# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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. 
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data_zby_a_068
_database_code_depnum_ccdc_archive 'CCDC 2004978'
loop_
_audit_author_name
_audit_author_address
'Francois Gabbai'
;Texas A and M
United States of America
;
_audit_update_record             
;
2020-05-20 deposited with the CCDC.	2020-07-02 downloaded from the CCDC.
;
_audit_creation_date             2020-04-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H25 B F4 Te'
_chemical_formula_sum            'C19 H25 B F4 Te'
_chemical_formula_weight         467.80
_chemical_melting_point          ?
_chemical_oxdiff_formula         C18H22TeBF4
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'
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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.7351(11)
_cell_length_b                   15.9629(19)
_cell_length_c                   21.440(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4016.3(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7126
_cell_measurement_temperature    110
_cell_measurement_theta_max      27.3870
_cell_measurement_theta_min      2.3270
_shelx_estimated_absorpt_T_max   0.876
_shelx_estimated_absorpt_T_min   0.784
_exptl_absorpt_coefficient_mu    1.515
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.16245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.169
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0925
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            27853
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.900
_diffrn_ambient_temperature      110
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_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    -50.85 133.65   0.90    6.00    --  -22.01  73.84  85.78  205
  2  φ   -166.35 -13.35   0.90    6.00 135.32 -21.97  73.84    --   170
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest Diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0383770000
_diffrn_orient_matrix_UB_12      0.0219585000
_diffrn_orient_matrix_UB_13      0.0197348000
_diffrn_orient_matrix_UB_21      0.0324027000
_diffrn_orient_matrix_UB_22      -0.0120074000
_diffrn_orient_matrix_UB_23      0.0264107000
_diffrn_orient_matrix_UB_31      0.0336517000
_diffrn_orient_matrix_UB_32      0.0366499000
_diffrn_orient_matrix_UB_33      -0.0031054000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_special_details          
'The crytal was diffracted on a Bruker D8 Quest Diffractometer. The data reduction was performed using CrysAlisPro'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2855
_reflns_number_total             3534
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.994
_refine_diff_density_min         -1.566
_refine_diff_density_rms         0.176
_refine_ls_extinction_coef       0.0010(3)
_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   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3534
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0669
_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)+(0.0914P)²+22.7474P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1680
_refine_ls_wR_factor_ref         0.1889
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F1-B1 \\sim F1A-B1
 with sigma of 0.02
 F3-B1 \\sim F3A-B1
 with sigma of 0.02
 F2-B1 \\sim F2A-B1
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F1 \\sim F2 \\sim F3 \\sim F1A \\sim F2A \\sim F3A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(F3A)=Sof(F1A)=Sof(F2A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C6(H6), C15(H15), C4(H4)
5.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C1(H1A,H1B,H1C),
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.36844(4) 0.02736(3) 0.63948(2) 0.0357(3) Uani 1 1 d . . . . .
C11 C 0.1941(6) -0.0128(4) 0.6345(3) 0.0321(15) Uani 1 1 d . . . . .
C13 C 0.0433(6) -0.1148(5) 0.6428(3) 0.0353(16) Uani 1 1 d . . . . .
H13 H 0.016946 -0.168898 0.654237 0.042 Uiso 1 1 calc R U . . .
C12 C 0.1597(6) -0.0957(4) 0.6506(3) 0.0316(15) Uani 1 1 d . . . . .
C3 C 0.4195(5) -0.0900(4) 0.5326(3) 0.0343(15) Uani 1 1 d . . . . .
C16 C 0.1172(6) 0.0466(5) 0.6126(4) 0.0359(16) Uani 1 1 d . . . . .
C2 C 0.4483(5) -0.0787(5) 0.5968(3) 0.0344(15) Uani 1 1 d . . . . .
C6 C 0.5843(6) -0.1916(5) 0.5889(3) 0.0363(16) Uani 1 1 d . . . . .
H6 H 0.641369 -0.225653 0.607486 0.044 Uiso 1 1 calc R U . . .
C14 C -0.0341(6) -0.0573(5) 0.6190(4) 0.0370(16) Uani 1 1 d . . . . .
C15 C 0.0015(7) 0.0232(5) 0.6047(4) 0.0422(18) Uani 1 1 d . . . . .
H15 H -0.051890 0.063014 0.589517 0.051 Uiso 1 1 calc R U . . .
