . . ?
F12 C16 F10 103.5(13) . . ?
F11 C16 F10 104.5(14) . . ?
F10A C16 C13 114.3(15) . . ?
F12A C16 C13 106.9(16) . . ?
F12 C16 C13 117.5(13) . . ?
F11 C16 C13 112.4(12) . . ?
F11A C16 C13 111.1(15) . . ?
F10 C16 C13 112.9(11) . . ?
C18 C17 C22 120.1(5) . . ?
C18 C17 Te1 115.9(4) . . ?
C22 C17 Te1 124.0(4) . . ?
C17 C18 C19 119.7(5) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C20 C19 C18 120.5(5) . . ?
C20 C19 C23 121.0(6) . . ?
C18 C19 C23 118.5(6) . . ?
C21 C20 C19 119.3(5) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C20 C21 C22 120.9(6) . . ?
C20 C21 C24 118.2(6) . . ?
C22 C21 C24 120.9(6) . . ?
C17 C22 C21 119.5(5) . . ?
C17 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
F15 C23 F14 106.0(9) . . ?
F15 C23 F13 108.8(9) . . ?
F14 C23 F13 98.3(8) . . ?
F15 C23 C19 116.4(6) . . ?
F14 C23 C19 113.1(7) . . ?
F13 C23 C19 112.5(8) . . ?
F17A C24 F18A 116.6(13) . . ?
F18 C24 F16 110.4(10) . . ?
F18 C24 F17 104.5(9) . . ?
F16 C24 F17 102.0(7) . . ?
F17A C24 F16A 101.9(11) . . ?
F18A C24 F16A 99.2(12) . . ?
F17A C24 C21 113.8(12) . . ?
F18A C24 C21 117.4(12) . . ?
F18 C24 C21 115.9(8) . . ?
F16 C24 C21 113.0(8) . . ?
F17 C24 C21 109.8(7) . . ?
F16A C24 C21 104.5(8) . . ?
C33 B1 C41 104.0(4) . . ?
C33 B1 C49 113.6(4) . . ?
C41 B1 C49 111.8(4) . . ?
C33 B1 C25 113.3(4) . . ?
C41 B1 C25 112.5(4) . . ?
C49 B1 C25 102.0(4) . . ?
C30 C25 C26 116.7(5) . . ?
C30 C25 B1 120.4(5) . . ?
C26 C25 B1 122.1(5) . . ?
C25 C26 C27 121.7(5) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 H26 119.1 . . ?
C28 C27 C26 121.0(6) . . ?
C28 C27 C31 118.0(6) . . ?
C26 C27 C31 120.9(6) . . ?
C29 C28 C27 118.4(5) . . ?
C29 C28 H28 120.8 . . ?
C27 C28 H28 120.8 . . ?
C28 C29 C30 120.9(6) . . ?
C28 C29 C32 119.2(6) . . ?
C30 C29 C32 119.9(6) . . ?
C25 C30 C29 121.3(5) . . ?
C25 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
F19 C31 F20 105.6(8) . . ?
F19A C31 F20A 110.1(8) . . ?
F19 C31 F21 103.0(8) . . ?
F20 C31 F21 102.9(7) . . ?
F19A C31 F21A 109.3(8) . . ?
F20A C31 F21A 98.6(7) . . ?
F19A C31 C27 114.7(7) . . ?
F19 C31 C27 114.6(7) . . ?
F20 C31 C27 116.1(7) . . ?
F20A C31 C27 111.9(7) . . ?
F21 C31 C27 113.3(7) . . ?
F21A C31 C27 111.0(7) . . ?
F22 C32 F23 106.8(8) . . ?
F22 C32 F24 104.2(7) . . ?
F23 C32 F24 102.4(6) . . ?
F22 C32 C29 115.4(6) . . ?
F23 C32 C29 113.7(7) . . ?
F24 C32 C29 113.0(7) . . ?
C34 C33 C38 115.4(5) . . ?
C34 C33 B1 123.4(4) . . ?
C38 C33 B1 120.7(5) . . ?
C33 C34 C35 122.7(5) . . ?
C33 C34 H34 118.7 . . ?
C35 C34 H34 118.7 . . ?
C36 C35 C34 120.4(5) . . ?
C36 C35 C39 119.4(5) . . ?
C34 C35 C39 120.2(5) . . ?
C35 C36 C37 119.0(5) . . ?
C35 C36 H36 120.5 . . ?
C37 C36 H36 120.5 . . ?
C36 C37 C38 120.1(5) . . ?
