# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_jt007_0m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H20 B F15 Te'
_chemical_formula_weight         947.99

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.8721(5)
_cell_length_b                   21.4823(12)
_cell_length_c                   16.2937(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.318(3)
_cell_angle_gamma                90.00
_cell_volume                     3591.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1856
_exptl_absorpt_coefficient_mu    0.939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6682
_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27443
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.63
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6326
_reflns_number_gt                5057
_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)+(0.0208P)²+2.0434P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6326
_refine_ls_number_parameters     532
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0272
_refine_ls_wR_factor_ref         0.0553
_refine_ls_wR_factor_gt          0.0508
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.002
_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 0.746461(16) 0.838854(8) -0.068965(11) 0.01791(6) Uani 1 1 d . . .
F8 F 0.17556(15) 0.81382(9) -0.29158(11) 0.0432(5) Uani 1 1 d . . .
F7 F 0.18161(14) 0.83471(8) -0.12485(11) 0.0350(4) Uani 1 1 d . . .
F6 F 0.38099(13) 0.79412(7) 0.00835(9) 0.0269(4) Uani 1 1 d . . .
F9 F 0.37176(15) 0.74913(8) -0.32028(10) 0.0376(4) Uani 1 1 d . . .
F10 F 0.57223(14) 0.70658(7) -0.18767(9) 0.0264(4) Uani 1 1 d . . .
F15 F 0.48377(15) 0.62162(7) -0.08762(9) 0.0278(4) Uani 1 1 d . . .
F14 F 0.37492(14) 0.52710(7) -0.03382(10) 0.0301(4) Uani 1 1 d . . .
F11 F 0.62103(14) 0.70592(7) 0.19774(9) 0.0247(4) Uani 1 1 d . . .
F12 F 0.51311(15) 0.60983(8) 0.25009(10) 0.0310(4) Uani 1 1 d . . .
F3 F 0.95630(16) 0.47744(8) 0.13431(13) 0.0487(5) Uani 1 1 d . . .
F1 F 0.86326(15) 0.68708(8) 0.17006(10) 0.0311(4) Uani 1 1 d . . .
F2 F 0.96158(16) 0.57713(9) 0.24043(11) 0.0430(5) Uani 1 1 d . . .
F4 F 0.85846(15) 0.49094(8) -0.04001(12) 0.0410(5) Uani 1 1 d . . .
F5 F 0.75703(15) 0.60145(8) -0.11139(10) 0.0311(4) Uani 1 1 d . . .
C17 C 0.9340(2) 0.88242(13) -0.01292(17) 0.0229(6) Uani 1 1 d . . .
H17A H 0.9911 0.8695 -0.0463 0.027 Uiso 1 1 calc R . .
H17B H 0.9230 0.9281 -0.0186 0.027 Uiso 1 1 calc R . .
C18 C 1.0011(2) 0.86622(14) 0.08288(17) 0.0251(6) Uani 1 1 d . . .
H18A H 0.9426 0.8768 0.1163 0.030 Uiso 1 1 calc R . .
H18B H 1.0186 0.8209 0.0887 0.030 Uiso 1 1 calc R . .
C19 C 1.1276(2) 0.90143(13) 0.11968(17) 0.0234(6) Uani 1 1 d . . .
C20 C 1.1338(3) 0.95736(16) 0.1629(2) 0.0417(9) Uani 1 1 d . . .
H20A H 1.0572 0.9741 0.1703 0.050 Uiso 1 1 calc R . .
C21 C 1.2510(3) 0.98927(17) 0.1957(2) 0.0516(10) Uani 1 1 d . . .
H21A H 1.2541 1.0279 0.2247 0.062 Uiso 1 1 calc R . .
C22 C 1.3628(3) 0.96489(17) 0.1861(2) 0.0424(9) Uani 1 1 d . . .
H22A H 1.4434 0.9863 0.2094 0.051 Uiso 1 1 calc R . .
C23 C 1.3574(3) 0.90990(16) 0.1431(2) 0.0373(8) Uani 1 1 d . . .
H23A H 1.4344 0.8932 0.1364 0.045 Uiso 1 1 calc R . .
C24 C 1.2403(3) 0.87815(14) 0.10898(19) 0.0298(7) Uani 1 1 d . . .
H24A H 1.2374 0.8403 0.0782 0.036 Uiso 1 1 calc R . .
C2 C 0.8158(2) 0.74578(12) -0.04138(16) 0.0169(6) Uani 1 1 d . . .
C11 C 0.9298(2) 0.72785(12) -0.06792(16) 0.0177(6) Uani 1 1 d . . .
C16 C 0.9178(3) 0.72619(14) -0.15564(18) 0.0259(7) Uani 1 1 d . . .
H16A H 0.8409 0.7416 -0.1979 0.031 Uiso 1 1 calc R . .
C15 C 1.0175(3) 0.70213(15) -0.1817(2) 0.0337(8) Uani 1 1 d . . .
H15A H 1.0084 0.7010 -0.2417 0.040 Uiso 1 1 calc R . .
C14 C 1.1301(3) 0.67975(14) -0.1205(2) 0.0339(8) Uani 1 1 d . . .
H14A H 1.1973 0.6622 -0.1384 0.041 Uiso 1 1 calc R . .
C13 C 1.1442(3) 0.68306(14) -0.0334(2) 0.0335(8) Uani 1 1 d . . .
H13A H 1.2223 0.6686 0.0087 0.040 Uiso 1 1 calc R . .
C12 C 1.0456(2) 0.70718(13) -0.00658(19) 0.0259(7) Uani 1 1 d . . .
H12A H 1.0568 0.7097 0.0537 0.031 Uiso 1 1 calc R . .
C1 C 0.7469(2) 0.70954(12) -0.00638(15) 0.0156(6) Uani 1 1 d . . .
C31 C 0.4917(2) 0.75111(12) -0.08157(16) 0.0172(6) Uani 1 1 d . . .
C36 C 0.4800(2) 0.73963(13) -0.16799(17) 0.0202(6) Uani 1 1 d . . .
C35 C 0.3765(3) 0.76034(14) -0.23791(17) 0.0251(7) Uani 1 1 d . . .
C33 C 0.2766(3) 0.79309(14) -0.22365(18) 0.0286(7) Uani 1 1 d . . .
C34 C 0.2803(2) 0.80448(13) -0.14021(19) 0.0249(7) Uani 1 1 d . . .
C32 C 0.3858(2) 0.78340(12) -0.07258(16) 0.0187(6) Uani 1 1 d . . .
C37 C 0.5529(2) 0.67164(12) 0.05040(16) 0.0161(6) Uani 1 1 d . . .
C42 C 0.4904(2) 0.62246(13) -0.00355(16) 0.0183(6) Uani 1 1 d . . .
C41 C 0.4351(2) 0.57224(13) 0.02320(17) 0.0211(6) Uani 1 1 d . . .
C40 C 0.4436(2) 0.56708(13) 0.10882(18) 0.0219(6) Uani 1 1 d . . .
C39 C 0.5053(2) 0.61370(13) 0.16544(17) 0.0203(6) Uani 1 1 d . . .
C38 C 0.5587(2) 0.66385(13) 0.13597(16) 0.0180(6) Uani 1 1 d . . .
F13 F 0.39518(15) 0.51747(8) 0.13778(10) 0.0355(4) Uani 1 1 d . . .
C4 C 0.6412(2) 0.79405(12) 0.06685(16) 0.0177(6) Uani 1 1 d . . .
H4A H 0.6244 0.7941 0.1205 0.021 Uiso 1 1 calc R . .
C3 C 0.6880(2) 0.84589(12) 0.04423(15) 0.0168(6) Uani 1 1 d . . .
C25 C 0.7010(2) 0.90877(12) 0.08453(17) 0.0182(6) Uani 1 1 d . . .
C26 C 0.7336(2) 0.91403(13) 0.17473(17) 0.0228(6) Uani 1 1 d . . .
H26A H 0.7503 0.8776 0.2098 0.027 Uiso 1 1 calc R . .
C27 C 0.7418(3) 0.97197(13) 0.21317(19) 0.0291(7) Uani 1 1 d . . .
H27A H 0.7633 0.9751 0.2745 0.035 Uiso 1 1 calc R . .
C28 C 0.7190(3) 1.02534(14) 0.1633(2) 0.0371(8) Uani 1 1 d . . .
H28A H 0.7248 1.0650 0.1900 0.044 Uiso 1 1 calc R . .
C29 C 0.6879(3) 1.02051(14) 0.0742(2) 0.0397(8) Uani 1 1 d . . .
H29A H 0.6725 1.0571 0.0396 0.048 Uiso 1 1 calc R . .
C30 C 0.6789(3) 0.96256(13) 0.03482(18) 0.0287(7) Uani 1 1 d . . .
H30A H 0.6574 0.9598 -0.0265 0.034 Uiso 1 1 calc R . .
C5 C 0.8035(2) 0.64738(12) 0.02728(17) 0.0174(6) Uani 1 1 d . . .
C10 C 0.8058(2) 0.59632(13) -0.02427(18) 0.0220(6) Uani 1 1 d . . .
C9 C 0.8572(2) 0.53977(13) 0.0116(2) 0.0269(7) Uani 1 1 d . . .
C8 C 0.9083(3) 0.53286(14) 0.1004(2) 0.0303(7) Uani 1 1 d . . .
C7 C 0.9102(2) 0.58254(14) 0.15328(19) 0.0271(7) Uani 1 1 d . . .
C6 C 0.8586(2) 0.63863(13) 0.11661(17) 0.0216(6) Uani 1 1 d . . .
B1 B 0.6105(3) 0.73041(15) 0.00944(19) 0.0173(7) 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 C2 2.132(3) . ?
Te1 C3 2.146(2) . ?
Te1 C17 2.153(2) . ?
F8 C33 1.351(3) . ?
F7 C34 1.347(3) . ?
F6 C32 1.357(3) . ?
F9 C35 1.347(3) . ?
F10 C36 1.351(3) . ?
F15 C42 1.348(3) . ?
F14 C41 1.352(3) . ?
F11 C38 1.356(3) . ?
F12 C39 1.356(3) . ?
F3 C8 1.343(3) . ?
