# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_d1492_a_Compound2
_database_code_depnum_ccdc_archive 'CCDC 1033757'
_audit_update_record             
;
2014-11-12 deposited with the CCDC.
2015-02-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H25 B Te'
_chemical_formula_sum            'C34 H25 B Te'
_chemical_formula_weight         571.95

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'
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                   11.3756(11)
_cell_length_b                   12.5651(12)
_cell_length_c                   19.3584(18)
_cell_angle_alpha                82.926(3)
_cell_angle_beta                 75.150(3)
_cell_angle_gamma                77.945(3)
_cell_volume                     2608.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    147(2)
_cell_measurement_reflns_used    9861
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      26.65

_exptl_crystal_description       plate
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_F_000             1144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.161
_shelx_estimated_absorpt_T_min   0.827
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7014
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      147(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube with Bruker Triumph monochromator'
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            71454
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.091
_diffrn_reflns_theta_max         27.536
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12013
_reflns_number_gt                8818
_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       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       APEX2
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_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)+(0.0260P)²+0.3887P] 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         12013
_refine_ls_number_parameters     649
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0290
_refine_ls_wR_factor_ref         0.0595
_refine_ls_wR_factor_gt          0.0536
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      0.993
_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_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
Te1A Te 0.73187(2) 0.62428(2) 0.51983(2) 0.02048(5) Uani 1 1 d . . . . .
C1A C 0.6748(2) 0.47888(19) 0.56615(12) 0.0170(5) Uani 1 1 d . . . . .
C2A C 0.6034(2) 0.46852(18) 0.63384(12) 0.0164(5) Uani 1 1 d . . . . .
C3A C 0.5863(2) 0.67610(18) 0.67172(12) 0.0153(5) Uani 1 1 d . . . . .
C4A C 0.6517(2) 0.71564(19) 0.60794(12) 0.0172(5) Uani 1 1 d . . . . .
C11A C 0.4595(2) 0.53633(18) 0.75994(12) 0.0167(5) Uani 1 1 d . . . . .
C12A C 0.4832(2) 0.54649(19) 0.82604(12) 0.0208(5) Uani 1 1 d . . . . .
H12A H 0.5582 0.5676 0.8271 0.025 Uiso 1 1 calc R U . . .
C13A C 0.3994(2) 0.5264(2) 0.88996(13) 0.0268(6) Uani 1 1 d . . . . .
H13A H 0.4186 0.5315 0.9342 0.032 Uiso 1 1 calc R U . . .
C14A C 0.2881(2) 0.4989(2) 0.88977(13) 0.0254(6) Uani 1 1 d . . . . .
H14A H 0.2303 0.4862 0.9336 0.030 Uiso 1 1 calc R U . . .
C15A C 0.2615(2) 0.4899(2) 0.82481(13) 0.0241(6) Uani 1 1 d . . . . .
H15A H 0.1849 0.4718 0.8240 0.029 Uiso 1 1 calc R U . . .
C16A C 0.3471(2) 0.50744(19) 0.76112(13) 0.0205(5) Uani 1 1 d . . . . .
H16A H 0.3286 0.4995 0.7171 0.025 Uiso 1 1 calc R U . . .
C21A C 0.7211(2) 0.39129(18) 0.51529(12) 0.0176(5) Uani 1 1 d . . . . .
C22A C 0.6609(2) 0.3850(2) 0.46222(14) 0.0290(6) Uani 1 1 d . . . . .
H22A H 0.5888 0.4373 0.4585 0.035 Uiso 1 1 calc R U . . .
C23A C 0.7042(3) 0.3036(2) 0.41469(14) 0.0328(7) Uani 1 1 d . . . . .
H23A H 0.6612 0.2999 0.3792 0.039 Uiso 1 1 calc R U . . .
C24A C 0.8089(2) 0.2287(2) 0.41884(13) 0.0278(6) Uani 1 1 d . . . . .
H24A H 0.8388 0.1730 0.3862 0.033 Uiso 1 1 calc R U . . .
C25A C 0.8705(2) 0.2344(2) 0.47044(14) 0.0279(6) Uani 1 1 d . . . . .
H25A H 0.9433 0.1824 0.4732 0.034 Uiso 1 1 calc R U . . .
C26A C 0.8275(2) 0.3154(2) 0.51872(13) 0.0244(6) Uani 1 1 d . . . . .
H26A H 0.8711 0.3187 0.5540 0.029 Uiso 1 1 calc R U . . .
C31A C 0.5674(2) 0.35938(19) 0.66057(12) 0.0191(5) Uani 1 1 d . . . . .
C32A C 0.4759(2) 0.3249(2) 0.63804(14) 0.0251(6) Uani 1 1 d . . . . .
H32A H 0.4434 0.3660 0.6003 0.030 Uiso 1 1 calc R U . . .
C33A C 0.4310(3) 0.2312(2) 0.66969(15) 0.0340(7) Uani 1 1 d . . . . .
H33A H 0.3668 0.2102 0.6544 0.041 Uiso 1 1 calc R U . . .
C34A C 0.4791(3) 0.1691(2) 0.72278(16) 0.0400(8) Uani 1 1 d . . . . .
H34A H 0.4479 0.1055 0.7446 0.048 Uiso 1 1 calc R U . . .
C35A C 0.5732(3) 0.1996(2) 0.74429(15) 0.0379(7) Uani 1 1 d . . . . .
H35A H 0.6083 0.1556 0.7801 0.045 Uiso 1 1 calc R U . . .
C36A C 0.6168(2) 0.2944(2) 0.71383(13) 0.0280(6) Uani 1 1 d . . . . .
H36A H 0.6809 0.3150 0.7295 0.034 Uiso 1 1 calc R U . . .
C41A C 0.5439(2) 0.75261(18) 0.73071(11) 0.0158(5) Uani 1 1 d . . . . .
C42A C 0.6294(2) 0.7775(2) 0.76358(12) 0.0219(5) Uani 1 1 d . . . . .
H42A H 0.7146 0.7475 0.7471 0.026 Uiso 1 1 calc R U . . .
C43A C 0.5929(2) 0.8448(2) 0.81976(13) 0.0251(6) Uani 1 1 d . . . . .
H43A H 0.6530 0.8610 0.8410 0.030 Uiso 1 1 calc R U . . .
C44A C 0.4696(2) 0.8885(2) 0.84484(13) 0.0252(6) Uani 1 1 d . . . . .
H44A H 0.4443 0.9348 0.8833 0.030 Uiso 1 1 calc R U . . .
C45A C 0.3826(2) 0.86364(19) 0.81300(13) 0.0233(6) Uani 1 1 d . . . . .
H45A H 0.2973 0.8932 0.8300 0.028 Uiso 1 1 calc R U . . .
C46A C 0.4190(2) 0.79662(19) 0.75702(12) 0.0195(5) Uani 1 1 d . . . . .
H46A H 0.3585 0.7802 0.7361 0.023 Uiso 1 1 calc R U . . .
C51A C 0.6699(2) 0.83143(19) 0.59342(12) 0.0198(5) Uani 1 1 d . . . . .
C52A C 0.7810(2) 0.8597(2) 0.59539(13) 0.0276(6) Uani 1 1 d . . . . .
H52A H 0.8489 0.8044 0.6022 0.033 Uiso 1 1 calc R U . . .
C53A C 0.7926(3) 0.9690(2) 0.58738(15) 0.0394(7) Uani 1 1 d . . . . .
H53A H 0.8677 0.9888 0.5895 0.047 Uiso 1 1 calc R U . . .
C54A C 0.6934(3) 1.0486(2) 0.57628(15) 0.0410(8) Uani 1 1 d . . . . .
H54A H 0.7003 1.1233 0.5718 0.049 Uiso 1 1 calc R U . . .
C55A C 0.5850(3) 1.0208(2) 0.57160(14) 0.0363(7) Uani 1 1 d . . . . .
H55A H 0.5186 1.0760 0.5624 0.044 Uiso 1 1 calc R U . . .
C56A C 0.5729(2) 0.9124(2) 0.58028(13) 0.0265(6) Uani 1 1 d . . . . .
H56A H 0.4980 0.8933 0.5772 0.032 Uiso 1 1 calc R U . . .
B1A B 0.5530(2) 0.5605(2) 0.68681(14) 0.0152(6) Uani 1 1 d . . . . .
Te1B Te 0.76495(2) 0.21406(2) 0.98043(2) 0.02045(5) Uani 1 1 d . . . . .
C1B C 0.8459(2) 0.31029(19) 0.89409(12) 0.0171(5) Uani 1 1 d . . . . .
C2B C 0.9090(2) 0.27254(19) 0.82893(12) 0.0167(5) Uani 1 1 d . . . . .
C3B C 0.8947(2) 0.05587(18) 0.86498(12) 0.0167(5) Uani 1 1 d . . . . .
C4B C 0.8233(2) 0.06601(18) 0.93285(12) 0.0169(5) Uani 1 1 d . . . . .
C11B C 1.0271(2) 0.12072(18) 0.73648(12) 0.0171(5) Uani 1 1 d . . . . .
C12B C 1.1448(2) 0.05850(19) 0.73263(13) 0.0216(5) Uani 1 1 d . . . . .
H12B H 1.1692 0.0315 0.7759 0.026 Uiso 1 1 calc R U . . .
C13B C 1.2273(2) 0.0347(2) 0.66817(13) 0.0249(6) Uani 1 1 d . . . . .
H13B H 1.3074 -0.0072 0.6675 0.030 Uiso 1 1 calc R U . . .
C14B C 1.1934(3) 0.0717(2) 0.60472(14) 0.0305(6) Uani 1 1 d . . . . .
H14B H 1.2496 0.0551 0.5602 0.037 Uiso 1 1 calc R U . . .
C15B C 1.0777(3) 0.1328(2) 0.60653(14) 0.0343(7) Uani 1 1 d . . . . .
H15B H 1.0537 0.1580 0.5629 0.041 Uiso 1 1 calc R U . . .
C16B C 0.9951(2) 0.1581(2) 0.67150(13) 0.0269(6) Uani 1 1 d . . . . .
H16B H 0.9158 0.2014 0.6717 0.032 Uiso 1 1 calc R U . . .
