# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fpy2te_ph2se2
_database_code_depnum_ccdc_archive 'CCDC 2173374'
loop_
_audit_author_name
_audit_author_address
'Yury Torubaev'
;Kurnakov Institute of General and Inorganic Chemistry
Russia
;
_audit_update_record             
;
2022-05-17 deposited with the CCDC.	2022-09-04 downloaded from the CCDC.
;
_audit_creation_date             2022-05-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
'diphenyl-diselenide  bis-(tetrafluoro-4-pyridyl)-telluride'
_chemical_formula_moiety         'C10 F8 N2 Te, C12 H10 Se2'
_chemical_formula_sum            'C22 H10 F8 N2 Se2 Te'
_chemical_formula_weight         739.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.1759 6.3531 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.8234(2)
_cell_length_b                   14.1653(3)
_cell_length_c                   15.1819(4)
_cell_angle_alpha                66.908(2)
_cell_angle_beta                 84.933(2)
_cell_angle_gamma                84.565(2)
_cell_volume                     1145.04(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14305
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.9890
_cell_measurement_theta_min      3.6050
_shelx_estimated_absorpt_T_max   0.474
_shelx_estimated_absorpt_T_min   0.322
_exptl_absorpt_coefficient_mu    14.640
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.95a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark yellow'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.146
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18274
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.411
_diffrn_reflns_theta_min         3.169
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3829
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -109.00 -82.00   1.00    1.25    --  -41.19 -38.00  60.00   27
  2  ω    -52.00  29.00   1.00    1.25    --  -41.19  38.00-120.00   81
  3  ω   -124.00 -39.00   1.00    1.25    --  -41.19 178.00 -90.00   85
  4  ω   -115.00 -30.00   1.00    1.25    --  -41.19 -38.00  90.00   85
  5  ω      7.00  47.00   1.00    1.25    --   41.19 -99.00 -60.00   40
  6  ω    100.00 130.00   1.00    1.25    --   41.19 178.00 -90.00   30
  7  ω     30.00  72.00   1.00    2.50    --  112.00 -95.00  30.00   42
  8  ω     48.00 108.00   1.00    2.50    --  112.00 -61.00  60.00   60
  9  ω     57.00 106.00   1.00    2.50    --  112.00 -95.00  60.00   49
 10  ω    151.00 176.00   1.00    2.50    --  112.00  77.00-150.00   25
 11  ω    106.00 131.00   1.00    2.50    --  112.00  77.00-150.00   25
 12  ω     40.00 138.00   1.00    2.50    --  112.00 -45.00 120.00   98
 13  ω     43.00 131.00   1.00    2.50    --  112.00 -61.00-120.00   88
 14  ω     32.00 106.00   1.00    2.50    --  112.00 -95.00 150.00   74
 15  ω     53.00 135.00   1.00    2.50    --  112.00 -30.00-150.00   82
 16  ω     75.00 100.00   1.00    2.50    --  112.00 -95.00 -30.00   25
 17  ω     82.00 111.00   1.00    2.50    --  112.00-125.00-120.00   29
 18  ω     46.00  71.00   1.00    2.50    --  112.00-125.00 150.00   25
 19  ω     77.00 102.00   1.00    2.50    --  112.00-125.00 150.00   25
 20  ω     57.00 106.00   1.00    2.50    --  112.00 -95.00-120.00   49
 21  ω    109.00 178.00   1.00    2.50    --  112.00  77.00-180.00   69
 22  ω     81.00 106.00   1.00    2.50    --  112.00 -95.00   0.00   25
 23  ω     32.00 171.00   1.00    2.50    --  112.00   0.00   0.00  139
 24  ω      2.00  27.00   1.00    1.25    --   38.00  87.00   2.71   25
 25  ω    -60.00  35.00   1.00    1.25    --  -41.19  77.00 120.00   95
 26  ω   -115.00 -59.00   1.00    1.25    --  -41.19 -38.00-180.00   56
 27  ω    -51.00 -21.00   1.00    1.25    --  -41.19 -38.00-180.00   30
 28  ω     86.00 111.00   1.00    1.25    --   41.19  57.00-120.00   25
 29  ω     14.00  43.00   1.00    1.25    --   41.19  57.00-120.00   29
 30  ω     16.00  42.00   1.00    1.25    --   50.00  82.00  38.51   26
 31  ω     16.00  41.00   1.00    1.25    --   50.00  82.00-119.52   25
 32  ω     16.00  41.00   1.00    1.25    --   50.00  82.00-177.50   25
 33  ω     24.00  55.00   1.00    1.25    --   54.00  71.00 102.50   31
 34  ω     27.00  61.00   1.00    1.25    --   58.00  70.00 -40.99   34
 35  ω     27.00  80.00   1.00    1.25    --   58.00  71.00 157.76   53
 36  ω     27.00  80.00   1.00    1.25    --   58.00  70.00-114.96   53
 37  ω     31.00  70.00   1.00    1.25    --   62.00  70.00  -0.93   39
 38  ω     40.00  83.00   1.00    1.25    --   62.00  71.00  27.89   43
 39  ω     52.00  83.00   1.00    2.50    --   82.00  68.00  83.72   31
 40  ω     83.00 124.00   1.00    2.50    --  112.00  61.00 -90.00   41
 41  ω     83.00 165.00   1.00    2.50    --  112.00  61.00  60.00   82
 42  ω     83.00 111.00   1.00    2.50    --  112.00  61.00 -60.00   28
 43  ω     83.00 133.00   1.00    2.50    --  112.00  61.00  30.00   50
 44  ω     83.00 142.00   1.00    2.50    --  112.00  61.00-180.00   59
 45  ω     85.00 111.00   1.00    2.50    --  112.00  61.00-150.00   26
 46  ω    138.00 164.00   1.00    2.50    --  112.00  61.00 150.00   26
 47  ω     91.00 125.00   1.00    2.50    --  112.00  45.00-180.00   34
 48  ω     86.00 132.00   1.00    2.50    --  112.00  45.00 120.00   46
 49  ω     83.00 110.00   1.00    2.50    --  112.00  61.00 150.00   27
 50  ω    153.00 178.00   1.00    2.50    --  112.00  61.00 -30.00   25
 51  ω    125.00 175.00   1.00    2.50    --  112.00  61.00   0.00   50
 52  ω     83.00 108.00   1.00    2.50    --  112.00  61.00  90.00   25
 53  ω    127.00 152.00   1.00    2.50    --  112.00  61.00  90.00   25
 54  ω     83.00 116.00   1.00    2.50    --  112.00  61.00 -30.00   33
 55  ω     83.00 116.00   1.00    2.50    --  112.00  61.00   0.00   33
 56  ω     83.00 136.00   1.00    2.50    --  112.00  61.00-120.00   53
 57  ω     83.00 109.00   1.00    2.50    --  112.00  61.00 120.00   26
 58  ω     91.00 117.00   1.00    2.50    --  112.00  45.00 -30.00   26
 59  ω     82.00 143.00   1.00    2.50    --  112.00  69.00 118.81   61
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4635
_reflns_number_total             4729
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.267
_refine_diff_density_min         -1.102
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4729
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0300
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0559P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0771
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C12(H12), C2(H2), C10(H10), C11(H11), C9(H9), C6(H6), C3(H3), C4(H4),
 C5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.35724(3) 0.83507(2) 0.03270(2) 0.01114(7) Uani 1 1 d . . . . .
Se1 Se 0.40861(5) 0.00875(2) 0.79295(2) 0.01081(8) Uani 1 1 d . . . . .
Se2 Se 0.77797(5) 0.06046(2) 0.78587(2) 0.01056(8) Uani 1 1 d . . . . .
F3 F -0.0882(3) 0.77200(12) 0.18529(12) 0.0153(3) Uani 1 1 d . . . . .
F2 F 0.6607(3) 0.62250(13) 0.15170(12) 0.0168(3) Uani 1 1 d . . . . .
F6 F 0.7977(3) 0.80750(13) -0.10778(12) 0.0184(3) Uani 1 1 d . . . . .
F4 F -0.1656(3) 0.60002(13) 0.33989(12) 0.0184(3) Uani 1 1 d . . . . .
F7 F 0.0917(3) 0.64916(13) 0.01671(12) 0.0171(3) Uani 1 1 d . . . . .
F1 F 0.5436(3) 0.45528(13) 0.30685(12) 0.0200(4) Uani 1 1 d . . . . .
F8 F 0.2187(4) 0.52165(14) -0.07267(15) 0.0266(4) Uani 1 1 d . . . . .
F5 F 0.8851(3) 0.67460(15) -0.19525(14) 0.0285(4) Uani 1 1 d . . . . .
N1 N 0.1890(4) 0.52797(18) 0.32249(17) 0.0147(5) Uani 1 1 d . . . . .
N2 N 0.5511(5) 0.59884(19) -0.13452(19) 0.0202(5) Uani 1 1 d . . . . .
C7 C 0.7804(5) 0.17839(19) 0.66566(18) 0.0108(5) Uani 1 1 d . . . . .
C8 C 0.9849(5) 0.1920(2) 0.60790(19) 0.0149(5) Uani 1 1 d . . . . .
H8 H 1.111386 0.142065 0.625534 0.018 Uiso 1 1 calc R . . . .
C18 C 0.4386(5) 0.7349(2) -0.04148(18) 0.0118(5) Uani 1 1 d . . . . .
C1 C 0.4432(5) -0.0660(2) 0.70923(19) 0.0127(5) Uani 1 1 d . . . . .
C16 C 0.3897(5) 0.5355(2) 0.2746(2) 0.0142(5) Uani 1 1 d . . . . .
C12 C 0.5920(5) 0.2495(2) 0.6395(2) 0.0135(5) Uani 1 1 d . . . . .
H12 H 0.453220 0.239101 0.679005 0.016 Uiso 1 1 calc R . . . .
C17 C 0.4498(5) 0.6213(2) 0.19490(19) 0.0118(5) Uani 1 1 d . . . . .
C13 C 0.2908(5) 0.70435(19) 0.16064(18) 0.0108(5) Uani 1 1 d . . . . .
C20 C 0.3576(5) 0.5946(2) -0.0817(2) 0.0177(6) Uani 1 1 d . . . . .
C2 C 0.2644(5) -0.1270(2) 0.7149(2) 0.0180(6) Uani 1 1 d . . . . .
H2 H 0.136852 -0.132680 0.759826 0.022 Uiso 1 1 calc R . . . .
C22 C 0.6424(5) 0.7389(2) -0.0970(2) 0.0138(5) Uani 1 1 d . . . . .
C15 C 0.0386(5) 0.6070(2) 0.29111(19) 0.0131(5) Uani 1 1 d . . . . .
C10 C 0.8138(5) 0.3520(2) 0.4972(2) 0.0165(6) Uani 1 1 d . . . . .