C36 C37 C40 119.0(5) . . ?
C38 C37 C40 120.9(5) . . ?
C37 C38 C33 122.4(5) . . ?
C37 C38 H38 118.8 . . ?
C33 C38 H38 118.8 . . ?
F26 C39 F27 106.5(7) . . ?
F26 C39 F25 107.7(7) . . ?
F27 C39 F25 102.5(6) . . ?
F26 C39 C35 113.9(6) . . ?
F27 C39 C35 113.1(6) . . ?
F25 C39 C35 112.3(6) . . ?
F29 C40 F30 106.1(6) . . ?
F29 C40 F28 102.3(7) . . ?
F30 C40 F28 104.6(6) . . ?
F29 C40 C37 114.1(6) . . ?
F30 C40 C37 115.6(5) . . ?
F28 C40 C37 112.8(6) . . ?
C46 C41 C42 114.9(5) . . ?
C46 C41 B1 121.9(4) . . ?
C42 C41 B1 123.0(5) . . ?
C43 C42 C41 122.1(5) . . ?
C43 C42 H42 118.9 . . ?
C41 C42 H42 118.9 . . ?
C42 C43 C44 121.5(5) . . ?
C42 C43 C47 119.9(6) . . ?
C44 C43 C47 118.6(5) . . ?
C45 C44 C43 117.6(5) . . ?
C45 C44 H44 121.2 . . ?
C43 C44 H44 121.2 . . ?
C46 C45 C44 120.6(5) . . ?
C46 C45 C48 119.4(5) . . ?
C44 C45 C48 120.0(5) . . ?
C45 C46 C41 123.2(5) . . ?
C45 C46 H46 118.4 . . ?
C41 C46 H46 118.4 . . ?
F33 C47 F31 106.5(8) . . ?
F33A C47 F31A 110.9(12) . . ?
F33 C47 F32 106.1(9) . . ?
F31 C47 F32 102.6(8) . . ?
F33A C47 F32A 105.2(13) . . ?
F31A C47 F32A 102.9(12) . . ?
F33A C47 C43 114.2(10) . . ?
F33 C47 C43 113.9(6) . . ?
F31 C47 C43 112.9(7) . . ?
F31A C47 C43 111.7(10) . . ?
F32 C47 C43 113.9(6) . . ?
F32A C47 C43 111.2(10) . . ?
F35 C48 F36 107.3(6) . . ?
F35 C48 F34 106.1(6) . . ?
F36 C48 F34 102.9(7) . . ?
F35 C48 C45 115.1(6) . . ?
F36 C48 C45 112.0(5) . . ?
F34 C48 C45 112.5(6) . . ?
C54 C49 C50 115.5(4) . . ?
C54 C49 B1 122.6(5) . . ?
C50 C49 B1 121.5(4) . . ?
C51 C50 C49 122.4(5) . . ?
C51 C50 H50 118.8 . . ?
C49 C50 H50 118.8 . . ?
C50 C51 C52 120.9(5) . . ?
C50 C51 C55 121.0(5) . . ?
C52 C51 C55 118.1(5) . . ?
C53 C52 C51 117.0(5) . . ?
C53 C52 H52 121.5 . . ?
C51 C52 H52 121.5 . . ?
C52 C53 C54 122.2(5) . . ?
C52 C53 C56 118.4(5) . . ?
C54 C53 C56 119.4(6) . . ?
C53 C54 C49 121.9(5) . . ?
C53 C54 H54 119.0 . . ?
C49 C54 H54 119.0 . . ?
F37 C55 F38 104.9(7) . . ?
F37 C55 F39 104.5(7) . . ?
F38 C55 F39 101.9(7) . . ?
F37 C55 C51 115.7(6) . . ?
F38 C55 C51 113.7(6) . . ?
F39 C55 C51 114.7(5) . . ?
F42 C56 F40 109.0(9) . . ?
F42A C56 F41A 104.9(9) . . ?
F42A C56 F40A 104.1(8) . . ?
F41A C56 F40A 99.5(8) . . ?
F42 C56 F41 102.1(9) . . ?
F40 C56 F41 102.0(9) . . ?
F42 C56 C53 118.3(7) . . ?
F40 C56 C53 112.6(8) . . ?
F42A C56 C53 118.6(7) . . ?
F41A C56 C53 114.8(7) . . ?
F40A C56 C53 112.7(8) . . ?
F41 C56 C53 111.3(7) . . ?
O2 N1 C57 112.3(6) . . ?
O2 N1 C60 110.7(7) . . ?
