# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

 
data_JT040_0ma_a
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C35 H17 B F10 O Te' 
_chemical_formula_weight          781.89

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'
 'O'  'O'   0.0106   0.0060
 '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'
 
_space_group_crystal_system       triclinic
_space_group_IT_number            2
_space_group_name_H-M_alt         'P -1'
_space_group_name_Hall            '-P 1'
 
_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.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    9.0288(8)
_cell_length_b                    11.8661(8)
_cell_length_c                    15.9458(12)
_cell_angle_alpha                 106.139(4)
_cell_angle_beta                  98.474(4)
_cell_angle_gamma                 108.700(3)
_cell_volume                      1501.0(2)
_cell_formula_units_Z             2
_cell_measurement_temperature     150(2)
_cell_measurement_reflns_used     7388
_cell_measurement_theta_min       2.49
_cell_measurement_theta_max       25.05
 
_exptl_crystal_description        'block'
_exptl_crystal_colour             'colorless'
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.730          
_exptl_crystal_F_000              764
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.200
_exptl_crystal_size_mid           0.100
_exptl_crystal_size_min           0.100
_exptl_absorpt_coefficient_mu     1.083
_shelx_estimated_absorpt_T_min    0.813
_shelx_estimated_absorpt_T_max    0.899
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_correction_T_min   0.7002
_exptl_absorpt_correction_T_max   0.7456
_exptl_absorpt_process_details    'SADABS'
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       150(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    ?
_diffrn_measurement_device_type   'Bruker APEX-II CCD'
_diffrn_measurement_method        'φ and ω scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             25422
_diffrn_reflns_av_unetI/netI      0.0527
_diffrn_reflns_av_R_equivalents   0.0405
_diffrn_reflns_limit_h_min        -11
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        -15
_diffrn_reflns_limit_k_max        15
_diffrn_reflns_limit_l_min        -20
_diffrn_reflns_limit_l_max        20
_diffrn_reflns_theta_min          1.377
_diffrn_reflns_theta_max          27.632
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.986
_diffrn_measured_fraction_theta_full  0.999
_diffrn_reflns_Laue_measured_fraction_max    0.986
_diffrn_reflns_Laue_measured_fraction_full   0.999
_diffrn_reflns_point_group_measured_fraction_max   0.986
_diffrn_reflns_point_group_measured_fraction_full  0.999
_reflns_number_total              6891
_reflns_number_gt                 5489
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_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.
;
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0525P)²+0.4193P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          6891
_refine_ls_number_parameters      433
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0574
_refine_ls_R_factor_gt            0.0376
_refine_ls_wR_factor_ref          0.1034
_refine_ls_wR_factor_gt           0.0842
_refine_ls_goodness_of_fit_ref    1.078
_refine_ls_restrained_S_all       1.078
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
 