H10 H 0.825363 0.411830 0.439828 0.020 Uiso 1 1 calc R . . . .
C11 C 0.6093(5) 0.3362(2) 0.5546(2) 0.0142(5) Uani 1 1 d . . . . .
H11 H 0.480839 0.384877 0.535703 0.017 Uiso 1 1 calc R . . . .
C14 C 0.0799(5) 0.69610(19) 0.21139(19) 0.0116(5) Uani 1 1 d . . . . .
C9 C 1.0006(5) 0.2802(2) 0.5239(2) 0.0169(6) Uani 1 1 d . . . . .
H9 H 1.139978 0.291174 0.484744 0.020 Uiso 1 1 calc R . . . .
C19 C 0.2934(5) 0.6606(2) -0.03520(19) 0.0130(5) Uani 1 1 d . . . . .
C6 C 0.6314(6) -0.0578(3) 0.6448(2) 0.0221(6) Uani 1 1 d . . . . .
H6 H 0.753313 -0.016234 0.641441 0.026 Uiso 1 1 calc R . . . .
C21 C 0.6891(5) 0.6699(2) -0.1418(2) 0.0190(6) Uani 1 1 d . . . . .
C3 C 0.2744(6) -0.1798(2) 0.6537(2) 0.0238(6) Uani 1 1 d . . . . .
H3 H 0.152576 -0.221268 0.656697 0.029 Uiso 1 1 calc R . . . .
C4 C 0.4607(6) -0.1720(3) 0.5891(2) 0.0255(7) Uani 1 1 d . . . . .
H4 H 0.466920 -0.207828 0.547478 0.031 Uiso 1 1 calc R . . . .
C5 C 0.6384(6) -0.1120(3) 0.5850(3) 0.0293(7) Uani 1 1 d . . . . .
H5 H 0.767165 -0.107572 0.540846 0.035 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C18 2.130(3) . ?
Te1 C13 2.129(3) . ?
Se1 Se2 2.3174(4) . ?
Se1 C1 1.935(3) . ?
Se2 C7 1.931(2) . ?
F3 C14 1.344(3) . ?
F2 C17 1.339(3) . ?
F6 C22 1.344(3) . ?
F4 C15 1.334(3) . ?
F7 C19 1.341(3) . ?
F1 C16 1.335(3) . ?
F8 C20 1.330(4) . ?
F5 C21 1.332(3) . ?
N1 C16 1.311(4) . ?
N1 C15 1.311(4) . ?
N2 C20 1.316(4) . ?
N2 C21 1.313(4) . ?
C7 C8 1.397(4) . ?
C7 C12 1.389(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.395(4) . ?
C18 C22 1.387(4) . ?
C18 C19 1.382(4) . ?
C1 C2 1.391(4) . ?
C1 C6 1.384(4) . ?
C16 C17 1.384(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.392(4) . ?
C17 C13 1.382(4) . ?
C13 C14 1.380(4) . ?
C20 C19 1.384(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.397(4) . ?
C22 C21 1.387(4) . ?
C15 C14 1.387(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.394(4) . ?
C10 C9 1.388(4) . ?
C11 H11 0.9500 . ?
C9 H9 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.397(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(5) . ?
C5 H5 0.9500 . ?

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
C13 Te1 C18 88.97(10) . . ?
C1 Se1 Se2 102.50(9) . . ?
C7 Se2 Se1 100.95(8) . . ?
C15 N1 C16 116.8(2) . . ?
C21 N2 C20 116.8(3) . . ?
C8 C7 Se2 116.96(19) . . ?
C12 C7 Se2 121.8(2) . . ?
C12 C7 C8 121.1(2) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 119.0(3) . . ?
C9 C8 H8 120.5 . . ?
C22 C18 Te1 122.1(2) . . ?
C19 C18 Te1 121.8(2) . . ?
C19 C18 C22 116.1(2) . . ?
C2 C1 Se1 116.4(2) . . ?
C6 C1 Se1 122.5(2) . . ?
C6 C1 C2 121.0(3) . . ?
F1 C16 C17 119.3(3) . . ?
N1 C16 F1 116.8(2) . . ?
N1 C16 C17 123.9(2) . . ?
C7 C12 H12 120.4 . . ?
C7 C12 C11 119.1(3) . . ?
C11 C12 H12 120.4 . . ?
F2 C17 C16 119.5(2) . . ?
F2 C17 C13 120.9(2) . . ?
C13 C17 C16 119.6(3) . . ?
C17 C13 Te1 122.4(2) . . ?
C14 C13 Te1 121.20(19) . . ?
C14 C13 C17 116.3(2) . . ?
F8 C20 C19 119.0(3) . . ?
N2 C20 F8 117.2(3) . . ?
N2 C20 C19 123.8(3) . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.3(3) . . ?
C3 C2 H2 120.4 . . ?
F6 C22 C18 121.3(2) . . ?
F6 C22 C21 119.1(3) . . ?
C18 C22 C21 119.6(3) . . ?
F4 C15 C14 118.9(2) . . ?
N1 C15 F4 117.1(2) . . ?
N1 C15 C14 124.0(3) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 119.9(2) . . ?
C12 C11 C10 120.4(3) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
F3 C14 C13 121.8(2) . . ?
F3 C14 C15 118.8(2) . . ?
C13 C14 C15 119.4(2) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9 119.8 . . ?
F7 C19 C18 121.5(2) . . ?
F7 C19 C20 118.7(2) . . ?
C18 C19 C20 119.8(3) . . ?
C1 C6 H6 120.7 . . ?
C1 C6 C5 118.6(3) . . ?
C5 C6 H6 120.7 . . ?
F5 C21 C22 119.1(3) . . ?
N2 C21 F5 117.0(3) . . ?
N2 C21 C22 123.9(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 119.9(3) . . ?
C5 C4 H4 120.0 . . ?
C6 C5 H5 119.5 . . ?
C4 C5 C6 120.9(3) . . ?
C4 C5 H5 119.5 . . ?

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
Te1 C18 C22 F6 -1.0(3) . . . . ?
Te1 C18 C22 C21 178.3(2) . . . . ?
Te1 C18 C19 F7 1.2(3) . . . . ?
Te1 C18 C19 C20 -177.5(2) . . . . ?
Te1 C13 C14 F3 -3.4(4) . . . . ?
Te1 C13 C14 C15 176.1(2) . . . . ?
Se1 C1 C2 C3 177.6(2) . . . . ?
Se1 C1 C6 C5 -178.0(3) . . . . ?
Se2 C7 C8 C9 -175.2(2) . . . . ?
Se2 C7 C12 C11 176.2(2) . . . . ?
F2 C17 C13 Te1 4.3(4) . . . . ?
F2 C17 C13 C14 -178.9(2) . . . . ?
F6 C22 C21 F5 -0.9(4) . . . . ?
F6 C22 C21 N2 178.8(3) . . . . ?
F4 C15 C14 F3 -0.7(4) . . . . ?
F4 C15 C14 C13 179.7(2) . . . . ?
F1 C16 C17 F2 0.0(4) . . . . ?
F1 C16 C17 C13 179.5(2) . . . . ?
F8 C20 C19 F7 -0.6(4) . . . . ?
F8 C20 C19 C18 178.1(2) . . . . ?
N1 C16 C17 F2 178.8(3) . . . . ?
N1 C16 C17 C13 -1.6(4) . . . . ?
N1 C15 C14 F3 179.4(3) . . . . ?
N1 C15 C14 C13 -0.1(4) . . . . ?
N2 C20 C19 F7 179.9(3) . . . . ?
N2 C20 C19 C18 -1.3(4) . . . . ?
C7 C8 C9 C10 -1.4(4) . . . . ?
C7 C12 C11 C10 -0.7(4) . . . . ?
C8 C7 C12 C11 -0.6(4) . . . . ?
C18 C22 C21 F5 179.8(2) . . . . ?
C18 C22 C21 N2 -0.5(4) . . . . ?
C1 C2 C3 C4 0.5(5) . . . . ?
C1 C6 C5 C4 0.5(5) . . . . ?
C16 N1 C15 F4 -179.6(2) . . . . ?
C16 N1 C15 C14 0.2(4) . . . . ?
C16 C17 C13 Te1 -175.3(2) . . . . ?
C16 C17 C13 C14 1.6(4) . . . . ?
C12 C7 C8 C9 1.7(4) . . . . ?
C17 C13 C14 F3 179.7(2) . . . . ?
C17 C13 C14 C15 -0.8(4) . . . . ?
C20 N2 C21 F5 -179.9(2) . . . . ?
C20 N2 C21 C22 0.3(4) . . . . ?
C2 C1 C6 C5 0.2(5) . . . . ?
C2 C3 C4 C5 0.2(5) . . . . ?
C22 C18 C19 F7 179.8(2) . . . . ?
C22 C18 C19 C20 1.1(4) . . . . ?
C15 N1 C16 F1 179.6(2) . . . . ?
C15 N1 C16 C17 0.7(4) . . . . ?
C11 C10 C9 C8 0.1(5) . . . . ?
C9 C10 C11 C12 1.0(4) . . . . ?
C19 C18 C22 F6 -179.5(2) . . . . ?
C19 C18 C22 C21 -0.2(4) . . . . ?
C6 C1 C2 C3 -0.7(4) . . . . ?
C21 N2 C20 F8 -178.9(2) . . . . ?
C21 N2 C20 C19 0.6(4) . . . . ?
C3 C4 C5 C6 -0.7(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ph2se2_ftol2te
_database_code_depnum_ccdc_archive 'CCDC 2173375'
loop_
_audit_author_name
_audit_author_address
'Yury Torubaev'
;Kurnakov Institute of General and Inorganic Chemistry
Russia
;
_audit_update_record             
;
2022-05-17 deposited with the CCDC.	2022-09-04 downloaded from the CCDC.
;
_audit_creation_date             2022-05-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.12.01 svn.r5f60950 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
'diphenyl-diselenide  bis-(heptafluorotolyl)-telluride'
_chemical_formula_moiety         'C14 F14 Te, C12 H10 Se2'
_chemical_formula_sum            'C26 H10 F14 Se2 Te'
_chemical_formula_weight         873.86
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.8848(3)
_cell_length_b                   14.7941(8)
_cell_length_c                   15.6028(9)
_cell_angle_alpha                92.780(2)
_cell_angle_beta                 93.866(2)
_cell_angle_gamma                96.426(2)
_cell_volume                     1344.62(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3543
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      25.056
_cell_measurement_theta_min      2.776
_shelx_estimated_absorpt_T_max   0.695
_shelx_estimated_absorpt_T_min   0.385
_exptl_absorpt_coefficient_mu    3.928
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.4383
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1551 before and 0.0569 after correction.