C21B C 0.8339(2) 0.42519(18) 0.91139(11) 0.0165(5) Uani 1 1 d . . . . .
C22B C 0.7206(2) 0.49683(19) 0.92021(12) 0.0218(5) Uani 1 1 d . . . . .
H22B H 0.6482 0.4709 0.9197 0.026 Uiso 1 1 calc R U . . .
C23B C 0.7131(2) 0.6057(2) 0.92977(13) 0.0265(6) Uani 1 1 d . . . . .
H23B H 0.6361 0.6547 0.9345 0.032 Uiso 1 1 calc R U . . .
C24B C 0.8175(3) 0.6431(2) 0.93235(13) 0.0273(6) Uani 1 1 d . . . . .
H24B H 0.8129 0.7182 0.9375 0.033 Uiso 1 1 calc R U . . .
C25B C 0.9291(2) 0.5710(2) 0.92749(13) 0.0247(6) Uani 1 1 d . . . . .
H25B H 1.0002 0.5960 0.9314 0.030 Uiso 1 1 calc R U . . .
C26B C 0.9370(2) 0.46270(19) 0.91700(12) 0.0213(5) Uani 1 1 d . . . . .
H26B H 1.0137 0.4136 0.9136 0.026 Uiso 1 1 calc R U . . .
C31B C 0.9530(2) 0.35666(19) 0.77050(12) 0.0165(5) Uani 1 1 d . . . . .
C32B C 0.8683(2) 0.43863(19) 0.74518(12) 0.0206(5) Uani 1 1 d . . . . .
H32B H 0.7825 0.4434 0.7666 0.025 Uiso 1 1 calc R U . . .
C33B C 0.9064(2) 0.5135(2) 0.68944(13) 0.0260(6) Uani 1 1 d . . . . .
H33B H 0.8467 0.5684 0.6729 0.031 Uiso 1 1 calc R U . . .
C34B C 1.0308(2) 0.5087(2) 0.65773(13) 0.0267(6) Uani 1 1 d . . . . .
H34B H 1.0571 0.5599 0.6194 0.032 Uiso 1 1 calc R U . . .
C35B C 1.1168(2) 0.4280(2) 0.68264(13) 0.0227(6) Uani 1 1 d . . . . .
H35B H 1.2026 0.4243 0.6615 0.027 Uiso 1 1 calc R U . . .
C36B C 1.0783(2) 0.35285(19) 0.73817(12) 0.0195(5) Uani 1 1 d . . . . .
H36B H 1.1382 0.2978 0.7545 0.023 Uiso 1 1 calc R U . . .
C41B C 0.9386(2) -0.05674(19) 0.83871(12) 0.0175(5) Uani 1 1 d . . . . .
C42B C 1.0283(2) -0.13041(19) 0.86604(13) 0.0210(5) Uani 1 1 d . . . . .
H42B H 1.0529 -0.1130 0.9060 0.025 Uiso 1 1 calc R U . . .
C43B C 1.0820(2) -0.2287(2) 0.83599(14) 0.0245(6) Uani 1 1 d . . . . .
H43B H 1.1449 -0.2769 0.8544 0.029 Uiso 1 1 calc R U . . .
C44B C 1.0447(2) -0.2568(2) 0.77937(14) 0.0278(6) Uani 1 1 d . . . . .
H44B H 1.0813 -0.3244 0.7589 0.033 Uiso 1 1 calc R U . . .
C45B C 0.9533(2) -0.1857(2) 0.75272(13) 0.0264(6) Uani 1 1 d . . . . .
H45B H 0.9261 -0.2052 0.7143 0.032 Uiso 1 1 calc R U . . .
C46B C 0.9014(2) -0.0863(2) 0.78158(12) 0.0211(5) Uani 1 1 d . . . . .
H46B H 0.8398 -0.0377 0.7623 0.025 Uiso 1 1 calc R U . . .
C51B C 0.7751(2) -0.02381(19) 0.98306(12) 0.0179(5) Uani 1 1 d . . . . .
C52B C 0.8318(2) -0.0734(2) 1.03782(13) 0.0258(6) Uani 1 1 d . . . . .
H52B H 0.9043 -0.0516 1.0425 0.031 Uiso 1 1 calc R U . . .
C53B C 0.7833(3) -0.1543(2) 1.08558(14) 0.0317(7) Uani 1 1 d . . . . .
H53B H 0.8235 -0.1883 1.1222 0.038 Uiso 1 1 calc R U . . .
C54B C 0.6769(3) -0.1852(2) 1.07989(14) 0.0321(7) Uani 1 1 d . . . . .
H54B H 0.6431 -0.2398 1.1130 0.039 Uiso 1 1 calc R U . . .
C55B C 0.6195(2) -0.1369(2) 1.02613(15) 0.0286(6) Uani 1 1 d . . . . .
H55B H 0.5466 -0.1585 1.0220 0.034 Uiso 1 1 calc R U . . .
C56B C 0.6684(2) -0.05674(19) 0.97815(13) 0.0224(5) Uani 1 1 d . . . . .
H56B H 0.6282 -0.0238 0.9413 0.027 Uiso 1 1 calc R U . . .
B1B B 0.9395(2) 0.1505(2) 0.81156(14) 0.0171(6) 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
Te1A C4A 2.075(2) . ?
Te1A C1A 2.087(2) . ?
C1A C2A 1.360(3) . ?
C1A C21A 1.489(3) . ?
C2A C31A 1.506(3) . ?
C2A B1A 1.559(3) . ?
C3A C4A 1.363(3) . ?
C3A C41A 1.502(3) . ?
C3A B1A 1.551(3) . ?
C4A C51A 1.495(3) . ?
C11A C16A 1.394(3) . ?
C11A C12A 1.399(3) . ?
C11A B1A 1.577(3) . ?
C12A C13A 1.387(3) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.381(4) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.389(3) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.387(3) . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
C21A C26A 1.386(3) . ?
C21A C22A 1.391(3) . ?
C22A C23A 1.387(3) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.369(4) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.376(4) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.394(3) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
C31A C32A 1.389(3) . ?
C31A C36A 1.394(3) . ?
C32A C33A 1.391(4) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.370(4) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.380(4) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.392(4) . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
C41A C42A 1.393(3) . ?
C41A C46A 1.398(3) . ?
C42A C43A 1.386(3) . ?
C42A H42A 0.9500 . ?
C43A C44A 1.377(3) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.396(3) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.380(3) . ?
C45A H45A 0.9500 . ?
C46A H46A 0.9500 . ?
C51A C56A 1.388(3) . ?
C51A C52A 1.394(3) . ?
C52A C53A 1.393(4) . ?
C52A H52A 0.9500 . ?
C53A C54A 1.385(4) . ?
C53A H53A 0.9500 . ?
C54A C55A 1.377(4) . ?
C54A H54A 0.9500 . ?
C55A C56A 1.382(4) . ?
C55A H55A 0.9500 . ?
C56A H56A 0.9500 . ?
Te1B C1B 2.069(2) . ?
Te1B C4B 2.084(2) . ?
C1B C2B 1.368(3) . ?
C1B C21B 1.493(3) . ?
C2B C31B 1.511(3) . ?
C2B B1B 1.559(3) . ?
C3B C4B 1.361(3) . ?
C3B C41B 1.504(3) . ?
C3B B1B 1.556(4) . ?
C4B C51B 1.495(3) . ?
C11B C12B 1.391(3) . ?
C11B C16B 1.398(3) . ?
C11B B1B 1.575(3) . ?
C12B C13B 1.379(3) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.379(4) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.372(4) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.391(3) . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
C21B C26B 1.385(3) . ?
C21B C22B 1.393(3) . ?
C22B C23B 1.386(3) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.379(4) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.386(3) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.381(3) . ?
C25B H25B 0.9500 . ?
C26B H26B 0.9500 . ?
C31B C32B 1.390(3) . ?
C31B C36B 1.395(3) . ?
C32B C33B 1.385(3) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.383(4) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.387(3) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.386(3) . ?
C35B H35B 0.9500 . ?
C36B H36B 0.9500 . ?
C41B C42B 1.392(3) . ?
C41B C46B 1.396(3) . ?
C42B C43B 1.384(3) . ?
C42B H42B 0.9500 . ?
C43B C44B 1.380(3) . ?
C43B H43B 0.9500 . ?
C44B C45B 1.385(4) . ?
C44B H44B 0.9500 . ?
C45B C46B 1.384(3) . ?
C45B H45B 0.9500 . ?
C46B H46B 0.9500 . ?
C51B C56B 1.390(3) . ?
C51B C52B 1.396(3) . ?
C52B C53B 1.390(3) . ?
C52B H52B 0.9500 . ?
C53B C54B 1.381(4) . ?
C53B H53B 0.9500 . ?
C54B C55B 1.380(4) . ?
C54B H54B 0.9500 . ?
C55B C56B 1.387(3) . ?
C55B H55B 0.9500 . ?
C56B H56B 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
C4A Te1A C1A 97.08(9) . . ?
C2A C1A C21A 125.7(2) . . ?
C2A C1A Te1A 123.17(17) . . ?
C21A C1A Te1A 111.11(15) . . ?
C1A C2A C31A 117.9(2) . . ?
C1A C2A B1A 125.9(2) . . ?
C31A C2A B1A 116.23(19) . . ?
C4A C3A C41A 116.0(2) . . ?
C4A C3A B1A 125.1(2) . . ?
C41A C3A B1A 118.93(19) . . ?
C3A C4A C51A 123.1(2) . . ?
C3A C4A Te1A 124.13(17) . . ?
C51A C4A Te1A 112.69(15) . . ?
C16A C11A C12A 117.2(2) . . ?
C16A C11A B1A 120.9(2) . . ?
C12A C11A B1A 121.8(2) . . ?
C13A C12A C11A 121.2(2) . . ?
C13A C12A H12A 119.4 . . ?
C11A C12A H12A 119.4 . . ?
C14A C13A C12A 120.5(2) . . ?
C14A C13A H13A 119.7 . . ?
C12A C13A H13A 119.7 . . ?
C13A C14A C15A 119.3(2) . . ?
C13A C14A H14A 120.3 . . ?
C15A C14A H14A 120.3 . . ?
C16A C15A C14A 119.9(2) . . ?
C16A C15A H15A 120.1 . . ?
