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

####################################################################### 
# 
# 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_jt066_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1585372'
_audit_update_record             
;
2017-11-13 deposited with the CCDC.
2017-12-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H15 B0.50 F6.50 O2 S0.50 Te0.50'
_chemical_formula_weight         484.04

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.1990(17)
_cell_length_b                   13.1459(16)
_cell_length_c                   13.2577(18)
_cell_angle_alpha                70.801(6)
_cell_angle_beta                 79.133(6)
_cell_angle_gamma                76.956(6)
_cell_volume                     1940.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9859
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      27.48

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             960
_exptl_absorpt_coefficient_mu    0.923
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.7045
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32354
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.64
_diffrn_reflns_theta_max         27.64
_reflns_number_total             8774
_reflns_number_gt                7675
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0480P)²+1.1886P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8774
_refine_ls_number_parameters     523
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0291
_refine_ls_wR_factor_ref         0.0916
_refine_ls_wR_factor_gt          0.0762
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_restrained_S_all      1.120
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.444384(14) 0.065020(13) 0.847131(13) 0.02638(6) Uani 1 1 d . . .
S1 S 0.29871(5) 0.38337(5) 0.43929(4) 0.02037(12) Uani 1 1 d . . .
F6 F 0.07001(13) 0.22313(14) 0.68191(13) 0.0349(4) Uani 1 1 d . . .
F10 F 0.36820(13) 0.02966(13) 0.49782(14) 0.0350(4) Uani 1 1 d . . .
F5 F 0.31152(13) 0.50995(12) 0.63583(12) 0.0308(3) Uani 1 1 d . . .
O2 O 0.26561(13) 0.34438(13) 0.55991(12) 0.0196(3) Uani 1 1 d . . .
F1 F 0.09747(14) 0.26591(14) 0.89974(14) 0.0412(4) Uani 1 1 d . . .
F8 F -0.00170(16) 0.10440(14) 0.40655(16) 0.0456(5) Uani 1 1 d . . .
F4 F 0.14340(16) 0.67756(13) 0.65085(16) 0.0461(4) Uani 1 1 d . . .
F9 F 0.22135(17) 0.01474(14) 0.37668(15) 0.0456(4) Uani 1 1 d . . .
O1 O 0.45913(13) 0.25382(13) 0.60454(13) 0.0203(3) Uani 1 1 d . . .
F12 F 0.13693(16) 0.54907(14) 0.44690(17) 0.0502(5) Uani 1 1 d . . .
F7 F -0.07703(13) 0.20823(15) 0.56094(16) 0.0457(4) Uani 1 1 d . . .
F11 F 0.07990(14) 0.40962(15) 0.43765(15) 0.0467(5) Uani 1 1 d . . .
F2 F -0.06495(15) 0.43563(19) 0.92113(19) 0.0606(6) Uani 1 1 d . . .
F13 F 0.16858(16) 0.50901(17) 0.29790(14) 0.0524(5) Uani 1 1 d . . .
O4 O 0.37816(16) 0.45587(15) 0.40938(14) 0.0299(4) Uani 1 1 d . . .
O3 O 0.31796(18) 0.29794(15) 0.39074(15) 0.0330(4) Uani 1 1 d . . .
F3 F -0.04385(16) 0.64283(17) 0.7954(2) 0.0629(6) Uani 1 1 d . . .
C17 C 0.2233(2) 0.12474(18) 0.59556(19) 0.0212(5) Uani 1 1 d . . .
C18 C 0.1094(2) 0.1709(2) 0.6070(2) 0.0247(5) Uani 1 1 d . . .
C1 C 0.3510(2) 0.2227(2) 0.8442(2) 0.0236(5) Uani 1 1 d . . .
C11 C 0.21092(19) 0.38135(19) 0.76603(18) 0.0205(5) Uani 1 1 d . . .
C2 C 0.30206(19) 0.28635(18) 0.75578(18) 0.0193(4) Uani 1 1 d . . .
C3 C 0.30434(19) 0.13590(19) 0.66221(19) 0.0205(5) Uani 1 1 d . . .
C29 C 0.5286(2) 0.3278(2) 0.6177(2) 0.0247(5) Uani 1 1 d . . .
H29A H 0.5193 0.3279 0.6935 0.030 Uiso 1 1 calc R . .
H29B H 0.5078 0.4036 0.5711 0.030 Uiso 1 1 calc R . .
C22 C 0.2580(2) 0.07299(19) 0.5166(2) 0.0258(5) Uani 1 1 d . . .
C12 C 0.1121(2) 0.3669(2) 0.8383(2) 0.0285(5) Uani 1 1 d . . .
C16 C 0.2175(2) 0.4881(2) 0.7048(2) 0.0240(5) Uani 1 1 d . . .
C32 C 0.5293(2) 0.1809(2) 0.5417(2) 0.0247(5) Uani 1 1 d . . .
H32A H 0.4888 0.1792 0.4844 0.030 Uiso 1 1 calc R . .
H32B H 0.5500 0.1053 0.5891 0.030 Uiso 1 1 calc R . .
C4 C 0.3490(2) 0.04667(19) 0.7370(2) 0.0227(5) Uani 1 1 d . . .
C13 C 0.0278(2) 0.4533(3) 0.8499(2) 0.0371(7) Uani 1 1 d . . .
C5 C 0.3420(2) 0.2538(2) 0.9438(2) 0.0310(6) Uani 1 1 d . . .
C30 C 0.6484(2) 0.2777(2) 0.5831(2) 0.0282(5) Uani 1 1 d . . .