The Ratio of minimum to maximum transmission is 0.5876.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.158
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0874
_diffrn_reflns_av_unetI/netI     0.1200
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20900
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.995
_diffrn_reflns_theta_min         1.961
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4279
_reflns_number_total             7113
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.931
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         7113
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_gt           0.0450
_refine_ls_restrained_S_all      0.976
_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)+(0.0238P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0851
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 F8-C19 \\sim F8A-C19
 with sigma of 0.02
 F10-C19 \\sim F10A-C19
 with sigma of 0.02
 F9-C19 \\sim F9A-C19
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C19, F8A, F9A, F10A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F10, C19, F8, F9
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Others
 Sof(F10A)=Sof(F9A)=Sof(F8A)=1-FVAR(1)
 Sof(F8)=Sof(F9)=Sof(F10)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C6(H6), C12(H12), C4(H4), C10(H10), C11(H11), C9(H9), C3(H3),
 C5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 -0.13632(5) 0.54493(2) 0.64022(2) 0.02272(9) Uani 1 1 d . . . . .
Se1 Se 0.90629(8) 0.70832(3) 0.48173(3) 0.02148(12) Uani 1 1 d . . . . .
Se2 Se 1.26458(8) 0.69027(3) 0.43532(3) 0.02143(12) Uani 1 1 d . . . . .
F6 F -0.5676(4) 0.41410(17) 0.70165(15) 0.0263(6) Uani 1 1 d . . . . .
F5 F 0.1850(4) 0.52158(17) 0.81336(16) 0.0286(7) Uani 1 1 d . . . . .
F4 F 0.1151(4) 0.43847(18) 0.95547(16) 0.0298(7) Uani 1 1 d . . . . .
F12 F 0.3026(4) 0.69941(18) 0.65423(16) 0.0299(7) Uani 1 1 d . . . . .
F7 F -0.6421(4) 0.33183(17) 0.84573(16) 0.0297(7) Uani 1 1 d . . . . .
F13 F -0.3915(4) 0.64697(17) 0.78922(17) 0.0309(7) Uani 1 1 d . . . . .
F14 F -0.2732(5) 0.79682(18) 0.88891(17) 0.0378(7) Uani 1 1 d . . . . .
F11 F 0.4176(5) 0.84955(19) 0.75165(17) 0.0376(7) Uani 1 1 d . . . . .
F1 F -0.4689(5) 0.3799(2) 1.03072(18) 0.0451(8) Uani 1 1 d . . . . .
F2 F -0.1410(5) 0.3362(2) 1.0422(2) 0.0618(10) Uani 1 1 d . . . . .
F3 F -0.4177(6) 0.2517(2) 0.97225(19) 0.0602(11) Uani 1 1 d . . . . .
C23 C -0.0492(8) 0.6680(3) 0.7179(3) 0.0201(10) Uani 1 1 d . . . . .
C17 C -0.1902(7) 0.4721(3) 0.7529(3) 0.0176(10) Uani 1 1 d . . . . .
C7 C 1.2639(8) 0.7628(3) 0.3353(3) 0.0188(10) Uani 1 1 d . . . . .
C1 C 0.9592(7) 0.8265(3) 0.5437(3) 0.0197(10) Uani 1 1 d . . . . .
C22 C 0.1540(8) 0.7226(3) 0.7116(3) 0.0214(11) Uani 1 1 d . . . . .
C15 C -0.0589(8) 0.4317(3) 0.8942(3) 0.0222(11) Uani 1 1 d . . . . .
C16 C -0.0217(7) 0.4750(3) 0.8195(3) 0.0210(10) Uani 1 1 d . . . . .
F8 F 0.007(4) 0.9189(16) 0.9485(14) 0.046(4) Uani 0.162(9) 1 d D U P A 1
C18 C -0.3954(8) 0.4218(3) 0.7638(3) 0.0184(10) Uani 1 1 d . . . . .
C2 C 0.7837(8) 0.8496(3) 0.5922(3) 0.0249(11) Uani 1 1 d . . . . .
H2 H 0.6488 0.8084 0.5948 0.030 Uiso 1 1 calc R U . . .
C8 C 1.4649(8) 0.8168(3) 0.3217(3) 0.0272(11) Uani 1 1 d . . . . .
H8 H 1.5947 0.8193 0.3618 0.033 Uiso 1 1 calc R U . . .
C6 C 1.1567(8) 0.8845(3) 0.5405(3) 0.0245(11) Uani 1 1 d . . . . .
H6 H 1.2768 0.8676 0.5076 0.029 Uiso 1 1 calc R U . . .
C26 C -0.4338(7) 0.3788(3) 0.8380(3) 0.0203(10) Uani 1 1 d . . . . .
C14 C -0.2683(8) 0.3816(3) 0.9057(3) 0.0192(10) Uani 1 1 d . . . . .
C12 C 1.0749(8) 0.7588(3) 0.2766(3) 0.0212(10) Uani 1 1 d . . . . .
H12 H 0.9381 0.7211 0.2858 0.025 Uiso 1 1 calc R U . . .
C24 C -0.1901(8) 0.6968(3) 0.7789(3) 0.0207(10) Uani 1 1 d . . . . .
C25 C -0.1285(8) 0.7736(3) 0.8313(3) 0.0251(11) Uani 1 1 d . . . . .
C4 C 1.0061(8) 0.9932(3) 0.6344(3) 0.0294(12) Uani 1 1 d . . . . .
H4 H 1.0229 1.0504 0.6658 0.035 Uiso 1 1 calc R U . . .
C21 C 0.2170(8) 0.8004(3) 0.7637(3) 0.0268(12) Uani 1 1 d . . . . .
F9 F 0.127(4) 0.9897(12) 0.8470(15) 0.036(4) Uani 0.162(9) 1 d D U P A 1
C10 C 1.2866(8) 0.8637(3) 0.1909(3) 0.0257(11) Uani 1 1 d . . . . .
H10 H 1.2943 0.8984 0.1413 0.031 Uiso 1 1 calc R U . . .
C11 C 1.0858(8) 0.8097(3) 0.2048(3) 0.0255(11) Uani 1 1 d . . . . .
H11 H 0.9558 0.8077 0.1649 0.031 Uiso 1 1 calc R U . . .
F10 F 0.344(3) 0.9120(16) 0.9252(15) 0.050(4) Uani 0.162(9) 1 d D U P A 1
C9 C 1.4749(8) 0.8672(3) 0.2488(3) 0.0284(12) Uani 1 1 d . . . . .
H9 H 1.6123 0.9041 0.2390 0.034 Uiso 1 1 calc R U . . .
C3 C 0.8077(8) 0.9336(3) 0.6366(3) 0.0288(12) Uani 1 1 d . . . . .
H3 H 0.6869 0.9507 0.6691 0.035 Uiso 1 1 calc R U . . .
C5 C 1.1785(8) 0.9683(3) 0.5862(3) 0.0295(12) Uani 1 1 d . . . . .
H5 H 1.3145 1.0090 0.5841 0.035 Uiso 1 1 calc R U . . .
C20 C 0.0754(8) 0.8283(3) 0.8248(3) 0.0257(11) Uani 1 1 d . . . . .
C13 C -0.3219(9) 0.3363(4) 0.9871(3) 0.0326(13) Uani 1 1 d . . . . .
C19 C 0.1368(11) 0.9127(4) 0.8832(4) 0.0404(13) Uani 1 1 d D U . . .
F10A F 0.3500(8) 0.9523(4) 0.8765(4) 0.077(2) Uani 0.838(9) 1 d D U P A 2
F9A F -0.0004(13) 0.9750(3) 0.8650(4) 0.080(2) Uani 0.838(9) 1 d D U P A 2
F8A F 0.1232(11) 0.8961(3) 0.9645(2) 0.0593(17) Uani 0.838(9) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C23 2.130(4) . ?
Te1 C17 2.130(4) . ?
Se1 Se2 2.3139(7) . ?
Se1 C1 1.940(4) . ?
Se2 C7 1.936(4) . ?
F6 C18 1.345(5) . ?
F5 C16 1.341(5) . ?
F4 C15 1.344(5) . ?
F12 C22 1.352(5) . ?
F7 C26 1.355(5) . ?
F13 C24 1.348(5) . ?
F14 C25 1.338(5) . ?
F11 C21 1.345(5) . ?
F1 C13 1.337(5) . ?
F2 C13 1.323(6) . ?
F3 C13 1.317(6) . ?
C23 C22 1.378(6) . ?
C23 C24 1.386(6) . ?
C17 C16 1.382(6) . ?
C17 C18 1.370(6) . ?
C7 C8 1.386(6) . ?
C7 C12 1.387(6) . ?
C1 C2 1.384(6) . ?
C1 C6 1.370(6) . ?
C22 C21 1.375(6) . ?
C15 C16 1.376(6) . ?
C15 C14 1.392(6) . ?
F8 C19 1.320(15) . ?
C18 C26 1.369(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.382(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.391(6) . ?
C6 H6 0.9500 . ?
C6 C5 1.388(6) . ?
C26 C14 1.383(6) . ?
C14 C13 1.501(6) . ?
C12 H12 0.9500 . ?
C12 C11 1.382(6) . ?
C24 C25 1.367(6) . ?
C25 C20 1.383(6) . ?
C4 H4 0.9500 . ?
C4 C3 1.385(6) . ?
C4 C5 1.375(6) . ?
C21 C20 1.387(6) . ?
F9 C19 1.301(16) . ?
C10 H10 0.9500 . ?
C10 C11 1.386(6) . ?
C10 C9 1.377(6) . ?
C11 H11 0.9500 . ?
F10 C19 1.346(16) . ?
C9 H9 0.9500 . ?
C3 H3 0.9500 . ?
C5 H5 0.9500 . ?
C20 C19 1.504(6) . ?
C19 F10A 1.337(7) . ?
C19 F9A 1.321(7) . ?
C19 F8A 1.310(6) . ?

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 C23 89.91(16) . . ?
C1 Se1 Se2 102.38(13) . . ?
C7 Se2 Se1 100.56(13) . . ?
C22 C23 Te1 121.7(3) . . ?
C22 C23 C24 116.0(4) . . ?
C24 C23 Te1 122.2(3) . . ?
C16 C17 Te1 121.6(3) . . ?
C18 C17 Te1 121.6(3) . . ?
C18 C17 C16 116.8(4) . . ?
C8 C7 Se2 117.4(3) . . ?
C8 C7 C12 120.3(4) . . ?
C12 C7 Se2 122.1(3) . . ?
C2 C1 Se1 115.8(3) . . ?
C6 C1 Se1 122.9(3) . . ?
C6 C1 C2 121.3(4) . . ?
F12 C22 C23 120.1(4) . . ?