C14A C15A H15A 120.1 . . ?
C15A C16A C11A 121.8(2) . . ?
C15A C16A H16A 119.1 . . ?
C11A C16A H16A 119.1 . . ?
C26A C21A C22A 118.4(2) . . ?
C26A C21A C1A 120.5(2) . . ?
C22A C21A C1A 121.1(2) . . ?
C23A C22A C21A 121.1(2) . . ?
C23A C22A H22A 119.4 . . ?
C21A C22A H22A 119.4 . . ?
C24A C23A C22A 120.1(2) . . ?
C24A C23A H23A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C23A C24A C25A 119.7(2) . . ?
C23A C24A H24A 120.2 . . ?
C25A C24A H24A 120.2 . . ?
C24A C25A C26A 120.8(2) . . ?
C24A C25A H25A 119.6 . . ?
C26A C25A H25A 119.6 . . ?
C21A C26A C25A 120.0(2) . . ?
C21A C26A H26A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C32A C31A C36A 117.8(2) . . ?
C32A C31A C2A 121.2(2) . . ?
C36A C31A C2A 120.7(2) . . ?
C31A C32A C33A 121.2(3) . . ?
C31A C32A H32A 119.4 . . ?
C33A C32A H32A 119.4 . . ?
C34A C33A C32A 120.3(3) . . ?
C34A C33A H33A 119.8 . . ?
C32A C33A H33A 119.8 . . ?
C33A C34A C35A 119.5(3) . . ?
C33A C34A H34A 120.2 . . ?
C35A C34A H34A 120.2 . . ?
C34A C35A C36A 120.4(3) . . ?
C34A C35A H35A 119.8 . . ?
C36A C35A H35A 119.8 . . ?
C35A C36A C31A 120.7(3) . . ?
C35A C36A H36A 119.7 . . ?
C31A C36A H36A 119.7 . . ?
C42A C41A C46A 117.8(2) . . ?
C42A C41A C3A 120.1(2) . . ?
C46A C41A C3A 122.1(2) . . ?
C43A C42A C41A 121.5(2) . . ?
C43A C42A H42A 119.2 . . ?
C41A C42A H42A 119.2 . . ?
C44A C43A C42A 120.2(2) . . ?
C44A C43A H43A 119.9 . . ?
C42A C43A H43A 119.9 . . ?
C43A C44A C45A 119.1(2) . . ?
C43A C44A H44A 120.5 . . ?
C45A C44A H44A 120.5 . . ?
C46A C45A C44A 120.7(2) . . ?
C46A C45A H45A 119.7 . . ?
C44A C45A H45A 119.7 . . ?
C45A C46A C41A 120.8(2) . . ?
C45A C46A H46A 119.6 . . ?
C41A C46A H46A 119.6 . . ?
C56A C51A C52A 119.6(2) . . ?
C56A C51A C4A 119.4(2) . . ?
C52A C51A C4A 121.0(2) . . ?
C53A C52A C51A 120.0(3) . . ?
C53A C52A H52A 120.0 . . ?
C51A C52A H52A 120.0 . . ?
C54A C53A C52A 119.3(3) . . ?
C54A C53A H53A 120.3 . . ?
C52A C53A H53A 120.3 . . ?
C55A C54A C53A 120.9(3) . . ?
C55A C54A H54A 119.6 . . ?
C53A C54A H54A 119.6 . . ?
C54A C55A C56A 119.9(3) . . ?
C54A C55A H55A 120.1 . . ?
C56A C55A H55A 120.1 . . ?
C55A C56A C51A 120.3(3) . . ?
C55A C56A H56A 119.9 . . ?
C51A C56A H56A 119.9 . . ?
C3A B1A C2A 124.3(2) . . ?
C3A B1A C11A 117.3(2) . . ?
C2A B1A C11A 118.3(2) . . ?
C1B Te1B C4B 97.26(9) . . ?
C2B C1B C21B 123.0(2) . . ?
C2B C1B Te1B 124.18(18) . . ?
C21B C1B Te1B 112.73(15) . . ?
C1B C2B C31B 116.6(2) . . ?
C1B C2B B1B 124.9(2) . . ?
C31B C2B B1B 118.52(19) . . ?
C4B C3B C41B 118.1(2) . . ?
C4B C3B B1B 126.0(2) . . ?
C41B C3B B1B 115.86(19) . . ?
C3B C4B C51B 126.2(2) . . ?
C3B C4B Te1B 123.20(17) . . ?
C51B C4B Te1B 110.62(15) . . ?
C12B C11B C16B 116.9(2) . . ?
C12B C11B B1B 119.9(2) . . ?
C16B C11B B1B 123.1(2) . . ?
C13B C12B C11B 122.2(2) . . ?
C13B C12B H12B 118.9 . . ?
C11B C12B H12B 118.9 . . ?
C14B C13B C12B 119.9(2) . . ?
C14B C13B H13B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C15B C14B C13B 119.4(2) . . ?
C15B C14B H14B 120.3 . . ?
C13B C14B H14B 120.3 . . ?
C14B C15B C16B 120.7(2) . . ?
C14B C15B H15B 119.7 . . ?
C16B C15B H15B 119.7 . . ?
C15B C16B C11B 120.9(2) . . ?
C15B C16B H16B 119.6 . . ?
C11B C16B H16B 119.6 . . ?
C26B C21B C22B 119.1(2) . . ?
C26B C21B C1B 120.0(2) . . ?
C22B C21B C1B 120.9(2) . . ?
C23B C22B C21B 120.3(2) . . ?
C23B C22B H22B 119.9 . . ?
C21B C22B H22B 119.9 . . ?
C24B C23B C22B 120.0(2) . . ?
C24B C23B H23B 120.0 . . ?
C22B C23B H23B 120.0 . . ?
C23B C24B C25B 119.9(2) . . ?
C23B C24B H24B 120.0 . . ?
C25B C24B H24B 120.0 . . ?
C26B C25B C24B 120.0(2) . . ?
C26B C25B H25B 120.0 . . ?
C24B C25B H25B 120.0 . . ?
C25B C26B C21B 120.5(2) . . ?
C25B C26B H26B 119.7 . . ?
C21B C26B H26B 119.7 . . ?
C32B C31B C36B 117.7(2) . . ?
C32B C31B C2B 120.4(2) . . ?
C36B C31B C2B 121.8(2) . . ?
C33B C32B C31B 121.4(2) . . ?
C33B C32B H32B 119.3 . . ?
C31B C32B H32B 119.3 . . ?
C34B C33B C32B 120.4(2) . . ?
C34B C33B H33B 119.8 . . ?
C32B C33B H33B 119.8 . . ?
C33B C34B C35B 119.0(2) . . ?
C33B C34B H34B 120.5 . . ?
C35B C34B H34B 120.5 . . ?
C36B C35B C34B 120.4(2) . . ?
C36B C35B H35B 119.8 . . ?
C34B C35B H35B 119.8 . . ?
C35B C36B C31B 121.1(2) . . ?
C35B C36B H36B 119.4 . . ?
C31B C36B H36B 119.4 . . ?
C42B C41B C46B 118.1(2) . . ?
C42B C41B C3B 120.2(2) . . ?
C46B C41B C3B 121.4(2) . . ?
C43B C42B C41B 121.1(2) . . ?
C43B C42B H42B 119.5 . . ?
C41B C42B H42B 119.5 . . ?
C44B C43B C42B 120.2(2) . . ?
C44B C43B H43B 119.9 . . ?
C42B C43B H43B 119.9 . . ?
C43B C44B C45B 119.4(2) . . ?
C43B C44B H44B 120.3 . . ?
C45B C44B H44B 120.3 . . ?
C46B C45B C44B 120.5(2) . . ?
C46B C45B H45B 119.8 . . ?
C44B C45B H45B 119.8 . . ?
C45B C46B C41B 120.7(2) . . ?
C45B C46B H46B 119.7 . . ?
C41B C46B H46B 119.7 . . ?
C56B C51B C52B 118.2(2) . . ?
C56B C51B C4B 120.3(2) . . ?
C52B C51B C4B 121.5(2) . . ?
C53B C52B C51B 120.8(2) . . ?
C53B C52B H52B 119.6 . . ?
C51B C52B H52B 119.6 . . ?
C54B C53B C52B 120.0(3) . . ?
C54B C53B H53B 120.0 . . ?
C52B C53B H53B 120.0 . . ?
C53B C54B C55B 119.9(2) . . ?
C53B C54B H54B 120.0 . . ?
C55B C54B H54B 120.0 . . ?
C54B C55B C56B 120.1(2) . . ?
C54B C55B H55B 120.0 . . ?
C56B C55B H55B 120.0 . . ?
C55B C56B C51B 121.1(2) . . ?
C55B C56B H56B 119.5 . . ?
C51B C56B H56B 119.5 . . ?
C3B B1B C2B 124.3(2) . . ?
C3B B1B C11B 118.1(2) . . ?
C2B B1B C11B 117.5(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
C21A C1A C2A C31A 0.1(3) . . . . ?
Te1A C1A C2A C31A 179.30(16) . . . . ?
C21A C1A C2A B1A -178.9(2) . . . . ?
Te1A C1A C2A B1A 0.3(3) . . . . ?
C41A C3A C4A C51A -6.5(3) . . . . ?
B1A C3A C4A C51A 173.1(2) . . . . ?
C41A C3A C4A Te1A 175.48(15) . . . . ?
B1A C3A C4A Te1A -4.9(3) . . . . ?
C16A C11A C12A C13A 1.3(3) . . . . ?
B1A C11A C12A C13A 179.1(2) . . . . ?
C11A C12A C13A C14A -2.0(4) . . . . ?
C12A C13A C14A C15A 1.0(4) . . . . ?
C13A C14A C15A C16A 0.7(4) . . . . ?
C14A C15A C16A C11A -1.3(4) . . . . ?
C12A C11A C16A C15A 0.4(3) . . . . ?
B1A C11A C16A C15A -177.5(2) . . . . ?
C2A C1A C21A C26A -83.3(3) . . . . ?
Te1A C1A C21A C26A 97.4(2) . . . . ?
C2A C1A C21A C22A 98.3(3) . . . . ?
Te1A C1A C21A C22A -81.0(2) . . . . ?