C8 C 0.3312(7) -0.0367(5) 0.4988(4) 0.0432(18) Uani 1 1 d . . . . .
H8A H 0.255938 -0.046234 0.517324 0.065 Uiso 1 1 calc R U . . .
H8B H 0.329430 -0.052228 0.454606 0.065 Uiso 1 1 calc R U . . .
H8C H 0.351431 0.022621 0.502781 0.065 Uiso 1 1 calc R U . . .
C17 C 0.2384(6) -0.1632(4) 0.6728(4) 0.0387(16) Uani 1 1 d . . . . .
H17A H 0.288161 -0.180626 0.638465 0.058 Uiso 1 1 calc R U . . .
H17B H 0.193613 -0.211283 0.687172 0.058 Uiso 1 1 calc R U . . .
H17C H 0.284908 -0.141882 0.707285 0.058 Uiso 1 1 calc R U . . .
C5 C 0.5565(6) -0.2046(5) 0.5268(3) 0.0380(16) Uani 1 1 d . . . . .
C4 C 0.4733(6) -0.1538(5) 0.4992(3) 0.0404(17) Uani 1 1 d . . . . .
H4 H 0.453097 -0.162983 0.456871 0.049 Uiso 1 1 calc R U . . .
C7 C 0.5315(6) -0.1300(5) 0.6252(3) 0.0347(15) Uani 1 1 d . . . . .
C18 C -0.1579(6) -0.0825(5) 0.6088(4) 0.0476(19) Uani 1 1 d . . . . .
H18A H -0.169910 -0.095676 0.564605 0.071 Uiso 1 1 calc R U . . .
H18B H -0.207842 -0.036061 0.620911 0.071 Uiso 1 1 calc R U . . .
H18C H -0.175531 -0.131820 0.634160 0.071 Uiso 1 1 calc R U . . .
F1 F 0.6874(13) 0.2014(9) 0.6452(8) 0.106(5) Uani 0.75(3) 1 d D U P A 1
C1 C 0.3861(6) 0.0177(5) 0.7391(4) 0.0438(19) Uani 1 1 d . . . . .
H1A H 0.367575 -0.039416 0.752366 0.066 Uiso 1 1 calc R U . . .
H1B H 0.334127 0.057323 0.759333 0.066 Uiso 1 1 calc R U . . .
H1C H 0.464776 0.030877 0.750960 0.066 Uiso 1 1 calc R U . . .
C9 C 0.6158(7) -0.2736(5) 0.4898(4) 0.051(2) Uani 1 1 d . . . . .
H9A H 0.690198 -0.285601 0.508508 0.077 Uiso 1 1 calc R U . . .
H9B H 0.626296 -0.255239 0.446564 0.077 Uiso 1 1 calc R U . . .
H9C H 0.568850 -0.324421 0.490492 0.077 Uiso 1 1 calc R U . . .
C10 C 0.5665(6) -0.1233(6) 0.6938(3) 0.0462(19) Uani 1 1 d . . . . .
H10A H 0.590474 -0.065758 0.702860 0.069 Uiso 1 1 calc R U . . .
H10B H 0.629847 -0.161736 0.702029 0.069 Uiso 1 1 calc R U . . .
H10C H 0.501637 -0.138087 0.720384 0.069 Uiso 1 1 calc R U . . .
F2 F 0.5135(8) 0.1860(10) 0.6918(11) 0.073(3) Uani 0.75(3) 1 d D U P A 1
F4 F 0.6171(4) 0.0766(4) 0.6636(3) 0.0668(15) Uani 1 1 d . . . . .
C19 C 0.1511(7) 0.1369(5) 0.5969(4) 0.052(2) Uani 1 1 d . . . . .
H19A H 0.180089 0.164590 0.634541 0.078 Uiso 1 1 calc R U . . .
H19B H 0.084361 0.167395 0.581420 0.078 Uiso 1 1 calc R U . . .
H19C H 0.210548 0.136588 0.564835 0.078 Uiso 1 1 calc R U . . .
F3 F 0.6774(18) 0.1560(12) 0.7466(6) 0.084(4) Uani 0.75(3) 1 d D U P A 1
B1 B 0.6280(8) 0.1569(6) 0.6889(5) 0.051(3) Uani 1 1 d D . . . .