H30A H 0.6808 0.2179 0.6435 0.034 Uiso 1 1 calc R . .
H30B H 0.6983 0.3334 0.5553 0.034 Uiso 1 1 calc R . .
C15 C 0.1328(2) 0.5758(2) 0.7134(2) 0.0313(6) Uani 1 1 d . . .
C23 C 0.3328(2) -0.0682(2) 0.7595(2) 0.0266(5) Uani 1 1 d . . .
C19 C 0.0333(2) 0.1644(2) 0.5447(2) 0.0303(6) Uani 1 1 d . . .
C31 C 0.6331(2) 0.2341(2) 0.4946(2) 0.0282(5) Uani 1 1 d . . .
H31A H 0.6197 0.2942 0.4273 0.034 Uiso 1 1 calc R . .
H31B H 0.7000 0.1800 0.4799 0.034 Uiso 1 1 calc R . .
C21 C 0.1837(2) 0.0661(2) 0.4527(2) 0.0300(6) Uani 1 1 d . . .
C20 C 0.0709(2) 0.1121(2) 0.4669(2) 0.0316(6) Uani 1 1 d . . .
C14 C 0.0384(2) 0.5584(2) 0.7866(3) 0.0381(7) Uani 1 1 d . . .
C33 C 0.1619(2) 0.4681(2) 0.4039(2) 0.0308(6) Uani 1 1 d . . .
C10 C 0.3645(3) 0.3562(3) 0.9351(3) 0.0398(7) Uani 1 1 d . . .
H10A H 0.3891 0.4024 0.8665 0.048 Uiso 1 1 calc R . .
C24 C 0.2242(3) -0.0947(2) 0.7908(3) 0.0385(7) Uani 1 1 d . . .
H24A H 0.1602 -0.0391 0.7954 0.046 Uiso 1 1 calc R . .
C28 C 0.4254(3) -0.1512(2) 0.7526(2) 0.0352(6) Uani 1 1 d . . .
H28A H 0.4997 -0.1344 0.7312 0.042 Uiso 1 1 calc R . .
B1 B 0.3310(2) 0.2545(2) 0.6464(2) 0.0180(5) Uani 1 1 d . . .
C27 C 0.4092(3) -0.2587(2) 0.7772(3) 0.0420(7) Uani 1 1 d . . .
H27A H 0.4725 -0.3149 0.7720 0.050 Uiso 1 1 calc R . .
C25 C 0.2101(3) -0.2027(3) 0.8151(3) 0.0484(8) Uani 1 1 d . . .
H25A H 0.1362 -0.2205 0.8364 0.058 Uiso 1 1 calc R . .
C26 C 0.3026(3) -0.2838(2) 0.8086(3) 0.0461(8) Uani 1 1 d . . .
H26A H 0.2923 -0.3574 0.8260 0.055 Uiso 1 1 calc R . .
C6 C 0.3098(3) 0.1860(3) 1.0454(2) 0.0472(8) Uani 1 1 d . . .
H6A H 0.2967 0.1149 1.0540 0.057 Uiso 1 1 calc R . .
C8 C 0.3173(4) 0.3259(5) 1.1246(3) 0.0732(15) Uani 1 1 d . . .
H8A H 0.3076 0.3506 1.1860 0.088 Uiso 1 1 calc R . .
C7 C 0.2969(3) 0.2239(5) 1.1353(3) 0.0743(15) Uani 1 1 d . . .
H7A H 0.2736 0.1782 1.2046 0.089 Uiso 1 1 calc R . .
C9 C 0.3514(3) 0.3911(4) 1.0253(3) 0.0614(11) Uani 1 1 d . . .
H9A H 0.3664 0.4613 1.0177 0.074 Uiso 1 1 calc R . .
C38 C 0.3336(5) 0.6480(5) 0.1104(5) 0.0966(18) Uani 1 1 d . . .
H38A H 0.4127 0.6190 0.0887 0.145 Uiso 1 1 calc R . .
H38B H 0.2840 0.6332 0.0686 0.145 Uiso 1 1 calc R . .
H38C H 0.3132 0.6126 0.1872 0.145 Uiso 1 1 calc R . .
C37 C 0.3203(5) 0.7619(6) 0.0912(7) 0.129(3) Uani 1 1 d . . .
H37A H 0.3457 0.7946 0.0139 0.155 Uiso 1 1 calc R . .
H37B H 0.3733 0.7742 0.1324 0.155 Uiso 1 1 calc R . .
C36 C 0.2123(6) 0.8214(7) 0.1156(9) 0.159(4) Uani 1 1 d . . .
H36A H 0.1709 0.8330 0.0542 0.191 Uiso 1 1 calc R . .
H36B H 0.1749 0.7698 0.1779 0.191 Uiso 1 1 calc R . .
C35 C 0.1865(6) 0.9174(6) 0.1379(8) 0.136(3) Uani 1 1 d . . .
H35A H 0.2424 0.9611 0.0892 0.163 Uiso 1 1 calc R . .
H35B H 0.2074 0.8994 0.2112 0.163 Uiso 1 1 calc R . .
C34 C 0.0846(5) 0.9919(6) 0.1372(9) 0.163(4) Uani 1 1 d . . .
H34A H 0.0939 1.0518 0.1616 0.244 Uiso 1 1 calc R . .
H34B H 0.0248 0.9547 0.1855 0.244 Uiso 1 1 calc R . .
H34C H 0.0636 1.0214 0.0639 0.244 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 C1 2.120(2) . ?
Te1 C4 2.131(2) . ?