C26A C21A C22A C23A 1.4(4) . . . . ?
C1A C21A C22A C23A 179.8(2) . . . . ?
C21A C22A C23A C24A -0.9(4) . . . . ?
C22A C23A C24A C25A 0.2(4) . . . . ?
C23A C24A C25A C26A 0.2(4) . . . . ?
C22A C21A C26A C25A -1.0(4) . . . . ?
C1A C21A C26A C25A -179.4(2) . . . . ?
C24A C25A C26A C21A 0.3(4) . . . . ?
C1A C2A C31A C32A -75.9(3) . . . . ?
B1A C2A C31A C32A 103.2(3) . . . . ?
C1A C2A C31A C36A 110.2(3) . . . . ?
B1A C2A C31A C36A -70.7(3) . . . . ?
C36A C31A C32A C33A 2.8(3) . . . . ?
C2A C31A C32A C33A -171.3(2) . . . . ?
C31A C32A C33A C34A -1.8(4) . . . . ?
C32A C33A C34A C35A -0.5(4) . . . . ?
C33A C34A C35A C36A 1.8(4) . . . . ?
C34A C35A C36A C31A -0.8(4) . . . . ?
C32A C31A C36A C35A -1.5(4) . . . . ?
C2A C31A C36A C35A 172.6(2) . . . . ?
C4A C3A C41A C42A -71.7(3) . . . . ?
B1A C3A C41A C42A 108.6(2) . . . . ?
C4A C3A C41A C46A 111.6(3) . . . . ?
B1A C3A C41A C46A -68.0(3) . . . . ?
C46A C41A C42A C43A -1.0(3) . . . . ?
C3A C41A C42A C43A -177.8(2) . . . . ?
C41A C42A C43A C44A 0.5(4) . . . . ?
C42A C43A C44A C45A 0.1(4) . . . . ?
C43A C44A C45A C46A -0.2(4) . . . . ?
C44A C45A C46A C41A -0.3(4) . . . . ?
C42A C41A C46A C45A 0.9(3) . . . . ?
C3A C41A C46A C45A 177.7(2) . . . . ?
C3A C4A C51A C56A -76.0(3) . . . . ?
Te1A C4A C51A C56A 102.3(2) . . . . ?
C3A C4A C51A C52A 101.7(3) . . . . ?
Te1A C4A C51A C52A -80.0(2) . . . . ?
C56A C51A C52A C53A 2.8(4) . . . . ?
C4A C51A C52A C53A -174.9(2) . . . . ?
C51A C52A C53A C54A -1.1(4) . . . . ?
C52A C53A C54A C55A -1.4(4) . . . . ?
C53A C54A C55A C56A 2.1(4) . . . . ?
C54A C55A C56A C51A -0.3(4) . . . . ?
C52A C51A C56A C55A -2.2(4) . . . . ?
C4A C51A C56A C55A 175.6(2) . . . . ?
C4A C3A B1A C2A 7.8(4) . . . . ?
C41A C3A B1A C2A -172.6(2) . . . . ?
C4A C3A B1A C11A -170.7(2) . . . . ?
C41A C3A B1A C11A 8.9(3) . . . . ?
C1A C2A B1A C3A -5.2(4) . . . . ?
C31A C2A B1A C3A 175.8(2) . . . . ?
C1A C2A B1A C11A 173.3(2) . . . . ?
C31A C2A B1A C11A -5.7(3) . . . . ?
C16A C11A B1A C3A 119.4(2) . . . . ?
C12A C11A B1A C3A -58.3(3) . . . . ?
C16A C11A B1A C2A -59.2(3) . . . . ?
C12A C11A B1A C2A 123.0(2) . . . . ?
C21B C1B C2B C31B -7.9(3) . . . . ?
Te1B C1B C2B C31B 175.30(15) . . . . ?
C21B C1B C2B B1B 171.2(2) . . . . ?
Te1B C1B C2B B1B -5.5(3) . . . . ?
C41B C3B C4B C51B -5.0(3) . . . . ?
B1B C3B C4B C51B 176.9(2) . . . . ?
C41B C3B C4B Te1B 175.48(15) . . . . ?
B1B C3B C4B Te1B -2.6(3) . . . . ?
C16B C11B C12B C13B 0.4(4) . . . . ?
B1B C11B C12B C13B -176.8(2) . . . . ?
C11B C12B C13B C14B -0.9(4) . . . . ?
C12B C13B C14B C15B 0.4(4) . . . . ?
C13B C14B C15B C16B 0.4(4) . . . . ?
C14B C15B C16B C11B -1.0(4) . . . . ?
C12B C11B C16B C15B 0.5(4) . . . . ?
B1B C11B C16B C15B 177.6(2) . . . . ?
C2B C1B C21B C26B -68.1(3) . . . . ?
Te1B C1B C21B C26B 109.0(2) . . . . ?
C2B C1B C21B C22B 110.2(3) . . . . ?
Te1B C1B C21B C22B -72.8(2) . . . . ?
C26B C21B C22B C23B 4.2(3) . . . . ?
C1B C21B C22B C23B -174.1(2) . . . . ?
C21B C22B C23B C24B -1.6(4) . . . . ?
C22B C23B C24B C25B -1.9(4) . . . . ?
C23B C24B C25B C26B 2.7(4) . . . . ?
C24B C25B C26B C21B -0.1(4) . . . . ?
C22B C21B C26B C25B -3.3(3) . . . . ?
C1B C21B C26B C25B 175.0(2) . . . . ?
C1B C2B C31B C32B -63.5(3) . . . . ?
B1B C2B C31B C32B 117.2(2) . . . . ?
C1B C2B C31B C36B 119.1(2) . . . . ?
B1B C2B C31B C36B -60.2(3) . . . . ?
C36B C31B C32B C33B 0.5(3) . . . . ?
C2B C31B C32B C33B -177.0(2) . . . . ?
C31B C32B C33B C34B -0.4(4) . . . . ?
C32B C33B C34B C35B -0.1(4) . . . . ?
C33B C34B C35B C36B 0.5(4) . . . . ?
C34B C35B C36B C31B -0.3(4) . . . . ?
C32B C31B C36B C35B -0.2(3) . . . . ?
C2B C31B C36B C35B 177.3(2) . . . . ?
C4B C3B C41B C42B -70.9(3) . . . . ?
B1B C3B C41B C42B 107.4(2) . . . . ?
C4B C3B C41B C46B 116.1(3) . . . . ?
B1B C3B C41B C46B -65.7(3) . . . . ?
C46B C41B C42B C43B 2.1(3) . . . . ?
C3B C41B C42B C43B -171.2(2) . . . . ?
C41B C42B C43B C44B -2.0(4) . . . . ?
C42B C43B C44B C45B 0.3(4) . . . . ?
C43B C44B C45B C46B 1.2(4) . . . . ?
C44B C45B C46B C41B -1.0(4) . . . . ?
C42B C41B C46B C45B -0.6(3) . . . . ?
C3B C41B C46B C45B 172.6(2) . . . . ?
C3B C4B C51B C56B -82.4(3) . . . . ?
Te1B C4B C51B C56B 97.1(2) . . . . ?
C3B C4B C51B C52B 100.5(3) . . . . ?
Te1B C4B C51B C52B -79.9(2) . . . . ?
C56B C51B C52B C53B 0.7(4) . . . . ?
C4B C51B C52B C53B 177.8(2) . . . . ?
C51B C52B C53B C54B -1.0(4) . . . . ?
C52B C53B C54B C55B 0.9(4) . . . . ?
C53B C54B C55B C56B -0.4(4) . . . . ?
C54B C55B C56B C51B 0.1(4) . . . . ?
C52B C51B C56B C55B -0.2(3) . . . . ?
C4B C51B C56B C55B -177.4(2) . . . . ?
C4B C3B B1B C2B 0.5(4) . . . . ?
C41B C3B B1B C2B -177.6(2) . . . . ?
C4B C3B B1B C11B 177.1(2) . . . . ?
C41B C3B B1B C11B -1.0(3) . . . . ?
C1B C2B B1B C3B 4.0(4) . . . . ?
C31B C2B B1B C3B -176.8(2) . . . . ?
C1B C2B B1B C11B -172.6(2) . . . . ?
C31B C2B B1B C11B 6.6(3) . . . . ?
C12B C11B B1B C3B -64.8(3) . . . . ?
C16B C11B B1B C3B 118.3(3) . . . . ?
C12B C11B B1B C2B 112.1(2) . . . . ?
C16B C11B B1B C2B -64.9(3) . . . . ?

_refine_diff_density_max         0.498
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.080

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_jt004_0m_compound_4
_database_code_depnum_ccdc_archive 'CCDC 1033758'
_audit_update_record             
;
2014-11-12 deposited with the CCDC.
2015-02-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H20 B2 F30 Te2'
_chemical_formula_weight         1683.66

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'
Te Te -0.5308 1.6751 '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'
B B 0.0013 0.0007 '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'

_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                   12.4545(5)
_cell_length_b                   13.2182(6)
_cell_length_c                   20.2994(8)
_cell_angle_alpha                74.416(2)
_cell_angle_beta                 73.514(2)
_cell_angle_gamma                81.701(2)
_cell_volume                     3078.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9975
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      27.40

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.816
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1624
_exptl_absorpt_coefficient_mu    1.083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6850
_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            51387
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_sigmaI/netI    0.0746
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_max         27.52
_reflns_number_total             14024
_reflns_number_gt                9093
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0209P)²+1.0319P] 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         14024
_refine_ls_number_parameters     919
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.0684
_refine_ls_wR_factor_gt          0.0589
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_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
Te1A Te 0.667109(17) 0.71092(2) -0.150961(11) 0.03134(7) Uani 1 1 d . . .
Te1B Te -0.073202(17) 0.679799(19) 0.639328(10) 0.02782(7) Uani 1 1 d . . .
C4A C 0.5347(2) 0.7196(3) -0.06332(16) 0.0254(8) Uani 1 1 d . . .
C51A C 0.4235(2) 0.7173(3) -0.07738(15) 0.0253(8) Uani 1 1 d . . .
C52A C 0.3693(3) 0.6252(3) -0.05783(17) 0.0323(8) Uani 1 1 d . . .