F1 C6 1.347(3) . ?
F2 C7 1.348(3) . ?
F4 C9 1.347(3) . ?
F5 C10 1.345(3) . ?
C17 C18 1.528(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.509(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.383(4) . ?
C19 C24 1.387(4) . ?
C20 C21 1.389(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.379(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.365(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.388(4) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C2 C1 1.332(3) . ?
C2 C11 1.492(3) . ?
C11 C16 1.392(4) . ?
C11 C12 1.396(4) . ?
C16 C15 1.388(4) . ?
C16 H16A 0.9500 . ?
C15 C14 1.385(4) . ?
C15 H15A 0.9500 . ?
C14 C13 1.378(4) . ?
C14 H14A 0.9500 . ?
C13 C12 1.385(4) . ?
C13 H13A 0.9500 . ?
C12 H12A 0.9500 . ?
C1 C5 1.496(4) . ?
C1 B1 1.649(4) . ?
C31 C32 1.392(3) . ?
C31 C36 1.393(4) . ?
C31 B1 1.673(4) . ?
C36 C35 1.383(4) . ?
C35 C33 1.377(4) . ?
C33 C34 1.369(4) . ?
C34 C32 1.378(4) . ?
C37 C38 1.385(3) . ?
C37 C42 1.398(4) . ?
C37 B1 1.646(4) . ?
C42 C41 1.375(4) . ?
C41 C40 1.372(4) . ?
C40 F13 1.342(3) . ?
C40 C39 1.376(4) . ?
C39 C38 1.383(4) . ?
C4 C3 1.326(4) . ?
C4 B1 1.628(4) . ?
C4 H4A 0.9500 . ?
C3 C25 1.488(4) . ?
C25 C30 1.386(4) . ?
C25 C26 1.398(4) . ?
C26 C27 1.383(4) . ?
C26 H26A 0.9500 . ?
C27 C28 1.380(4) . ?
C27 H27A 0.9500 . ?
C28 C29 1.381(4) . ?
C28 H28A 0.9500 . ?
C29 C30 1.389(4) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C5 C10 1.387(4) . ?
C5 C6 1.391(4) . ?
C10 C9 1.383(4) . ?
C9 C8 1.375(4) . ?
C8 C7 1.368(4) . ?
C7 C6 1.379(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 C3 93.98(10) . . ?
C2 Te1 C17 95.69(10) . . ?
C3 Te1 C17 96.49(10) . . ?
C18 C17 Te1 113.51(17) . . ?
C18 C17 H17A 108.9 . . ?
Te1 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
Te1 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
C19 C18 C17 110.8(2) . . ?
C19 C18 H18A 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C20 C19 C24 118.8(3) . . ?
C20 C19 C18 121.5(2) . . ?
C24 C19 C18 119.8(3) . . ?
C19 C20 C21 120.6(3) . . ?
C19 C20 H20A 119.7 . . ?
C21 C20 H20A 119.7 . . ?
C22 C21 C20 120.0(3) . . ?
C22 C21 H21A 120.0 . . ?
C20 C21 H21A 120.0 . . ?
C23 C22 C21 119.8(3) . . ?
C23 C22 H22A 120.1 . . ?
C21 C22 H22A 120.1 . . ?
C22 C23 C24 120.6(3) . . ?
C22 C23 H23A 119.7 . . ?
C24 C23 H23A 119.7 . . ?
C19 C24 C23 120.3(3) . . ?
C19 C24 H24A 119.9 . . ?
C23 C24 H24A 119.9 . . ?
C1 C2 C11 127.7(2) . . ?
C1 C2 Te1 115.40(18) . . ?
C11 C2 Te1 116.78(18) . . ?
C16 C11 C12 118.9(2) . . ?
C16 C11 C2 120.0(2) . . ?
C12 C11 C2 120.9(2) . . ?
C15 C16 C11 120.4(3) . . ?
C15 C16 H16A 119.8 . . ?
C11 C16 H16A 119.8 . . ?
C14 C15 C16 120.2(3) . . ?
C14 C15 H15A 119.9 . . ?
C16 C15 H15A 119.9 . . ?
C13 C14 C15 119.6(3) . . ?
C13 C14 H14A 120.2 . . ?
C15 C14 H14A 120.2 . . ?
C14 C13 C12 120.7(3) . . ?
C14 C13 H13A 119.7 . . ?
C12 C13 H13A 119.7 . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 H12A 119.9 . . ?
C11 C12 H12A 119.9 . . ?
C2 C1 C5 117.2(2) . . ?
C2 C1 B1 124.7(2) . . ?
C5 C1 B1 117.8(2) . . ?
C32 C31 C36 113.1(2) . . ?
C32 C31 B1 117.5(2) . . ?
C36 C31 B1 129.3(2) . . ?
F10 C36 C35 116.0(2) . . ?
F10 C36 C31 120.4(2) . . ?
C35 C36 C31 123.5(2) . . ?
F9 C35 C33 119.1(2) . . ?
F9 C35 C36 121.0(3) . . ?
C33 C35 C36 119.8(3) . . ?
F8 C33 C34 120.2(3) . . ?
F8 C33 C35 120.2(3) . . ?
C34 C33 C35 119.6(2) . . ?
F7 C34 C33 120.5(2) . . ?
F7 C34 C32 120.9(2) . . ?
C33 C34 C32 118.6(2) . . ?
F6 C32 C34 115.6(2) . . ?
F6 C32 C31 119.1(2) . . ?
C34 C32 C31 125.3(2) . . ?
C38 C37 C42 113.1(2) . . ?
C38 C37 B1 127.2(2) . . ?
C42 C37 B1 119.7(2) . . ?
F15 C42 C41 115.4(2) . . ?
F15 C42 C37 120.0(2) . . ?
C41 C42 C37 124.5(2) . . ?
F14 C41 C40 119.7(2) . . ?
F14 C41 C42 120.5(2) . . ?
C40 C41 C42 119.8(2) . . ?
F13 C40 C41 121.3(2) . . ?
F13 C40 C39 120.2(2) . . ?
C41 C40 C39 118.5(2) . . ?
F12 C39 C40 119.3(2) . . ?
F12 C39 C38 120.6(2) . . ?
C40 C39 C38 120.1(2) . . ?
F11 C38 C39 115.2(2) . . ?
F11 C38 C37 120.8(2) . . ?
C39 C38 C37 124.0(2) . . ?
C3 C4 B1 124.8(2) . . ?
C3 C4 H4A 117.6 . . ?
B1 C4 H4A 117.6 . . ?
C4 C3 C25 129.0(2) . . ?
C4 C3 Te1 115.44(19) . . ?
C25 C3 Te1 115.56(18) . . ?
C30 C25 C26 118.8(3) . . ?
C30 C25 C3 121.8(2) . . ?
C26 C25 C3 119.4(2) . . ?
C27 C26 C25 120.3(3) . . ?
C27 C26 H26A 119.8 . . ?
C25 C26 H26A 119.8 . . ?
C28 C27 C26 120.6(3) . . ?
C28 C27 H27A 119.7 . . ?
C26 C27 H27A 119.7 . . ?
C27 C28 C29 119.4(3) . . ?
C27 C28 H28A 120.3 . . ?
C29 C28 H28A 120.3 . . ?
C28 C29 C30 120.5(3) . . ?
C28 C29 H29A 119.7 . . ?
C30 C29 H29A 119.7 . . ?
C25 C30 C29 120.4(3) . . ?
C25 C30 H30A 119.8 . . ?
C29 C30 H30A 119.8 . . ?
C10 C5 C6 116.1(2) . . ?
C10 C5 C1 124.9(2) . . ?
C6 C5 C1 119.1(2) . . ?
F5 C10 C9 118.7(2) . . ?
F5 C10 C5 119.6(2) . . ?
C9 C10 C5 121.6(3) . . ?
F4 C9 C8 119.2(3) . . ?
F4 C9 C10 120.4(3) . . ?
C8 C9 C10 120.4(3) . . ?
F3 C8 C7 120.6(3) . . ?
F3 C8 C9 119.7(3) . . ?
C7 C8 C9 119.7(3) . . ?
F2 C7 C8 120.7(3) . . ?
F2 C7 C6 120.0(3) . . ?
C8 C7 C6 119.3(3) . . ?
F1 C6 C7 118.2(2) . . ?
F1 C6 C5 118.9(2) . . ?
C7 C6 C5 122.9(3) . . ?
C4 B1 C37 116.4(2) . . ?
C4 B1 C1 107.1(2) . . ?
C37 B1 C1 109.7(2) . . ?
C4 B1 C31 103.7(2) . . ?
C37 B1 C31 106.1(2) . . ?
C1 B1 C31 113.9(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 Te1 C17 C18 -57.9(2) . . . . ?
C3 Te1 C17 C18 36.7(2) . . . . ?
Te1 C17 C18 C19 -176.29(18) . . . . ?
C17 C18 C19 C20 94.5(3) . . . . ?
C17 C18 C19 C24 -84.3(3) . . . . ?
C24 C19 C20 C21 -0.6(5) . . . . ?
C18 C19 C20 C21 -179.5(3) . . . . ?
C19 C20 C21 C22 -0.7(6) . . . . ?
C20 C21 C22 C23 1.1(6) . . . . ?
C21 C22 C23 C24 -0.2(5) . . . . ?
C20 C19 C24 C23 1.5(4) . . . . ?
C18 C19 C24 C23 -179.6(3) . . . . ?
C22 C23 C24 C19 -1.2(5) . . . . ?
C3 Te1 C2 C1 36.4(2) . . . . ?
C17 Te1 C2 C1 133.4(2) . . . . ?
C3 Te1 C2 C11 -146.97(19) . . . . ?
C17 Te1 C2 C11 -50.03(19) . . . . ?
C1 C2 C11 C16 110.9(3) . . . . ?
Te1 C2 C11 C16 -65.2(3) . . . . ?
C1 C2 C11 C12 -63.3(4) . . . . ?
Te1 C2 C11 C12 120.6(2) . . . . ?
C12 C11 C16 C15 2.5(4) . . . . ?
C2 C11 C16 C15 -171.8(3) . . . . ?
C11 C16 C15 C14 -0.2(4) . . . . ?