C57 N1 C60 113.5(8) . . ?
O2 N1 C61 108.4(6) . . ?
C57 N1 C61 105.6(8) . . ?
C60 N1 C61 105.8(8) . . ?
N1 C57 C58 106.3(9) . . ?
N1 C57 H57A 110.5 . . ?
C58 C57 H57A 110.5 . . ?
N1 C57 H57B 110.5 . . ?
C58 C57 H57B 110.5 . . ?
H57A C57 H57B 108.7 . . ?
O1 C58 C57 114.5(11) . . ?
O1 C58 H58A 108.6 . . ?
C57 C58 H58A 108.6 . . ?
O1 C58 H58B 108.6 . . ?
C57 C58 H58B 108.6 . . ?
H58A C58 H58B 107.6 . . ?
C58 O1 C59 109.2(9) . . ?
O1 C59 C60 110.0(13) . . ?
O1 C59 H59A 109.7 . . ?
C60 C59 H59A 109.7 . . ?
O1 C59 H59B 109.6 . . ?
C60 C59 H59B 109.6 . . ?
H59A C59 H59B 108.2 . . ?
N1 C60 C59 105.6(10) . . ?
N1 C60 H60A 110.6 . . ?
C59 C60 H60A 110.6 . . ?
N1 C60 H60B 110.6 . . ?
C59 C60 H60B 110.6 . . ?
H60A C60 H60B 108.7 . . ?
N1 C61 H61A 109.5 . . ?
N1 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
N1 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O4 N2 C65 108.7(7) . . ?
O4 N2 C66 112.3(7) . . ?
C65 N2 C66 109.7(9) . . ?
O4 N2 C62 109.8(6) . . ?
C65 N2 C62 111.5(8) . . ?
C66 N2 C62 104.8(8) . . ?
C63 C62 N2 105.0(8) . . ?
C63 C62 H62A 110.7 . . ?
N2 C62 H62A 110.7 . . ?
C63 C62 H62B 110.7 . . ?
N2 C62 H62B 110.7 . . ?
H62A C62 H62B 108.8 . . ?
O3 C63 C62 116.3(10) . . ?
O3 C63 H63A 108.2 . . ?
C62 C63 H63A 108.2 . . ?
O3 C63 H63B 108.2 . . ?
C62 C63 H63B 108.2 . . ?
H63A C63 H63B 107.4 . . ?
C63 O3 C64 108.1(7) . . ?
O3 C64 C65 107.6(9) . . ?
O3 C64 H64A 110.2 . . ?
C65 C64 H64A 110.2 . . ?
O3 C64 H64B 110.2 . . ?
C65 C64 H64B 110.2 . . ?
H64A C64 H64B 108.5 . . ?
N2 C65 C64 108.6(9) . . ?
N2 C65 H65A 110.0 . . ?
C64 C65 H65A 110.0 . . ?
N2 C65 H65B 110.0 . . ?
C64 C65 H65B 110.0 . . ?
H65A C65 H65B 108.4 . . ?
N2 C66 H66A 109.5 . . ?
N2 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
N2 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O6 N3 C67 109.4(9) . . ?
O6 N3 C71 115.2(10) . . ?
C67 N3 C71 109.1(12) . . ?
O6 N3 C70 111.7(9) . . ?
C67 N3 C70 115.3(10) . . ?
C71 N3 C70 95.7(12) . . ?
N3 C67 C68 108.9(12) . . ?
N3 C67 H67A 109.9 . . ?
C68 C67 H67A 109.9 . . ?
N3 C67 H67B 109.9 . . ?
C68 C67 H67B 109.9 . . ?
H67A C67 H67B 108.3 . . ?
C67 C68 O5 108.5(12) . . ?
C67 C68 H68A 110.0 . . ?
O5 C68 H68A 110.0 . . ?
C67 C68 H68B 110.0 . . ?
O5 C68 H68B 110.0 . . ?
H68A C68 H68B 108.4 . . ?
O5 C69 C70 117.7(12) . . ?
O5 C69 H69A 107.9 . . ?
C70 C69 H69A 107.9 . . ?
O5 C69 H69B 107.9 . . ?
C70 C69 H69B 107.9 . . ?
H69A C69 H69B 107.2 . . ?
C69 O5 C68 104.4(10) . . ?
C69 C70 N3 100.1(11) . . ?
C69 C70 H70A 111.8 . . ?
N3 C70 H70A 111.7 . . ?
C69 C70 H70B 111.8 . . ?
N3 C70 H70B 111.8 . . ?