F3A F 0.653(5) 0.127(3) 0.7473(14) 0.067(8) Uani 0.25(3) 1 d D U P A 2
F1A F 0.699(3) 0.222(2) 0.679(3) 0.098(7) Uani 0.25(3) 1 d D U P A 2
F2A F 0.531(3) 0.207(3) 0.701(4) 0.087(9) Uani 0.25(3) 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 C11 2.147(7) . ?
Te1 C2 2.140(7) . ?
Te1 C1 2.151(8) . ?
Te1 F4 3.066(5) . ?
C11 C12 1.425(10) . ?
C11 C16 1.391(10) . ?
C13 H13 0.9500 . ?
C13 C12 1.409(10) . ?
C13 C14 1.388(10) . ?
C12 C17 1.497(9) . ?
C3 C2 1.428(10) . ?
C3 C8 1.524(10) . ?
C3 C4 1.397(10) . ?
C16 C15 1.417(10) . ?
C16 C19 1.534(11) . ?
C2 C7 1.412(10) . ?
C6 H6 0.9500 . ?
C6 C5 1.386(10) . ?
C6 C7 1.399(10) . ?
C14 C15 1.386(11) . ?
C14 C18 1.523(10) . ?
C15 H15 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C5 C4 1.401(10) . ?
C5 C9 1.526(10) . ?
C4 H4 0.9500 . ?
C7 C10 1.530(10) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
F1 B1 1.366(13) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
F2 B1 1.423(13) . ?
F4 B1 1.398(12) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
F3 B1 1.366(13) . ?
B1 F3A 1.37(2) . ?
B1 F1A 1.351(19) . ?
B1 F2A 1.42(2) . ?

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
C11 Te1 C1 96.9(3) . . ?
C11 Te1 F4 172.8(2) . . ?
C2 Te1 C11 99.2(3) . . ?
C2 Te1 C1 109.0(3) . . ?
C2 Te1 F4 81.8(2) . . ?
C1 Te1 F4 76.0(2) . . ?
C12 C11 Te1 122.3(5) . . ?
C16 C11 Te1 115.6(5) . . ?
C16 C11 C12 122.0(7) . . ?
C12 C13 H13 118.8 . . ?
C14 C13 H13 118.8 . . ?
C14 C13 C12 122.3(7) . . ?
C11 C12 C17 124.8(7) . . ?
C13 C12 C11 116.5(6) . . ?
C13 C12 C17 118.7(6) . . ?
C2 C3 C8 123.3(6) . . ?
C4 C3 C2 118.6(6) . . ?
C4 C3 C8 118.1(6) . . ?
C11 C16 C15 118.8(7) . . ?
C11 C16 C19 123.1(6) . . ?
C15 C16 C19 118.0(7) . . ?
C3 C2 Te1 114.1(5) . . ?
C7 C2 Te1 125.2(5) . . ?
C7 C2 C3 120.4(6) . . ?
C5 C6 H6 118.8 . . ?
C5 C6 C7 122.4(7) . . ?
C7 C6 H6 118.8 . . ?
C13 C14 C18 120.2(7) . . ?
C15 C14 C13 119.8(7) . . ?
C15 C14 C18 120.0(7) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 C16 120.4(7) . . ?
C14 C15 H15 119.8 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C6 C5 C4 118.9(7) . . ?
C6 C5 C9 120.1(7) . . ?
C4 C5 C9 121.0(7) . . ?
C3 C4 C5 121.4(7) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C2 C7 C10 124.1(6) . . ?
C6 C7 C2 118.3(7) . . ?
C6 C7 C10 117.7(6) . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Te1 C1 H1A 109.5 . . ?
Te1 C1 H1B 109.5 . . ?
Te1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
B1 F4 Te1 112.8(5) . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
F1 B1 F2 110.0(13) . . ?
F1 B1 F4 105.0(12) . . ?
F4 B1 F2 103.3(9) . . ?
F4 B1 F2A 121(2) . . ?
F3 B1 F1 114.2(11) . . ?
F3 B1 F2 111.3(16) . . ?
F3 B1 F4 112.3(11) . . ?
F3A B1 F4 93(2) . . ?
F3A B1 F2A 101(4) . . ?
F1A B1 F4 134(3) . . ?
F1A B1 F3A 106(2) . . ?
F1A B1 F2A 95(3) . . ?

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 C11 C12 C13 -177.5(5) . . . . ?
Te1 C11 C12 C17 0.4(10) . . . . ?
Te1 C11 C16 C15 176.5(6) . . . . ?