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 0.13796(3) 0.40601(2) 0.58615(2) 0.02713(9) Uani 1 1 d . . . . .
F1 F 0.4959(3) 0.79255(19) 0.82835(15) 0.0366(5) Uani 1 1 d . . . . .
F6 F 0.3343(3) 0.4266(2) 0.91839(15) 0.0404(5) Uani 1 1 d . . . . .
F8 F 0.4100(3) 0.0669(2) 0.95111(17) 0.0482(6) Uani 1 1 d . . . . .
F10 F 0.3884(3) 0.1276(2) 0.67296(15) 0.0455(6) Uani 1 1 d . . . . .
F9 F 0.4259(3) -0.0095(2) 0.77700(17) 0.0500(6) Uani 1 1 d . . . . .
F7 F 0.3651(3) 0.2860(2) 1.02148(15) 0.0502(6) Uani 1 1 d . . . . .
F5 F 0.7788(3) 0.6132(2) 0.64225(19) 0.0529(7) Uani 1 1 d . . . . .
F2 F 0.7645(3) 1.0033(2) 0.91035(17) 0.0566(7) Uani 1 1 d . . . . .
O1 O 0.6399(3) 0.5168(2) 0.79869(19) 0.0362(6) Uani 1 1 d . . . . .
F3 F 1.0414(3) 1.0200(2) 0.8599(2) 0.0665(8) Uani 1 1 d . . . . .
F4 F 1.0474(3) 0.8273(3) 0.7241(2) 0.0719(9) Uani 1 1 d . . . . .
C11 C 0.6284(4) 0.6967(3) 0.7322(2) 0.0257(8) Uani 1 1 d . . . . .
C30 C 0.0471(4) 0.2125(3) 0.6744(2) 0.0238(7) Uani 1 1 d . . . . .
C12 C 0.6312(4) 0.7983(3) 0.8010(2) 0.0268(8) Uani 1 1 d . . . . .
C1 C 0.1930(4) 0.3204(3) 0.6782(2) 0.0230(7) Uani 1 1 d . . . . .
C4 C 0.3597(4) 0.5612(3) 0.6306(2) 0.0247(7) Uani 1 1 d . . . . .
C2 C 0.3405(4) 0.3590(3) 0.7343(2) 0.0227(7) Uani 1 1 d . . . . .
C3 C 0.4813(4) 0.5743(3) 0.6957(2) 0.0253(7) Uani 1 1 d . . . . .
C24 C 0.3579(4) 0.2809(3) 0.7921(2) 0.0244(7) Uani 1 1 d . . . . .
C5 C 0.3623(4) 0.6523(3) 0.5818(2) 0.0273(8) Uani 1 1 d . . . . .
C26 C 0.3725(5) 0.2479(4) 0.9358(2) 0.0321(8) Uani 1 1 d . . . . .
C25 C 0.3544(4) 0.3177(3) 0.8815(2) 0.0281(8) Uani 1 1 d . . . . .
C27 C 0.3958(4) 0.1375(4) 0.9006(3) 0.0327(9) Uani 1 1 d . . . . .
C29 C 0.3813(4) 0.1689(3) 0.7592(2) 0.0279(8) Uani 1 1 d . . . . .
C28 C 0.4005(5) 0.0975(3) 0.8118(3) 0.0331(9) Uani 1 1 d . . . . .
C6 C 0.2736(5) 0.7283(3) 0.5976(3) 0.0344(9) Uani 1 1 d . . . . .
H6A H 0.2101 0.7229 0.6399 0.041 Uiso 1 1 calc R U . . .
C18 C 0.8962(5) 0.5449(3) 0.8787(3) 0.0326(9) Uani 1 1 d . . . . .
C33 C -0.2331(5) 0.0151(4) 0.6642(3) 0.0377(10) Uani 1 1 d . . . . .
H33A H -0.3296 -0.0517 0.6599 0.045 Uiso 1 1 calc R U . . .
C17 C 0.7186(5) 0.4627(4) 0.8508(3) 0.0380(9) Uani 1 1 d . . . . .
H17A H 0.7002 0.3746 0.8143 0.046 Uiso 1 1 calc R U . . .
H17B H 0.6768 0.4615 0.9047 0.046 Uiso 1 1 calc R U . . .
C16 C 0.7711(5) 0.7088(3) 0.7077(3) 0.0356(9) Uani 1 1 d . . . . .
C13 C 0.7687(5) 0.9067(4) 0.8451(3) 0.0372(9) Uani 1 1 d . . . . .
C14 C 0.9077(5) 0.9140(4) 0.8182(3) 0.0420(10) Uani 1 1 d . . . . .
C23 C 0.9756(5) 0.6170(4) 0.9669(3) 0.0403(10) Uani 1 1 d . . . . .
H23A H 0.9190 0.6126 1.0124 0.048 Uiso 1 1 calc R U . . .
C7 C 0.2774(5) 0.8128(4) 0.5514(3) 0.0485(12) Uani 1 1 d . . . . .
H7A H 0.2184 0.8664 0.5631 0.058 Uiso 1 1 calc R U . . .
C32 C -0.1835(5) 0.1316(4) 0.7300(3) 0.0411(10) Uani 1 1 d . . . . .
H32A H -0.2452 0.1454 0.7724 0.049 Uiso 1 1 calc R U . . .
C15 C 0.9107(5) 0.8172(4) 0.7502(3) 0.0437(11) Uani 1 1 d . . . . .
C19 C 0.9803(5) 0.5519(4) 0.8134(3) 0.0405(10) Uani 1 1 d . . . . .
H19A H 0.9271 0.5017 0.7518 0.049 Uiso 1 1 calc R U . . .
C21 C 1.2188(5) 0.7040(4) 0.9250(3) 0.0477(11) Uani 1 1 d . . . . .
H21A H 1.3289 0.7599 0.9408 0.057 Uiso 1 1 calc R U . . .
C22 C 1.1374(6) 0.6963(4) 0.9912(3) 0.0505(12) Uani 1 1 d . . . . .
H22A H 1.1919 0.7450 1.0529 0.061 Uiso 1 1 calc R U . . .
C8 C 0.3674(6) 0.8183(4) 0.4886(3) 0.0540(14) Uani 1 1 d . . . . .
H8A H 0.3690 0.8748 0.4563 0.065 Uiso 1 1 calc R U . . .
C35 C -0.0010(6) 0.0944(4) 0.6102(3) 0.0533(13) Uani 1 1 d . . . . .
H35A H 0.0626 0.0794 0.5691 0.064 Uiso 1 1 calc R U . . .
C10 C 0.4533(6) 0.6608(4) 0.5197(3) 0.0434(11) Uani 1 1 d . . . . .
H10A H 0.5158 0.6099 0.5090 0.052 Uiso 1 1 calc R U . . .
C20 C 1.1412(5) 0.6314(4) 0.8371(3) 0.0485(11) Uani 1 1 d . . . . .
H20A H 1.1981 0.6354 0.7917 0.058 Uiso 1 1 calc R U . . .
C9 C 0.4538(7) 0.7430(4) 0.4730(3) 0.0586(14) Uani 1 1 d . . . . .
H9A H 0.5151 0.7469 0.4295 0.070 Uiso 1 1 calc R U . . .
B1 B 0.4897(5) 0.4778(4) 0.7446(3) 0.0268(9) Uani 1 1 d . . . . .
C34 C -0.1417(6) -0.0035(4) 0.6047(3) 0.0582(14) Uani 1 1 d . . . . .
H34A H -0.1745 -0.0842 0.5590 0.070 Uiso 1 1 calc R U . . .
C31 C -0.0437(5) 0.2298(4) 0.7353(3) 0.0371(9) Uani 1 1 d . . . . .
H31A H -0.0103 0.3100 0.7816 0.045 Uiso 1 1 calc R U . . .
 