C16 C15 C14 C13 -1.8(5) . . . . ?
C15 C14 C13 C12 1.5(5) . . . . ?
C14 C13 C12 C11 0.7(4) . . . . ?
C16 C11 C12 C13 -2.7(4) . . . . ?
C2 C11 C12 C13 171.5(3) . . . . ?
C11 C2 C1 C5 13.5(4) . . . . ?
Te1 C2 C1 C5 -170.36(17) . . . . ?
C11 C2 C1 B1 -171.6(2) . . . . ?
Te1 C2 C1 B1 4.6(3) . . . . ?
C32 C31 C36 F10 -177.3(2) . . . . ?
B1 C31 C36 F10 1.2(4) . . . . ?
C32 C31 C36 C35 2.5(4) . . . . ?
B1 C31 C36 C35 -179.0(3) . . . . ?
F10 C36 C35 F9 -1.8(4) . . . . ?
C31 C36 C35 F9 178.4(2) . . . . ?
F10 C36 C35 C33 178.4(2) . . . . ?
C31 C36 C35 C33 -1.4(4) . . . . ?
F9 C35 C33 F8 -0.2(4) . . . . ?
C36 C35 C33 F8 179.6(2) . . . . ?
F9 C35 C33 C34 179.7(2) . . . . ?
C36 C35 C33 C34 -0.5(4) . . . . ?
F8 C33 C34 F7 2.1(4) . . . . ?
C35 C33 C34 F7 -177.9(2) . . . . ?
F8 C33 C34 C32 -179.1(2) . . . . ?
C35 C33 C34 C32 1.0(4) . . . . ?
F7 C34 C32 F6 1.3(4) . . . . ?
C33 C34 C32 F6 -177.6(2) . . . . ?
F7 C34 C32 C31 179.2(2) . . . . ?
C33 C34 C32 C31 0.3(4) . . . . ?
C36 C31 C32 F6 175.9(2) . . . . ?
B1 C31 C32 F6 -2.8(3) . . . . ?
C36 C31 C32 C34 -2.0(4) . . . . ?
B1 C31 C32 C34 179.3(2) . . . . ?
C38 C37 C42 F15 -176.2(2) . . . . ?
B1 C37 C42 F15 3.6(3) . . . . ?
C38 C37 C42 C41 2.5(4) . . . . ?
B1 C37 C42 C41 -177.7(2) . . . . ?
F15 C42 C41 F14 -2.2(3) . . . . ?
C37 C42 C41 F14 179.1(2) . . . . ?
F15 C42 C41 C40 176.2(2) . . . . ?
C37 C42 C41 C40 -2.5(4) . . . . ?
F14 C41 C40 F13 1.1(4) . . . . ?
C42 C41 C40 F13 -177.3(2) . . . . ?
F14 C41 C40 C39 -180.0(2) . . . . ?
C42 C41 C40 C39 1.6(4) . . . . ?
F13 C40 C39 F12 -1.9(4) . . . . ?
C41 C40 C39 F12 179.1(2) . . . . ?
F13 C40 C39 C38 178.0(2) . . . . ?
C41 C40 C39 C38 -1.0(4) . . . . ?
F12 C39 C38 F11 2.2(3) . . . . ?
C40 C39 C38 F11 -177.7(2) . . . . ?
F12 C39 C38 C37 -179.0(2) . . . . ?
C40 C39 C38 C37 1.1(4) . . . . ?
C42 C37 C38 F11 177.1(2) . . . . ?
B1 C37 C38 F11 -2.7(4) . . . . ?
C42 C37 C38 C39 -1.7(4) . . . . ?
B1 C37 C38 C39 178.5(2) . . . . ?
B1 C4 C3 C25 170.0(2) . . . . ?
B1 C4 C3 Te1 -7.5(3) . . . . ?
C2 Te1 C3 C4 -35.3(2) . . . . ?
C17 Te1 C3 C4 -131.54(19) . . . . ?
C2 Te1 C3 C25 146.81(18) . . . . ?
C17 Te1 C3 C25 50.62(19) . . . . ?
C4 C3 C25 C30 -142.3(3) . . . . ?
Te1 C3 C25 C30 35.2(3) . . . . ?
C4 C3 C25 C26 36.3(4) . . . . ?
Te1 C3 C25 C26 -146.23(19) . . . . ?
C30 C25 C26 C27 0.9(4) . . . . ?
C3 C25 C26 C27 -177.8(2) . . . . ?
C25 C26 C27 C28 -0.6(4) . . . . ?
C26 C27 C28 C29 0.0(5) . . . . ?
C27 C28 C29 C30 0.3(5) . . . . ?
C26 C25 C30 C29 -0.6(4) . . . . ?
C3 C25 C30 C29 178.0(3) . . . . ?
C28 C29 C30 C25 0.0(5) . . . . ?
C2 C1 C5 C10 -75.4(3) . . . . ?
B1 C1 C5 C10 109.3(3) . . . . ?
C2 C1 C5 C6 104.6(3) . . . . ?
B1 C1 C5 C6 -70.7(3) . . . . ?
C6 C5 C10 F5 -178.5(2) . . . . ?
C1 C5 C10 F5 1.5(4) . . . . ?
C6 C5 C10 C9 1.5(4) . . . . ?
C1 C5 C10 C9 -178.5(2) . . . . ?
F5 C10 C9 F4 0.1(4) . . . . ?
C5 C10 C9 F4 -179.9(2) . . . . ?
F5 C10 C9 C8 179.8(2) . . . . ?
C5 C10 C9 C8 -0.2(4) . . . . ?
F4 C9 C8 F3 -1.2(4) . . . . ?
C10 C9 C8 F3 179.1(2) . . . . ?
F4 C9 C8 C7 178.5(2) . . . . ?
C10 C9 C8 C7 -1.1(4) . . . . ?
F3 C8 C7 F2 0.8(4) . . . . ?
C9 C8 C7 F2 -179.0(2) . . . . ?
F3 C8 C7 C6 -179.1(2) . . . . ?
C9 C8 C7 C6 1.1(4) . . . . ?
F2 C7 C6 F1 1.0(4) . . . . ?
C8 C7 C6 F1 -179.1(2) . . . . ?
F2 C7 C6 C5 -179.7(2) . . . . ?
C8 C7 C6 C5 0.2(4) . . . . ?
C10 C5 C6 F1 177.8(2) . . . . ?
C1 C5 C6 F1 -2.2(3) . . . . ?
C10 C5 C6 C7 -1.5(4) . . . . ?
C1 C5 C6 C7 178.5(2) . . . . ?
C3 C4 B1 C37 179.9(2) . . . . ?
C3 C4 B1 C1 56.8(3) . . . . ?
C3 C4 B1 C31 -64.0(3) . . . . ?
C38 C37 B1 C4 -18.1(4) . . . . ?
C42 C37 B1 C4 162.1(2) . . . . ?
C38 C37 B1 C1 103.7(3) . . . . ?
C42 C37 B1 C1 -76.1(3) . . . . ?
C38 C37 B1 C31 -132.9(2) . . . . ?
C42 C37 B1 C31 47.3(3) . . . . ?
C2 C1 B1 C4 -55.1(3) . . . . ?
C5 C1 B1 C4 119.8(2) . . . . ?
C2 C1 B1 C37 177.8(2) . . . . ?
C5 C1 B1 C37 -7.4(3) . . . . ?
C2 C1 B1 C31 59.0(3) . . . . ?
C5 C1 B1 C31 -126.1(2) . . . . ?
C32 C31 B1 C4 -48.6(3) . . . . ?
C36 C31 B1 C4 132.9(3) . . . . ?
C32 C31 B1 C37 74.5(3) . . . . ?
C36 C31 B1 C37 -103.9(3) . . . . ?
C32 C31 B1 C1 -164.7(2) . . . . ?
C36 C31 B1 C1 16.9(4) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.067
_database_code_depnum_ccdc_archive 'CCDC 1029210'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_jt011_0ma

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H14 B F15 I2 Te'
_chemical_formula_weight         1099.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.3384(15)
_cell_length_b                   19.7349(18)
_cell_length_c                   12.5751(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.781(4)
_cell_angle_gamma                90.00
_cell_volume                     3533.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    149(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.074
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2073
_exptl_absorpt_coefficient_mu    2.695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5966
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      149(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49755
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0129
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6211
_reflns_number_gt                5873
_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)+(0.0106P)²+10.3254P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6211
_refine_ls_number_parameters     478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0246
_refine_ls_wR_factor_ref         0.0547
_refine_ls_wR_factor_gt          0.0533
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_restrained_S_all      1.169
_refine_ls_shift/su_max          0.002
_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
I2 I 0.593645(18) 0.733996(13) 0.42932(2) 0.03511(7) Uani 1 1 d . . .
I1 I 0.578109(16) 0.936035(12) 0.090056(18) 0.02788(7) Uani 1 1 d . . .
Te1 Te 0.593705(15) 0.828206(12) 0.264996(17) 0.02143(6) Uani 1 1 d . . .
F5 F 0.63182(14) 1.05203(11) 0.43386(18) 0.0345(5) Uani 1 1 d . . .
F1 F 0.91528(13) 0.96797(11) 0.32818(16) 0.0285(5) Uani 1 1 d . . .
F2 F 1.01049(14) 1.06705(11) 0.43969(18) 0.0343(5) Uani 1 1 d . . .
F3 F 0.91943(18) 1.15631(12) 0.5545(2) 0.0517(7) Uani 1 1 d . . .
F4 F 0.72761(18) 1.14902(12) 0.5479(2) 0.0522(7) Uani 1 1 d . . .
F10 F 0.76002(15) 0.92765(11) -0.03600(15) 0.0316(5) Uani 1 1 d . . .
F9 F 0.84482(17) 0.82416(13) -0.11741(16) 0.0420(6) Uani 1 1 d . . .
F6 F 0.83672(14) 0.83530(11) 0.31247(15) 0.0290(5) Uani 1 1 d . . .
F7 F 0.92684(14) 0.73531(11) 0.22780(17) 0.0324(5) Uani 1 1 d . . .
F8 F 0.93143(16) 0.72676(12) 0.01384(18) 0.0392(5) Uani 1 1 d . . .