S1 O4 1.4243(18) . ?
S1 O3 1.4248(19) . ?
S1 O2 1.5146(16) . ?
S1 C33 1.832(3) . ?
F6 C18 1.344(3) . ?
F10 C22 1.347(3) . ?
F5 C16 1.348(3) . ?
O2 B1 1.541(3) . ?
F1 C12 1.341(3) . ?
F8 C20 1.341(3) . ?
F4 C15 1.342(3) . ?
F9 C21 1.347(3) . ?
O1 C32 1.494(3) . ?
O1 C29 1.494(3) . ?
O1 B1 1.556(3) . ?
F12 C33 1.318(3) . ?
F7 C19 1.346(3) . ?
F11 C33 1.321(3) . ?
F2 C13 1.341(3) . ?
F13 C33 1.323(3) . ?
F3 C14 1.338(3) . ?
C17 C22 1.382(4) . ?
C17 C18 1.386(3) . ?
C17 C3 1.503(3) . ?
C18 C19 1.388(4) . ?
C1 C2 1.351(3) . ?
C1 C5 1.484(4) . ?
C11 C16 1.382(3) . ?
C11 C12 1.398(3) . ?
C11 C2 1.497(3) . ?
C2 B1 1.594(3) . ?
C3 C4 1.344(3) . ?
C3 B1 1.603(3) . ?
C29 C30 1.514(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C22 C21 1.387(4) . ?
C12 C13 1.378(4) . ?
C16 C15 1.383(4) . ?
C32 C31 1.516(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C4 C23 1.491(3) . ?
C13 C14 1.381(4) . ?
C5 C6 1.390(4) . ?
C5 C10 1.397(4) . ?
C30 C31 1.521(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C15 C14 1.369(4) . ?
C23 C28 1.395(4) . ?
C23 C24 1.398(4) . ?
C19 C20 1.375(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C21 C20 1.377(4) . ?
C10 C9 1.387(4) . ?
C10 H10A 0.9500 . ?
C24 C25 1.391(4) . ?
C24 H24A 0.9500 . ?
C28 C27 1.394(4) . ?
C28 H28A 0.9500 . ?
C27 C26 1.368(5) . ?
C27 H27A 0.9500 . ?
C25 C26 1.379(5) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C6 C7 1.405(6) . ?
C6 H6A 0.9500 . ?
C8 C9 1.361(7) . ?
C8 C7 1.376(7) . ?
C8 H8A 0.9500 . ?
C7 H7A 0.9500 . ?
C9 H9A 0.9500 . ?
C38 C37 1.410(8) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C37 C36 1.412(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C36 C35 1.345(9) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C35 C34 1.398(9) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?

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 93.43(9) . . ?
O4 S1 O3 118.66(12) . . ?
O4 S1 O2 112.41(10) . . ?
O3 S1 O2 112.78(10) . . ?
O4 S1 C33 106.43(12) . . ?
O3 S1 C33 106.46(13) . . ?
O2 S1 C33 97.41(11) . . ?
S1 O2 B1 129.08(15) . . ?
C32 O1 C29 110.30(17) . . ?
C32 O1 B1 124.35(17) . . ?
C29 O1 B1 125.32(18) . . ?
C22 C17 C18 116.2(2) . . ?
C22 C17 C3 122.5(2) . . ?
C18 C17 C3 121.2(2) . . ?
F6 C18 C17 119.4(2) . . ?
F6 C18 C19 118.2(2) . . ?
C17 C18 C19 122.4(2) . . ?
C2 C1 C5 124.4(2) . . ?
C2 C1 Te1 119.57(18) . . ?
C5 C1 Te1 115.98(17) . . ?
C16 C11 C12 115.6(2) . . ?
C16 C11 C2 122.9(2) . . ?
C12 C11 C2 121.5(2) . . ?
C1 C2 C11 118.3(2) . . ?
C1 C2 B1 121.0(2) . . ?
C11 C2 B1 120.41(19) . . ?
C4 C3 C17 119.1(2) . . ?
C4 C3 B1 121.5(2) . . ?
C17 C3 B1 119.37(19) . . ?
O1 C29 C30 102.85(19) . . ?
O1 C29 H29A 111.2 . . ?
C30 C29 H29A 111.2 . . ?
O1 C29 H29B 111.2 . . ?
C30 C29 H29B 111.2 . . ?
H29A C29 H29B 109.1 . . ?
F10 C22 C17 119.7(2) . . ?
F10 C22 C21 117.9(2) . . ?
C17 C22 C21 122.4(2) . . ?
F1 C12 C13 117.8(2) . . ?
F1 C12 C11 119.7(2) . . ?
C13 C12 C11 122.5(3) . . ?
F5 C16 C11 119.5(2) . . ?
F5 C16 C15 117.4(2) . . ?
C11 C16 C15 123.0(2) . . ?
O1 C32 C31 102.75(18) . . ?
O1 C32 H32A 111.2 . . ?
C31 C32 H32A 111.2 . . ?
O1 C32 H32B 111.2 . . ?
C31 C32 H32B 111.2 . . ?
H32A C32 H32B 109.1 . . ?
C3 C4 C23 127.2(2) . . ?
C3 C4 Te1 119.34(17) . . ?
C23 C4 Te1 113.28(16) . . ?
F2 C13 C12 120.4(3) . . ?
F2 C13 C14 119.9(3) . . ?
C12 C13 C14 119.7(3) . . ?
C6 C5 C10 118.5(3) . . ?
C6 C5 C1 122.6(3) . . ?
C10 C5 C1 118.8(2) . . ?