H70A C70 H70B 109.5 . . ?
N3 C71 H71A 109.5 . . ?
N3 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
N3 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C72 C72 Cl1 121.9(13) 2_666 . ?
C72 C72 H72A 106.8 2_666 . ?
Cl1 C72 H72A 106.8 . . ?
C72 C72 H72B 106.8 2_666 . ?
Cl1 C72 H72B 106.8 . . ?
H72A C72 H72B 106.7 . . ?
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 C1 2.132(5) . ?
Te1 C17 2.154(5) . ?
Te1 C9 2.165(5) . ?
C1 C2 1.386(8) . ?
C1 C6 1.395(8) . ?
C2 C3 1.383(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.388(11) . ?
C3 C7 1.506(11) . ?
C4 C5 1.365(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.376(8) . ?
C5 C8 1.504(10) . ?
C6 H6 0.9500 . ?
C7 F1 1.218(12) . ?
C7 F2 1.319(12) . ?
C7 F3 1.337(12) . ?
C8 F6 1.311(8) . ?
C8 F4 1.320(9) . ?
C8 F5 1.340(9) . ?
C9 C14 1.365(8) . ?
C9 C10 1.380(8) . ?
C10 C11 1.380(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.366(11) . ?
C11 C15 1.527(12) . ?
C12 C13 1.395(12) . ?
C12 H12 0.9500 . ?
C13 C14 1.403(9) . ?
C13 C16 1.479(13) . ?
C14 H14 0.9500 . ?
C15 F7 1.287(12) . ?
C15 F8 1.305(10) . ?
C15 F9 1.348(10) . ?
C16 F10A 1.298(16) . ?
C16 F12A 1.318(15) . ?
C16 F12 1.326(13) . ?
C16 F11 1.327(14) . ?
C16 F11A 1.335(16) . ?
C16 F10 1.352(16) . ?
C17 C18 1.373(7) . ?
C17 C22 1.378(7) . ?
C18 C19 1.392(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.372(9) . ?
C19 C23 1.493(9) . ?
C20 C21 1.370(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(8) . ?
C21 C24 1.501(10) . ?
C22 H22 0.9500 . ?
C23 F15 1.252(9) . ?
C23 F14 1.269(10) . ?
C23 F13 1.299(10) . ?
C24 F17A 1.267(14) . ?
C24 F18A 1.289(14) . ?
C24 F18 1.292(10) . ?
C24 F16 1.308(10) . ?
C24 F17 1.398(9) . ?
C24 F16A 1.443(14) . ?
B1 C33 1.633(8) . ?
B1 C41 1.637(8) . ?
B1 C49 1.646(7) . ?
B1 C25 1.654(8) . ?
C25 C30 1.391(8) . ?
C25 C26 1.392(7) . ?
C26 C27 1.397(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.380(9) . ?
C27 C31 1.476(9) . ?
C28 C29 1.370(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.413(8) . ?
C29 C32 1.480(10) . ?
C30 H30 0.9500 . ?
C31 F19A 1.260(10) . ?
C31 F19 1.344(11) . ?
C31 F20 1.344(11) . ?
C31 F20A 1.360(11) . ?
C31 F21 1.374(11) . ?
C31 F21A 1.397(11) . ?
C32 F22 1.302(9) . ?
C32 F23 1.327(10) . ?
C32 F24 1.344(9) . ?
C33 C34 1.389(7) . ?
C33 C38 1.407(7) . ?
C34 C35 1.390(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.376(8) . ?
C35 C39 1.500(8) . ?
C36 C37 1.380(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.390(7) . ?
C37 C40 1.480(8) . ?
C38 H38 0.9500 . ?
C39 F26 1.290(8) . ?
C39 F27 1.311(9) . ?
C39 F25 1.314(9) . ?
C40 F29 1.294(8) . ?
C40 F30 1.311(8) . ?
C40 F28 1.320(9) . ?
C41 C46 1.403(7) . ?
C41 C42 1.405(7) . ?
C42 C43 1.376(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.392(9) . ?
C43 C47 1.496(8) . ?
C44 C45 1.382(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.378(8) . ?
C45 C48 1.489(9) . ?
C46 H46 0.9500 . ?
C47 F33A 1.263(13) . ?
C47 F33 1.292(9) . ?
C47 F31 1.324(9) . ?
C47 F31A 1.338(13) . ?
C47 F32 1.338(10) . ?
C47 F32A 1.350(13) . ?
C48 F35 1.294(8) . ?
C48 F36 1.314(8) . ?