F14 F 0.96867(19) 1.11273(15) 0.0524(2) 0.0609(8) Uani 1 1 d . . .
F15 F 0.91661(14) 0.98920(11) 0.09924(17) 0.0348(5) Uani 1 1 d . . .
F13 F 0.8512(3) 1.22002(14) 0.0649(3) 0.0744(9) Uani 1 1 d . . .
F12 F 0.6790(2) 1.20016(13) 0.1318(2) 0.0583(7) Uani 1 1 d . . .
F11 F 0.63069(16) 1.07808(12) 0.19457(19) 0.0392(5) Uani 1 1 d . . .
C15 C 0.4487(2) 0.8558(2) 0.2742(3) 0.0287(8) Uani 1 1 d . . .
H15A H 0.4274 0.8357 0.3394 0.034 Uiso 1 1 calc R . .
H15B H 0.4433 0.9057 0.2792 0.034 Uiso 1 1 calc R . .
C16 C 0.3863(3) 0.8303(2) 0.1752(3) 0.0382(10) Uani 1 1 d . . .
H16A H 0.4094 0.8484 0.1097 0.046 Uiso 1 1 calc R . .
H16B H 0.3887 0.7802 0.1722 0.046 Uiso 1 1 calc R . .
C17 C 0.2860(3) 0.8534(2) 0.1805(3) 0.0383(10) Uani 1 1 d . . .
C18 C 0.2636(3) 0.9217(3) 0.1758(4) 0.0459(11) Uani 1 1 d . . .
H18A H 0.3106 0.9543 0.1662 0.055 Uiso 1 1 calc R . .
C19 C 0.1722(3) 0.9427(3) 0.1851(4) 0.0613(15) Uani 1 1 d . . .
H19A H 0.1566 0.9895 0.1824 0.074 Uiso 1 1 calc R . .
C20 C 0.1043(3) 0.8946(4) 0.1984(4) 0.0731(19) Uani 1 1 d . . .
H20A H 0.0419 0.9086 0.2053 0.088 Uiso 1 1 calc R . .
C21 C 0.1265(3) 0.8270(4) 0.2016(5) 0.0732(19) Uani 1 1 d . . .
H21A H 0.0793 0.7944 0.2105 0.088 Uiso 1 1 calc R . .
C22 C 0.2174(3) 0.8059(3) 0.1921(4) 0.0545(13) Uani 1 1 d . . .
H22A H 0.2323 0.7590 0.1935 0.065 Uiso 1 1 calc R . .
C2 C 0.6658(2) 0.90845(18) 0.3615(3) 0.0213(7) Uani 1 1 d . . .
C9 C 0.6637(2) 0.90314(18) 0.4787(3) 0.0226(7) Uani 1 1 d . . .
C10 C 0.5817(3) 0.9138(2) 0.5259(3) 0.0306(8) Uani 1 1 d . . .
H10A H 0.5244 0.9233 0.4825 0.037 Uiso 1 1 calc R . .
C11 C 0.5839(3) 0.9103(2) 0.6369(3) 0.0381(10) Uani 1 1 d . . .
H11A H 0.5282 0.9182 0.6691 0.046 Uiso 1 1 calc R . .
C12 C 0.6668(3) 0.8954(2) 0.7003(3) 0.0410(10) Uani 1 1 d . . .
H12A H 0.6680 0.8929 0.7759 0.049 Uiso 1 1 calc R . .
C13 C 0.7478(3) 0.8843(2) 0.6537(3) 0.0366(9) Uani 1 1 d . . .
H13A H 0.8047 0.8741 0.6974 0.044 Uiso 1 1 calc R . .
C14 C 0.7468(2) 0.88768(19) 0.5436(3) 0.0276(8) Uani 1 1 d . . .
H14A H 0.8028 0.8795 0.5121 0.033 Uiso 1 1 calc R . .
C1 C 0.7180(2) 0.95079(17) 0.3102(3) 0.0194(7) Uani 1 1 d . . .
C4 C 0.7700(2) 1.00525(17) 0.3778(2) 0.0206(7) Uani 1 1 d . . .
C3 C 0.7259(2) 1.05342(19) 0.4355(3) 0.0258(8) Uani 1 1 d . . .
C5 C 0.7744(3) 1.10381(19) 0.4945(3) 0.0318(9) Uani 1 1 d . . .
C6 C 0.8708(3) 1.10852(19) 0.4968(3) 0.0327(9) Uani 1 1 d . . .
C7 C 0.9167(2) 1.06266(18) 0.4389(3) 0.0253(8) Uani 1 1 d . . .
C8 C 0.8670(2) 1.01237(18) 0.3817(3) 0.0209(7) Uani 1 1 d . . .
B1 B 0.7369(3) 0.9515(2) 0.1851(3) 0.0209(8) Uani 1 1 d . . .
C23 C 0.7909(2) 0.88708(17) 0.1423(3) 0.0197(7) Uani 1 1 d . . .
C28 C 0.7982(2) 0.88007(18) 0.0327(3) 0.0230(7) Uani 1 1 d . . .
C27 C 0.8431(2) 0.82750(19) -0.0109(3) 0.0265(8) Uani 1 1 d . . .
C26 C 0.8864(2) 0.77814(19) 0.0545(3) 0.0267(8) Uani 1 1 d . . .
C25 C 0.8830(2) 0.78257(17) 0.1629(3) 0.0226(7) Uani 1 1 d . . .
C24 C 0.8359(2) 0.83576(18) 0.2046(3) 0.0211(7) Uani 1 1 d . . .
C29 C 0.7684(2) 1.02569(18) 0.1459(3) 0.0231(7) Uani 1 1 d . . .
C34 C 0.7136(3) 1.0834(2) 0.1542(3) 0.0298(8) Uani 1 1 d . . .
C33 C 0.7382(3) 1.1475(2) 0.1251(3) 0.0402(10) Uani 1 1 d . . .
C32 C 0.8248(4) 1.1579(2) 0.0911(4) 0.0462(11) Uani 1 1 d . . .
C31 C 0.8834(3) 1.1037(2) 0.0836(3) 0.0402(10) Uani 1 1 d . . .
C30 C 0.8546(3) 1.03914(19) 0.1093(3) 0.0278(8) 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
I2 Te1 2.7798(4) . ?
I1 B1 2.462(4) . ?
I1 Te1 3.0499(4) . ?
Te1 C15 2.166(3) . ?
Te1 C2 2.180(3) . ?
F5 C3 1.348(4) . ?
F1 C8 1.345(4) . ?
F2 C7 1.346(4) . ?
F3 C6 1.335(4) . ?
F4 C5 1.343(4) . ?
F10 C28 1.348(4) . ?
F9 C27 1.344(4) . ?
F6 C24 1.355(4) . ?
F7 C25 1.346(4) . ?
F8 C26 1.336(4) . ?
F14 C31 1.340(5) . ?
F15 C30 1.343(4) . ?
F13 C32 1.335(5) . ?
F12 C33 1.350(5) . ?
F11 C34 1.350(4) . ?
C15 C16 1.529(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.518(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C22 1.380(6) . ?
C17 C18 1.385(7) . ?
C18 C19 1.393(6) . ?
C18 H18A 0.9500 . ?
C19 C20 1.382(8) . ?
C19 H19A 0.9500 . ?
C20 C21 1.371(9) . ?
C20 H20A 0.9500 . ?
C21 C22 1.387(7) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C2 C1 1.338(5) . ?
C2 C9 1.481(4) . ?
C9 C10 1.393(5) . ?
C9 C14 1.397(5) . ?
C10 C11 1.394(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.383(6) . ?
C11 H11A 0.9500 . ?
C12 C13 1.379(6) . ?
C12 H12A 0.9500 . ?
C13 C14 1.385(5) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C1 C4 1.511(5) . ?
C1 B1 1.627(5) . ?
C4 C3 1.392(5) . ?
C4 C8 1.394(5) . ?
C3 C5 1.378(5) . ?
C5 C6 1.384(5) . ?
C6 C7 1.377(5) . ?
C7 C8 1.374(5) . ?
B1 C23 1.615(5) . ?
B1 C29 1.625(5) . ?
C23 C24 1.391(5) . ?
C23 C28 1.401(5) . ?
C28 C27 1.369(5) . ?
C27 C26 1.375(5) . ?
C26 C25 1.372(5) . ?
C25 C24 1.385(5) . ?
C29 C30 1.394(5) . ?
C29 C34 1.395(5) . ?
C34 C33 1.374(6) . ?
C33 C32 1.376(7) . ?
C32 C31 1.371(7) . ?
C31 C30 1.389(5) . ?

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
B1 I1 Te1 75.62(9) . . ?
C15 Te1 C2 100.53(13) . . ?
C15 Te1 I2 92.50(10) . . ?
C2 Te1 I2 96.53(9) . . ?
C15 Te1 I1 82.78(10) . . ?
C2 Te1 I1 83.35(9) . . ?
I2 Te1 I1 175.162(11) . . ?
C16 C15 Te1 110.3(3) . . ?
C16 C15 H15A 109.6 . . ?
Te1 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
Te1 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
C17 C16 C15 109.3(3) . . ?
C17 C16 H16A 109.8 . . ?
C15 C16 H16A 109.8 . . ?
C17 C16 H16B 109.8 . . ?
C15 C16 H16B 109.8 . . ?
H16A C16 H16B 108.3 . . ?
C22 C17 C18 120.1(4) . . ?
C22 C17 C16 119.5(4) . . ?
C18 C17 C16 120.5(4) . . ?
C17 C18 C19 120.1(5) . . ?
C17 C18 H18A 119.9 . . ?
C19 C18 H18A 119.9 . . ?
C20 C19 C18 119.3(5) . . ?
C20 C19 H19A 120.4 . . ?
C18 C19 H19A 120.4 . . ?
C21 C20 C19 120.5(5) . . ?
C21 C20 H20A 119.8 . . ?
C19 C20 H20A 119.8 . . ?
C20 C21 C22 120.5(5) . . ?
C20 C21 H21A 119.8 . . ?
C22 C21 H21A 119.8 . . ?
C17 C22 C21 119.6(5) . . ?
C17 C22 H22A 120.2 . . ?