C29 C30 C31 102.9(2) . . ?
C29 C30 H30A 111.2 . . ?
C31 C30 H30A 111.2 . . ?
C29 C30 H30B 111.2 . . ?
C31 C30 H30B 111.2 . . ?
H30A C30 H30B 109.1 . . ?
F4 C15 C14 120.1(2) . . ?
F4 C15 C16 120.3(3) . . ?
C14 C15 C16 119.6(3) . . ?
C28 C23 C24 118.9(2) . . ?
C28 C23 C4 120.8(2) . . ?
C24 C23 C4 120.2(2) . . ?
F7 C19 C20 120.2(2) . . ?
F7 C19 C18 120.1(3) . . ?
C20 C19 C18 119.7(2) . . ?
C32 C31 C30 102.7(2) . . ?
C32 C31 H31A 111.2 . . ?
C30 C31 H31A 111.2 . . ?
C32 C31 H31B 111.2 . . ?
C30 C31 H31B 111.2 . . ?
H31A C31 H31B 109.1 . . ?
F9 C21 C20 119.8(2) . . ?
F9 C21 C22 120.3(3) . . ?
C20 C21 C22 119.8(3) . . ?
F8 C20 C19 120.4(3) . . ?
F8 C20 C21 120.1(3) . . ?
C19 C20 C21 119.4(2) . . ?
F3 C14 C15 120.0(3) . . ?
F3 C14 C13 120.4(3) . . ?
C15 C14 C13 119.6(2) . . ?
F12 C33 F11 109.0(2) . . ?
F12 C33 F13 109.2(2) . . ?
F11 C33 F13 108.4(2) . . ?
F12 C33 S1 110.41(18) . . ?
F11 C33 S1 111.12(18) . . ?
F13 C33 S1 108.7(2) . . ?
C9 C10 C5 120.9(3) . . ?
C9 C10 H10A 119.6 . . ?
C5 C10 H10A 119.6 . . ?
C25 C24 C23 120.0(3) . . ?
C25 C24 H24A 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C27 C28 C23 120.1(3) . . ?
C27 C28 H28A 119.9 . . ?
C23 C28 H28A 119.9 . . ?
O2 B1 O1 106.21(17) . . ?
O2 B1 C2 108.84(18) . . ?
O1 B1 C2 109.50(18) . . ?
O2 B1 C3 111.89(18) . . ?
O1 B1 C3 108.20(18) . . ?
C2 B1 C3 112.02(19) . . ?
C26 C27 C28 120.4(3) . . ?
C26 C27 H27A 119.8 . . ?
C28 C27 H27A 119.8 . . ?
C26 C25 C24 120.4(3) . . ?
C26 C25 H25A 119.8 . . ?
C24 C25 H25A 119.8 . . ?
C27 C26 C25 120.3(3) . . ?
C27 C26 H26A 119.9 . . ?
C25 C26 H26A 119.9 . . ?
C5 C6 C7 119.3(4) . . ?
C5 C6 H6A 120.4 . . ?
C7 C6 H6A 120.4 . . ?
C9 C8 C7 119.4(4) . . ?
C9 C8 H8A 120.3 . . ?
C7 C8 H8A 120.3 . . ?
C8 C7 C6 121.2(4) . . ?
C8 C7 H7A 119.4 . . ?
C6 C7 H7A 119.4 . . ?
C8 C9 C10 120.7(4) . . ?
C8 C9 H9A 119.7 . . ?
C10 C9 H9A 119.7 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C38 C37 C36 119.3(7) . . ?
C38 C37 H37A 107.5 . . ?
C36 C37 H37A 107.5 . . ?
C38 C37 H37B 107.5 . . ?
C36 C37 H37B 107.5 . . ?
H37A C37 H37B 107.0 . . ?
C35 C36 C37 128.6(6) . . ?
C35 C36 H36A 105.1 . . ?
C37 C36 H36A 105.1 . . ?
C35 C36 H36B 105.1 . . ?
C37 C36 H36B 105.1 . . ?
H36A C36 H36B 105.9 . . ?
C36 C35 C34 130.6(7) . . ?
C36 C35 H35A 104.6 . . ?
C34 C35 H35A 104.6 . . ?
C36 C35 H35B 104.6 . . ?
C34 C35 H35B 104.6 . . ?
H35A C35 H35B 105.7 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        27.64
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.111
####################################################################### 
# 
# 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_JT060_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1585373'
_audit_update_record             
;
2017-11-13 deposited with the CCDC.
2017-12-06 downloaded from the CCDC.
;

_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 H24.50 B F10 O Te'
_chemical_formula_weight         789.45

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                   9.092(3)
_cell_length_b                   13.245(4)
_cell_length_c                   14.772(4)
_cell_angle_alpha                72.110(11)
_cell_angle_beta                 79.179(12)
_cell_angle_gamma                87.274(12)
_cell_volume                     1662.6(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7569
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      23.77

_exptl_crystal_description       Triclinic
_exptl_crystal_colour            P1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_F_000             779
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.978
_shelx_estimated_absorpt_T_min   0.909
_shelx_estimated_absorpt_T_max   0.953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6849
_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            27130
_diffrn_reflns_av_unetI/netI     0.0633
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.473
_diffrn_reflns_theta_max         29.709
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.814
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.814
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.814
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7694
_reflns_number_gt                5575
_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)+(0.0631P)²] 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         7694
_refine_ls_number_parameters     456
_refine_ls_number_restraints     415
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_ref         0.1210
_refine_ls_wR_factor_gt          0.1049
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.003
_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 0.23415(3) 0.39547(2) 0.05606(2) 0.04101(11) Uani 1 1 d . . . . .