H52A H 0.4020 0.5616 -0.0340 0.039 Uiso 1 1 calc R . .
C53A C 0.2672(3) 0.6259(3) -0.07302(18) 0.0364(9) Uani 1 1 d . . .
H53A H 0.2298 0.5628 -0.0587 0.044 Uiso 1 1 calc R . .
C54A C 0.2200(3) 0.7167(3) -0.10838(18) 0.0357(9) Uani 1 1 d . . .
H54A H 0.1503 0.7164 -0.1188 0.043 Uiso 1 1 calc R . .
C55A C 0.2737(3) 0.8084(3) -0.12888(18) 0.0375(9) Uani 1 1 d . . .
H55A H 0.2412 0.8714 -0.1536 0.045 Uiso 1 1 calc R . .
C3A C 0.5500(2) 0.7288(2) -0.00100(15) 0.0224(7) Uani 1 1 d . . .
B1A B 0.6613(3) 0.7429(3) 0.01184(17) 0.0201(8) Uani 1 1 d . . .
C2A C 0.7760(2) 0.7445(2) -0.04293(14) 0.0194(7) Uani 1 1 d . . .
C1A C 0.7946(2) 0.7274(2) -0.10876(15) 0.0209(7) Uani 1 1 d . . .
C21A C 0.9078(2) 0.7132(2) -0.15788(14) 0.0197(7) Uani 1 1 d . . .
C22A C 0.9601(3) 0.6127(3) -0.15288(16) 0.0291(8) Uani 1 1 d . . .
H22A H 0.9242 0.5551 -0.1185 0.035 Uiso 1 1 calc R . .
C23A C 1.0644(3) 0.5954(3) -0.19751(17) 0.0329(9) Uani 1 1 d . . .
H23A H 1.0997 0.5262 -0.1937 0.039 Uiso 1 1 calc R . .
C24A C 1.1172(3) 0.6788(3) -0.24751(16) 0.0289(8) Uani 1 1 d . . .
H24A H 1.1890 0.6672 -0.2779 0.035 Uiso 1 1 calc R . .
C25A C 1.0651(3) 0.7788(3) -0.25296(16) 0.0309(8) Uani 1 1 d . . .
H25A H 1.1012 0.8362 -0.2874 0.037 Uiso 1 1 calc R . .
C26A C 0.9605(3) 0.7964(3) -0.20881(16) 0.0276(8) Uani 1 1 d . . .
H26A H 0.9249 0.8656 -0.2134 0.033 Uiso 1 1 calc R . .
C31A C 0.8771(2) 0.7655(2) -0.02313(14) 0.0188(7) Uani 1 1 d . . .
C32A C 0.9234(2) 0.6936(2) 0.02691(15) 0.0202(7) Uani 1 1 d . . .
C33A C 1.0116(3) 0.7150(3) 0.04809(15) 0.0233(7) Uani 1 1 d . . .
F2A F 1.05360(16) 0.64322(15) 0.09727(9) 0.0385(5) Uani 1 1 d . . .
C34A C 1.0576(2) 0.8102(3) 0.01839(15) 0.0228(7) Uani 1 1 d . . .
C35A C 1.0158(2) 0.8826(2) -0.03210(15) 0.0203(7) Uani 1 1 d . . .
C36A C 0.9261(2) 0.8601(2) -0.05157(14) 0.0189(7) Uani 1 1 d . . .
F5A F 0.88460(13) 0.93541(13) -0.09923(8) 0.0270(4) Uani 1 1 d . . .
F4A F 1.06200(14) 0.97524(14) -0.06268(9) 0.0298(4) Uani 1 1 d . . .
F3A F 1.14343(15) 0.83198(15) 0.03845(9) 0.0379(5) Uani 1 1 d . . .
F1A F 0.88143(15) 0.59816(14) 0.05656(9) 0.0331(5) Uani 1 1 d . . .
C11A C 0.6590(2) 0.7539(3) 0.08893(15) 0.0212(7) Uani 1 1 d . . .
C16A C 0.6751(2) 0.8462(3) 0.10285(16) 0.0253(8) Uani 1 1 d . . .
C15A C 0.6719(3) 0.8534(3) 0.17008(18) 0.0327(9) Uani 1 1 d . . .
C14A C 0.6548(3) 0.7663(3) 0.22498(16) 0.0344(9) Uani 1 1 d . . .
C13A C 0.6400(3) 0.6726(3) 0.21393(16) 0.0339(9) Uani 1 1 d . . .
C12A C 0.6414(2) 0.6684(3) 0.14652(16) 0.0255(8) Uani 1 1 d . . .
F6A F 0.62590(16) 0.57461(15) 0.13669(9) 0.0386(5) Uani 1 1 d . . .
F7A F 0.62512(18) 0.58585(18) 0.26728(10) 0.0554(6) Uani 1 1 d . . .
F8A F 0.65274(17) 0.77261(19) 0.29052(9) 0.0578(7) Uani 1 1 d . . .
F9A F 0.68593(18) 0.94523(17) 0.18215(11) 0.0553(6) Uani 1 1 d . . .
F10A F 0.69434(16) 0.93355(15) 0.05009(10) 0.0398(5) Uani 1 1 d . . .
C46A C 0.4021(3) 0.8262(3) 0.07713(17) 0.0311(8) Uani 1 1 d . . .
F15A F 0.45404(17) 0.91431(16) 0.04193(11) 0.0487(6) Uani 1 1 d . . .
F14A F 0.2699(2) 0.9241(2) 0.14972(12) 0.0759(8) Uani 1 1 d . . .
C45A C 0.3075(3) 0.8325(4) 0.1325(2) 0.0470(11) Uani 1 1 d . . .
C44A C 0.2540(3) 0.7430(4) 0.16863(19) 0.0509(12) Uani 1 1 d . . .
F12A F 0.23927(17) 0.5622(2) 0.18881(11) 0.0724(8) Uani 1 1 d . . .
C42A C 0.3878(3) 0.6452(3) 0.09798(17) 0.0331(9) Uani 1 1 d . . .
F11A F 0.42634(16) 0.55012(17) 0.08447(10) 0.0467(5) Uani 1 1 d . . .
F13A F 0.16137(17) 0.7489(2) 0.22278(11) 0.0859(9) Uani 1 1 d . . .
C4B C 0.0539(2) 0.7238(2) 0.54828(15) 0.0205(7) Uani 1 1 d . . .
C3B C 0.0355(2) 0.7602(2) 0.48254(15) 0.0197(7) Uani 1 1 d . . .
B1B B -0.0773(3) 0.7681(3) 0.46546(17) 0.0189(8) Uani 1 1 d . . .
C2B C -0.1905(2) 0.7522(2) 0.52071(15) 0.0191(7) Uani 1 1 d . . .
C1B C -0.2047(2) 0.7163(2) 0.59200(15) 0.0204(7) Uani 1 1 d . . .
C21B C -0.3159(2) 0.6989(3) 0.64486(14) 0.0217(7) Uani 1 1 d . . .
C26B C -0.3430(3) 0.5978(3) 0.68372(15) 0.0281(8) Uani 1 1 d . . .
H26B H -0.2914 0.5392 0.6760 0.034 Uiso 1 1 calc R . .
C25B C -0.4449(3) 0.5823(3) 0.73364(16) 0.0352(9) Uani 1 1 d . . .
H25B H -0.4633 0.5130 0.7597 0.042 Uiso 1 1 calc R . .
C24B C -0.5198(3) 0.6667(3) 0.74573(16) 0.0376(10) Uani 1 1 d . . .
H24B H -0.5897 0.6556 0.7800 0.045 Uiso 1 1 calc R . .
C23B C -0.4936(3) 0.7676(3) 0.70809(17) 0.0357(9) Uani 1 1 d . . .
H23B H -0.5449 0.8259 0.7170 0.043 Uiso 1 1 calc R . .
C22B C -0.3922(3) 0.7836(3) 0.65736(16) 0.0288(8) Uani 1 1 d . . .
H22B H -0.3748 0.8530 0.6309 0.035 Uiso 1 1 calc R . .
C31B C -0.2933(2) 0.7742(3) 0.49336(14) 0.0212(7) Uani 1 1 d . . .
F5B F -0.30435(17) 0.59642(18) 0.49962(12) 0.0541(6) Uani 1 1 d . . .
F4B F -0.47735(17) 0.6428(2) 0.43847(13) 0.0702(8) Uani 1 1 d . . .
F3B F -0.55941(17) 0.8449(2) 0.40122(11) 0.0725(8) Uani 1 1 d . . .
C32B C -0.3376(3) 0.8766(3) 0.47311(17) 0.0338(9) Uani 1 1 d . . .
F1B F -0.29386(17) 0.95622(16) 0.48450(12) 0.0567(6) Uani 1 1 d . . .
F2B F -0.46674(18) 1.0015(2) 0.42344(13) 0.0737(8) Uani 1 1 d . . .
C11B C -0.0778(2) 0.7868(2) 0.38439(14) 0.0185(7) Uani 1 1 d . . .
C16B C -0.0731(3) 0.7018(3) 0.35643(15) 0.0283(8) Uani 1 1 d . . .
C15B C -0.0763(3) 0.7104(3) 0.28798(17) 0.0314(8) Uani 1 1 d . . .
F9B F -0.0710(2) 0.62438(17) 0.26316(11) 0.0672(7) Uani 1 1 d . . .
C14B C -0.0827(3) 0.8079(3) 0.24397(15) 0.0279(8) Uani 1 1 d . . .
F8B F -0.08352(16) 0.81852(16) 0.17599(9) 0.0440(5) Uani 1 1 d . . .
C13B C -0.0881(3) 0.8949(3) 0.26852(16) 0.0319(8) Uani 1 1 d . . .
F7B F -0.0956(2) 0.99181(17) 0.22588(10) 0.0597(7) Uani 1 1 d . . .
C12B C -0.0857(3) 0.8827(3) 0.33822(16) 0.0284(8) Uani 1 1 d . . .
F6B F -0.0914(2) 0.97080(16) 0.36087(10) 0.0657(7) Uani 1 1 d . . .
F10B F -0.0649(2) 0.60321(16) 0.39791(10) 0.0570(6) Uani 1 1 d . . .
C51B C 0.1369(2) 0.7910(3) 0.42176(15) 0.0250(8) Uani 1 1 d . . .