F12 C22 C21 117.5(4) . . ?
C21 C22 C23 122.5(4) . . ?
F4 C15 C16 117.7(4) . . ?
F4 C15 C14 121.1(4) . . ?
C16 C15 C14 121.2(4) . . ?
F5 C16 C17 120.5(4) . . ?
F5 C16 C15 117.6(4) . . ?
C15 C16 C17 121.9(4) . . ?
F6 C18 C17 120.8(4) . . ?
F6 C18 C26 117.7(4) . . ?
C26 C18 C17 121.5(4) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 118.9(4) . . ?
C3 C2 H2 120.5 . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.3(4) . . ?
C9 C8 H8 120.3 . . ?
C1 C6 H6 120.5 . . ?
C1 C6 C5 119.0(4) . . ?
C5 C6 H6 120.5 . . ?
F7 C26 C18 118.8(4) . . ?
F7 C26 C14 118.7(4) . . ?
C18 C26 C14 122.5(4) . . ?
C15 C14 C13 123.5(4) . . ?
C26 C14 C15 116.0(4) . . ?
C26 C14 C13 120.4(4) . . ?
C7 C12 H12 120.1 . . ?
C11 C12 C7 119.9(4) . . ?
C11 C12 H12 120.1 . . ?
F13 C24 C23 119.7(4) . . ?
F13 C24 C25 118.3(4) . . ?
C25 C24 C23 122.0(4) . . ?
F14 C25 C24 118.5(4) . . ?
F14 C25 C20 119.6(4) . . ?
C24 C25 C20 121.8(4) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C5 C4 C3 119.1(5) . . ?
F11 C21 C22 117.8(4) . . ?
F11 C21 C20 121.1(4) . . ?
C22 C21 C20 121.1(4) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.1(4) . . ?
C12 C11 C10 120.0(4) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.3(4) . . ?
C10 C9 H9 119.8 . . ?
C2 C3 C4 120.7(5) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C6 C5 H5 119.5 . . ?
C4 C5 C6 121.0(5) . . ?
C4 C5 H5 119.5 . . ?
C25 C20 C21 116.6(4) . . ?
C25 C20 C19 120.4(5) . . ?
C21 C20 C19 123.0(5) . . ?
F1 C13 C14 111.5(4) . . ?
F2 C13 F1 104.4(4) . . ?
F2 C13 C14 113.5(4) . . ?
F3 C13 F1 106.3(4) . . ?
F3 C13 F2 108.3(4) . . ?
F3 C13 C14 112.2(4) . . ?
F8 C19 F10 100.7(15) . . ?
F8 C19 C20 114.5(11) . . ?
F9 C19 F8 103.8(15) . . ?
F9 C19 F10 109.9(15) . . ?
F9 C19 C20 115.7(12) . . ?
F10 C19 C20 111.0(10) . . ?
F10A C19 C20 113.4(5) . . ?
F9A C19 C20 110.9(5) . . ?
F9A C19 F10A 106.0(5) . . ?
F8A C19 C20 112.4(5) . . ?
F8A C19 F10A 106.0(5) . . ?
F8A C19 F9A 107.8(6) . . ?

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
Te1 C23 C22 F12 1.0(6) . . . . ?
Te1 C23 C22 C21 -177.3(3) . . . . ?
Te1 C23 C24 F13 -1.2(6) . . . . ?
Te1 C23 C24 C25 176.9(3) . . . . ?
Te1 C17 C16 F5 -2.4(6) . . . . ?
Te1 C17 C16 C15 176.8(3) . . . . ?
Te1 C17 C18 F6 2.5(6) . . . . ?
Te1 C17 C18 C26 -176.7(3) . . . . ?
Se1 C1 C2 C3 -178.7(3) . . . . ?
Se1 C1 C6 C5 179.2(3) . . . . ?
Se2 C7 C8 C9 177.4(3) . . . . ?
Se2 C7 C12 C11 -177.9(3) . . . . ?
F6 C18 C26 F7 -0.8(6) . . . . ?
F6 C18 C26 C14 179.4(4) . . . . ?
F4 C15 C16 F5 -0.7(6) . . . . ?
F4 C15 C16 C17 -179.9(4) . . . . ?
F4 C15 C14 C26 -179.4(4) . . . . ?
F4 C15 C14 C13 3.7(7) . . . . ?
F12 C22 C21 F11 2.4(6) . . . . ?
F12 C22 C21 C20 -179.3(4) . . . . ?
F7 C26 C14 C15 -179.3(4) . . . . ?
F7 C26 C14 C13 -2.3(6) . . . . ?
F13 C24 C25 F14 -1.5(6) . . . . ?
F13 C24 C25 C20 180.0(4) . . . . ?
F14 C25 C20 C21 -179.8(4) . . . . ?
F14 C25 C20 C19 1.1(7) . . . . ?
F11 C21 C20 C25 179.1(4) . . . . ?
F11 C21 C20 C19 -1.8(7) . . . . ?
C23 C22 C21 F11 -179.2(4) . . . . ?
C23 C22 C21 C20 -0.9(7) . . . . ?
C23 C24 C25 F14 -179.7(4) . . . . ?
C23 C24 C25 C20 1.8(7) . . . . ?
C17 C18 C26 F7 178.5(4) . . . . ?
C17 C18 C26 C14 -1.4(7) . . . . ?
C7 C8 C9 C10 0.2(7) . . . . ?
C7 C12 C11 C10 0.9(7) . . . . ?
C1 C2 C3 C4 -1.4(7) . . . . ?
C1 C6 C5 C4 0.4(7) . . . . ?
C22 C23 C24 F13 -179.8(4) . . . . ?
C22 C23 C24 C25 -1.6(7) . . . . ?
C22 C21 C20 C25 0.9(7) . . . . ?
C22 C21 C20 C19 179.9(5) . . . . ?
C15 C14 C13 F1 107.5(5) . . . . ?
C15 C14 C13 F2 -10.1(7) . . . . ?
C15 C14 C13 F3 -133.3(5) . . . . ?
C16 C17 C18 F6 -178.9(4) . . . . ?
C16 C17 C18 C26 1.9(6) . . . . ?
C16 C15 C14 C26 -0.4(7) . . . . ?
C16 C15 C14 C13 -177.3(4) . . . . ?
C18 C17 C16 F5 179.0(4) . . . . ?
C18 C17 C16 C15 -1.8(7) . . . . ?
C18 C26 C14 C15 0.6(7) . . . . ?
C18 C26 C14 C13 177.6(4) . . . . ?
C2 C1 C6 C5 -0.8(7) . . . . ?
C8 C7 C12 C11 -0.8(7) . . . . ?
C6 C1 C2 C3 1.3(7) . . . . ?
C26 C14 C13 F1 -69.3(6) . . . . ?
C26 C14 C13 F2 173.1(4) . . . . ?
C26 C14 C13 F3 49.9(6) . . . . ?
C14 C15 C16 F5 -179.7(4) . . . . ?
C14 C15 C16 C17 1.1(7) . . . . ?
C12 C7 C8 C9 0.3(7) . . . . ?
C24 C23 C22 F12 179.5(4) . . . . ?
C24 C23 C22 C21 1.2(7) . . . . ?
C24 C25 C20 C21 -1.4(7) . . . . ?
C24 C25 C20 C19 179.6(4) . . . . ?
C25 C20 C19 F8 12.3(16) . . . . ?
C25 C20 C19 F9 -108.4(14) . . . . ?
C25 C20 C19 F10 125.5(14) . . . . ?
C25 C20 C19 F10A 172.4(6) . . . . ?
C25 C20 C19 F9A -68.5(7) . . . . ?
C25 C20 C19 F8A 52.2(8) . . . . ?
C21 C20 C19 F8 -166.7(15) . . . . ?
C21 C20 C19 F9 72.6(15) . . . . ?
C21 C20 C19 F10 -53.5(15) . . . . ?
C21 C20 C19 F10A -6.6(8) . . . . ?
C21 C20 C19 F9A 112.5(7) . . . . ?
C21 C20 C19 F8A -126.7(6) . . . . ?
C11 C10 C9 C8 -0.2(7) . . . . ?
C9 C10 C11 C12 -0.4(7) . . . . ?
C3 C4 C5 C6 -0.5(7) . . . . ?
C5 C4 C3 C2 1.0(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ph2s2_ftol2te
_database_code_depnum_ccdc_archive 'CCDC 2173376'
loop_
_audit_author_name
_audit_author_address
'Yury Torubaev'
;Kurnakov Institute of General and Inorganic Chemistry
Russia
;
_audit_update_record             
;
2022-05-17 deposited with the CCDC.	2022-09-04 downloaded from the CCDC.