Te1 C11 C16 C19 -3.9(10) . . . . ?
Te1 C2 C7 C6 -173.3(5) . . . . ?
Te1 C2 C7 C10 7.5(10) . . . . ?
Te1 F4 B1 F1 -116.9(9) . . . . ?
Te1 F4 B1 F2 -1.6(13) . . . . ?
Te1 F4 B1 F3 118.5(12) . . . . ?
Te1 F4 B1 F3A 106(3) . . . . ?
Te1 F4 B1 F1A -138(3) . . . . ?
Te1 F4 B1 F2A 0(4) . . . . ?
C11 C16 C15 C14 0.4(12) . . . . ?
C13 C14 C15 C16 1.8(12) . . . . ?
C12 C11 C16 C15 -1.6(11) . . . . ?
C12 C11 C16 C19 178.0(7) . . . . ?
C12 C13 C14 C15 -3.0(11) . . . . ?
C12 C13 C14 C18 177.2(7) . . . . ?
C3 C2 C7 C6 0.1(10) . . . . ?
C3 C2 C7 C10 -179.1(7) . . . . ?
C16 C11 C12 C13 0.5(10) . . . . ?
C16 C11 C12 C17 178.3(7) . . . . ?
C2 C3 C4 C5 -1.9(10) . . . . ?
C6 C5 C4 C3 0.9(10) . . . . ?
C14 C13 C12 C11 1.8(10) . . . . ?
C14 C13 C12 C17 -176.2(7) . . . . ?
C8 C3 C2 Te1 -5.5(9) . . . . ?
C8 C3 C2 C7 -179.6(7) . . . . ?
C8 C3 C4 C5 179.1(7) . . . . ?
C5 C6 C7 C2 -1.1(10) . . . . ?
C5 C6 C7 C10 178.1(7) . . . . ?
C4 C3 C2 Te1 175.5(5) . . . . ?
C4 C3 C2 C7 1.4(10) . . . . ?
C7 C6 C5 C4 0.7(10) . . . . ?
C7 C6 C5 C9 -179.0(7) . . . . ?
C18 C14 C15 C16 -178.4(7) . . . . ?
C9 C5 C4 C3 -179.4(7) . . . . ?
C19 C16 C15 C14 -179.1(7) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 3.593
_oxdiff_exptl_absorpt_empirical_full_min 0.583
####################################################################### 
# 
# 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_a_040_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2004979'
loop_
_audit_author_name
_audit_author_address
'Francois Gabbai'
;Texas A and M
United States of America
;
_audit_update_record             
;
2020-05-20 deposited with the CCDC.	2020-07-02 downloaded from the CCDC.
;
_audit_creation_date             2020-05-14
_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        
'pentafluorophenyl mesityl methyl telluronium tetrafluoroborate'
_chemical_formula_moiety         'C16 H14 B F9 Te'
_chemical_formula_sum            'C16 H14 B F9 Te'
_chemical_formula_weight         515.68
_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'
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'
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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.3770(14)
_cell_length_b                   11.7628(14)
_cell_length_c                   13.8733(17)
_cell_angle_alpha                90
_cell_angle_beta                 115.705(4)
_cell_angle_gamma                90
_cell_volume                     1819.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9013
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      30.05
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.799
_shelx_estimated_absorpt_T_min   0.722
_exptl_absorpt_coefficient_mu    1.719
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0889 before and 0.0514 after correction.
The Ratio of minimum to maximum transmission is 0.8960.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.882
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_preparation       CDCl3/Et2O
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.203
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.137
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            44890
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.047
_diffrn_reflns_theta_min         2.378
_diffrn_ambient_temperature      110.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_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                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4670
_reflns_number_total             5331
_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 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.635
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         5331
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0256
_refine_ls_restrained_S_all      1.118
_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)+(0.0189P)²+2.6726P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0569
_refine_ls_wR_factor_ref         0.0623
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.57613(2) 0.53539(2) 0.66851(2) 0.02020(4) Uani 1 1 d . . . . .
F5 F 0.59448(12) 0.78892(11) 0.62012(11) 0.0273(3) Uani 1 1 d . . . . .
F9 F 0.69251(13) 0.47403(12) 0.50220(12) 0.0322(3) Uani 1 1 d . . . . .
F4 F 0.47898(14) 0.97996(12) 0.63060(13) 0.0373(3) Uani 1 1 d . . . . .