C21 C22 H22A 120.2 . . ?
C1 C2 C9 127.0(3) . . ?
C1 C2 Te1 116.2(2) . . ?
C9 C2 Te1 116.0(2) . . ?
C10 C9 C14 119.2(3) . . ?
C10 C9 C2 122.1(3) . . ?
C14 C9 C2 118.7(3) . . ?
C9 C10 C11 120.0(3) . . ?
C9 C10 H10A 120.0 . . ?
C11 C10 H10A 120.0 . . ?
C12 C11 C10 120.2(4) . . ?
C12 C11 H11A 119.9 . . ?
C10 C11 H11A 119.9 . . ?
C13 C12 C11 119.9(3) . . ?
C13 C12 H12A 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C12 C13 C14 120.5(4) . . ?
C12 C13 H13A 119.7 . . ?
C14 C13 H13A 119.7 . . ?
C13 C14 C9 120.1(3) . . ?
C13 C14 H14A 119.9 . . ?
C9 C14 H14A 119.9 . . ?
C2 C1 C4 116.1(3) . . ?
C2 C1 B1 129.7(3) . . ?
C4 C1 B1 114.2(3) . . ?
C3 C4 C8 115.2(3) . . ?
C3 C4 C1 123.7(3) . . ?
C8 C4 C1 121.0(3) . . ?
F5 C3 C5 117.6(3) . . ?
F5 C3 C4 119.6(3) . . ?
C5 C3 C4 122.9(3) . . ?
F4 C5 C3 120.0(3) . . ?
F4 C5 C6 120.1(3) . . ?
C3 C5 C6 119.9(3) . . ?
F3 C6 C7 120.0(3) . . ?
F3 C6 C5 121.0(3) . . ?
C7 C6 C5 118.9(3) . . ?
F2 C7 C8 120.4(3) . . ?
F2 C7 C6 119.5(3) . . ?
C8 C7 C6 120.0(3) . . ?
F1 C8 C7 117.8(3) . . ?
F1 C8 C4 119.1(3) . . ?
C7 C8 C4 123.0(3) . . ?
C23 B1 C29 116.5(3) . . ?
C23 B1 C1 117.1(3) . . ?
C29 B1 C1 112.7(3) . . ?
C23 B1 I1 101.1(2) . . ?
C29 B1 I1 103.8(2) . . ?
C1 B1 I1 102.6(2) . . ?
C24 C23 C28 113.5(3) . . ?
C24 C23 B1 126.5(3) . . ?
C28 C23 B1 120.0(3) . . ?
F10 C28 C27 116.5(3) . . ?
F10 C28 C23 119.3(3) . . ?
C27 C28 C23 124.2(3) . . ?
F9 C27 C28 120.1(3) . . ?
F9 C27 C26 120.1(3) . . ?
C28 C27 C26 119.8(3) . . ?
F8 C26 C25 120.3(3) . . ?
F8 C26 C27 120.9(3) . . ?
C25 C26 C27 118.9(3) . . ?
F7 C25 C26 119.3(3) . . ?
F7 C25 C24 120.6(3) . . ?
C26 C25 C24 120.1(3) . . ?
F6 C24 C25 115.3(3) . . ?
F6 C24 C23 121.2(3) . . ?
C25 C24 C23 123.5(3) . . ?
C30 C29 C34 113.5(3) . . ?
C30 C29 B1 124.1(3) . . ?
C34 C29 B1 122.2(3) . . ?
F11 C34 C33 115.9(4) . . ?
F11 C34 C29 119.5(3) . . ?
C33 C34 C29 124.5(4) . . ?
F12 C33 C34 120.6(4) . . ?
F12 C33 C32 120.1(4) . . ?
C34 C33 C32 119.3(4) . . ?
F13 C32 C31 120.4(4) . . ?
F13 C32 C33 120.4(4) . . ?
C31 C32 C33 119.2(4) . . ?
F14 C31 C32 120.3(4) . . ?
F14 C31 C30 119.8(4) . . ?
C32 C31 C30 119.9(4) . . ?
F15 C30 C31 115.6(3) . . ?
F15 C30 C29 120.9(3) . . ?
C31 C30 C29 123.4(4) . . ?

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
B1 I1 Te1 C15 141.32(14) . . . . ?
B1 I1 Te1 C2 39.77(12) . . . . ?
B1 I1 Te1 I2 128.70(16) . . . . ?
C2 Te1 C15 C16 153.0(3) . . . . ?
I2 Te1 C15 C16 -109.9(3) . . . . ?
I1 Te1 C15 C16 71.1(3) . . . . ?
Te1 C15 C16 C17 -177.0(3) . . . . ?
C15 C16 C17 C22 -113.7(5) . . . . ?
C15 C16 C17 C18 65.1(5) . . . . ?
C22 C17 C18 C19 1.4(7) . . . . ?
C16 C17 C18 C19 -177.4(4) . . . . ?
C17 C18 C19 C20 -0.4(7) . . . . ?
C18 C19 C20 C21 -0.4(8) . . . . ?
C19 C20 C21 C22 0.3(9) . . . . ?
C18 C17 C22 C21 -1.6(7) . . . . ?
C16 C17 C22 C21 177.2(4) . . . . ?
C20 C21 C22 C17 0.8(9) . . . . ?
C15 Te1 C2 C1 -115.8(3) . . . . ?
I2 Te1 C2 C1 150.4(2) . . . . ?
I1 Te1 C2 C1 -34.5(2) . . . . ?
C15 Te1 C2 C9 73.7(3) . . . . ?
I2 Te1 C2 C9 -20.1(2) . . . . ?
I1 Te1 C2 C9 155.0(2) . . . . ?
C1 C2 C9 C10 120.2(4) . . . . ?
Te1 C2 C9 C10 -70.5(4) . . . . ?
C1 C2 C9 C14 -59.1(5) . . . . ?
Te1 C2 C9 C14 110.2(3) . . . . ?
C14 C9 C10 C11 1.4(6) . . . . ?
C2 C9 C10 C11 -178.0(4) . . . . ?
C9 C10 C11 C12 -0.9(7) . . . . ?
C10 C11 C12 C13 0.3(7) . . . . ?
C11 C12 C13 C14 -0.1(7) . . . . ?
C12 C13 C14 C9 0.6(6) . . . . ?
C10 C9 C14 C13 -1.2(6) . . . . ?
C2 C9 C14 C13 178.2(4) . . . . ?
C9 C2 C1 C4 -9.2(5) . . . . ?
Te1 C2 C1 C4 -178.4(2) . . . . ?
C9 C2 C1 B1 169.0(3) . . . . ?
Te1 C2 C1 B1 -0.3(5) . . . . ?
C2 C1 C4 C3 -59.1(4) . . . . ?
B1 C1 C4 C3 122.4(3) . . . . ?
C2 C1 C4 C8 124.3(3) . . . . ?
B1 C1 C4 C8 -54.2(4) . . . . ?
C8 C4 C3 F5 177.9(3) . . . . ?
C1 C4 C3 F5 1.1(5) . . . . ?
C8 C4 C3 C5 -1.4(5) . . . . ?
C1 C4 C3 C5 -178.2(3) . . . . ?
F5 C3 C5 F4 0.3(5) . . . . ?
C4 C3 C5 F4 179.6(3) . . . . ?
F5 C3 C5 C6 -178.5(3) . . . . ?
C4 C3 C5 C6 0.9(6) . . . . ?
F4 C5 C6 F3 2.1(6) . . . . ?
C3 C5 C6 F3 -179.1(4) . . . . ?
F4 C5 C6 C7 -178.2(4) . . . . ?
C3 C5 C6 C7 0.6(6) . . . . ?
F3 C6 C7 F2 -1.0(6) . . . . ?
C5 C6 C7 F2 179.4(3) . . . . ?
F3 C6 C7 C8 178.3(3) . . . . ?
C5 C6 C7 C8 -1.3(6) . . . . ?
F2 C7 C8 F1 0.6(5) . . . . ?
C6 C7 C8 F1 -178.7(3) . . . . ?
F2 C7 C8 C4 180.0(3) . . . . ?
C6 C7 C8 C4 0.7(5) . . . . ?
C3 C4 C8 F1 -180.0(3) . . . . ?
C1 C4 C8 F1 -3.1(5) . . . . ?
C3 C4 C8 C7 0.6(5) . . . . ?
C1 C4 C8 C7 177.5(3) . . . . ?
C2 C1 B1 C23 -63.7(5) . . . . ?
C4 C1 B1 C23 114.5(3) . . . . ?
C2 C1 B1 C29 157.1(3) . . . . ?
C4 C1 B1 C29 -24.8(4) . . . . ?
C2 C1 B1 I1 46.0(4) . . . . ?
C4 C1 B1 I1 -135.8(2) . . . . ?
Te1 I1 B1 C23 74.22(19) . . . . ?
Te1 I1 B1 C29 -164.7(2) . . . . ?
Te1 I1 B1 C1 -47.14(19) . . . . ?
C29 B1 C23 C24 127.1(3) . . . . ?
C1 B1 C23 C24 -10.6(5) . . . . ?
I1 B1 C23 C24 -121.2(3) . . . . ?
C29 B1 C23 C28 -50.9(4) . . . . ?
C1 B1 C23 C28 171.4(3) . . . . ?
I1 B1 C23 C28 60.8(3) . . . . ?
C24 C23 C28 F10 -178.1(3) . . . . ?
B1 C23 C28 F10 0.2(5) . . . . ?
C24 C23 C28 C27 1.4(5) . . . . ?
B1 C23 C28 C27 179.6(3) . . . . ?
F10 C28 C27 F9 -2.0(5) . . . . ?
C23 C28 C27 F9 178.5(3) . . . . ?
F10 C28 C27 C26 177.9(3) . . . . ?
C23 C28 C27 C26 -1.5(5) . . . . ?
F9 C27 C26 F8 0.7(5) . . . . ?
C28 C27 C26 F8 -179.3(3) . . . . ?
F9 C27 C26 C25 -179.5(3) . . . . ?
C28 C27 C26 C25 0.5(5) . . . . ?
F8 C26 C25 F7 1.2(5) . . . . ?
C27 C26 C25 F7 -178.6(3) . . . . ?