C52B C 0.2073(3) 0.7180(3) 0.38883(17) 0.0334(9) Uani 1 1 d . . .
C55B C 0.2497(3) 0.9250(3) 0.33420(19) 0.0431(10) Uani 1 1 d . . .
F13B F 0.40666(16) 0.8786(2) 0.24908(10) 0.0691(8) Uani 1 1 d . . .
F12B F 0.26979(19) 1.0276(2) 0.30909(12) 0.0730(8) Uani 1 1 d . . .
F11B F 0.09679(18) 0.96969(16) 0.42332(12) 0.0566(6) Uani 1 1 d . . .
F14B F 0.36469(18) 0.6734(2) 0.30130(12) 0.0712(8) Uani 1 1 d . . .
F15B F 0.18851(17) 0.61605(18) 0.41302(11) 0.0522(6) Uani 1 1 d . . .
C41B C 0.1661(2) 0.7104(3) 0.56361(14) 0.0219(7) Uani 1 1 d . . .
C42B C 0.2160(3) 0.7965(3) 0.56580(15) 0.0279(8) Uani 1 1 d . . .
H42A H 0.1800 0.8652 0.5558 0.033 Uiso 1 1 calc R . .
C43B C 0.3178(3) 0.7818(3) 0.58250(16) 0.0352(9) Uani 1 1 d . . .
H43A H 0.3513 0.8407 0.5845 0.042 Uiso 1 1 calc R . .
C44B C 0.3714(3) 0.6829(3) 0.59633(15) 0.0346(9) Uani 1 1 d . . .
H44A H 0.4414 0.6735 0.6080 0.042 Uiso 1 1 calc R . .
C45B C 0.3232(3) 0.5976(3) 0.59314(16) 0.0349(9) Uani 1 1 d . . .
H45A H 0.3608 0.5294 0.6019 0.042 Uiso 1 1 calc R . .
C46B C 0.2207(3) 0.6107(3) 0.57734(16) 0.0294(8) Uani 1 1 d . . .
H46A H 0.1873 0.5514 0.5759 0.035 Uiso 1 1 calc R . .
C41A C 0.4448(2) 0.7337(3) 0.05783(15) 0.0251(8) Uani 1 1 d . . .
C56B C 0.1605(3) 0.8945(3) 0.39298(17) 0.0338(9) Uani 1 1 d . . .
C56A C 0.3752(3) 0.8091(3) -0.11352(17) 0.0329(9) Uani 1 1 d . . .
H56A H 0.4120 0.8726 -0.1278 0.039 Uiso 1 1 calc R . .
C35B C -0.4322(3) 0.7208(4) 0.44967(18) 0.0405(10) Uani 1 1 d . . .
C33B C -0.4258(3) 0.9017(3) 0.44239(18) 0.0417(10) Uani 1 1 d . . .
C34B C -0.4723(3) 0.8223(4) 0.43084(17) 0.0442(11) Uani 1 1 d . . .
C36B C -0.3434(3) 0.6971(3) 0.48115(17) 0.0310(9) Uani 1 1 d . . .
C54B C 0.3174(3) 0.8498(4) 0.30421(17) 0.0436(11) Uani 1 1 d . . .
C53B C 0.2972(3) 0.7473(4) 0.33089(18) 0.0423(10) Uani 1 1 d . . .
C43A C 0.2927(3) 0.6497(4) 0.15265(19) 0.0482(11) 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
Te1A C1A 2.068(3) . ?
Te1A C4A 2.071(3) . ?
Te1B C1B 2.063(3) . ?
Te1B C4B 2.071(3) . ?
C4A C3A 1.370(4) . ?
C4A C51A 1.498(4) . ?
C51A C52A 1.386(4) . ?
C51A C56A 1.390(4) . ?
C52A C53A 1.389(4) . ?
C52A H52A 0.9500 . ?
C53A C54A 1.369(5) . ?
C53A H53A 0.9500 . ?
C54A C55A 1.378(5) . ?
C54A H54A 0.9500 . ?
C55A C56A 1.387(4) . ?
C55A H55A 0.9500 . ?
C3A C41A 1.508(4) . ?
C3A B1A 1.527(4) . ?
B1A C2A 1.540(4) . ?
B1A C11A 1.602(4) . ?
C2A C1A 1.364(4) . ?
C2A C31A 1.508(4) . ?
C1A C21A 1.498(4) . ?
C21A C22A 1.384(4) . ?
C21A C26A 1.386(4) . ?
C22A C23A 1.385(4) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.380(4) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.377(4) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.384(4) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
C31A C36A 1.379(4) . ?
C31A C32A 1.387(4) . ?
C32A F1A 1.352(3) . ?
C32A C33A 1.378(4) . ?
C33A F2A 1.347(3) . ?
C33A C34A 1.371(4) . ?
C34A F3A 1.338(3) . ?
C34A C35A 1.368(4) . ?
C35A F4A 1.344(3) . ?
C35A C36A 1.379(4) . ?
C36A F5A 1.346(3) . ?
C11A C16A 1.378(4) . ?
C11A C12A 1.381(4) . ?
C16A F10A 1.344(3) . ?
C16A C15A 1.382(4) . ?
C15A F9A 1.345(4) . ?
C15A C14A 1.364(5) . ?
C14A F8A 1.348(3) . ?
C14A C13A 1.362(5) . ?
C13A F7A 1.343(4) . ?
C13A C12A 1.379(4) . ?
C12A F6A 1.356(3) . ?
C46A F15A 1.339(4) . ?
C46A C41A 1.372(4) . ?
C46A C45A 1.388(5) . ?
F14A C45A 1.333(4) . ?
C45A C44A 1.366(6) . ?
C44A C43A 1.347(6) . ?
C44A F13A 1.358(4) . ?
F12A C43A 1.344(4) . ?
C42A F11A 1.349(4) . ?
C42A C43A 1.382(5) . ?
C42A C41A 1.391(4) . ?
C4B C3B 1.365(4) . ?
C4B C41B 1.492(4) . ?
C3B C51B 1.509(4) . ?
C3B B1B 1.524(4) . ?
B1B C2B 1.533(4) . ?
B1B C11B 1.599(4) . ?
C2B C1B 1.364(4) . ?
C2B C31B 1.497(4) . ?
C1B C21B 1.496(4) . ?
C21B C22B 1.389(4) . ?
C21B C26B 1.391(4) . ?
C26B C25B 1.383(4) . ?
C26B H26B 0.9500 . ?
C25B C24B 1.375(5) . ?
C25B H25B 0.9500 . ?
C24B C23B 1.380(5) . ?
C24B H24B 0.9500 . ?
C23B C22B 1.386(4) . ?
C23B H23B 0.9500 . ?
C22B H22B 0.9500 . ?
C31B C36B 1.377(4) . ?
C31B C32B 1.386(4) . ?
F5B C36B 1.341(4) . ?
F4B C35B 1.341(4) . ?
F3B C34B 1.345(4) . ?
C32B F1B 1.351(4) . ?
C32B C33B 1.371(5) . ?
F2B C33B 1.339(4) . ?
C11B C12B 1.369(4) . ?
C11B C16B 1.376(4) . ?
C16B F10B 1.356(4) . ?
C16B C15B 1.375(4) . ?
C15B F9B 1.349(4) . ?
C15B C14B 1.363(4) . ?
C14B F8B 1.352(3) . ?
C14B C13B 1.357(4) . ?
C13B F7B 1.347(4) . ?
C13B C12B 1.388(4) . ?
C12B F6B 1.349(4) . ?
C51B C56B 1.374(5) . ?
C51B C52B 1.385(4) . ?
C52B F15B 1.335(4) . ?
C52B C53B 1.386(4) . ?
C55B F12B 1.348(4) . ?
C55B C54B 1.364(5) . ?
C55B C56B 1.392(4) . ?
F13B C54B 1.349(4) . ?
F11B C56B 1.349(4) . ?
F14B C53B 1.346(4) . ?
C41B C46B 1.388(4) . ?
C41B C42B 1.390(4) . ?
C42B C43B 1.377(4) . ?
C42B H42A 0.9500 . ?
C43B C44B 1.376(5) . ?
C43B H43A 0.9500 . ?
C44B C45B 1.375(5) . ?
C44B H44A 0.9500 . ?
C45B C46B 1.380(4) . ?
C45B H45A 0.9500 . ?
C46B H46A 0.9500 . ?
C56A H56A 0.9500 . ?
C35B C34B 1.354(5) . ?
C35B C36B 1.387(5) . ?
C33B C34B 1.370(5) . ?
C54B C53B 1.349(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
C1A Te1A C4A 97.56(11) . . ?
C1B Te1B C4B 97.07(11) . . ?
C3A C4A C51A 125.3(3) . . ?
C3A C4A Te1A 122.6(2) . . ?
C51A C4A Te1A 112.1(2) . . ?
C52A C51A C56A 119.0(3) . . ?
C52A C51A C4A 121.8(3) . . ?
C56A C51A C4A 119.2(3) . . ?
C51A C52A C53A 120.1(3) . . ?
C51A C52A H52A 119.9 . . ?
C53A C52A H52A 119.9 . . ?
C54A C53A C52A 120.6(3) . . ?
C54A C53A H53A 119.7 . . ?
C52A C53A H53A 119.7 . . ?
C53A C54A C55A 119.9(3) . . ?
C53A C54A H54A 120.1 . . ?
C55A C54A H54A 120.1 . . ?
C54A C55A C56A 120.1(4) . . ?
C54A C55A H55A 119.9 . . ?
C56A C55A H55A 119.9 . . ?
C4A C3A C41A 115.9(3) . . ?
C4A C3A B1A 126.0(3) . . ?
C41A C3A B1A 117.9(2) . . ?
C3A B1A C2A 125.1(3) . . ?
C3A B1A C11A 117.4(3) . . ?
C2A B1A C11A 117.5(3) . . ?
C1A C2A C31A 116.4(2) . . ?
C1A C2A B1A 125.2(3) . . ?
C31A C2A B1A 118.4(2) . . ?
C2A C1A C21A 125.2(3) . . ?
C2A C1A Te1A 123.2(2) . . ?
C21A C1A Te1A 111.52(19) . . ?