;
_audit_creation_date             2022-03-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
'diphenyl-disulphide  bis-(heptafluorotolyl)-telluride'
_chemical_formula_moiety         'C14 F14 Te, C12 H10 S2'
_chemical_formula_sum            'C26 H10 F14 S2 Te'
_chemical_formula_weight         780.06
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.1759 6.3531 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   27.4374(4)
_cell_length_b                   17.3113(2)
_cell_length_c                   5.48880(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2607.05(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23410
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.8710
_cell_measurement_theta_min      3.0030
_shelx_estimated_absorpt_T_max   0.893
_shelx_estimated_absorpt_T_min   0.497
_exptl_absorpt_coefficient_mu    11.623
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42126
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.987
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1278
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            37253
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.496
_diffrn_reflns_theta_min         3.018
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -44.00  13.00   0.50    0.69    --  -47.35  41.00-165.00  114
  2  ω     72.00 109.00   0.50    0.69    --   47.35 149.00  60.00   74
  3  ω    -78.00 -47.00   0.50    2.74    -- -106.00 123.00-102.00   62
  4  ω   -177.00-111.00   0.50    2.74    -- -106.00 -41.00  41.00  132
  5  ω    137.00 178.00   0.50    2.74    --  113.25  81.00  11.00   82
  6  ω     65.00 110.00   0.50    2.74    --  113.25-123.00 176.00   90
  7  ω    -23.00  25.00   0.50    0.69    --  -47.35  19.00 -90.00   96
  8  ω     76.00 115.00   0.50    0.69    --   47.35 125.00-180.00   78
  9  ω     42.00  70.00   0.50    2.74    --  113.25 -61.00  90.00   56
 10  ω     52.00  99.00   0.50    2.74    --  113.25 -77.00  30.00   94
 11  ω     43.00  70.00   0.50    2.74    --  113.25 -61.00-120.00   54
 12  ω     42.00  69.00   0.50    2.74    --  113.25 -61.00 -60.00   54
 13  ω     59.00  88.00   0.50    2.74    --  113.25 -94.00 -30.00   58
 14  ω     62.00  88.00   0.50    2.74    --  113.25 -77.00 150.00   52
 15  ω     42.00  71.00   0.50    2.74    --  113.25 -61.00  60.00   58
 16  ω    -23.00  58.00   0.50    0.69    --   47.35 -81.00-110.00  162
 17  ω     25.00 113.00   0.50    0.69    --   47.35  77.00 -60.00  176
 18  ω     25.00  51.00   0.50    0.69    --   47.35  77.00   0.00   52
 19  ω     70.00  96.00   0.50    0.69    --   47.35  77.00   0.00   52
 20  ω     43.00  85.00   0.50    0.69    --   47.35  57.00-120.00   84
 21  ω    -16.00  26.00   0.50    0.69    --   47.35 -19.00  60.00   84
 22  ω   -113.00 -88.00   0.50    2.74    -- -106.00 -65.00 -87.51   50
 23  ω   -112.00 -85.00   0.50    2.74    -- -106.00 -73.00 -85.37   54
 24  ω   -113.00 -86.00   0.50    2.74    -- -106.00 -69.00 -28.21   54
 25  ω   -105.00 -79.00   0.50    2.74    -- -106.00 -87.00   0.11   52
 26  ω   -177.00-139.00   0.50    2.74    -- -106.00 -72.00 -42.15   76
 27  ω   -114.00 -88.00   0.50    2.74    -- -106.00 -64.00 -67.89   52
 28  ω   -173.00-147.00   0.50    2.74    -- -106.00 -45.00   0.00   52
 29  ω   -176.00 -93.00   0.50    2.74    -- -106.00 -45.00 150.00  166
 30  ω   -108.00 -83.00   0.50    2.74    -- -106.00 -78.00  -6.76   50
 31  ω   -176.00-150.00   0.50    2.74    -- -106.00 -71.00 -62.63   52
 32  ω   -161.00-132.00   0.50    2.74    -- -106.00 -75.00 -15.97   58
 33  ω   -111.00 -86.00   0.50    2.74    -- -106.00 -70.00   3.59   50
 34  ω   -111.00 -86.00   0.50    2.74    -- -106.00 -71.00 -62.63   50
 35  ω   -110.00 -84.00   0.50    2.74    -- -106.00 -75.00 -15.97   52
 36  ω   -159.00-122.00   0.50    2.74    -- -106.00 -94.00 150.00   74
 37  ω   -165.00-139.00   0.50    2.74    -- -106.00 -73.00 -85.37   52
 38  ω   -177.00 -93.00   0.50    2.74    -- -106.00 -42.00 -45.45  168
 39  ω   -173.00-147.00   0.50    2.74    -- -106.00 -77.00 -60.00   52
 40  ω   -118.00 -92.00   0.50    2.74    -- -106.00 -53.00 -25.13   52
 41  ω   -117.00 -90.00   0.50    2.74    -- -106.00 -61.00 -60.00   54
 42  ω   -110.00 -85.00   0.50    2.74    -- -106.00 -72.00 -42.15   50
 43  ω   -108.00 -83.00   0.50    2.74    -- -106.00 -77.00 -30.00   50
 44  ω   -114.00 -80.00   0.50    2.74    -- -106.00 -84.00 -81.33   68
 45  ω   -173.00-147.00   0.50    2.74    -- -106.00 -70.00   3.59   52
 46  ω   -134.00 -99.00   0.50    2.74    -- -106.00 -45.00   0.00   70
 47  ω   -177.00 -86.00   0.50    2.74    -- -106.00 -70.00 -75.88  182
 48  ω   -108.00 -83.00   0.50    2.74    -- -106.00 -77.00 -60.00   50
 49  ω   -112.00 -86.00   0.50    2.74    -- -106.00 125.00 -30.00   52
 50  ω    -59.00 -34.00   0.50    2.74    -- -106.00 125.00 -30.00   50
 51  ω   -118.00 -92.00   0.50    2.74    -- -106.00 -57.00 -70.32   52
 52  ω   -151.00 -89.00   0.50    2.74    -- -106.00 -61.00 -90.00  124
 53  ω   -173.00-121.00   0.50    2.74    -- -106.00 -88.00  28.94  104
 54  ω   -104.00 -79.00   0.50    2.74    -- -106.00 -88.00  28.94   50
 55  ω   -176.00 -93.00   0.50    2.74    -- -106.00 -45.00 -30.00  166
 56  ω   -165.00 -94.00   0.50    2.74    -- -106.00 -78.00 -96.08  142
 57  ω   -104.00 -79.00   0.50    2.74    -- -106.00 -89.00  -8.74   50
 58  ω   -112.00 -86.00   0.50    2.74    -- -106.00 -69.00 -74.58   52
 59  ω   -112.00 -87.00   0.50    2.74    -- -106.00 -68.00 -30.87   50
 60  ω   -118.00 -93.00   0.50    2.74    -- -106.00 -49.00 -71.36   50
 61  ω   -167.00-141.00   0.50    2.74    -- -106.00 -78.00  -6.76   52
 62  ω   -114.00 -89.00   0.50    2.74    -- -106.00 -61.00 -36.85   50
 63  ω     52.00 108.00   0.50    2.74    --  113.25-125.00 -90.00  112
 64  ω     92.00 132.00   0.50    2.74    --  113.25  77.00 150.00   80
 65  ω     42.00  67.00   0.50    2.74    --  113.25 -61.00 -90.00   50
 66  ω     44.00  97.00   0.50    2.74    --  113.25-125.00-120.00  106
 67  ω     81.00 106.00   0.50    2.74    --  113.25 -77.00  60.00   50
 68  ω     42.00  67.00   0.50    2.74    --  113.25 -61.00 -30.00   50
 69  ω     45.00  70.00   0.50    2.74    --  113.25 -61.00 150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.782
_reflns_Friedel_fraction_full    0.974
_reflns_Friedel_fraction_max     0.976
_reflns_number_gt                4905
_reflns_number_total             5129
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.885
_refine_diff_density_min         -1.234
_refine_diff_density_rms         0.134
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.009(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         5129
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0710
_refine_ls_restrained_S_all      1.075
_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)+(0.1063P)²+15.2481P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1635
_refine_ls_wR_factor_ref         0.1650
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 F5-C19 \\sim F8-C19 \\sim F7-C19 \\sim F10-C19 \\sim F6-C19 \\sim F9-C19
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F7) = Uanis(F6) = Uanis(F5)
Uanis(F8) = Uanis(F10) = Uanis(F9)
4. Others
 Fixed Sof: F7(0.5) F5(0.5) F6(0.5) F8(0.5) F10(0.5) F9(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C12(H12), C2(H2), C11(H11), C10(H10), C6(H6), C4(H4), C5(H5),
 C3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.66667(2) 0.69226(3) -0.05199(19) 0.0190(2) Uani 1 1 d . . . . .
S1 S 0.62339(9) 0.88198(14) 1.0007(4) 0.0176(5) Uani 1 1 d . . . . .
S2 S 0.65111(10) 0.91090(14) 1.3308(5) 0.0193(5) Uani 1 1 d . . . . .
F13 F 0.7504(2) 0.4553(3) -0.5289(13) 0.0212(12) Uani 1 1 d . . . . .
F17 F 0.7439(3) 0.3146(4) -0.3968(15) 0.0281(16) Uani 1 1 d . . . . .
F12 F 0.6673(2) 0.3892(4) 0.2001(14) 0.0235(15) Uani 1 1 d . . . . .
F11 F 0.6432(2) 0.5364(4) 0.2611(13) 0.0235(14) Uani 1 1 d . . . . .
F1 F 0.5842(3) 0.5945(4) -0.3409(13) 0.0277(15) Uani 1 1 d . . . . .
F14 F 0.7269(2) 0.6009(4) -0.4610(12) 0.0218(13) Uani 1 1 d . . . . .
F16 F 0.7482(3) 0.3065(3) -0.0041(14) 0.0283(18) Uani 1 1 d . . . . .
F4 F 0.5935(2) 0.7417(4) 0.3821(12) 0.0236(14) Uani 1 1 d . . . . .
F3 F 0.5001(3) 0.7200(4) 0.4609(17) 0.0372(16) Uani 1 1 d . . . . .
F15 F 0.6796(3) 0.2899(4) -0.1848(16) 0.0288(15) Uani 1 1 d . . . . .
F2 F 0.4907(3) 0.5676(5) -0.2557(18) 0.044(2) Uani 1 1 d . . . . .
C22 C 0.6819(4) 0.4408(6) 0.033(2) 0.018(2) Uani 1 1 d . . . . .
C8 C 0.6824(4) 1.0462(6) 1.515(2) 0.020(2) Uani 1 1 d . . . . .
H8 H 0.695080 1.013938 1.639473 0.024 Uiso 1 1 calc R . . . .
C23 C 0.7093(4) 0.4164(6) -0.166(2) 0.0151(19) Uani 1 1 d . . . . .
C13 C 0.5921(4) 0.6691(6) 0.0177(19) 0.016(2) Uani 1 1 d . . . . .
C20 C 0.6838(4) 0.5733(5) -0.1011(19) 0.016(2) Uani 1 1 d . . . . .
C16 C 0.4916(4) 0.6427(7) 0.105(2) 0.025(2) Uani 1 1 d . . . . .
C15 C 0.5153(4) 0.6115(7) -0.098(2) 0.025(3) Uani 1 1 d . . . . .
C18 C 0.5686(4) 0.6994(6) 0.219(2) 0.018(2) Uani 1 1 d . . . . .
C9 C 0.6886(4) 1.1267(7) 1.526(2) 0.021(2) Uani 1 1 d . . . . .
H9 H 0.705132 1.149477 1.659676 0.025 Uiso 1 1 calc R . . . .
C12 C 0.6383(4) 1.0601(6) 1.138(2) 0.018(2) Uani 1 1 d . . . . .
H12 H 0.620419 1.037592 1.008048 0.022 Uiso 1 1 calc R . . . .
C0AA C 0.6576(4) 1.0146(6) 1.320(2) 0.018(2) Uani 1 1 d . . . . .
C24 C 0.7240(4) 0.4729(6) -0.332(2) 0.018(2) Uani 1 1 d . . . . .
C21 C 0.6693(4) 0.5173(6) 0.064(2) 0.016(2) Uani 1 1 d . . . . .
C1 C 0.5589(4) 0.8858(6) 1.041(2) 0.016(2) Uani 1 1 d . . . . .
C14 C 0.5640(4) 0.6250(6) -0.137(2) 0.019(2) Uani 1 1 d . . . . .
C25 C 0.7115(4) 0.5497(6) -0.297(2) 0.016(2) Uani 1 1 d . . . . .
C2 C 0.5309(4) 0.8499(6) 0.861(2) 0.021(2) Uani 1 1 d . . . . .
H2 H 0.546465 0.825085 0.727896 0.026 Uiso 1 1 calc R . . . .