C48 F34 1.338(9) . ?
C49 C54 1.398(7) . ?
C49 C50 1.399(7) . ?
C50 C51 1.394(7) . ?
C50 H50 0.9500 . ?
C51 C52 1.395(8) . ?
C51 C55 1.474(8) . ?
C52 C53 1.376(8) . ?
C52 H52 0.9500 . ?
C53 C54 1.386(8) . ?
C53 C56 1.469(9) . ?
C54 H54 0.9500 . ?
C55 F37 1.274(8) . ?
C55 F38 1.286(9) . ?
C55 F39 1.313(8) . ?
C56 F42 1.313(11) . ?
C56 F40 1.330(12) . ?
C56 F42A 1.330(11) . ?
C56 F41A 1.348(12) . ?
C56 F40A 1.389(11) . ?
C56 F41 1.406(12) . ?
N1 O2 1.363(7) . ?
N1 C57 1.442(11) . ?
N1 C60 1.444(11) . ?
N1 C61 1.559(12) . ?
C57 C58 1.485(12) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 O1 1.426(15) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
O1 C59 1.495(18) . ?
C59 C60 1.549(19) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
N2 O4 1.381(7) . ?
N2 C65 1.423(12) . ?
N2 C66 1.512(11) . ?
N2 C62 1.534(11) . ?
C62 C63 1.450(13) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 O3 1.413(13) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
O3 C64 1.417(13) . ?
C64 C65 1.527(16) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
N3 O6 1.390(9) . ?
N3 C67 1.406(12) . ?
N3 C71 1.485(15) . ?
N3 C70 1.538(13) . ?
C67 C68 1.476(13) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 O5 1.483(12) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 O5 1.434(12) . ?
C69 C70 1.478(13) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
Cl1 C72 1.676(11) . ?
C72 C72 1.374(15) 2_666 ?
C72 H72A 0.9900 . ?
C72 H72B 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 0.0(9) . . . . ?
Te1 C1 C2 C3 -176.5(5) . . . . ?
C1 C2 C3 C4 1.3(11) . . . . ?
C1 C2 C3 C7 -178.8(8) . . . . ?
C2 C3 C4 C5 -1.0(12) . . . . ?
C7 C3 C4 C5 179.1(8) . . . . ?
C3 C4 C5 C6 -0.7(12) . . . . ?
C3 C4 C5 C8 177.7(7) . . . . ?
C4 C5 C6 C1 2.1(10) . . . . ?
C8 C5 C6 C1 -176.4(6) . . . . ?
C2 C1 C6 C5 -1.7(9) . . . . ?
Te1 C1 C6 C5 174.9(4) . . . . ?
C2 C3 C7 F1 -18.3(16) . . . . ?
C4 C3 C7 F1 161.6(12) . . . . ?
C2 C3 C7 F2 110.4(10) . . . . ?
C4 C3 C7 F2 -69.6(12) . . . . ?
C2 C3 C7 F3 -139.5(9) . . . . ?
C4 C3 C7 F3 40.4(14) . . . . ?
C4 C5 C8 F6 -54.0(10) . . . . ?
C6 C5 C8 F6 124.5(7) . . . . ?
C4 C5 C8 F4 -176.1(7) . . . . ?
C6 C5 C8 F4 2.4(10) . . . . ?
C4 C5 C8 F5 64.3(9) . . . . ?
C6 C5 C8 F5 -117.2(7) . . . . ?
C14 C9 C10 C11 -2.3(9) . . . . ?
Te1 C9 C10 C11 176.2(5) . . . . ?
C9 C10 C11 C12 2.4(10) . . . . ?
C9 C10 C11 C15 -175.9(7) . . . . ?
C10 C11 C12 C13 -1.0(11) . . . . ?
C15 C11 C12 C13 177.3(7) . . . . ?
C11 C12 C13 C14 -0.5(11) . . . . ?
C11 C12 C13 C16 -179.8(7) . . . . ?
C10 C9 C14 C13 0.8(9) . . . . ?
Te1 C9 C14 C13 -177.9(5) . . . . ?
C12 C13 C14 C9 0.6(10) . . . . ?
C16 C13 C14 C9 179.9(7) . . . . ?
C12 C11 C15 F7 -139.6(9) . . . . ?
C10 C11 C15 F7 38.7(12) . . . . ?
C12 C11 C15 F8 -12.5(12) . . . . ?
C10 C11 C15 F8 165.8(7) . . . . ?
C12 C11 C15 F9 103.3(9) . . . . ?