F6 F 0.73340(14) 0.37355(13) 0.65414(14) 0.0402(4) Uani 1 1 d . . . . .
F1 F 0.36809(14) 0.57811(14) 0.75761(14) 0.0400(4) Uani 1 1 d . . . . .
F3 F 0.31388(14) 0.97090(14) 0.70937(15) 0.0464(4) Uani 1 1 d . . . . .
F8 F 0.88360(14) 0.44075(18) 0.62041(14) 0.0497(5) Uani 1 1 d . . . . .
F2 F 0.25719(14) 0.76908(17) 0.77039(15) 0.0505(5) Uani 1 1 d . . . . .
F7 F 0.7694(2) 0.29749(16) 0.51895(15) 0.0620(6) Uani 1 1 d . . . . .
C2 C 0.56330(18) 0.41690(18) 0.77758(17) 0.0223(4) Uani 1 1 d . . . . .
C11 C 0.48760(18) 0.67898(18) 0.69224(17) 0.0213(4) Uani 1 1 d . . . . .
C7 C 0.6042(2) 0.4392(2) 0.88734(18) 0.0284(5) Uani 1 1 d . . . . .
C3 C 0.51326(18) 0.31180(18) 0.73257(17) 0.0218(4) Uani 1 1 d . . . . .
C16 C 0.51172(18) 0.78287(18) 0.65876(17) 0.0221(4) Uani 1 1 d . . . . .
C1 C 0.7519(2) 0.5994(2) 0.7580(2) 0.0337(5) Uani 1 1 d . . . . .
H1A H 0.748625 0.666139 0.798878 0.051 Uiso 1 1 calc GR . . . .
H1B H 0.786594 0.621046 0.709104 0.051 Uiso 1 1 calc GR . . . .
H1C H 0.801794 0.540600 0.807207 0.051 Uiso 1 1 calc GR . . . .
C8 C 0.4631(2) 0.2863(2) 0.61439(19) 0.0286(5) Uani 1 1 d . . . . .
H8A H 0.400053 0.341419 0.574515 0.043 Uiso 1 1 calc GR . . . .
H8B H 0.429281 0.209388 0.600742 0.043 Uiso 1 1 calc GR . . . .
H8C H 0.527279 0.291527 0.591225 0.043 Uiso 1 1 calc GR . . . .
C4 C 0.5080(2) 0.22776(19) 0.80107(19) 0.0258(4) Uani 1 1 d . . . . .
H4 H 0.475955 0.155479 0.772282 0.031 Uiso 1 1 calc R . . . .
C5 C 0.5481(2) 0.2461(2) 0.9100(2) 0.0307(5) Uani 1 1 d . . . . .
C10 C 0.6551(3) 0.5510(2) 0.9393(2) 0.0397(6) Uani 1 1 d . . . . .
H10A H 0.741411 0.552746 0.959360 0.060 Uiso 1 1 calc GR . . . .
H10B H 0.641699 0.560381 1.003479 0.060 Uiso 1 1 calc GR . . . .
H10C H 0.615565 0.612958 0.889070 0.060 Uiso 1 1 calc GR . . . .
C6 C 0.5953(2) 0.3519(2) 0.9511(2) 0.0335(5) Uani 1 1 d . . . . .
H6 H 0.622514 0.365227 1.025555 0.040 Uiso 1 1 calc R . . . .
C12 C 0.3990(2) 0.6764(2) 0.72783(19) 0.0276(4) Uani 1 1 d . . . . .
C15 C 0.4537(2) 0.88072(19) 0.66304(18) 0.0269(4) Uani 1 1 d . . . . .
C13 C 0.3407(2) 0.7737(2) 0.7338(2) 0.0329(5) Uani 1 1 d . . . . .
B1 B 0.7704(2) 0.3946(2) 0.5725(2) 0.0279(5) Uani 1 1 d . . . . .
C9 C 0.5387(3) 0.1542(2) 0.9813(2) 0.0453(7) Uani 1 1 d . . . . .
H9A H 0.487357 0.092879 0.937323 0.068 Uiso 1 1 calc GR . . . .
H9B H 0.503794 0.185817 1.026885 0.068 Uiso 1 1 calc GR . . . .
H9C H 0.618724 0.124054 1.026318 0.068 Uiso 1 1 calc GR . . . .
C14 C 0.3685(2) 0.8760(2) 0.7021(2) 0.0315(5) Uani 1 1 d . . . . .