C11 C 0.6455(4) 1.1402(7) 1.148(2) 0.023(2) Uani 1 1 d . . . . .
H11 H 0.633177 1.172431 1.022655 0.028 Uiso 1 1 calc R . . . .
C10 C 0.6707(4) 1.1723(8) 1.342(3) 0.023(2) Uani 1 1 d . . . . .
H10 H 0.675665 1.226547 1.347906 0.028 Uiso 1 1 calc R . . . .
C6 C 0.5362(4) 0.9226(6) 1.237(2) 0.020(2) Uani 1 1 d . . . . .
H6 H 0.554930 0.947420 1.359341 0.024 Uiso 1 1 calc R . . . .
C26 C 0.7207(4) 0.3323(6) -0.189(2) 0.019(2) Uani 1 1 d . . . . .
F7 F 0.4127(6) 0.6706(12) -0.030(4) 0.053(3) Uani 0.5 1 d D . P A 1
C4 C 0.4577(4) 0.8861(7) 1.072(2) 0.025(2) Uani 1 1 d . . . . .
H4 H 0.423156 0.885782 1.085188 0.031 Uiso 1 1 calc R . . . .
C17 C 0.5206(5) 0.6875(7) 0.259(2) 0.022(2) Uani 1 1 d . . . . .
C5 C 0.4856(4) 0.9223(7) 1.248(2) 0.022(2) Uani 1 1 d . . . . .
H5 H 0.469856 0.947495 1.380133 0.027 Uiso 1 1 calc R . . . .
C3 C 0.4805(4) 0.8503(7) 0.877(2) 0.023(2) Uani 1 1 d . . . . .
H3 H 0.461541 0.826037 0.754558 0.028 Uiso 1 1 calc R . . . .
C19 C 0.4378(5) 0.6320(6) 0.143(2) 0.036(3) Uani 1 1 d D . . . .
F5 F 0.4216(6) 0.6646(12) 0.355(3) 0.053(3) Uani 0.5 1 d D . P A 1
F6 F 0.4252(6) 0.5591(10) 0.159(5) 0.053(3) Uani 0.5 1 d D . P A 1
F8 F 0.4119(8) 0.6923(12) 0.078(6) 0.069(4) Uani 0.5 1 d D . P A 2
F10 F 0.4184(7) 0.5768(13) -0.009(5) 0.069(4) Uani 0.5 1 d D . P A 2
F9 F 0.4292(7) 0.5923(15) 0.346(4) 0.069(4) Uani 0.5 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C13 2.119(10) . ?
Te1 C20 2.130(9) . ?
S1 S2 2.027(4) . ?
S1 C1 1.784(11) . ?
S2 C0AA 1.805(11) . ?
F13 C24 1.335(13) . ?
F17 C26 1.340(14) . ?
F12 C22 1.342(13) . ?
F11 C21 1.341(13) . ?
F1 C14 1.356(13) . ?
F14 C25 1.334(13) . ?
F16 C26 1.342(14) . ?
F4 C18 1.343(13) . ?
F3 C17 1.363(14) . ?
F15 C26 1.346(12) . ?
F2 C15 1.338(14) . ?
C22 C23 1.389(16) . ?
C22 C21 1.380(15) . ?
C8 H8 0.9500 . ?
C8 C9 1.407(16) . ?
C8 C0AA 1.377(17) . ?
C23 C24 1.397(15) . ?
C23 C26 1.496(14) . ?
C13 C18 1.382(15) . ?
C13 C14 1.380(15) . ?
C20 C21 1.384(15) . ?
C20 C25 1.375(15) . ?
C16 C15 1.398(18) . ?
C16 C17 1.397(18) . ?
C16 C19 1.502(17) . ?
C15 C14 1.371(16) . ?
C18 C17 1.351(17) . ?
C9 H9 0.9500 . ?
C9 C10 1.370(18) . ?
C12 H12 0.9500 . ?
C12 C0AA 1.379(16) . ?
C12 C11 1.402(16) . ?
C24 C25 1.387(15) . ?
C1 C2 1.395(15) . ?
C1 C6 1.396(16) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(17) . ?
C11 H11 0.9500 . ?
C11 C10 1.384(18) . ?
C10 H10 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.389(17) . ?
F7 C19 1.351(18) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(17) . ?
C4 C3 1.386(17) . ?
C5 H5 0.9500 . ?
C3 H3 0.9500 . ?
C19 F5 1.367(17) . ?
C19 F6 1.311(18) . ?
C19 F8 1.313(19) . ?
C19 F10 1.379(19) . ?
C19 F9 1.329(18) . ?

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
C13 Te1 C20 93.1(4) . . ?
C1 S1 S2 104.6(4) . . ?
C0AA S2 S1 104.7(4) . . ?
F12 C22 C23 119.8(9) . . ?
F12 C22 C21 118.6(10) . . ?
C21 C22 C23 121.6(10) . . ?
C9 C8 H8 120.5 . . ?
C0AA C8 H8 120.5 . . ?
C0AA C8 C9 119.1(10) . . ?
C22 C23 C24 117.2(9) . . ?
C22 C23 C26 118.5(10) . . ?
C24 C23 C26 124.4(10) . . ?
C18 C13 Te1 121.5(8) . . ?
C14 C13 Te1 122.3(8) . . ?
C14 C13 C18 116.2(10) . . ?
C21 C20 Te1 122.0(8) . . ?
C25 C20 Te1 120.5(7) . . ?
C25 C20 C21 117.5(9) . . ?
C15 C16 C19 121.4(11) . . ?
C17 C16 C15 115.5(10) . . ?
C17 C16 C19 122.9(12) . . ?
F2 C15 C16 120.0(10) . . ?
F2 C15 C14 119.1(11) . . ?
C14 C15 C16 120.9(10) . . ?
F4 C18 C13 120.1(10) . . ?
F4 C18 C17 118.1(10) . . ?
C17 C18 C13 121.8(11) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.7(10) . . ?
C10 C9 H9 120.1 . . ?
C0AA C12 H12 120.6 . . ?
C0AA C12 C11 118.8(11) . . ?
C11 C12 H12 120.6 . . ?
C8 C0AA S2 114.7(9) . . ?
C8 C0AA C12 121.6(10) . . ?
C12 C0AA S2 123.6(9) . . ?
F13 C24 C23 121.7(9) . . ?
F13 C24 C25 117.8(10) . . ?
C25 C24 C23 120.5(10) . . ?
F11 C21 C22 118.1(10) . . ?
F11 C21 C20 120.7(9) . . ?
C22 C21 C20 121.3(10) . . ?
C2 C1 S1 116.2(8) . . ?
C2 C1 C6 120.1(11) . . ?
C6 C1 S1 123.7(8) . . ?
F1 C14 C13 119.7(10) . . ?
F1 C14 C15 117.5(10) . . ?
C15 C14 C13 122.8(10) . . ?
F14 C25 C20 120.4(9) . . ?
F14 C25 C24 117.5(10) . . ?
C20 C25 C24 122.0(10) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.1(11) . . ?
C3 C2 H2 120.0 . . ?
C12 C11 H11 120.1 . . ?
C10 C11 C12 119.9(12) . . ?
C10 C11 H11 120.1 . . ?
C9 C10 C11 120.9(12) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C1 C6 H6 120.7 . . ?
C5 C6 C1 118.6(10) . . ?
C5 C6 H6 120.7 . . ?
F17 C26 F16 107.5(9) . . ?
F17 C26 F15 106.8(9) . . ?
F17 C26 C23 113.3(9) . . ?
F16 C26 F15 106.0(9) . . ?
F16 C26 C23 112.2(9) . . ?
F15 C26 C23 110.7(9) . . ?
C5 C4 H4 120.3 . . ?
C5 C4 C3 119.4(11) . . ?
C3 C4 H4 120.3 . . ?
F3 C17 C16 119.1(11) . . ?
C18 C17 F3 118.2(11) . . ?
C18 C17 C16 122.8(11) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 C6 121.6(11) . . ?
C4 C5 H5 119.2 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(10) . . ?
C4 C3 H3 119.9 . . ?
F7 C19 C16 110.0(12) . . ?
F7 C19 F5 103.3(15) . . ?
F5 C19 C16 112.8(12) . . ?
F6 C19 C16 112.7(12) . . ?
F6 C19 F7 112.9(15) . . ?
F6 C19 F5 104.8(16) . . ?
F8 C19 C16 113.3(14) . . ?
F8 C19 F10 100.2(18) . . ?
F8 C19 F9 123(2) . . ?
F10 C19 C16 112.3(13) . . ?
F9 C19 C16 110.8(12) . . ?
F9 C19 F10 94.7(17) . . ?

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
Te1 C13 C18 F4 -3.1(14) . . . . ?
Te1 C13 C18 C17 177.2(9) . . . . ?
Te1 C13 C14 F1 0.5(14) . . . . ?
Te1 C13 C14 C15 -178.1(9) . . . . ?
Te1 C20 C21 F11 0.6(14) . . . . ?
Te1 C20 C21 C22 -178.1(8) . . . . ?
Te1 C20 C25 F14 -1.6(13) . . . . ?
Te1 C20 C25 C24 178.9(8) . . . . ?
S1 S2 C0AA C8 -171.3(7) . . . . ?
S1 S2 C0AA C12 10.6(10) . . . . ?
S1 C1 C2 C3 -179.7(9) . . . . ?
S1 C1 C6 C5 179.6(8) . . . . ?
S2 S1 C1 C2 -164.3(7) . . . . ?
S2 S1 C1 C6 16.3(10) . . . . ?
F13 C24 C25 F14 -0.6(14) . . . . ?
F13 C24 C25 C20 179.0(9) . . . . ?
F12 C22 C23 C24 -178.9(9) . . . . ?
F12 C22 C23 C26 1.5(15) . . . . ?
F12 C22 C21 F11 0.3(15) . . . . ?
F12 C22 C21 C20 179.0(10) . . . . ?
F4 C18 C17 F3 0.9(16) . . . . ?
F4 C18 C17 C16 -178.1(10) . . . . ?
F2 C15 C14 F1 1.8(17) . . . . ?
F2 C15 C14 C13 -179.6(11) . . . . ?
C22 C23 C24 F13 -179.8(9) . . . . ?
C22 C23 C24 C25 0.0(15) . . . . ?
C22 C23 C26 F17 175.0(9) . . . . ?
C22 C23 C26 F16 -63.1(13) . . . . ?
C22 C23 C26 F15 55.1(14) . . . . ?
C8 C9 C10 C11 1.5(17) . . . . ?
C23 C22 C21 F11 -179.4(10) . . . . ?
C23 C22 C21 C20 -0.6(17) . . . . ?
C23 C24 C25 F14 179.6(9) . . . . ?