F5 F 0.0706(3) 0.2123(2) 0.42639(16) 0.0537(6) Uani 1 1 d . U . . .
F6 F 0.0769(3) 0.5030(2) 0.38039(17) 0.0530(6) Uani 1 1 d . U . . .
F10 F 0.4877(3) 0.6594(2) 0.13793(18) 0.0601(7) Uani 1 1 d . U . . .
F1 F 0.5134(3) 0.1093(2) 0.2563(2) 0.0692(8) Uani 1 1 d . U . . .
F9 F 0.4817(4) 0.8243(2) 0.2082(3) 0.0886(11) Uani 1 1 d . U . . .
F7 F 0.0797(4) 0.6651(3) 0.4548(2) 0.0848(10) Uani 1 1 d . U . . .
F2 F 0.5183(4) -0.0696(2) 0.4018(3) 0.0978(12) Uani 1 1 d . U . . .
F4 F 0.0780(4) 0.0335(3) 0.5743(2) 0.0907(11) Uani 1 1 d . U . . .
F8 F 0.2763(4) 0.8276(2) 0.3677(3) 0.0991(13) Uani 1 1 d . U . . .
F3 F 0.3000(5) -0.1085(2) 0.5633(3) 0.1111(15) Uani 1 1 d . U . . .
C11 C 0.2917(4) 0.1668(3) 0.3367(3) 0.0355(8) Uani 1 1 d . U . . .
C4 C 0.2425(4) 0.5071(3) 0.1278(2) 0.0344(8) Uani 1 1 d . U . . .
C2 C 0.2858(4) 0.2690(3) 0.2574(3) 0.0336(8) Uani 1 1 d . U . . .
C16 C 0.1837(5) 0.1445(3) 0.4197(3) 0.0431(9) Uani 1 1 d . U . . .
C1 C 0.2586(4) 0.2613(3) 0.1721(3) 0.0357(8) Uani 1 1 d . U . . .
C23 C 0.1936(5) 0.6131(3) 0.0725(3) 0.0410(9) Uani 1 1 d . U . . .
C3 C 0.2803(4) 0.4848(3) 0.2167(2) 0.0340(8) Uani 1 1 d . U . . .
C17 C 0.2809(4) 0.5763(3) 0.2561(3) 0.0355(8) Uani 1 1 d . U . . .
C12 C 0.4038(5) 0.0926(3) 0.3338(3) 0.0490(11) Uani 1 1 d . U . . .
C22 C 0.3825(5) 0.6597(3) 0.2149(3) 0.0428(10) Uani 1 1 d . U . . .
C5 C 0.2357(5) 0.1615(3) 0.1509(3) 0.0439(10) Uani 1 1 d . U . . .
C18 C 0.1796(5) 0.5817(3) 0.3373(3) 0.0405(9) Uani 1 1 d . U . . .
C21 C 0.3818(6) 0.7449(3) 0.2504(4) 0.0558(13) Uani 1 1 d . U . . .
C10 C 0.1271(5) 0.0891(3) 0.2100(3) 0.0515(11) Uani 1 1 d . U . . .
H10A H 0.0654 0.1041 0.2637 0.062 Uiso 1 1 calc R U . . .
C14 C 0.2972(7) -0.0188(3) 0.4889(4) 0.0702(17) Uani 1 1 d . U . . .
C13 C 0.4058(7) 0.0007(3) 0.4080(4) 0.0650(15) Uani 1 1 d . U . . .
C24 C 0.0619(5) 0.6553(3) 0.1092(3) 0.0518(11) Uani 1 1 d . U . . .
H24A H 0.0065 0.6159 0.1701 0.062 Uiso 1 1 calc R U . . .
B1 B 0.3181(4) 0.3722(3) 0.2802(3) 0.0315(9) Uani 1 1 d . U . . .
C15 C 0.1842(6) 0.0524(4) 0.4959(3) 0.0610(14) Uani 1 1 d . U . . .
C6 C 0.3235(5) 0.1399(4) 0.0703(4) 0.0571(12) Uani 1 1 d . U . . .
H6A H 0.3972 0.1899 0.0288 0.068 Uiso 1 1 calc R U . . .
C19 C 0.1773(5) 0.6641(4) 0.3760(3) 0.0540(12) Uani 1 1 d . U . . .
C20 C 0.2804(6) 0.7459(4) 0.3304(4) 0.0644(15) Uani 1 1 d . U . . .
C26 C 0.0838(8) 0.8059(4) -0.0229(5) 0.0783(18) Uani 1 1 d . U . . .
H26A H 0.0453 0.8721 -0.0561 0.094 Uiso 1 1 calc R U . . .
C9 C 0.1076(7) -0.0066(4) 0.1912(4) 0.0714(16) Uani 1 1 d . U . . .
H9A H 0.0340 -0.0568 0.2324 0.086 Uiso 1 1 calc R U . . .
C25 C 0.0081(7) 0.7515(4) 0.0614(4) 0.0739(16) Uani 1 1 d . U . . .
H25A H -0.0824 0.7783 0.0889 0.089 Uiso 1 1 calc R U . . .
C7 C 0.3030(7) 0.0461(5) 0.0510(5) 0.0760(17) Uani 1 1 d . U . . .
H7A H 0.3623 0.0321 -0.0040 0.091 Uiso 1 1 calc R U . . .
C28 C 0.2737(7) 0.6698(4) -0.0163(3) 0.0644(14) Uani 1 1 d . U . . .