_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 F6 2.7908(15) . ?
Te1 C2 2.113(2) . ?
Te1 C11 2.115(2) . ?
Te1 C1 2.121(2) . ?
F5 C16 1.348(2) . ?
F9 B1 1.392(3) . ?
F4 C15 1.336(3) . ?
F6 B1 1.415(3) . ?
F1 C12 1.338(3) . ?
F3 C14 1.331(3) . ?
F8 B1 1.375(3) . ?
F2 C13 1.336(3) . ?
F7 B1 1.360(3) . ?
C2 C7 1.405(3) . ?
C2 C3 1.402(3) . ?
C11 C16 1.385(3) . ?
C11 C12 1.385(3) . ?
C7 C10 1.501(3) . ?
C7 C6 1.391(3) . ?
C3 C8 1.510(3) . ?
C3 C4 1.392(3) . ?
C16 C15 1.372(3) . ?
C4 C5 1.388(3) . ?
C5 C6 1.389(4) . ?
C5 C9 1.503(3) . ?
C12 C13 1.374(3) . ?
C15 C14 1.379(4) . ?
C13 C14 1.375(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
C2 Te1 F6 82.68(7) . . ?
C2 Te1 C11 102.14(8) . . ?
C2 Te1 C1 101.06(10) . . ?
C11 Te1 F6 168.56(7) . . ?
C11 Te1 C1 95.43(9) . . ?
C1 Te1 F6 73.36(8) . . ?
B1 F6 Te1 114.54(13) . . ?
C7 C2 Te1 123.30(16) . . ?
C3 C2 Te1 114.73(15) . . ?
C3 C2 C7 121.9(2) . . ?
C16 C11 Te1 116.79(15) . . ?
C12 C11 Te1 125.57(17) . . ?
C12 C11 C16 117.3(2) . . ?
C2 C7 C10 124.3(2) . . ?
C6 C7 C2 117.4(2) . . ?
C6 C7 C10 118.3(2) . . ?
C2 C3 C8 123.6(2) . . ?
C4 C3 C2 117.7(2) . . ?
C4 C3 C8 118.8(2) . . ?
F5 C16 C11 119.42(18) . . ?
F5 C16 C15 118.4(2) . . ?
C15 C16 C11 122.2(2) . . ?
C5 C4 C3 122.2(2) . . ?
C4 C5 C6 118.3(2) . . ?
C4 C5 C9 120.8(2) . . ?
C6 C5 C9 120.9(2) . . ?
C5 C6 C7 122.4(2) . . ?
F1 C12 C11 120.4(2) . . ?
F1 C12 C13 118.3(2) . . ?
C13 C12 C11 121.3(2) . . ?
F4 C15 C16 121.0(2) . . ?
F4 C15 C14 119.9(2) . . ?
C16 C15 C14 119.1(2) . . ?
F2 C13 C12 120.1(3) . . ?
F2 C13 C14 119.9(2) . . ?
C12 C13 C14 120.0(2) . . ?
F9 B1 F6 108.21(19) . . ?
F8 B1 F9 108.9(2) . . ?
F8 B1 F6 107.3(2) . . ?
F7 B1 F9 110.0(2) . . ?
F7 B1 F6 111.1(2) . . ?
F7 B1 F8 111.2(2) . . ?
F3 C14 C15 119.7(2) . . ?
F3 C14 C13 120.3(2) . . ?
C13 C14 C15 120.0(2) . . ?

_olex2_submission_original_sample_id A-040
_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_a_066_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2004980'
loop_
_audit_author_name
_audit_author_address
'Francois Gabbai'
;Texas A and M
United States of America
;
_audit_update_record             
;
2020-05-20 deposited with the CCDC.	2020-07-02 downloaded from the CCDC.
;
_audit_creation_date             2020-04-02
_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        ?