C23 C24 C25 C20 -0.8(16) . . . . ?
C13 C18 C17 F3 -179.4(10) . . . . ?
C13 C18 C17 C16 1.6(18) . . . . ?
C16 C15 C14 F1 -178.4(10) . . . . ?
C16 C15 C14 C13 0.3(18) . . . . ?
C15 C16 C17 F3 180.0(10) . . . . ?
C15 C16 C17 C18 -1.0(18) . . . . ?
C15 C16 C19 F7 -67.3(17) . . . . ?
C15 C16 C19 F5 178.0(14) . . . . ?
C15 C16 C19 F6 59.7(19) . . . . ?
C15 C16 C19 F8 -100(2) . . . . ?
C15 C16 C19 F10 13(2) . . . . ?
C15 C16 C19 F9 117.2(18) . . . . ?
C18 C13 C14 F1 178.9(10) . . . . ?
C18 C13 C14 C15 0.2(17) . . . . ?
C9 C8 C0AA S2 -178.9(8) . . . . ?
C9 C8 C0AA C12 -0.7(16) . . . . ?
C12 C11 C10 C9 -0.3(17) . . . . ?
C0AA C8 C9 C10 -1.1(17) . . . . ?
C0AA C12 C11 C10 -1.4(17) . . . . ?
C24 C23 C26 F17 -4.6(15) . . . . ?
C24 C23 C26 F16 117.3(11) . . . . ?
C24 C23 C26 F15 -124.5(11) . . . . ?
C21 C22 C23 C24 0.7(16) . . . . ?
C21 C22 C23 C26 -178.9(10) . . . . ?
C21 C20 C25 F14 -179.6(9) . . . . ?
C21 C20 C25 C24 0.9(16) . . . . ?
C1 C2 C3 C4 -0.3(17) . . . . ?
C1 C6 C5 C4 0.4(17) . . . . ?
C14 C13 C18 F4 178.6(9) . . . . ?
C14 C13 C18 C17 -1.1(16) . . . . ?
C25 C20 C21 F11 178.5(9) . . . . ?
C25 C20 C21 C22 -0.1(16) . . . . ?
C2 C1 C6 C5 0.3(16) . . . . ?
C11 C12 C0AA S2 180.0(9) . . . . ?
C11 C12 C0AA C8 1.9(16) . . . . ?
C6 C1 C2 C3 -0.3(16) . . . . ?
C26 C23 C24 F13 -0.2(16) . . . . ?
C26 C23 C24 C25 179.6(10) . . . . ?
C17 C16 C15 F2 179.9(11) . . . . ?
C17 C16 C15 C14 0.1(17) . . . . ?
C17 C16 C19 F7 108.9(16) . . . . ?
C17 C16 C19 F5 -5.7(19) . . . . ?
C17 C16 C19 F6 -124.1(17) . . . . ?
C17 C16 C19 F8 76(2) . . . . ?
C17 C16 C19 F10 -171.1(16) . . . . ?
C17 C16 C19 F9 -66.6(19) . . . . ?
C5 C4 C3 C2 1.0(18) . . . . ?
C3 C4 C5 C6 -1.1(18) . . . . ?
C19 C16 C15 F2 -3.6(18) . . . . ?
C19 C16 C15 C14 176.5(11) . . . . ?
C19 C16 C17 F3 3.6(17) . . . . ?
C19 C16 C17 C18 -177.4(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2173378'
loop_
_audit_author_name
_audit_author_address
'Yury Torubaev'
;Kurnakov Institute of General and Inorganic Chemistry
Russia
;
_audit_update_record             
;
2022-05-17 deposited with the CCDC.	2022-09-04 downloaded from the CCDC.
;
_audit_creation_date             2022-05-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
'diphenyl-ditelluride  bis-(octafluorotolyl)-telluride'
_chemical_formula_moiety         'C14 F14 Te, C12 H10 Te2'
_chemical_formula_sum            'C26 H10 F14 Te3'
_chemical_formula_weight         971.14
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   20.3887(10)
_cell_length_b                   6.3639(3)
_cell_length_c                   21.1622(9)
_cell_angle_alpha                90
_cell_angle_beta                 93.483(2)
_cell_angle_gamma                90
_cell_volume                     2740.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9715
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      36.37
_cell_measurement_theta_min      2.69
_shelx_estimated_absorpt_T_max   0.471
_shelx_estimated_absorpt_T_min   0.296
_exptl_absorpt_coefficient_mu    3.285
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.5062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1457 before and 0.0685 after correction.
The Ratio of minimum to maximum transmission is 0.6776.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.354
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.27
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            49700
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.997
_diffrn_reflns_theta_min         2.694
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7343
_reflns_number_total             7968
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       0.00049(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         7968
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0213
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0098P)²+2.4587P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0455
_refine_ls_wR_factor_ref         0.0471
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C11(H11), C10(H10), C9(H9), C8(H8), C2(H2), C3(H3), C4(H4), C5(H5),
 C6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Te3 Te 0.18749(2) 0.31499(2) 0.35467(2) 0.01340(4) Uani 1 1 d . . . . .
F1 F 0.16352(7) 0.7181(2) 0.44678(6) 0.0217(3) Uani 1 1 d . . . . .
F2 F 0.19327(7) 0.7877(2) 0.56859(7) 0.0267(3) Uani 1 1 d . . . . .
F3 F 0.29502(7) 0.1203(2) 0.58633(6) 0.0250(3) Uani 1 1 d . . . . .
F4 F 0.26346(7) 0.0490(2) 0.46610(6) 0.0209(3) Uani 1 1 d . . . . .
F5 F 0.29041(12) 0.3567(4) 0.68238(8) 0.0684(8) Uani 1 1 d . . . . .
F6 F 0.29222(11) 0.6815(4) 0.65937(8) 0.0604(7) Uani 1 1 d . . . . .
F7 F 0.20268(8) 0.5352(3) 0.68004(7) 0.0350(4) Uani 1 1 d . . . . .
F8 F 0.06045(7) 0.4262(2) 0.43647(6) 0.0184(3) Uani 1 1 d . . . . .
F9 F -0.04886(7) 0.2225(2) 0.45698(7) 0.0245(3) Uani 1 1 d . . . . .
F10 F 0.01816(8) -0.3336(2) 0.32686(6) 0.0244(3) Uani 1 1 d . . . . .
F11 F 0.12992(7) -0.1390(2) 0.31194(6) 0.0198(3) Uani 1 1 d . . . . .
F12 F -0.10350(8) -0.1430(3) 0.46112(7) 0.0367(4) Uani 1 1 d . . . . .
F13 F -0.13086(7) -0.1125(3) 0.36299(7) 0.0282(3) Uani 1 1 d . . . . .
F14 F -0.07770(9) -0.3838(3) 0.39697(12) 0.0526(6) Uani 1 1 d . . . . .
C13 C 0.21140(10) 0.3796(4) 0.45210(9) 0.0136(4) Uani 1 1 d . . . . .
C14 C 0.19560(10) 0.5676(4) 0.48018(10) 0.0150(4) Uani 1 1 d . . . . .
C15 C 0.21125(11) 0.6051(4) 0.54381(10) 0.0177(4) Uani 1 1 d . . . . .
C16 C 0.24429(11) 0.4564(4) 0.58189(10) 0.0175(4) Uani 1 1 d . . . . .
C17 C 0.26176(11) 0.2705(4) 0.55375(10) 0.0176(4) Uani 1 1 d . . . . .
C18 C 0.24539(11) 0.2341(4) 0.49009(10) 0.0149(4) Uani 1 1 d . . . . .
C19 C 0.25781(12) 0.5050(5) 0.65141(11) 0.0264(6) Uani 1 1 d . . . . .
C20 C 0.09958(11) 0.1505(3) 0.37363(9) 0.0136(4) Uani 1 1 d . . . . .
C25 C 0.05169(11) 0.2370(3) 0.40985(10) 0.0143(4) Uani 1 1 d . . . . .
C24 C -0.00566(11) 0.1304(4) 0.42028(10) 0.0163(4) Uani 1 1 d . . . . .
C23 C -0.01909(11) -0.0650(4) 0.39359(10) 0.0172(4) Uani 1 1 d . . . . .
C22 C 0.02812(12) -0.1489(3) 0.35616(10) 0.0170(4) Uani 1 1 d . . . . .
C21 C 0.08629(11) -0.0440(3) 0.34753(9) 0.0145(4) Uani 1 1 d . . . . .
C26 C -0.08266(12) -0.1774(4) 0.40331(11) 0.0211(5) Uani 1 1 d . . . . .
Te2 Te 0.64751(2) 0.46032(2) 0.64698(2) 0.01600(4) Uani 1 1 d . . . . .
Te1 Te 0.63833(2) 0.86341(2) 0.68323(2) 0.01419(4) Uani 1 1 d . . . . .
C7 C 0.61341(11) 0.4838(4) 0.55000(10) 0.0171(4) Uani 1 1 d . . . . .
C12 C 0.58394(12) 0.6621(4) 0.52422(11) 0.0200(5) Uani 1 1 d . . . . .
H12 H 0.578713 0.780114 0.549327 0.024 Uiso 1 1 calc R . . . .
C11 C 0.56205(13) 0.6650(4) 0.46064(11) 0.0251(5) Uani 1 1 d . . . . .
H11 H 0.542818 0.785687 0.443031 0.030 Uiso 1 1 calc R . . . .
C10 C 0.56898(13) 0.4874(5) 0.42356(12) 0.0280(6) Uani 1 1 d . . . . .
H10 H 0.553865 0.488702 0.381202 0.034 Uiso 1 1 calc R . . . .
C9 C 0.59818(13) 0.3092(5) 0.44931(12) 0.0286(6) Uani 1 1 d . . . . .
H9 H 0.602879 0.190770 0.424224 0.034 Uiso 1 1 calc R . . . .
C8 C 0.62068(12) 0.3057(4) 0.51274(12) 0.0235(5) Uani 1 1 d . . . . .
H8 H 0.640413 0.185402 0.530116 0.028 Uiso 1 1 calc R . . . .
C1 C 0.53708(11) 0.8724(4) 0.70313(9) 0.0156(4) Uani 1 1 d . . . . .
C2 C 0.50096(12) 1.0508(4) 0.68689(11) 0.0213(5) Uani 1 1 d . . . . .
H2 H 0.520182 1.159841 0.665329 0.026 Uiso 1 1 calc R . . . .
C3 C 0.43582(12) 1.0670(5) 0.70284(12) 0.0262(5) Uani 1 1 d . . . . .
H3 H 0.411812 1.187740 0.692511 0.031 Uiso 1 1 calc R . . . .
C4 C 0.40681(12) 0.9033(5) 0.73406(11) 0.0259(5) Uani 1 1 d . . . . .