 
_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 C1 2.090(3) . ?
Te1 C4 2.097(3) . ?
F1 C12 1.344(4) . ?
F6 C25 1.345(4) . ?
F8 C27 1.334(4) . ?
F10 C29 1.344(4) . ?
F9 C28 1.344(4) . ?
F7 C26 1.334(4) . ?
F5 C16 1.340(4) . ?
F2 C13 1.331(5) . ?
O1 B1 1.352(5) . ?
O1 C17 1.423(5) . ?
F3 C14 1.344(4) . ?
F4 C15 1.340(4) . ?
C11 C12 1.377(5) . ?
C11 C16 1.377(5) . ?
C11 C3 1.509(5) . ?
C30 C35 1.372(5) . ?
C30 C31 1.373(5) . ?
C30 C1 1.494(4) . ?
C12 C13 1.381(5) . ?
C1 C2 1.347(5) . ?
C4 C3 1.331(5) . ?
C4 C5 1.494(5) . ?
C2 C24 1.504(5) . ?
C2 B1 1.554(5) . ?
C3 B1 1.568(5) . ?
C24 C25 1.377(5) . ?
C24 C29 1.383(5) . ?
C5 C10 1.382(5) . ?
C5 C6 1.384(5) . ?
C26 C27 1.371(6) . ?
C26 C25 1.381(5) . ?
C27 C28 1.374(6) . ?
C29 C28 1.377(5) . ?
C6 C7 1.395(5) . ?
C6 H6A 0.9500 . ?
C18 C23 1.366(6) . ?
C18 C19 1.382(5) . ?
C18 C17 1.505(5) . ?
C33 C34 1.364(6) . ?
C33 C32 1.368(6) . ?
C33 H33A 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C16 C15 1.388(6) . ?
C13 C14 1.369(6) . ?
C14 C15 1.354(6) . ?
C23 C22 1.386(6) . ?
C23 H23A 0.9500 . ?
C7 C8 1.383(7) . ?
C7 H7A 0.9500 . ?
C32 C31 1.389(5) . ?
C32 H32A 0.9500 . ?
C19 C20 1.379(6) . ?
C19 H19A 0.9500 . ?
C21 C20 1.361(6) . ?
C21 C22 1.379(6) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C8 C9 1.360(7) . ?
C8 H8A 0.9500 . ?
C35 C34 1.391(6) . ?
C35 H35A 0.9500 . ?
C10 C9 1.381(6) . ?
C10 H10A 0.9500 . ?
C20 H20A 0.9500 . ?
C9 H9A 0.9500 . ?
C34 H34A 0.9500 . ?
C31 H31A 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
C1 Te1 C4 96.71(13) . . ?
B1 O1 C17 134.5(3) . . ?
C12 C11 C16 116.4(3) . . ?
C12 C11 C3 120.1(3) . . ?
C16 C11 C3 123.0(3) . . ?
C35 C30 C31 118.2(3) . . ?
C35 C30 C1 121.3(3) . . ?
C31 C30 C1 120.5(3) . . ?
F1 C12 C11 119.4(3) . . ?
F1 C12 C13 117.7(3) . . ?
C11 C12 C13 122.9(3) . . ?
C2 C1 C30 124.6(3) . . ?
C2 C1 Te1 124.2(2) . . ?
C30 C1 Te1 111.2(2) . . ?
C3 C4 C5 125.4(3) . . ?
C3 C4 Te1 122.2(2) . . ?
C5 C4 Te1 112.3(2) . . ?
C1 C2 C24 116.2(3) . . ?
C1 C2 B1 125.2(3) . . ?
C24 C2 B1 118.6(3) . . ?
C4 C3 C11 118.8(3) . . ?
C4 C3 B1 127.6(3) . . ?
C11 C3 B1 113.5(3) . . ?
C25 C24 C29 116.0(3) . . ?
C25 C24 C2 122.1(3) . . ?
C29 C24 C2 121.9(3) . . ?
C10 C5 C6 119.2(3) . . ?
C10 C5 C4 120.0(3) . . ?
C6 C5 C4 120.8(3) . . ?