H28 H 0.3638 0.6431 -0.0442 0.077 Uiso 1 1 calc R U . . .
C8 C 0.1971(8) -0.0271(4) 0.1113(5) 0.0815(19) Uani 1 1 d . U . . .
H8A H 0.1849 -0.0919 0.0985 0.098 Uiso 1 1 calc R U . . .
C27 C 0.2157(9) 0.7719(5) -0.0655(4) 0.087(2) Uani 1 1 d . U . . .
H27A H 0.2682 0.8143 -0.1262 0.104 Uiso 1 1 calc R U . . .
O1A O 0.3864(8) 0.3399(5) 0.3614(5) 0.0243(13) Uani 0.5 1 d . U P A 1
C29A C 0.2474(16) 0.3183(11) 0.6614(10) 0.060(4) Uiso 0.5 1 d . U P A 1
H29A H 0.1420 0.3281 0.6870 0.091 Uiso 0.5 1 calc R U P A 1
H29B H 0.2695 0.2424 0.6781 0.091 Uiso 0.5 1 calc R U P A 1
H29C H 0.3113 0.3532 0.6897 0.091 Uiso 0.5 1 calc R U P A 1
C30A C 0.2779(11) 0.3675(9) 0.5507(6) 0.049(2) Uani 0.5 1 d . U P A 1
H30A H 0.2122 0.3330 0.5222 0.059 Uiso 0.5 1 calc R U P A 1
H30B H 0.2541 0.4440 0.5339 0.059 Uiso 0.5 1 calc R U P A 1
C31A C 0.4403(10) 0.3537(7) 0.5087(6) 0.030(2) Uiso 0.5 1 d . U P A 1
H31A H 0.5063 0.3872 0.5377 0.035 Uiso 0.5 1 calc R U P A 1
H31B H 0.4639 0.2772 0.5243 0.035 Uiso 0.5 1 calc R U P A 1
C32A C 0.4685(7) 0.4040(6) 0.4003(4) 0.0263(13) Uiso 0.5 1 d . U P A 1
H32A H 0.4438 0.4812 0.3796 0.032 Uiso 0.5 1 calc R U P A 1
C33A C 0.6425(13) 0.3789(10) 0.3612(8) 0.045(3) Uiso 0.5 1 d . U P A 1
H33A H 0.7035 0.4400 0.3587 0.053 Uiso 0.5 1 calc R U P A 1
H33B H 0.6725 0.3169 0.4114 0.053 Uiso 0.5 1 calc R U P A 1
C34A C 0.6833(13) 0.3600(12) 0.2787(9) 0.073(4) Uani 0.5 1 d . U P A 1
H34A H 0.6118 0.3952 0.2361 0.087 Uiso 0.5 1 calc R U P A 1
H34B H 0.6745 0.2826 0.2902 0.087 Uiso 0.5 1 calc R U P A 1
C35A C 0.8474(13) 0.3970(10) 0.2227(9) 0.056(3) Uiso 0.5 1 d . U P A 1
H35A H 0.8664 0.3790 0.1619 0.084 Uiso 0.5 1 calc R U P A 1
H35B H 0.8573 0.4739 0.2086 0.084 Uiso 0.5 1 calc R U P A 1
H35C H 0.9201 0.3609 0.2628 0.084 Uiso 0.5 1 calc R U P A 1
O1B O 0.3659(10) 0.3832(6) 0.3586(6) 0.0418(19) Uani 0.5 1 d . U P A 2
C29B C 0.2192(15) 0.2943(10) 0.6698(9) 0.056(4) Uiso 0.5 1 d . U P A 2
H29D H 0.1201 0.2605 0.6947 0.084 Uiso 0.5 1 calc R U P A 2
H29E H 0.2898 0.2563 0.7108 0.084 Uiso 0.5 1 calc R U P A 2
H29F H 0.2128 0.3683 0.6703 0.084 Uiso 0.5 1 calc R U P A 2
C30B C 0.2716(13) 0.2914(10) 0.5701(7) 0.068(3) Uani 0.5 1 d . U P A 2
H30C H 0.2123 0.2600 0.5392 0.082 Uiso 0.5 1 calc R U P A 2
C31B C 0.4045(15) 0.3340(11) 0.5252(9) 0.067(4) Uiso 0.5 1 d . U P A 2
H31C H 0.4786 0.3005 0.5664 0.080 Uiso 0.5 1 calc R U P A 2
H31D H 0.4009 0.4101 0.5208 0.080 Uiso 0.5 1 calc R U P A 2
C32B C 0.4659(11) 0.3252(8) 0.4185(7) 0.059(2) Uiso 0.5 1 d . U P A 2
H32B H 0.4667 0.2492 0.4200 0.071 Uiso 0.5 1 calc R U P A 2
C33B C 0.6162(13) 0.3698(10) 0.3837(8) 0.046(3) Uiso 0.5 1 d . U P A 2
H33C H 0.6854 0.3135 0.4110 0.055 Uiso 0.5 1 calc R U P A 2
H33D H 0.6225 0.4267 0.4133 0.055 Uiso 0.5 1 calc R U P A 2
C34B C 0.6916(12) 0.4239(9) 0.2571(8) 0.053(2) Uani 0.5 1 d . U P A 2
H34C H 0.6324 0.4014 0.2168 0.064 Uiso 0.5 1 calc R U P A 2
H34D H 0.6975 0.5023 0.2369 0.064 Uiso 0.5 1 calc R U P A 2
C35B C 0.8525(18) 0.3728(14) 0.2527(12) 0.096(5) Uiso 0.5 1 d . U P A 2
H35D H 0.9077 0.3961 0.1860 0.143 Uiso 0.5 1 calc R U P A 2
H35E H 0.9070 0.3952 0.2947 0.143 Uiso 0.5 1 calc R U P A 2
H35F H 0.8425 0.2953 0.2747 0.143 Uiso 0.5 1 calc R 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 C4 2.078(4) . ?