_chemical_formula_moiety         'C13 H3 B F14 Te'
_chemical_formula_sum            'C13 H3 B F14 Te'
_chemical_formula_weight         563.56
_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'
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'
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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.5716(3)
_cell_length_b                   7.4330(2)
_cell_length_c                   25.0537(8)
_cell_angle_alpha                90
_cell_angle_beta                 97.1460(10)
_cell_angle_gamma                90
_cell_volume                     1583.84(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9884
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      45.30
_cell_measurement_theta_min      3.64
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.030
_exptl_absorpt_correction_T_max  0.7492
_exptl_absorpt_correction_T_min  0.6906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0787 before and 0.0602 after correction. The Ratio of minimum to maximum transmission is 0.9218. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.363
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1056
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.229
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.114
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            135095
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         45.294
_diffrn_reflns_theta_min         2.395
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 1.000
_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                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11078
_reflns_number_total             13255
_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 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.998
_refine_diff_density_min         -0.947
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         13255
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0248
_refine_ls_restrained_S_all      1.102
_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)+(0.0128P)²+0.7759P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0460
_refine_ls_wR_factor_ref         0.0507
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.64254(2) 0.39550(2) 0.43078(2) 0.01188(1) Uani 1 1 d . . . . .
F1 F 0.49944(8) 0.44317(8) 0.31301(2) 0.01518(10) Uani 1 1 d . . . . .
F12 F 0.16293(8) 0.37399(11) 0.50114(3) 0.02468(14) Uani 1 1 d . . . . .
F3 F 0.29320(8) -0.12378(9) 0.26100(3) 0.02038(12) Uani 1 1 d . . . . .
F11 F 0.40262(8) 0.28054(10) 0.48167(3) 0.01980(12) Uani 1 1 d . . . . .
F8 F 1.15728(8) 0.51687(10) 0.27973(3) 0.02091(12) Uani 1 1 d . . . . .
F2 F 0.35354(8) 0.22479(9) 0.23629(2) 0.01795(11) Uani 1 1 d . . . . .
F5 F 0.53596(9) -0.03855(9) 0.43659(3) 0.02124(12) Uani 1 1 d . . . . .
F13 F 0.24697(10) 0.44639(11) 0.42096(3) 0.02695(15) Uani 1 1 d . . . . .
F7 F 1.07523(8) 0.17730(9) 0.30283(3) 0.02065(12) Uani 1 1 d . . . . .
F10 F 0.78917(9) 0.74550(9) 0.38588(3) 0.02110(12) Uani 1 1 d . . . . .
F4 F 0.38291(9) -0.25075(9) 0.36155(3) 0.02318(13) Uani 1 1 d . . . . .
F14 F 0.17836(10) 0.15744(11) 0.43741(3) 0.02919(16) Uani 1 1 d . . . . .
F6 F 0.85958(8) 0.11833(8) 0.37018(3) 0.01876(11) Uani 1 1 d . . . . .
F9 F 1.01374(9) 0.80200(9) 0.32070(3) 0.02376(13) Uani 1 1 d . . . . .
C2 C 0.52631(10) 0.20771(12) 0.37625(4) 0.01210(12) Uani 1 1 d . . . . .
C8 C 0.82248(10) 0.43091(12) 0.38134(4) 0.01260(13) Uani 1 1 d . . . . .
C5 C 0.36968(11) -0.01688(13) 0.29791(4) 0.01434(14) Uani 1 1 d . . . . .
C4 C 0.40043(10) 0.16027(12) 0.28541(4) 0.01301(13) Uani 1 1 d . . . . .
C10 C 1.00655(10) 0.31632(13) 0.32429(4) 0.01395(13) Uani 1 1 d . . . . .
C3 C 0.47562(10) 0.27044(11) 0.32498(3) 0.01152(12) Uani 1 1 d . . . . .
C11 C 1.04751(11) 0.49016(13) 0.31198(4) 0.01445(14) Uani 1 1 d . . . . .
C7 C 0.49328(11) 0.03060(12) 0.38792(4) 0.01394(13) Uani 1 1 d . . . . .
C1 C 0.77041(13) 0.21683(16) 0.48597(4) 0.02068(18) Uani 1 1 d . . . . .
H1A H 0.703681 0.178237 0.512888 0.031 Uiso 1 1 calc GR . . . .
H1B H 0.863693 0.278246 0.503913 0.031 Uiso 1 1 calc GR . . . .
H1C H 0.802944 0.111462 0.466594 0.031 Uiso 1 1 calc GR . . . .
C13 C 0.86280(11) 0.60400(12) 0.36737(4) 0.01412(13) Uani 1 1 d . . . . .
C9 C 0.89633(10) 0.28792(12) 0.35898(4) 0.01312(13) Uani 1 1 d . . . . .
C12 C 0.97546(12) 0.63531(12) 0.33349(4) 0.01521(14) Uani 1 1 d . . . . .