F7 C26 C27 119.9(3) . . ?
F7 C26 C25 120.6(3) . . ?
C27 C26 C25 119.5(3) . . ?
F6 C25 C24 119.3(3) . . ?
F6 C25 C26 118.0(3) . . ?
C24 C25 C26 122.7(3) . . ?
F8 C27 C26 120.6(4) . . ?
F8 C27 C28 119.7(4) . . ?
C26 C27 C28 119.7(3) . . ?
F10 C29 C28 117.9(3) . . ?
F10 C29 C24 119.5(3) . . ?
C28 C29 C24 122.6(3) . . ?
F9 C28 C27 120.2(3) . . ?
F9 C28 C29 120.3(4) . . ?
C27 C28 C29 119.5(3) . . ?
C5 C6 C7 120.0(4) . . ?
C5 C6 H6A 120.0 . . ?
C7 C6 H6A 120.0 . . ?
C23 C18 C19 118.8(4) . . ?
C23 C18 C17 121.7(4) . . ?
C19 C18 C17 119.5(4) . . ?
C34 C33 C32 118.9(4) . . ?
C34 C33 H33A 120.5 . . ?
C32 C33 H33A 120.5 . . ?
O1 C17 C18 106.3(3) . . ?
O1 C17 H17A 110.5 . . ?
C18 C17 H17A 110.5 . . ?
O1 C17 H17B 110.5 . . ?
C18 C17 H17B 110.5 . . ?
H17A C17 H17B 108.7 . . ?
F5 C16 C11 120.0(3) . . ?
F5 C16 C15 118.1(3) . . ?
C11 C16 C15 121.9(4) . . ?
F2 C13 C14 121.0(4) . . ?
F2 C13 C12 120.6(4) . . ?
C14 C13 C12 118.4(4) . . ?
F3 C14 C15 120.3(4) . . ?
F3 C14 C13 118.8(4) . . ?
C15 C14 C13 120.9(4) . . ?
C18 C23 C22 121.1(4) . . ?
C18 C23 H23A 119.5 . . ?
C22 C23 H23A 119.5 . . ?
C8 C7 C6 119.7(4) . . ?
C8 C7 H7A 120.2 . . ?
C6 C7 H7A 120.2 . . ?
C33 C32 C31 120.5(4) . . ?
C33 C32 H32A 119.8 . . ?
C31 C32 H32A 119.8 . . ?
F4 C15 C14 119.8(4) . . ?
F4 C15 C16 120.8(4) . . ?
C14 C15 C16 119.4(4) . . ?
C20 C19 C18 120.4(4) . . ?
C20 C19 H19A 119.8 . . ?
C18 C19 H19A 119.8 . . ?
C20 C21 C22 119.9(4) . . ?
C20 C21 H21A 120.0 . . ?
C22 C21 H21A 120.0 . . ?
C21 C22 C23 119.4(4) . . ?
C21 C22 H22A 120.3 . . ?
C23 C22 H22A 120.3 . . ?
C9 C8 C7 120.1(4) . . ?
C9 C8 H8A 120.0 . . ?
C7 C8 H8A 120.0 . . ?
C30 C35 C34 120.7(4) . . ?
C30 C35 H35A 119.6 . . ?
C34 C35 H35A 119.6 . . ?
C9 C10 C5 120.3(4) . . ?
C9 C10 H10A 119.8 . . ?
C5 C10 H10A 119.8 . . ?
C21 C20 C19 120.4(4) . . ?
C21 C20 H20A 119.8 . . ?
C19 C20 H20A 119.8 . . ?
C8 C9 C10 120.6(5) . . ?
C8 C9 H9A 119.7 . . ?
C10 C9 H9A 119.7 . . ?
O1 B1 C2 126.3(3) . . ?
O1 B1 C3 110.4(3) . . ?
C2 B1 C3 123.1(3) . . ?
C33 C34 C35 120.7(4) . . ?
C33 C34 H34A 119.6 . . ?
C35 C34 H34A 119.6 . . ?
C30 C31 C32 120.9(4) . . ?
C30 C31 H31A 119.5 . . ?
C32 C31 H31A 119.5 . . ?
 
_refine_diff_density_max    0.483
_refine_diff_density_min   -0.570
_refine_diff_density_rms    0.112