C10 C11 C15 F9 -78.4(10) . . . . ?
C12 C13 C16 F10A 109(2) . . . . ?
C14 C13 C16 F10A -70(2) . . . . ?
C12 C13 C16 F12A -13(3) . . . . ?
C14 C13 C16 F12A 167(3) . . . . ?
C12 C13 C16 F12 22.4(18) . . . . ?
C14 C13 C16 F12 -157.0(15) . . . . ?
C12 C13 C16 F11 -99.2(16) . . . . ?
C14 C13 C16 F11 81.5(17) . . . . ?
C12 C13 C16 F11A -129(2) . . . . ?
C14 C13 C16 F11A 51(2) . . . . ?
C12 C13 C16 F10 142.9(16) . . . . ?
C14 C13 C16 F10 -36.5(18) . . . . ?
C22 C17 C18 C19 0.7(8) . . . . ?
Te1 C17 C18 C19 -178.4(4) . . . . ?
C17 C18 C19 C20 -0.3(9) . . . . ?
C17 C18 C19 C23 177.9(6) . . . . ?
C18 C19 C20 C21 -0.2(9) . . . . ?
C23 C19 C20 C21 -178.4(7) . . . . ?
C19 C20 C21 C22 0.3(10) . . . . ?
C19 C20 C21 C24 -179.5(6) . . . . ?
C18 C17 C22 C21 -0.7(8) . . . . ?
Te1 C17 C22 C21 178.4(4) . . . . ?
C20 C21 C22 C17 0.2(9) . . . . ?
C24 C21 C22 C17 179.9(6) . . . . ?
C20 C19 C23 F15 -160.8(9) . . . . ?
C18 C19 C23 F15 21.0(12) . . . . ?
C20 C19 C23 F14 76.1(11) . . . . ?
C18 C19 C23 F14 -102.1(9) . . . . ?
C20 C19 C23 F13 -34.2(11) . . . . ?
C18 C19 C23 F13 147.6(8) . . . . ?
C20 C21 C24 F17A 114.1(13) . . . . ?
C22 C21 C24 F17A -65.7(14) . . . . ?
C20 C21 C24 F18A -27.0(18) . . . . ?
C22 C21 C24 F18A 153.2(16) . . . . ?
C20 C21 C24 F18 163.2(12) . . . . ?
C22 C21 C24 F18 -16.6(14) . . . . ?
C20 C21 C24 F16 -68.0(11) . . . . ?
C22 C21 C24 F16 112.2(9) . . . . ?
C20 C21 C24 F17 45.1(10) . . . . ?
C22 C21 C24 F17 -134.6(8) . . . . ?
C20 C21 C24 F16A -135.7(12) . . . . ?
C22 C21 C24 F16A 44.5(13) . . . . ?
C33 B1 C25 C30 -156.7(5) . . . . ?
C41 B1 C25 C30 -39.1(6) . . . . ?
C49 B1 C25 C30 80.8(6) . . . . ?
C33 B1 C25 C26 33.7(7) . . . . ?
C41 B1 C25 C26 151.3(5) . . . . ?
C49 B1 C25 C26 -88.8(5) . . . . ?
C30 C25 C26 C27 1.0(7) . . . . ?
B1 C25 C26 C27 171.0(5) . . . . ?
C25 C26 C27 C28 -0.5(8) . . . . ?
C25 C26 C27 C31 -178.1(5) . . . . ?
C26 C27 C28 C29 -0.4(9) . . . . ?
C31 C27 C28 C29 177.4(6) . . . . ?
C27 C28 C29 C30 0.5(9) . . . . ?
C27 C28 C29 C32 -178.5(6) . . . . ?
C26 C25 C30 C29 -0.9(8) . . . . ?
B1 C25 C30 C29 -171.0(5) . . . . ?
C28 C29 C30 C25 0.1(9) . . . . ?
C32 C29 C30 C25 179.1(6) . . . . ?
C28 C27 C31 F19A -91.6(11) . . . . ?
C26 C27 C31 F19A 86.1(11) . . . . ?
C28 C27 C31 F19 -172.7(9) . . . . ?
C26 C27 C31 F19 5.1(11) . . . . ?
C28 C27 C31 F20 63.8(10) . . . . ?
C26 C27 C31 F20 -118.4(9) . . . . ?
C28 C27 C31 F20A 142.0(9) . . . . ?
C26 C27 C31 F20A -40.3(10) . . . . ?
C28 C27 C31 F21 -54.8(10) . . . . ?