Te1 C1 2.092(4) . ?
F5 C16 1.343(5) . ?
F6 C18 1.351(5) . ?
F10 C22 1.342(5) . ?
F1 C12 1.338(5) . ?
F9 C21 1.340(5) . ?
F7 C19 1.328(5) . ?
F2 C13 1.359(6) . ?
F4 C15 1.327(6) . ?
F8 C20 1.353(5) . ?
F3 C14 1.351(5) . ?
C11 C16 1.381(6) . ?
C11 C12 1.386(6) . ?
C11 C2 1.501(5) . ?
C4 C3 1.360(5) . ?
C4 C23 1.486(5) . ?
C2 C1 1.363(5) . ?
C2 B1 1.557(6) . ?
C16 C15 1.383(6) . ?
C1 C5 1.482(5) . ?
C23 C28 1.380(6) . ?
C23 C24 1.385(6) . ?
C3 C17 1.498(5) . ?
C3 B1 1.560(5) . ?
C17 C22 1.385(5) . ?
C17 C18 1.386(6) . ?
C12 C13 1.367(6) . ?
C22 C21 1.381(6) . ?
C5 C10 1.381(6) . ?
C5 C6 1.402(6) . ?
C18 C19 1.377(5) . ?
C21 C20 1.359(8) . ?
C10 C9 1.403(6) . ?
C10 H10A 0.9500 . ?
C14 C13 1.364(8) . ?
C14 C15 1.373(8) . ?
C24 C25 1.371(6) . ?
C24 H24A 0.9500 . ?
B1 O1B 1.360(10) . ?
B1 O1A 1.395(8) . ?
C6 C7 1.386(7) . ?
C6 H6A 0.9500 . ?
C19 C20 1.385(7) . ?
C26 C25 1.311(9) . ?
C26 C27 1.369(9) . ?
C26 H26A 0.9500 . ?
C9 C8 1.394(9) . ?
C9 H9A 0.9500 . ?
C25 H25A 0.9500 . ?
C7 C8 1.377(9) . ?
C7 H7A 0.9500 . ?
C28 C27 1.452(8) . ?
C28 H28 0.9500 . ?
C8 H8A 0.9500 . ?
C27 H27A 0.9500 . ?
O1A C32A 1.460(10) . ?
C29A C30A 1.539(16) . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C30A C31A 1.516(13) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C31A C32A 1.510(10) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C32A C33A 1.635(13) . ?
C32A H32A 1.0000 . ?
C33A C34A 1.302(17) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C34A C35A 1.584(16) . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
O1B C32B 1.420(12) . ?
C29B C30B 1.472(16) . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B C31B 1.324(16) . ?
C30B H30C 0.9500 . ?
C31B C32B 1.608(16) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C32B C33B 1.452(15) . ?
C32B H32B 1.0000 . ?
C33B C34B 1.795(16) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C34B C35B 1.581(19) . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?

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
C4 Te1 C1 96.80(14) . . ?
C16 C11 C12 116.5(4) . . ?
C16 C11 C2 119.7(3) . . ?
C12 C11 C2 123.7(4) . . ?
C3 C4 C23 124.1(3) . . ?
C3 C4 Te1 124.3(3) . . ?
C23 C4 Te1 111.6(2) . . ?
C1 C2 C11 116.6(3) . . ?
C1 C2 B1 127.0(3) . . ?
C11 C2 B1 116.4(3) . . ?
F5 C16 C11 119.4(3) . . ?
F5 C16 C15 118.0(4) . . ?
C11 C16 C15 122.5(4) . . ?
C2 C1 C5 125.9(3) . . ?
C2 C1 Te1 122.0(3) . . ?
C5 C1 Te1 112.1(2) . . ?
C28 C23 C24 118.7(4) . . ?
C28 C23 C4 121.8(4) . . ?
C24 C23 C4 119.6(4) . . ?
C4 C3 C17 116.3(3) . . ?
C4 C3 B1 125.1(3) . . ?
C17 C3 B1 118.6(3) . . ?
C22 C17 C18 116.0(4) . . ?
C22 C17 C3 122.5(4) . . ?
C18 C17 C3 121.5(3) . . ?
F1 C12 C13 118.0(4) . . ?
F1 C12 C11 120.0(4) . . ?
C13 C12 C11 122.0(5) . . ?
F10 C22 C21 117.4(4) . . ?
F10 C22 C17 120.0(4) . . ?
C21 C22 C17 122.5(4) . . ?
C10 C5 C6 119.4(4) . . ?
C10 C5 C1 120.3(4) . . ?
C6 C5 C1 120.3(4) . . ?
F6 C18 C19 118.0(4) . . ?
F6 C18 C17 118.8(3) . . ?
C19 C18 C17 123.2(4) . . ?
F9 C21 C20 120.2(4) . . ?
F9 C21 C22 120.7(5) . . ?
C20 C21 C22 119.1(4) . . ?
C5 C10 C9 120.3(5) . . ?
C5 C10 H10A 119.8 . . ?
C9 C10 H10A 119.8 . . ?
F3 C14 C13 120.3(6) . . ?
F3 C14 C15 119.1(6) . . ?