F8 C26 C25 C24 -179.7(3) . . . . ?
C27 C26 C25 C24 0.5(5) . . . . ?
F7 C25 C24 F6 -0.9(5) . . . . ?
C26 C25 C24 F6 180.0(3) . . . . ?
F7 C25 C24 C23 178.5(3) . . . . ?
C26 C25 C24 C23 -0.6(5) . . . . ?
C28 C23 C24 F6 179.1(3) . . . . ?
B1 C23 C24 F6 1.0(5) . . . . ?
C28 C23 C24 C25 -0.3(5) . . . . ?
B1 C23 C24 C25 -178.4(3) . . . . ?
C23 B1 C29 C30 -21.5(5) . . . . ?
C1 B1 C29 C30 118.0(3) . . . . ?
I1 B1 C29 C30 -131.7(3) . . . . ?
C23 B1 C29 C34 163.9(3) . . . . ?
C1 B1 C29 C34 -56.6(4) . . . . ?
I1 B1 C29 C34 53.7(4) . . . . ?
C30 C29 C34 F11 -176.1(3) . . . . ?
B1 C29 C34 F11 -1.0(5) . . . . ?
C30 C29 C34 C33 2.9(5) . . . . ?
B1 C29 C34 C33 178.0(3) . . . . ?
F11 C34 C33 F12 -3.6(5) . . . . ?
C29 C34 C33 F12 177.2(3) . . . . ?
F11 C34 C33 C32 175.0(4) . . . . ?
C29 C34 C33 C32 -4.1(6) . . . . ?
F12 C33 C32 F13 0.3(7) . . . . ?
C34 C33 C32 F13 -178.4(4) . . . . ?
F12 C33 C32 C31 -179.2(4) . . . . ?
C34 C33 C32 C31 2.1(6) . . . . ?
F13 C32 C31 F14 1.6(7) . . . . ?
C33 C32 C31 F14 -178.9(4) . . . . ?
F13 C32 C31 C30 -178.9(4) . . . . ?
C33 C32 C31 C30 0.6(7) . . . . ?
F14 C31 C30 F15 -0.8(5) . . . . ?
C32 C31 C30 F15 179.8(4) . . . . ?
F14 C31 C30 C29 177.8(3) . . . . ?
C32 C31 C30 C29 -1.7(6) . . . . ?
C34 C29 C30 F15 178.4(3) . . . . ?
B1 C29 C30 F15 3.4(5) . . . . ?
C34 C29 C30 C31 0.0(5) . . . . ?
B1 C29 C30 C31 -175.0(3) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.948
_refine_diff_density_rms         0.079
_database_code_depnum_ccdc_archive 'CCDC 1029211'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_jt016_0m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H20 B F15 O Te'
_chemical_formula_weight         951.98

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'
O O 0.0106 0.0060 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_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                   10.8865(7)
_cell_length_b                   20.8896(17)
_cell_length_c                   16.4939(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.061(3)
_cell_angle_gamma                90.00
_cell_volume                     3638.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    149(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1864
_exptl_absorpt_coefficient_mu    0.930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7029
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      149(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29204
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6404
_reflns_number_gt                5385
_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)+(0.0202P)²+3.5045P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6404
_refine_ls_number_parameters     532
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0247
_refine_ls_wR_factor_ref         0.0556
_refine_ls_wR_factor_gt          0.0518
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.890482(15) 0.858640(7) 0.616715(10) 0.02500(6) Uani 1 1 d . . .
F1 F 0.73894(13) 0.68133(7) 0.39621(9) 0.0309(3) Uani 1 1 d . . .
F2 F 0.76224(15) 0.55897(8) 0.34973(11) 0.0485(4) Uani 1 1 d . . .
F3 F 0.85692(15) 0.46882(7) 0.46749(13) 0.0535(5) Uani 1 1 d . . .
F4 F 0.93032(14) 0.50249(7) 0.63116(11) 0.0465(4) Uani 1 1 d . . .
F5 F 0.89731(13) 0.62303(7) 0.67841(9) 0.0309(3) Uani 1 1 d . . .
F6 F 0.48551(13) 0.73515(6) 0.36803(8) 0.0275(3) Uani 1 1 d . . .
F7 F 0.34287(13) 0.63432(7) 0.30763(8) 0.0323(3) Uani 1 1 d . . .
F8 F 0.32225(13) 0.53422(7) 0.40584(9) 0.0338(4) Uani 1 1 d . . .
F9 F 0.44655(13) 0.53546(6) 0.57070(9) 0.0304(3) Uani 1 1 d . . .
F10 F 0.59963(12) 0.63336(6) 0.63239(8) 0.0235(3) Uani 1 1 d . . .
F15 F 0.40995(12) 0.80845(6) 0.54335(8) 0.0250(3) Uani 1 1 d . . .
F14 F 0.31653(12) 0.84418(6) 0.67193(9) 0.0307(3) Uani 1 1 d . . .
F13 F 0.45602(14) 0.82736(8) 0.83176(9) 0.0400(4) Uani 1 1 d . . .
F12 F 0.68567(13) 0.77037(7) 0.85990(8) 0.0345(4) Uani 1 1 d . . .
F11 F 0.77882(12) 0.73156(7) 0.73329(8) 0.0272(3) Uani 1 1 d . . .
O1 O 0.63279(13) 0.80264(7) 0.48570(9) 0.0177(3) Uani 1 1 d . . .
C2 C 0.8996(2) 0.75992(11) 0.58734(14) 0.0178(5) Uani 1 1 d . . .
C9 C 1.0322(2) 0.73500(11) 0.60462(14) 0.0182(5) Uani 1 1 d . . .
C10 C 1.1039(2) 0.73239(12) 0.68682(15) 0.0243(5) Uani 1 1 d . . .
H10A H 1.0705 0.7494 0.7304 0.029 Uiso 1 1 calc R . .
C11 C 1.2234(2) 0.70528(12) 0.70581(16) 0.0288(6) Uani 1 1 d . . .
H11A H 1.2710 0.7032 0.7622 0.035 Uiso 1 1 calc R . .
C12 C 1.2735(2) 0.68118(12) 0.64268(18) 0.0314(6) Uani 1 1 d . . .
H12A H 1.3549 0.6618 0.6557 0.038 Uiso 1 1 calc R . .
C13 C 1.2052(2) 0.68540(12) 0.56107(17) 0.0310(6) Uani 1 1 d . . .
H13A H 1.2407 0.6702 0.5175 0.037 Uiso 1 1 calc R . .
C14 C 1.0846(2) 0.71176(12) 0.54177(16) 0.0253(5) Uani 1 1 d . . .
H14A H 1.0376 0.7139 0.4852 0.030 Uiso 1 1 calc R . .
C1 C 0.7950(2) 0.72428(11) 0.56188(13) 0.0172(5) Uani 1 1 d . . .
C3 C 0.8160(2) 0.65615(11) 0.53901(15) 0.0201(5) Uani 1 1 d . . .
C8 C 0.7839(2) 0.63741(12) 0.45560(15) 0.0238(5) Uani 1 1 d . . .
C7 C 0.7963(2) 0.57519(13) 0.43099(17) 0.0324(6) Uani 1 1 d . . .
C6 C 0.8447(2) 0.52980(12) 0.4906(2) 0.0357(7) Uani 1 1 d . . .
C5 C 0.8805(2) 0.54657(12) 0.57310(19) 0.0311(6) Uani 1 1 d . . .
C4 C 0.8645(2) 0.60881(12) 0.59656(16) 0.0241(6) Uani 1 1 d . . .
C41 C 0.6419(2) 0.86111(11) 0.50770(15) 0.0234(5) Uani 1 1 d . . .
H41A H 0.6484 0.8725 0.5643 0.028 Uiso 1 1 calc R . .
C35 C 0.6424(2) 0.91048(11) 0.44537(15) 0.0225(5) Uani 1 1 d . . .
C36 C 0.6304(2) 0.89444(11) 0.36185(15) 0.0237(5) Uani 1 1 d . . .
H36A H 0.6222 0.8509 0.3448 0.028 Uiso 1 1 calc R . .
C37 C 0.6305(2) 0.94230(12) 0.30392(16) 0.0290(6) Uani 1 1 d . . .
H37A H 0.6228 0.9317 0.2469 0.035 Uiso 1 1 calc R . .
C38 C 0.6417(3) 1.00560(13) 0.32894(17) 0.0340(6) Uani 1 1 d . . .
H38A H 0.6421 1.0383 0.2890 0.041 Uiso 1 1 calc R . .
C39 C 0.6524(3) 1.02175(12) 0.41186(17) 0.0341(6) Uani 1 1 d . . .
H39A H 0.6600 1.0654 0.4286 0.041 Uiso 1 1 calc R . .
C40 C 0.6521(3) 0.97446(12) 0.46994(16) 0.0313(6) Uani 1 1 d . . .
H40A H 0.6585 0.9854 0.5267 0.038 Uiso 1 1 calc R . .
C29 C 0.54973(19) 0.68957(10) 0.50395(14) 0.0165(5) Uani 1 1 d . . .
C34 C 0.4811(2) 0.68694(11) 0.42136(14) 0.0188(5) Uani 1 1 d . . .
C33 C 0.4064(2) 0.63515(11) 0.38837(14) 0.0214(5) Uani 1 1 d . . .
C32 C 0.3953(2) 0.58413(11) 0.43815(15) 0.0219(5) Uani 1 1 d . . .
C31 C 0.4590(2) 0.58476(11) 0.52102(15) 0.0206(5) Uani 1 1 d . . .
C30 C 0.53494(19) 0.63629(11) 0.55104(14) 0.0178(5) Uani 1 1 d . . .
C23 C 0.6014(2) 0.77009(10) 0.63122(14) 0.0163(5) Uani 1 1 d . . .
C24 C 0.4829(2) 0.79845(11) 0.62163(14) 0.0183(5) Uani 1 1 d . . .
C25 C 0.4327(2) 0.81755(11) 0.68641(16) 0.0218(5) Uani 1 1 d . . .
C26 C 0.5018(2) 0.80849(12) 0.76700(15) 0.0255(6) Uani 1 1 d . . .