H4 H 0.363236 0.913479 0.744388 0.031 Uiso 1 1 calc R . . . .
C5 C 0.44280(13) 0.7252(4) 0.74980(11) 0.0249(5) Uani 1 1 d . . . . .
H5 H 0.423324 0.615558 0.770887 0.030 Uiso 1 1 calc R . . . .
C6 C 0.50793(12) 0.7082(4) 0.73439(10) 0.0203(5) Uani 1 1 d . . . . .
H6 H 0.531861 0.587470 0.744957 0.024 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Te3 C13 2.130(2) . ?
Te3 C20 2.135(2) . ?
F1 C14 1.337(2) . ?
F2 C15 1.335(3) . ?
F3 C17 1.339(3) . ?
F4 C18 1.343(3) . ?
F5 C19 1.307(3) . ?
F6 C19 1.330(3) . ?
F7 C19 1.323(3) . ?
F8 C25 1.337(2) . ?
F9 C24 1.344(3) . ?
F10 C22 1.339(2) . ?
F11 C21 1.344(2) . ?
F12 C26 1.337(3) . ?
F13 C26 1.327(3) . ?
F14 C26 1.325(3) . ?
C13 C14 1.383(3) . ?
C13 C18 1.384(3) . ?
C14 C15 1.386(3) . ?
C15 C16 1.391(3) . ?
C16 C17 1.380(3) . ?
C16 C19 1.512(3) . ?
C17 C18 1.388(3) . ?
C20 C25 1.391(3) . ?
C20 C21 1.375(3) . ?
C25 C24 1.381(3) . ?
C24 C23 1.386(3) . ?
C23 C22 1.390(3) . ?
C23 C26 1.505(3) . ?
C22 C21 1.383(3) . ?
Te2 Te1 2.6873(2) . ?
Te2 C7 2.132(2) . ?
Te1 C1 2.132(2) . ?
C7 C12 1.381(3) . ?
C7 C8 1.394(3) . ?
C12 H12 0.9300 . ?
C12 C11 1.392(3) . ?
C11 H11 0.9300 . ?
C11 C10 1.388(4) . ?
C10 H10 0.9300 . ?
C10 C9 1.378(4) . ?
C9 H9 0.9300 . ?
C9 C8 1.392(4) . ?
C8 H8 0.9300 . ?
C1 C2 1.385(3) . ?
C1 C6 1.390(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.394(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.385(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.380(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.391(3) . ?
C6 H6 0.9300 . ?

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
C13 Te3 C20 93.33(8) . . ?
C14 C13 Te3 122.51(16) . . ?
C14 C13 C18 116.79(19) . . ?
C18 C13 Te3 120.68(16) . . ?
F1 C14 C13 120.79(19) . . ?
F1 C14 C15 117.8(2) . . ?
C13 C14 C15 121.4(2) . . ?
F2 C15 C14 118.6(2) . . ?
F2 C15 C16 120.0(2) . . ?
C14 C15 C16 121.4(2) . . ?
C15 C16 C19 118.5(2) . . ?
C17 C16 C15 117.51(19) . . ?
C17 C16 C19 123.9(2) . . ?
F3 C17 C16 121.69(19) . . ?
F3 C17 C18 117.7(2) . . ?
C16 C17 C18 120.6(2) . . ?
F4 C18 C13 120.41(18) . . ?
F4 C18 C17 117.28(19) . . ?
C13 C18 C17 122.3(2) . . ?
F5 C19 F6 107.3(2) . . ?
F5 C19 F7 107.2(2) . . ?
F5 C19 C16 113.4(2) . . ?
F6 C19 C16 111.1(2) . . ?
F7 C19 F6 106.0(2) . . ?
F7 C19 C16 111.44(19) . . ?
C25 C20 Te3 122.34(16) . . ?
C21 C20 Te3 120.87(16) . . ?
C21 C20 C25 116.7(2) . . ?
F8 C25 C20 120.6(2) . . ?
F8 C25 C24 117.89(19) . . ?
C24 C25 C20 121.5(2) . . ?
F9 C24 C25 118.0(2) . . ?
F9 C24 C23 120.4(2) . . ?
C25 C24 C23 121.6(2) . . ?
C24 C23 C22 116.8(2) . . ?
C24 C23 C26 121.4(2) . . ?
C22 C23 C26 121.8(2) . . ?
F10 C22 C23 120.7(2) . . ?
F10 C22 C21 118.0(2) . . ?
C21 C22 C23 121.3(2) . . ?
F11 C21 C20 120.6(2) . . ?
F11 C21 C22 117.3(2) . . ?
C20 C21 C22 122.1(2) . . ?
F12 C26 C23 111.79(19) . . ?
F13 C26 F12 105.9(2) . . ?
F13 C26 C23 111.98(19) . . ?
F14 C26 F12 106.6(2) . . ?
F14 C26 F13 107.5(2) . . ?
F14 C26 C23 112.7(2) . . ?
C7 Te2 Te1 100.59(6) . . ?
C1 Te1 Te2 99.62(6) . . ?
C12 C7 Te2 123.13(16) . . ?
C12 C7 C8 120.2(2) . . ?
C8 C7 Te2 116.62(18) . . ?
C7 C12 H12 120.0 . . ?
C7 C12 C11 119.9(2) . . ?
C11 C12 H12 120.0 . . ?
C12 C11 H11 120.1 . . ?
C10 C11 C12 119.9(2) . . ?
C10 C11 H11 120.1 . . ?
C11 C10 H10 119.9 . . ?
C9 C10 C11 120.2(2) . . ?
C9 C10 H10 119.9 . . ?
C10 C9 H9 119.9 . . ?
C10 C9 C8 120.2(2) . . ?
C8 C9 H9 119.9 . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.5(2) . . ?
C9 C8 H8 120.3 . . ?
C2 C1 Te1 118.65(17) . . ?
C2 C1 C6 119.9(2) . . ?
C6 C1 Te1 121.40(18) . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0(2) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.8(2) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.6(2) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 119.7(2) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?

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
Te3 C13 C14 F1 0.7(3) . . . . ?
Te3 C13 C14 C15 179.48(17) . . . . ?
Te3 C13 C18 F4 -0.4(3) . . . . ?
Te3 C13 C18 C17 -179.93(17) . . . . ?
Te3 C20 C25 F8 -2.6(3) . . . . ?
Te3 C20 C25 C24 178.32(16) . . . . ?
Te3 C20 C21 F11 3.2(3) . . . . ?
Te3 C20 C21 C22 -176.35(16) . . . . ?
F1 C14 C15 F2 0.5(3) . . . . ?
F1 C14 C15 C16 179.7(2) . . . . ?
F2 C15 C16 C17 -179.9(2) . . . . ?
F2 C15 C16 C19 1.2(3) . . . . ?
F3 C17 C18 F4 0.9(3) . . . . ?
F3 C17 C18 C13 -179.6(2) . . . . ?
F8 C25 C24 F9 -0.6(3) . . . . ?
F8 C25 C24 C23 178.93(18) . . . . ?
F9 C24 C23 C22 179.87(19) . . . . ?
F9 C24 C23 C26 1.6(3) . . . . ?
F10 C22 C21 F11 -2.3(3) . . . . ?
F10 C22 C21 C20 177.28(18) . . . . ?
C13 C14 C15 F2 -178.4(2) . . . . ?
C13 C14 C15 C16 0.9(3) . . . . ?
C14 C13 C18 F4 -178.94(19) . . . . ?
C14 C13 C18 C17 1.6(3) . . . . ?
C14 C15 C16 C17 0.8(3) . . . . ?
C14 C15 C16 C19 -178.0(2) . . . . ?
C15 C16 C17 F3 178.4(2) . . . . ?
C15 C16 C17 C18 -1.3(3) . . . . ?
C15 C16 C19 F5 -178.5(2) . . . . ?
C15 C16 C19 F6 -57.5(3) . . . . ?
C15 C16 C19 F7 60.4(3) . . . . ?
C16 C17 C18 F4 -179.4(2) . . . . ?
C16 C17 C18 C13 0.1(4) . . . . ?
C17 C16 C19 F5 2.7(4) . . . . ?
C17 C16 C19 F6 123.7(3) . . . . ?
C17 C16 C19 F7 -118.3(3) . . . . ?
C18 C13 C14 F1 179.2(2) . . . . ?
C18 C13 C14 C15 -2.0(3) . . . . ?
C19 C16 C17 F3 -2.8(4) . . . . ?
C19 C16 C17 C18 177.5(2) . . . . ?
C20 C25 C24 F9 178.52(18) . . . . ?
C20 C25 C24 C23 -2.0(3) . . . . ?
C25 C20 C21 F11 -179.92(18) . . . . ?
C25 C20 C21 C22 0.5(3) . . . . ?
C25 C24 C23 C22 0.4(3) . . . . ?
C25 C24 C23 C26 -177.9(2) . . . . ?
C24 C23 C22 F10 -177.76(18) . . . . ?
C24 C23 C22 C21 1.6(3) . . . . ?
C24 C23 C26 F12 -35.3(3) . . . . ?
C24 C23 C26 F13 83.3(3) . . . . ?
C24 C23 C26 F14 -155.3(2) . . . . ?
C23 C22 C21 F11 178.30(18) . . . . ?
C23 C22 C21 C20 -2.1(3) . . . . ?
C22 C23 C26 F12 146.5(2) . . . . ?
C22 C23 C26 F13 -94.9(3) . . . . ?
C22 C23 C26 F14 26.5(3) . . . . ?
C21 C20 C25 F8 -179.44(18) . . . . ?
C21 C20 C25 C24 1.5(3) . . . . ?
C26 C23 C22 F10 0.5(3) . . . . ?
C26 C23 C22 C21 179.9(2) . . . . ?
Te2 C7 C12 C11 -179.12(18) . . . . ?
Te2 C7 C8 C9 178.69(19) . . . . ?
Te1 C1 C2 C3 -175.96(18) . . . . ?
Te1 C1 C6 C5 176.24(17) . . . . ?
C7 C12 C11 C10 1.0(4) . . . . ?
C12 C7 C8 C9 0.2(4) . . . . ?
C12 C11 C10 C9 -0.8(4) . . . . ?
C11 C10 C9 C8 0.3(4) . . . . ?
C10 C9 C8 C7 0.0(4) . . . . ?
C8 C7 C12 C11 -0.7(4) . . . . ?
C1 C2 C3 C4 -1.0(4) . . . . ?
C2 C1 C6 C5 -0.7(3) . . . . ?
C2 C3 C4 C5 0.6(4) . . . . ?
C3 C4 C5 C6 -0.2(4) . . . . ?
C4 C5 C6 C1 0.3(3) . . . . ?
C6 C1 C2 C3 1.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