C26 C27 C31 F21 122.9(9) . . . . ?
C28 C27 C31 F21A 32.9(9) . . . . ?
C26 C27 C31 F21A -149.4(8) . . . . ?
C28 C29 C32 F22 171.4(7) . . . . ?
C30 C29 C32 F22 -7.6(11) . . . . ?
C28 C29 C32 F23 -64.7(10) . . . . ?
C30 C29 C32 F23 116.3(8) . . . . ?
C28 C29 C32 F24 51.6(10) . . . . ?
C30 C29 C32 F24 -127.5(7) . . . . ?
C41 B1 C33 C34 87.8(6) . . . . ?
C49 B1 C33 C34 -33.9(7) . . . . ?
C25 B1 C33 C34 -149.8(5) . . . . ?
C41 B1 C33 C38 -84.2(6) . . . . ?
C49 B1 C33 C38 154.0(5) . . . . ?
C25 B1 C33 C38 38.2(7) . . . . ?
C38 C33 C34 C35 -1.0(8) . . . . ?
B1 C33 C34 C35 -173.5(5) . . . . ?
C33 C34 C35 C36 0.0(9) . . . . ?
C33 C34 C35 C39 178.4(6) . . . . ?
C34 C35 C36 C37 0.9(9) . . . . ?
C39 C35 C36 C37 -177.6(6) . . . . ?
C35 C36 C37 C38 -0.6(9) . . . . ?
C35 C36 C37 C40 178.3(6) . . . . ?
C36 C37 C38 C33 -0.5(9) . . . . ?
C40 C37 C38 C33 -179.5(6) . . . . ?
C34 C33 C38 C37 1.3(8) . . . . ?
B1 C33 C38 C37 174.0(5) . . . . ?
C36 C35 C39 F26 -9.9(10) . . . . ?
C34 C35 C39 F26 171.6(7) . . . . ?
C36 C35 C39 F27 -131.8(6) . . . . ?
C34 C35 C39 F27 49.7(9) . . . . ?
C36 C35 C39 F25 112.8(7) . . . . ?
C34 C35 C39 F25 -65.7(8) . . . . ?
C36 C37 C40 F29 -51.5(9) . . . . ?
C38 C37 C40 F29 127.5(7) . . . . ?
C36 C37 C40 F30 -174.9(6) . . . . ?
C38 C37 C40 F30 4.0(10) . . . . ?
C36 C37 C40 F28 64.7(8) . . . . ?
C38 C37 C40 F28 -116.3(7) . . . . ?
C33 B1 C41 C46 -87.7(5) . . . . ?
C49 B1 C41 C46 35.2(6) . . . . ?
C25 B1 C41 C46 149.3(5) . . . . ?
C33 B1 C41 C42 85.9(6) . . . . ?
C49 B1 C41 C42 -151.2(5) . . . . ?
C25 B1 C41 C42 -37.1(7) . . . . ?
C46 C41 C42 C43 -1.3(7) . . . . ?
B1 C41 C42 C43 -175.3(5) . . . . ?
C41 C42 C43 C44 -1.2(8) . . . . ?
C41 C42 C43 C47 178.6(5) . . . . ?
C42 C43 C44 C45 1.8(8) . . . . ?
C47 C43 C44 C45 -178.0(5) . . . . ?
C43 C44 C45 C46 0.1(8) . . . . ?
C43 C44 C45 C48 -178.4(5) . . . . ?
C44 C45 C46 C41 -2.8(8) . . . . ?
C48 C45 C46 C41 175.7(5) . . . . ?
C42 C41 C46 C45 3.3(7) . . . . ?
B1 C41 C46 C45 177.4(5) . . . . ?
C42 C43 C47 F33A 59(2) . . . . ?
C44 C43 C47 F33A -121.6(19) . . . . ?
C42 C43 C47 F33 -114.1(12) . . . . ?
C44 C43 C47 F33 65.8(13) . . . . ?
C42 C43 C47 F31 124.3(10) . . . . ?
C44 C43 C47 F31 -55.9(11) . . . . ?
C42 C43 C47 F31A -174.6(18) . . . . ?
C44 C43 C47 F31A 5.2(19) . . . . ?
C42 C43 C47 F32 7.8(13) . . . . ?
C44 C43 C47 F32 -172.4(11) . . . . ?
C42 C43 C47 F32A -60.3(18) . . . . ?
C44 C43 C47 F32A 119.6(17) . . . . ?
C46 C45 C48 F35 -179.0(6) . . . . ?
C44 C45 C48 F35 -0.5(9) . . . . ?