C27 C 0.6182(2) 0.77948(12) 0.78096(14) 0.0236(5) Uani 1 1 d . . .
C28 C 0.6651(2) 0.76075(11) 0.71397(14) 0.0197(5) Uani 1 1 d . . .
C15 C 1.0135(3) 0.88988(13) 0.54031(17) 0.0365(7) Uani 1 1 d . . .
H15A H 1.0262 0.9366 0.5477 0.044 Uiso 1 1 calc R . .
H15B H 1.0970 0.8691 0.5609 0.044 Uiso 1 1 calc R . .
C16 C 0.9675(3) 0.87605(17) 0.44872(18) 0.0469(8) Uani 1 1 d . . .
H16A H 0.8821 0.8948 0.4282 0.056 Uiso 1 1 calc R . .
H16B H 0.9598 0.8291 0.4405 0.056 Uiso 1 1 calc R . .
C17 C 1.0538(2) 0.90223(13) 0.39740(16) 0.0313(6) Uani 1 1 d . . .
C18 C 1.1733(3) 0.87710(14) 0.40490(18) 0.0380(7) Uani 1 1 d . . .
H18A H 1.2020 0.8433 0.4433 0.046 Uiso 1 1 calc R . .
C19 C 1.2513(3) 0.9002(2) 0.3578(2) 0.0587(10) Uani 1 1 d . . .
H19A H 1.3331 0.8821 0.3637 0.070 Uiso 1 1 calc R . .
C20 C 1.2129(4) 0.9490(2) 0.3025(2) 0.0697(12) Uani 1 1 d . . .
H20A H 1.2678 0.9647 0.2703 0.084 Uiso 1 1 calc R . .
C21 C 1.0951(4) 0.97533(15) 0.2933(2) 0.0629(11) Uani 1 1 d . . .
H21A H 1.0680 1.0092 0.2546 0.076 Uiso 1 1 calc R . .
C22 C 1.0153(3) 0.95196(14) 0.34106(18) 0.0460(8) Uani 1 1 d . . .
H22A H 0.9337 0.9703 0.3350 0.055 Uiso 1 1 calc R . .
B1 B 0.6465(2) 0.74674(12) 0.54785(16) 0.0170(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 C2 2.126(2) . ?
Te1 C15 2.151(3) . ?
F1 C8 1.344(3) . ?
F2 C7 1.344(3) . ?
F3 C6 1.346(3) . ?
F4 C5 1.344(3) . ?
F5 C4 1.343(3) . ?
F6 C34 1.346(3) . ?
F7 C33 1.343(3) . ?
F8 C32 1.341(3) . ?
F9 C31 1.343(3) . ?
F10 C30 1.357(2) . ?
F15 C24 1.358(3) . ?
F14 C25 1.349(3) . ?
F13 C26 1.343(3) . ?
F12 C27 1.344(3) . ?
F11 C28 1.347(3) . ?
O1 C41 1.271(3) . ?
O1 B1 1.537(3) . ?
C2 C1 1.340(3) . ?
C2 C9 1.495(3) . ?
C9 C14 1.387(3) . ?
C9 C10 1.391(3) . ?
C10 C11 1.383(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.383(4) . ?
C11 H11A 0.9500 . ?
C12 C13 1.374(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.388(3) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C1 C3 1.504(3) . ?
C1 B1 1.645(3) . ?
C3 C4 1.383(3) . ?
C3 C8 1.391(3) . ?
C8 C7 1.378(3) . ?
C7 C6 1.376(4) . ?
C6 C5 1.366(4) . ?
C5 C4 1.380(3) . ?
C41 C35 1.457(3) . ?
C41 H41A 0.9500 . ?
C35 C36 1.393(3) . ?
C35 C40 1.393(3) . ?
C36 C37 1.383(3) . ?
C36 H36A 0.9500 . ?
C37 C38 1.382(4) . ?
C37 H37A 0.9500 . ?
C38 C39 1.386(4) . ?
C38 H38A 0.9500 . ?
C39 C40 1.377(4) . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9500 . ?
C29 C34 1.386(3) . ?
C29 C30 1.389(3) . ?
C29 B1 1.640(3) . ?
C34 C33 1.383(3) . ?
C33 C32 1.368(3) . ?
C32 C31 1.374(3) . ?
C31 C30 1.374(3) . ?
C23 C28 1.387(3) . ?
C23 C24 1.393(3) . ?
C23 B1 1.643(3) . ?
C24 C25 1.372(3) . ?
C25 C26 1.372(3) . ?
C26 C27 1.372(3) . ?
C27 C28 1.382(3) . ?
C15 C16 1.500(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.512(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.381(4) . ?
C17 C22 1.389(4) . ?
C18 C19 1.371(4) . ?
C18 H18A 0.9500 . ?
C19 C20 1.362(5) . ?
C19 H19A 0.9500 . ?
C20 C21 1.369(6) . ?
C20 H20A 0.9500 . ?
C21 C22 1.396(5) . ?
C21 H21A 0.9500 . ?
C22 H22A 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
C2 Te1 C15 95.19(10) . . ?
C41 O1 B1 123.46(18) . . ?
C1 C2 C9 125.0(2) . . ?
C1 C2 Te1 121.80(16) . . ?
C9 C2 Te1 113.00(15) . . ?
C14 C9 C10 118.7(2) . . ?
C14 C9 C2 122.2(2) . . ?
C10 C9 C2 119.1(2) . . ?
C11 C10 C9 120.7(2) . . ?
C11 C10 H10A 119.6 . . ?
C9 C10 H10A 119.6 . . ?
C10 C11 C12 120.0(2) . . ?
C10 C11 H11A 120.0 . . ?
C12 C11 H11A 120.0 . . ?
C13 C12 C11 119.7(2) . . ?
C13 C12 H12A 120.1 . . ?
C11 C12 H12A 120.1 . . ?
C12 C13 C14 120.5(2) . . ?
C12 C13 H13A 119.8 . . ?
C14 C13 H13A 119.8 . . ?
C9 C14 C13 120.4(2) . . ?
C9 C14 H14A 119.8 . . ?
C13 C14 H14A 119.8 . . ?
C2 C1 C3 115.81(19) . . ?
C2 C1 B1 128.1(2) . . ?
C3 C1 B1 115.98(18) . . ?
C4 C3 C8 116.1(2) . . ?
C4 C3 C1 124.1(2) . . ?
C8 C3 C1 119.8(2) . . ?
F1 C8 C7 118.3(2) . . ?
F1 C8 C3 119.2(2) . . ?
C7 C8 C3 122.5(2) . . ?
F2 C7 C6 120.3(2) . . ?
F2 C7 C8 120.6(3) . . ?
C6 C7 C8 119.2(2) . . ?
F3 C6 C5 120.1(3) . . ?
F3 C6 C7 119.8(3) . . ?
C5 C6 C7 120.1(2) . . ?
F4 C5 C6 120.1(2) . . ?
F4 C5 C4 120.2(3) . . ?
C6 C5 C4 119.7(2) . . ?
F5 C4 C5 118.0(2) . . ?
F5 C4 C3 119.7(2) . . ?
C5 C4 C3 122.3(2) . . ?
O1 C41 C35 119.5(2) . . ?
O1 C41 H41A 120.3 . . ?
C35 C41 H41A 120.3 . . ?
C36 C35 C40 120.0(2) . . ?
C36 C35 C41 120.8(2) . . ?
C40 C35 C41 119.1(2) . . ?
C37 C36 C35 119.6(2) . . ?
C37 C36 H36A 120.2 . . ?
C35 C36 H36A 120.2 . . ?
C38 C37 C36 120.0(2) . . ?
C38 C37 H37A 120.0 . . ?
C36 C37 H37A 120.0 . . ?
C37 C38 C39 120.5(2) . . ?
C37 C38 H38A 119.7 . . ?
C39 C38 H38A 119.7 . . ?
C40 C39 C38 119.9(2) . . ?
C40 C39 H39A 120.1 . . ?
C38 C39 H39A 120.1 . . ?
C39 C40 C35 119.9(2) . . ?
C39 C40 H40A 120.0 . . ?
C35 C40 H40A 120.0 . . ?
C34 C29 C30 114.2(2) . . ?
C34 C29 B1 126.7(2) . . ?
C30 C29 B1 119.07(19) . . ?
F6 C34 C33 116.1(2) . . ?
F6 C34 C29 121.1(2) . . ?
C33 C34 C29 122.9(2) . . ?
F7 C33 C32 119.1(2) . . ?
F7 C33 C34 120.8(2) . . ?
C32 C33 C34 120.1(2) . . ?
F8 C32 C33 119.8(2) . . ?
F8 C32 C31 120.7(2) . . ?
C33 C32 C31 119.5(2) . . ?
F9 C31 C30 121.5(2) . . ?
F9 C31 C32 119.9(2) . . ?
C30 C31 C32 118.7(2) . . ?
F10 C30 C31 116.3(2) . . ?
F10 C30 C29 119.10(19) . . ?
C31 C30 C29 124.6(2) . . ?
C28 C23 C24 113.6(2) . . ?
C28 C23 B1 127.03(19) . . ?
C24 C23 B1 119.22(19) . . ?
F15 C24 C25 116.37(19) . . ?
F15 C24 C23 119.0(2) . . ?
C25 C24 C23 124.6(2) . . ?
F14 C25 C26 119.9(2) . . ?
F14 C25 C24 121.0(2) . . ?
C26 C25 C24 119.0(2) . . ?
F13 C26 C27 120.1(2) . . ?
F13 C26 C25 120.5(2) . . ?
C27 C26 C25 119.4(2) . . ?
F12 C27 C26 119.4(2) . . ?
F12 C27 C28 120.9(2) . . ?
C26 C27 C28 119.8(2) . . ?
F11 C28 C27 115.9(2) . . ?
F11 C28 C23 120.5(2) . . ?
C27 C28 C23 123.6(2) . . ?
C16 C15 Te1 115.38(18) . . ?
C16 C15 H15A 108.4 . . ?
Te1 C15 H15A 108.4 . . ?
C16 C15 H15B 108.4 . . ?
Te1 C15 H15B 108.4 . . ?
H15A C15 H15B 107.5 . . ?
C15 C16 C17 113.2(2) . . ?