C22A C21A C26A 119.1(3) . . ?
C22A C21A C1A 118.4(3) . . ?
C26A C21A C1A 122.4(3) . . ?
C21A C22A C23A 120.6(3) . . ?
C21A C22A H22A 119.7 . . ?
C23A C22A H22A 119.7 . . ?
C24A C23A C22A 120.1(3) . . ?
C24A C23A H23A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C25A C24A C23A 119.5(3) . . ?
C25A C24A H24A 120.2 . . ?
C23A C24A H24A 120.2 . . ?
C24A C25A C26A 120.7(3) . . ?
C24A C25A H25A 119.7 . . ?
C26A C25A H25A 119.7 . . ?
C25A C26A C21A 120.0(3) . . ?
C25A C26A H26A 120.0 . . ?
C21A C26A H26A 120.0 . . ?
C36A C31A C32A 115.8(3) . . ?
C36A C31A C2A 121.7(3) . . ?
C32A C31A C2A 122.4(3) . . ?
F1A C32A C33A 117.8(3) . . ?
F1A C32A C31A 119.6(3) . . ?
C33A C32A C31A 122.5(3) . . ?
F2A C33A C34A 119.7(3) . . ?
F2A C33A C32A 120.7(3) . . ?
C34A C33A C32A 119.6(3) . . ?
F3A C34A C35A 120.1(3) . . ?
F3A C34A C33A 120.2(3) . . ?
C35A C34A C33A 119.7(3) . . ?
F4A C35A C34A 120.2(3) . . ?
F4A C35A C36A 120.2(3) . . ?
C34A C35A C36A 119.7(3) . . ?
F5A C36A C35A 117.7(3) . . ?
F5A C36A C31A 119.7(3) . . ?
C35A C36A C31A 122.7(3) . . ?
C16A C11A C12A 115.4(3) . . ?
C16A C11A B1A 123.7(3) . . ?
C12A C11A B1A 120.9(3) . . ?
F10A C16A C11A 119.9(3) . . ?
F10A C16A C15A 117.7(3) . . ?
C11A C16A C15A 122.3(3) . . ?
F9A C15A C14A 119.4(3) . . ?
F9A C15A C16A 120.9(3) . . ?
C14A C15A C16A 119.7(3) . . ?
F8A C14A C13A 119.7(3) . . ?
F8A C14A C15A 119.9(3) . . ?
C13A C14A C15A 120.3(3) . . ?
F7A C13A C14A 120.9(3) . . ?
F7A C13A C12A 120.5(3) . . ?
C14A C13A C12A 118.6(3) . . ?
F6A C12A C13A 117.7(3) . . ?
F6A C12A C11A 118.7(3) . . ?
C13A C12A C11A 123.6(3) . . ?
F15A C46A C41A 119.1(3) . . ?
F15A C46A C45A 118.1(3) . . ?
C41A C46A C45A 122.8(4) . . ?
F14A C45A C44A 120.9(4) . . ?
F14A C45A C46A 120.6(4) . . ?
C44A C45A C46A 118.5(4) . . ?
C43A C44A F13A 119.9(4) . . ?
C43A C44A C45A 121.4(4) . . ?
F13A C44A C45A 118.7(4) . . ?
F11A C42A C43A 117.6(3) . . ?
F11A C42A C41A 119.7(3) . . ?
C43A C42A C41A 122.6(4) . . ?
C3B C4B C41B 124.9(3) . . ?
C3B C4B Te1B 123.2(2) . . ?
C41B C4B Te1B 111.94(19) . . ?
C4B C3B C51B 116.7(3) . . ?
C4B C3B B1B 125.5(3) . . ?
C51B C3B B1B 117.8(2) . . ?
C3B B1B C2B 124.8(3) . . ?
C3B B1B C11B 118.0(3) . . ?
C2B B1B C11B 117.1(3) . . ?
C1B C2B C31B 117.7(2) . . ?
C1B C2B B1B 125.5(3) . . ?
C31B C2B B1B 116.8(2) . . ?
C2B C1B C21B 124.6(3) . . ?
C2B C1B Te1B 123.3(2) . . ?
C21B C1B Te1B 112.11(19) . . ?
C22B C21B C26B 119.0(3) . . ?
C22B C21B C1B 120.6(3) . . ?
C26B C21B C1B 120.4(3) . . ?
C25B C26B C21B 120.2(3) . . ?
C25B C26B H26B 119.9 . . ?
C21B C26B H26B 119.9 . . ?
C24B C25B C26B 120.3(3) . . ?
C24B C25B H25B 119.8 . . ?
C26B C25B H25B 119.8 . . ?
C25B C24B C23B 120.1(3) . . ?
C25B C24B H24B 120.0 . . ?
C23B C24B H24B 120.0 . . ?
C24B C23B C22B 119.9(3) . . ?
C24B C23B H23B 120.0 . . ?
C22B C23B H23B 120.0 . . ?
C23B C22B C21B 120.4(3) . . ?
C23B C22B H22B 119.8 . . ?
C21B C22B H22B 119.8 . . ?
C36B C31B C32B 116.1(3) . . ?
C36B C31B C2B 123.1(3) . . ?
C32B C31B C2B 120.6(3) . . ?
F1B C32B C33B 117.6(3) . . ?
F1B C32B C31B 119.4(3) . . ?
C33B C32B C31B 122.9(4) . . ?
C12B C11B C16B 114.5(3) . . ?
C12B C11B B1B 125.7(3) . . ?
C16B C11B B1B 119.8(3) . . ?
F10B C16B C15B 117.2(3) . . ?
F10B C16B C11B 119.1(3) . . ?
C15B C16B C11B 123.7(3) . . ?
F9B C15B C14B 119.4(3) . . ?
F9B C15B C16B 121.3(3) . . ?
C14B C15B C16B 119.3(3) . . ?
F8B C14B C13B 119.8(3) . . ?
F8B C14B C15B 120.4(3) . . ?
C13B C14B C15B 119.8(3) . . ?
F7B C13B C14B 120.5(3) . . ?
F7B C13B C12B 120.5(3) . . ?
C14B C13B C12B 119.1(3) . . ?
F6B C12B C11B 118.9(3) . . ?
F6B C12B C13B 117.5(3) . . ?
C11B C12B C13B 123.6(3) . . ?
C56B C51B C52B 116.1(3) . . ?
C56B C51B C3B 121.6(3) . . ?
C52B C51B C3B 122.2(3) . . ?
F15B C52B C51B 119.5(3) . . ?
F15B C52B C53B 118.5(3) . . ?
C51B C52B C53B 122.0(4) . . ?
F12B C55B C54B 121.0(3) . . ?
F12B C55B C56B 119.7(4) . . ?
C54B C55B C56B 119.3(4) . . ?
C46B C41B C42B 119.3(3) . . ?
C46B C41B C4B 119.9(3) . . ?
C42B C41B C4B 120.7(3) . . ?
C43B C42B C41B 119.7(3) . . ?
C43B C42B H42A 120.1 . . ?
C41B C42B H42A 120.1 . . ?
C44B C43B C42B 120.8(3) . . ?
C44B C43B H43A 119.6 . . ?
C42B C43B H43A 119.6 . . ?
C45B C44B C43B 119.7(3) . . ?
C45B C44B H44A 120.1 . . ?
C43B C44B H44A 120.1 . . ?
C44B C45B C46B 120.3(3) . . ?
C44B C45B H45A 119.9 . . ?
C46B C45B H45A 119.9 . . ?
C45B C46B C41B 120.1(3) . . ?
C45B C46B H46A 119.9 . . ?
C41B C46B H46A 119.9 . . ?
C46A C41A C42A 115.7(3) . . ?
C46A C41A C3A 121.5(3) . . ?
C42A C41A C3A 122.8(3) . . ?
F11B C56B C51B 119.2(3) . . ?
F11B C56B C55B 118.4(3) . . ?
C51B C56B C55B 122.4(3) . . ?
C55A C56A C51A 120.3(3) . . ?
C55A C56A H56A 119.8 . . ?
C51A C56A H56A 119.8 . . ?
F4B C35B C34B 120.9(4) . . ?
F4B C35B C36B 119.5(4) . . ?
C34B C35B C36B 119.6(3) . . ?
F2B C33B C34B 119.8(3) . . ?
F2B C33B C32B 121.5(4) . . ?
C34B C33B C32B 118.8(4) . . ?
F3B C34B C35B 119.5(4) . . ?
F3B C34B C33B 119.8(4) . . ?
C35B C34B C33B 120.7(3) . . ?
F5B C36B C31B 118.9(3) . . ?
F5B C36B C35B 119.1(3) . . ?
C31B C36B C35B 121.9(4) . . ?
F13B C54B C53B 120.3(4) . . ?
F13B C54B C55B 119.5(4) . . ?
C53B C54B C55B 120.2(3) . . ?
F14B C53B C54B 119.9(3) . . ?
F14B C53B C52B 120.0(4) . . ?
C54B C53B C52B 120.0(4) . . ?
F12A C43A C44A 120.7(4) . . ?
F12A C43A C42A 120.3(4) . . ?
C44A C43A C42A 119.0(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
C1A Te1A C4A C3A -2.4(3) . . . . ?
C1A Te1A C4A C51A 176.2(2) . . . . ?
C3A C4A C51A C52A -84.0(4) . . . . ?
Te1A C4A C51A C52A 97.4(3) . . . . ?
C3A C4A C51A C56A 98.6(4) . . . . ?
Te1A C4A C51A C56A -80.0(3) . . . . ?
C56A C51A C52A C53A -1.3(4) . . . . ?
C4A C51A C52A C53A -178.7(3) . . . . ?
C51A C52A C53A C54A 1.1(5) . . . . ?
C52A C53A C54A C55A -0.3(5) . . . . ?
C53A C54A C55A C56A -0.2(5) . . . . ?
C51A C4A C3A C41A 1.9(5) . . . . ?
Te1A C4A C3A C41A -179.7(2) . . . . ?
C51A C4A C3A B1A -173.1(3) . . . . ?
Te1A C4A C3A B1A 5.3(5) . . . . ?
C4A C3A B1A C2A -2.6(5) . . . . ?
C41A C3A B1A C2A -177.5(3) . . . . ?