C13 C14 C15 120.6(4) . . ?
F2 C13 C14 120.3(5) . . ?
F2 C13 C12 119.8(6) . . ?
C14 C13 C12 119.9(5) . . ?
C25 C24 C23 122.9(5) . . ?
C25 C24 H24A 118.5 . . ?
C23 C24 H24A 118.5 . . ?
O1B B1 C2 129.2(4) . . ?
O1A B1 C2 106.0(4) . . ?
O1B B1 C3 107.9(4) . . ?
O1A B1 C3 131.4(4) . . ?
C2 B1 C3 122.5(3) . . ?
F4 C15 C14 120.8(4) . . ?
F4 C15 C16 120.7(5) . . ?
C14 C15 C16 118.5(5) . . ?
C7 C6 C5 120.3(5) . . ?
C7 C6 H6A 119.9 . . ?
C5 C6 H6A 119.9 . . ?
F7 C19 C18 121.1(5) . . ?
F7 C19 C20 121.0(4) . . ?
C18 C19 C20 117.9(4) . . ?
F8 C20 C21 120.9(5) . . ?
F8 C20 C19 117.8(5) . . ?
C21 C20 C19 121.3(4) . . ?
C25 C26 C27 123.2(5) . . ?
C25 C26 H26A 118.4 . . ?
C27 C26 H26A 118.4 . . ?
C8 C9 C10 119.4(5) . . ?
C8 C9 H9A 120.3 . . ?
C10 C9 H9A 120.3 . . ?
C26 C25 C24 118.7(6) . . ?
C26 C25 H25A 120.6 . . ?
C24 C25 H25A 120.6 . . ?
C8 C7 C6 120.2(5) . . ?
C8 C7 H7A 119.9 . . ?
C6 C7 H7A 119.9 . . ?
C23 C28 C27 117.7(5) . . ?
C23 C28 H28 121.1 . . ?
C27 C28 H28 121.1 . . ?
C7 C8 C9 120.4(5) . . ?
C7 C8 H8A 119.8 . . ?
C9 C8 H8A 119.8 . . ?
C26 C27 C28 118.8(5) . . ?
C26 C27 H27A 120.6 . . ?
C28 C27 H27A 120.6 . . ?
B1 O1A C32A 128.6(5) . . ?
C30A C29A H29A 109.5 . . ?
C30A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C30A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C31A C30A C29A 110.9(8) . . ?
C31A C30A H30A 109.5 . . ?
C29A C30A H30A 109.5 . . ?
C31A C30A H30B 109.5 . . ?
C29A C30A H30B 109.5 . . ?
H30A C30A H30B 108.1 . . ?
C32A C31A C30A 110.0(7) . . ?
C32A C31A H31A 109.7 . . ?
C30A C31A H31A 109.7 . . ?
C32A C31A H31B 109.7 . . ?
C30A C31A H31B 109.7 . . ?
H31A C31A H31B 108.2 . . ?
O1A C32A C31A 106.5(6) . . ?
O1A C32A C33A 102.1(6) . . ?
C31A C32A C33A 106.4(6) . . ?
O1A C32A H32A 113.6 . . ?
C31A C32A H32A 113.6 . . ?
C33A C32A H32A 113.6 . . ?
C34A C33A C32A 121.6(10) . . ?
C34A C33A H33A 106.9 . . ?
C32A C33A H33A 106.9 . . ?
C34A C33A H33B 106.9 . . ?
C32A C33A H33B 106.9 . . ?
H33A C33A H33B 106.7 . . ?
C33A C34A C35A 116.2(12) . . ?
C33A C34A H34A 108.2 . . ?
C35A C34A H34A 108.2 . . ?
C33A C34A H34B 108.2 . . ?
C35A C34A H34B 108.2 . . ?
H34A C34A H34B 107.4 . . ?
C34A C35A H35A 109.5 . . ?
C34A C35A H35B 109.5 . . ?
H35A C35A H35B 109.5 . . ?
C34A C35A H35C 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
B1 O1B C32B 133.7(7) . . ?
C30B C29B H29D 109.5 . . ?
C30B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C30B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C31B C30B C29B 117.5(12) . . ?
C31B C30B H30C 121.2 . . ?
C29B C30B H30C 121.2 . . ?
C30B C31B C32B 117.6(11) . . ?
C30B C31B H31C 107.9 . . ?
C32B C31B H31C 107.9 . . ?
C30B C31B H31D 107.9 . . ?
C32B C31B H31D 107.9 . . ?
H31C C31B H31D 107.2 . . ?
O1B C32B C33B 110.8(9) . . ?
O1B C32B C31B 106.8(9) . . ?
C33B C32B C31B 109.7(10) . . ?
O1B C32B H32B 109.8 . . ?
C33B C32B H32B 109.8 . . ?
C31B C32B H32B 109.8 . . ?
C32B C33B C34B 122.2(9) . . ?
C32B C33B H33C 106.8 . . ?
C34B C33B H33C 106.8 . . ?
C32B C33B H33D 106.8 . . ?
C34B C33B H33D 106.8 . . ?
H33C C33B H33D 106.6 . . ?
C35B C34B C33B 100.6(9) . . ?
C35B C34B H34C 111.7 . . ?
C33B C34B H34C 111.7 . . ?
C35B C34B H34D 111.7 . . ?
C33B C34B H34D 111.7 . . ?
H34C C34B H34D 109.4 . . ?
C34B C35B H35D 109.5 . . ?
C34B C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C34B C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?

_refine_diff_density_max         1.053
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.106