C46 C45 C48 F36 -56.0(8) . . . . ?
C44 C45 C48 F36 122.5(7) . . . . ?
C46 C45 C48 F34 59.3(8) . . . . ?
C44 C45 C48 F34 -122.2(7) . . . . ?
C33 B1 C49 C54 150.9(5) . . . . ?
C41 B1 C49 C54 33.5(7) . . . . ?
C25 B1 C49 C54 -86.8(6) . . . . ?
C33 B1 C49 C50 -36.6(7) . . . . ?
C41 B1 C49 C50 -153.9(5) . . . . ?
C25 B1 C49 C50 85.7(6) . . . . ?
C54 C49 C50 C51 0.6(8) . . . . ?
B1 C49 C50 C51 -172.5(5) . . . . ?
C49 C50 C51 C52 0.0(8) . . . . ?
C49 C50 C51 C55 178.6(5) . . . . ?
C50 C51 C52 C53 -0.5(9) . . . . ?
C55 C51 C52 C53 -179.1(6) . . . . ?
C51 C52 C53 C54 0.3(9) . . . . ?
C51 C52 C53 C56 -179.4(6) . . . . ?
C52 C53 C54 C49 0.4(9) . . . . ?
C56 C53 C54 C49 -179.9(6) . . . . ?
C50 C49 C54 C53 -0.8(8) . . . . ?
B1 C49 C54 C53 172.2(5) . . . . ?
C50 C51 C55 F37 -145.5(7) . . . . ?
C52 C51 C55 F37 33.2(9) . . . . ?
C50 C51 C55 F38 93.0(9) . . . . ?
C52 C51 C55 F38 -88.3(9) . . . . ?
C50 C51 C55 F39 -23.7(9) . . . . ?
C52 C51 C55 F39 155.0(7) . . . . ?
C52 C53 C56 F42 1.2(14) . . . . ?
C54 C53 C56 F42 -178.6(11) . . . . ?
C52 C53 C56 F40 -127.4(10) . . . . ?
C54 C53 C56 F40 52.9(12) . . . . ?
C52 C53 C56 F42A -174.6(10) . . . . ?
C54 C53 C56 F42A 5.6(13) . . . . ?
C52 C53 C56 F41A 60.2(11) . . . . ?
C54 C53 C56 F41A -119.5(9) . . . . ?
C52 C53 C56 F40A -52.7(10) . . . . ?
C54 C53 C56 F40A 127.6(9) . . . . ?
C52 C53 C56 F41 118.9(9) . . . . ?
C54 C53 C56 F41 -60.9(10) . . . . ?
O2 N1 C57 C58 64.4(10) . . . . ?
C60 N1 C57 C58 -62.2(11) . . . . ?
C61 N1 C57 C58 -177.7(8) . . . . ?
N1 C57 C58 O1 57.8(13) . . . . ?
C57 C58 O1 C59 -56.6(16) . . . . ?
C58 O1 C59 C60 55.7(15) . . . . ?
O2 N1 C60 C59 -63.8(11) . . . . ?
C57 N1 C60 C59 63.6(12) . . . . ?
C61 N1 C60 C59 178.9(10) . . . . ?
O1 C59 C60 N1 -58.1(13) . . . . ?
O4 N2 C62 C63 -66.3(10) . . . . ?
C65 N2 C62 C63 54.2(11) . . . . ?
C66 N2 C62 C63 172.8(9) . . . . ?
N2 C62 C63 O3 -56.0(11) . . . . ?
C62 C63 O3 C64 63.4(12) . . . . ?
C63 O3 C64 C65 -61.9(11) . . . . ?
O4 N2 C65 C64 61.4(9) . . . . ?
C66 N2 C65 C64 -175.4(9) . . . . ?
C62 N2 C65 C64 -59.8(11) . . . . ?
O3 C64 C65 N2 63.5(11) . . . . ?
O6 N3 C67 C68 -65.8(13) . . . . ?
C71 N3 C67 C68 167.4(13) . . . . ?
C70 N3 C67 C68 61.1(14) . . . . ?
N3 C67 C68 O5 -62.3(13) . . . . ?
C70 C69 O5 C68 -66.4(14) . . . . ?
C67 C68 O5 C69 61.7(13) . . . . ?
O5 C69 C70 N3 59.2(13) . . . . ?
O6 N3 C70 C69 70.7(11) . . . . ?
C67 N3 C70 C69 -55.0(13) . . . . ?
C71 N3 C70 C69 -169.3(10) . . . . ?