C6 C 0.41508(12) -0.08130(12) 0.34932(4) 0.01521(14) Uani 1 1 d . . . . .
B1 B 0.24437(13) 0.31267(16) 0.45940(4) 0.01615(17) Uani 1 1 d . . . . .


_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 F12 2.8138(8) 3_666 ?
Te1 F11 2.6902(7) . ?
Te1 C2 2.1140(9) . ?
Te1 C8 2.1114(9) . ?
Te1 C1 2.1212(10) . ?
F1 C3 1.3398(10) . ?
F12 B1 1.4036(14) . ?
F3 C5 1.3287(11) . ?
F11 B1 1.4213(13) . ?
F8 C11 1.3291(11) . ?
F2 C4 1.3353(11) . ?
F5 C7 1.3320(11) . ?
F13 B1 1.3862(14) . ?
F7 C10 1.3350(11) . ?
F10 C13 1.3387(11) . ?
F4 C6 1.3332(11) . ?
F14 B1 1.3702(14) . ?
F6 C9 1.3375(11) . ?
F9 C12 1.3310(11) . ?
C2 C3 1.3849(12) . ?
C2 C7 1.3853(13) . ?
C8 C13 1.3883(13) . ?
C8 C9 1.3901(13) . ?
C5 C4 1.3863(13) . ?
C5 C6 1.3837(14) . ?
C4 C3 1.3819(12) . ?
C10 C11 1.3838(14) . ?
C10 C9 1.3772(13) . ?
C11 C12 1.3852(14) . ?
C7 C6 1.3838(13) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C13 C12 1.3824(14) . ?

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
F11 Te1 F12 109.66(2) . 3_666 ?
C2 Te1 F12 171.86(3) . 3_666 ?
C2 Te1 F11 76.70(3) . . ?
C2 Te1 C1 99.88(4) . . ?
C8 Te1 F12 81.87(3) . 3_666 ?
C8 Te1 F11 167.14(3) . . ?
C8 Te1 C2 91.33(3) . . ?
C8 Te1 C1 96.00(4) . . ?
C1 Te1 F12 76.52(4) . 3_666 ?
C1 Te1 F11 81.71(4) . . ?
B1 F11 Te1 120.61(6) . . ?
C3 C2 Te1 116.45(6) . . ?
C3 C2 C7 117.83(8) . . ?
C7 C2 Te1 125.69(7) . . ?
C13 C8 Te1 119.10(7) . . ?
C13 C8 C9 117.83(8) . . ?
C9 C8 Te1 122.93(7) . . ?
F3 C5 C4 120.13(9) . . ?
F3 C5 C6 119.87(9) . . ?
C6 C5 C4 119.97(8) . . ?
F2 C4 C5 120.36(8) . . ?
F2 C4 C3 120.55(8) . . ?
C3 C4 C5 119.06(8) . . ?
F7 C10 C11 119.74(8) . . ?
F7 C10 C9 120.46(8) . . ?
C9 C10 C11 119.79(8) . . ?
F1 C3 C2 119.42(8) . . ?
F1 C3 C4 118.55(8) . . ?
C4 C3 C2 122.03(8) . . ?
F8 C11 C10 119.57(9) . . ?
F8 C11 C12 120.25(9) . . ?
C10 C11 C12 120.18(9) . . ?
F5 C7 C2 121.31(8) . . ?
F5 C7 C6 117.51(8) . . ?
C6 C7 C2 121.18(8) . . ?
Te1 C1 H1A 109.5 . . ?
Te1 C1 H1B 109.5 . . ?
Te1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
F10 C13 C8 119.86(8) . . ?
F10 C13 C12 118.41(8) . . ?
C12 C13 C8 121.71(8) . . ?
F6 C9 C8 120.34(8) . . ?
F6 C9 C10 118.34(8) . . ?
C10 C9 C8 121.31(8) . . ?
F9 C12 C11 119.74(9) . . ?
F9 C12 C13 121.10(9) . . ?
C13 C12 C11 119.15(8) . . ?
F4 C6 C5 119.91(9) . . ?
F4 C6 C7 120.21(9) . . ?
C5 C6 C7 119.88(8) . . ?
F12 B1 F11 107.52(8) . . ?
F13 B1 F12 109.71(9) . . ?
F13 B1 F11 107.23(9) . . ?
F14 B1 F12 110.75(9) . . ?
F14 B1 F11 110.03(9) . . ?
F14 B1 F13 111.46(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