C15 C16 H16A 108.9 . . ?
C17 C16 H16A 108.9 . . ?
C15 C16 H16B 108.9 . . ?
C17 C16 H16B 108.9 . . ?
H16A C16 H16B 107.8 . . ?
C18 C17 C22 118.0(3) . . ?
C18 C17 C16 120.9(3) . . ?
C22 C17 C16 121.2(3) . . ?
C19 C18 C17 121.0(3) . . ?
C19 C18 H18A 119.5 . . ?
C17 C18 H18A 119.5 . . ?
C20 C19 C18 120.7(3) . . ?
C20 C19 H19A 119.6 . . ?
C18 C19 H19A 119.6 . . ?
C19 C20 C21 120.2(3) . . ?
C19 C20 H20A 119.9 . . ?
C21 C20 H20A 119.9 . . ?
C20 C21 C22 119.4(3) . . ?
C20 C21 H21A 120.3 . . ?
C22 C21 H21A 120.3 . . ?
C17 C22 C21 120.8(3) . . ?
C17 C22 H22A 119.6 . . ?
C21 C22 H22A 119.6 . . ?
O1 B1 C29 108.12(17) . . ?
O1 B1 C23 109.42(18) . . ?
C29 B1 C23 107.18(18) . . ?
O1 B1 C1 104.06(17) . . ?
C29 B1 C1 111.00(18) . . ?
C23 B1 C1 116.78(18) . . ?

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
C15 Te1 C2 C1 -129.6(2) . . . . ?
C15 Te1 C2 C9 54.87(17) . . . . ?
C1 C2 C9 C14 67.8(3) . . . . ?
Te1 C2 C9 C14 -116.9(2) . . . . ?
C1 C2 C9 C10 -109.4(3) . . . . ?
Te1 C2 C9 C10 65.9(2) . . . . ?
C14 C9 C10 C11 -2.1(3) . . . . ?
C2 C9 C10 C11 175.2(2) . . . . ?
C9 C10 C11 C12 0.9(4) . . . . ?
C10 C11 C12 C13 1.2(4) . . . . ?
C11 C12 C13 C14 -2.1(4) . . . . ?
C10 C9 C14 C13 1.2(4) . . . . ?
C2 C9 C14 C13 -176.0(2) . . . . ?
C12 C13 C14 C9 0.9(4) . . . . ?
C9 C2 C1 C3 -8.2(3) . . . . ?
Te1 C2 C1 C3 176.88(15) . . . . ?
C9 C2 C1 B1 175.3(2) . . . . ?
Te1 C2 C1 B1 0.4(3) . . . . ?
C2 C1 C3 C4 73.2(3) . . . . ?
B1 C1 C3 C4 -109.9(2) . . . . ?
C2 C1 C3 C8 -107.9(2) . . . . ?
B1 C1 C3 C8 69.0(3) . . . . ?
C4 C3 C8 F1 -178.47(19) . . . . ?
C1 C3 C8 F1 2.5(3) . . . . ?
C4 C3 C8 C7 1.5(3) . . . . ?
C1 C3 C8 C7 -177.5(2) . . . . ?
F1 C8 C7 F2 -1.0(3) . . . . ?
C3 C8 C7 F2 179.0(2) . . . . ?
F1 C8 C7 C6 178.6(2) . . . . ?
C3 C8 C7 C6 -1.4(4) . . . . ?
F2 C7 C6 F3 -0.6(4) . . . . ?
C8 C7 C6 F3 179.8(2) . . . . ?
F2 C7 C6 C5 179.3(2) . . . . ?
C8 C7 C6 C5 -0.3(4) . . . . ?
F3 C6 C5 F4 1.3(4) . . . . ?
C7 C6 C5 F4 -178.6(2) . . . . ?
F3 C6 C5 C4 -178.2(2) . . . . ?
C7 C6 C5 C4 1.9(4) . . . . ?
F4 C5 C4 F5 -1.5(3) . . . . ?
C6 C5 C4 F5 178.1(2) . . . . ?
F4 C5 C4 C3 178.7(2) . . . . ?
C6 C5 C4 C3 -1.8(4) . . . . ?
C8 C3 C4 F5 -179.76(19) . . . . ?
C1 C3 C4 F5 -0.8(3) . . . . ?
C8 C3 C4 C5 0.1(3) . . . . ?
C1 C3 C4 C5 179.0(2) . . . . ?
B1 O1 C41 C35 172.85(19) . . . . ?
O1 C41 C35 C36 1.3(3) . . . . ?
O1 C41 C35 C40 179.9(2) . . . . ?
C40 C35 C36 C37 1.1(4) . . . . ?
C41 C35 C36 C37 179.7(2) . . . . ?
C35 C36 C37 C38 -0.3(4) . . . . ?
C36 C37 C38 C39 -0.3(4) . . . . ?
C37 C38 C39 C40 0.1(4) . . . . ?
C38 C39 C40 C35 0.7(4) . . . . ?
C36 C35 C40 C39 -1.3(4) . . . . ?
C41 C35 C40 C39 -179.9(2) . . . . ?
C30 C29 C34 F6 179.83(19) . . . . ?
B1 C29 C34 F6 -2.4(3) . . . . ?
C30 C29 C34 C33 -1.2(3) . . . . ?
B1 C29 C34 C33 176.6(2) . . . . ?
F6 C34 C33 F7 -0.1(3) . . . . ?
C29 C34 C33 F7 -179.1(2) . . . . ?
F6 C34 C33 C32 -179.5(2) . . . . ?
C29 C34 C33 C32 1.6(3) . . . . ?
F7 C33 C32 F8 0.3(3) . . . . ?
C34 C33 C32 F8 179.7(2) . . . . ?
F7 C33 C32 C31 -179.4(2) . . . . ?
C34 C33 C32 C31 0.0(3) . . . . ?
F8 C32 C31 F9 -1.1(3) . . . . ?
C33 C32 C31 F9 178.6(2) . . . . ?
F8 C32 C31 C30 178.7(2) . . . . ?
C33 C32 C31 C30 -1.6(3) . . . . ?
F9 C31 C30 F10 2.3(3) . . . . ?
C32 C31 C30 F10 -177.43(19) . . . . ?
F9 C31 C30 C29 -178.2(2) . . . . ?
C32 C31 C30 C29 2.0(3) . . . . ?
C34 C29 C30 F10 178.87(18) . . . . ?
B1 C29 C30 F10 0.9(3) . . . . ?
C34 C29 C30 C31 -0.6(3) . . . . ?
B1 C29 C30 C31 -178.5(2) . . . . ?
C28 C23 C24 F15 -178.25(19) . . . . ?
B1 C23 C24 F15 -2.7(3) . . . . ?
C28 C23 C24 C25 1.8(3) . . . . ?
B1 C23 C24 C25 177.3(2) . . . . ?
F15 C24 C25 F14 0.6(3) . . . . ?
C23 C24 C25 F14 -179.4(2) . . . . ?
F15 C24 C25 C26 179.8(2) . . . . ?
C23 C24 C25 C26 -0.2(4) . . . . ?
F14 C25 C26 F13 -1.6(3) . . . . ?
C24 C25 C26 F13 179.2(2) . . . . ?
F14 C25 C26 C27 177.9(2) . . . . ?
C24 C25 C26 C27 -1.3(3) . . . . ?
F13 C26 C27 F12 -0.2(4) . . . . ?
C25 C26 C27 F12 -179.7(2) . . . . ?
F13 C26 C27 C28 -179.4(2) . . . . ?
C25 C26 C27 C28 1.1(4) . . . . ?
F12 C27 C28 F11 2.0(3) . . . . ?
C26 C27 C28 F11 -178.8(2) . . . . ?
F12 C27 C28 C23 -178.5(2) . . . . ?
C26 C27 C28 C23 0.6(4) . . . . ?
C24 C23 C28 F11 177.43(19) . . . . ?
B1 C23 C28 F11 2.3(3) . . . . ?
C24 C23 C28 C27 -2.0(3) . . . . ?
B1 C23 C28 C27 -177.1(2) . . . . ?
C2 Te1 C15 C16 61.3(2) . . . . ?
Te1 C15 C16 C17 176.8(2) . . . . ?
C15 C16 C17 C18 68.0(4) . . . . ?
C15 C16 C17 C22 -112.3(3) . . . . ?
C22 C17 C18 C19 -0.4(4) . . . . ?
C16 C17 C18 C19 179.3(3) . . . . ?
C17 C18 C19 C20 0.3(5) . . . . ?
C18 C19 C20 C21 -0.2(5) . . . . ?
C19 C20 C21 C22 0.2(5) . . . . ?
C18 C17 C22 C21 0.4(4) . . . . ?
C16 C17 C22 C21 -179.3(3) . . . . ?
C20 C21 C22 C17 -0.3(5) . . . . ?
C41 O1 B1 C29 145.26(19) . . . . ?
C41 O1 B1 C23 28.8(3) . . . . ?
C41 O1 B1 C1 -96.7(2) . . . . ?
C34 C29 B1 O1 8.9(3) . . . . ?
C30 C29 B1 O1 -173.39(18) . . . . ?
C34 C29 B1 C23 126.7(2) . . . . ?
C30 C29 B1 C23 -55.5(3) . . . . ?
C34 C29 B1 C1 -104.7(2) . . . . ?
C30 C29 B1 C1 73.1(3) . . . . ?
C28 C23 B1 O1 -132.4(2) . . . . ?
C24 C23 B1 O1 52.8(3) . . . . ?
C28 C23 B1 C29 110.6(2) . . . . ?
C24 C23 B1 C29 -64.2(2) . . . . ?
C28 C23 B1 C1 -14.6(3) . . . . ?
C24 C23 B1 C1 170.57(19) . . . . ?
C2 C1 B1 O1 56.1(3) . . . . ?
C3 C1 B1 O1 -120.4(2) . . . . ?
C2 C1 B1 C29 172.2(2) . . . . ?
C3 C1 B1 C29 -4.3(3) . . . . ?
C2 C1 B1 C23 -64.6(3) . . . . ?
C3 C1 B1 C23 118.9(2) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.694
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.056
_database_code_depnum_ccdc_archive 'CCDC 1029212'