C4A C3A B1A C11A 179.0(3) . . . . ?
C41A C3A B1A C11A 4.1(4) . . . . ?
C3A B1A C2A C1A -4.0(5) . . . . ?
C11A B1A C2A C1A 174.3(3) . . . . ?
C3A B1A C2A C31A 176.5(3) . . . . ?
C11A B1A C2A C31A -5.2(4) . . . . ?
C31A C2A C1A C21A 9.0(5) . . . . ?
B1A C2A C1A C21A -170.5(3) . . . . ?
C31A C2A C1A Te1A -174.1(2) . . . . ?
B1A C2A C1A Te1A 6.4(4) . . . . ?
C4A Te1A C1A C2A -3.2(3) . . . . ?
C4A Te1A C1A C21A 174.1(2) . . . . ?
C2A C1A C21A C22A 88.4(4) . . . . ?
Te1A C1A C21A C22A -88.8(3) . . . . ?
C2A C1A C21A C26A -93.0(4) . . . . ?
Te1A C1A C21A C26A 89.8(3) . . . . ?
C26A C21A C22A C23A 0.8(5) . . . . ?
C1A C21A C22A C23A 179.5(3) . . . . ?
C21A C22A C23A C24A 0.1(5) . . . . ?
C22A C23A C24A C25A -0.5(5) . . . . ?
C23A C24A C25A C26A 0.1(5) . . . . ?
C24A C25A C26A C21A 0.8(5) . . . . ?
C22A C21A C26A C25A -1.2(4) . . . . ?
C1A C21A C26A C25A -179.8(3) . . . . ?
C1A C2A C31A C36A 73.4(4) . . . . ?
B1A C2A C31A C36A -107.1(3) . . . . ?
C1A C2A C31A C32A -109.6(3) . . . . ?
B1A C2A C31A C32A 69.9(4) . . . . ?
C36A C31A C32A F1A -178.9(2) . . . . ?
C2A C31A C32A F1A 4.0(4) . . . . ?
C36A C31A C32A C33A 1.0(4) . . . . ?
C2A C31A C32A C33A -176.1(3) . . . . ?
F1A C32A C33A F2A -0.6(4) . . . . ?
C31A C32A C33A F2A 179.5(3) . . . . ?
F1A C32A C33A C34A 178.9(3) . . . . ?
C31A C32A C33A C34A -1.0(4) . . . . ?
F2A C33A C34A F3A -0.4(4) . . . . ?
C32A C33A C34A F3A -180.0(2) . . . . ?
F2A C33A C34A C35A 179.3(3) . . . . ?
C32A C33A C34A C35A -0.3(4) . . . . ?
F3A C34A C35A F4A 1.2(4) . . . . ?
C33A C34A C35A F4A -178.5(3) . . . . ?
F3A C34A C35A C36A -178.9(2) . . . . ?
C33A C34A C35A C36A 1.4(4) . . . . ?
F4A C35A C36A F5A -2.9(4) . . . . ?
C34A C35A C36A F5A 177.2(2) . . . . ?
F4A C35A C36A C31A 178.5(2) . . . . ?
C34A C35A C36A C31A -1.4(4) . . . . ?
C32A C31A C36A F5A -178.4(2) . . . . ?
C2A C31A C36A F5A -1.2(4) . . . . ?
C32A C31A C36A C35A 0.2(4) . . . . ?
C2A C31A C36A C35A 177.3(3) . . . . ?
C3A B1A C11A C16A -109.4(3) . . . . ?
C2A B1A C11A C16A 72.1(4) . . . . ?
C3A B1A C11A C12A 71.2(4) . . . . ?
C2A B1A C11A C12A -107.2(3) . . . . ?
C12A C11A C16A F10A 179.2(3) . . . . ?
B1A C11A C16A F10A -0.3(4) . . . . ?
C12A C11A C16A C15A -1.0(4) . . . . ?
B1A C11A C16A C15A 179.5(3) . . . . ?
F10A C16A C15A F9A 1.0(5) . . . . ?
C11A C16A C15A F9A -178.8(3) . . . . ?
F10A C16A C15A C14A -178.7(3) . . . . ?
C11A C16A C15A C14A 1.5(5) . . . . ?
F9A C15A C14A F8A -0.4(5) . . . . ?
C16A C15A C14A F8A 179.3(3) . . . . ?
F9A C15A C14A C13A 179.8(3) . . . . ?
C16A C15A C14A C13A -0.5(5) . . . . ?
F8A C14A C13A F7A -1.0(5) . . . . ?
C15A C14A C13A F7A 178.8(3) . . . . ?
F8A C14A C13A C12A 179.4(3) . . . . ?
C15A C14A C13A C12A -0.8(5) . . . . ?
F7A C13A C12A F6A 0.8(5) . . . . ?
C14A C13A C12A F6A -179.6(3) . . . . ?
F7A C13A C12A C11A -178.3(3) . . . . ?
C14A C13A C12A C11A 1.2(5) . . . . ?
C16A C11A C12A F6A -179.5(3) . . . . ?
B1A C11A C12A F6A 0.0(4) . . . . ?
C16A C11A C12A C13A -0.3(5) . . . . ?
B1A C11A C12A C13A 179.1(3) . . . . ?
F15A C46A C45A F14A 0.1(5) . . . . ?
C41A C46A C45A F14A 179.3(3) . . . . ?
F15A C46A C45A C44A 180.0(3) . . . . ?
C41A C46A C45A C44A -0.9(5) . . . . ?
F14A C45A C44A C43A -178.6(3) . . . . ?
C46A C45A C44A C43A 1.6(5) . . . . ?
F14A C45A C44A F13A -0.1(5) . . . . ?
C46A C45A C44A F13A -179.9(3) . . . . ?
C1B Te1B C4B C3B -1.9(3) . . . . ?
C1B Te1B C4B C41B 178.3(2) . . . . ?
C41B C4B C3B C51B -1.4(5) . . . . ?
Te1B C4B C3B C51B 178.8(2) . . . . ?
C41B C4B C3B B1B 176.0(3) . . . . ?
Te1B C4B C3B B1B -3.7(4) . . . . ?
C4B C3B B1B C2B 9.9(5) . . . . ?
C51B C3B B1B C2B -172.7(3) . . . . ?
C4B C3B B1B C11B -165.9(3) . . . . ?
C51B C3B B1B C11B 11.5(4) . . . . ?
C3B B1B C2B C1B -8.7(5) . . . . ?
C11B B1B C2B C1B 167.1(3) . . . . ?
C3B B1B C2B C31B 173.8(3) . . . . ?
C11B B1B C2B C31B -10.3(4) . . . . ?
C31B C2B C1B C21B -1.0(5) . . . . ?
B1B C2B C1B C21B -178.4(3) . . . . ?
C31B C2B C1B Te1B 179.1(2) . . . . ?
B1B C2B C1B Te1B 1.7(4) . . . . ?
C4B Te1B C1B C2B 2.9(3) . . . . ?
C4B Te1B C1B C21B -177.0(2) . . . . ?
C2B C1B C21B C22B -67.8(4) . . . . ?
Te1B C1B C21B C22B 112.1(3) . . . . ?
C2B C1B C21B C26B 114.1(4) . . . . ?
Te1B C1B C21B C26B -66.1(3) . . . . ?
C22B C21B C26B C25B 0.4(4) . . . . ?
C1B C21B C26B C25B 178.6(3) . . . . ?
C21B C26B C25B C24B -0.6(5) . . . . ?
C26B C25B C24B C23B -0.1(5) . . . . ?
C25B C24B C23B C22B 0.9(5) . . . . ?
C24B C23B C22B C21B -1.1(5) . . . . ?
C26B C21B C22B C23B 0.4(4) . . . . ?
C1B C21B C22B C23B -177.8(3) . . . . ?
C1B C2B C31B C36B -82.9(4) . . . . ?
B1B C2B C31B C36B 94.7(3) . . . . ?
C1B C2B C31B C32B 102.7(3) . . . . ?
B1B C2B C31B C32B -79.6(4) . . . . ?
C36B C31B C32B F1B 178.9(3) . . . . ?
C2B C31B C32B F1B -6.3(4) . . . . ?
C36B C31B C32B C33B -0.2(4) . . . . ?
C2B C31B C32B C33B 174.5(3) . . . . ?
C3B B1B C11B C12B -90.2(4) . . . . ?
C2B B1B C11B C12B 93.7(4) . . . . ?
C3B B1B C11B C16B 91.7(4) . . . . ?
C2B B1B C11B C16B -84.5(4) . . . . ?
C12B C11B C16B F10B 179.8(3) . . . . ?
B1B C11B C16B F10B -1.8(4) . . . . ?
C12B C11B C16B C15B -0.3(5) . . . . ?
B1B C11B C16B C15B 178.1(3) . . . . ?
F10B C16B C15B F9B -0.3(5) . . . . ?
C11B C16B C15B F9B 179.8(3) . . . . ?
F10B C16B C15B C14B -179.0(3) . . . . ?
C11B C16B C15B C14B 1.2(5) . . . . ?
F9B C15B C14B F8B -0.1(5) . . . . ?
C16B C15B C14B F8B 178.6(3) . . . . ?
F9B C15B C14B C13B 179.9(3) . . . . ?
C16B C15B C14B C13B -1.4(5) . . . . ?
F8B C14B C13B F7B 0.8(5) . . . . ?
C15B C14B C13B F7B -179.3(3) . . . . ?
F8B C14B C13B C12B -179.2(3) . . . . ?
C15B C14B C13B C12B 0.8(5) . . . . ?
C16B C11B C12B F6B 179.7(3) . . . . ?
B1B C11B C12B F6B 1.4(5) . . . . ?
C16B C11B C12B C13B -0.4(5) . . . . ?
B1B C11B C12B C13B -178.6(3) . . . . ?
F7B C13B C12B F6B 0.1(5) . . . . ?
C14B C13B C12B F6B -179.9(3) . . . . ?
F7B C13B C12B C11B -179.8(3) . . . . ?
C14B C13B C12B C11B 0.2(5) . . . . ?
C4B C3B C51B C56B -100.7(4) . . . . ?
B1B C3B C51B C56B 81.6(4) . . . . ?
C4B C3B C51B C52B 83.5(4) . . . . ?
B1B C3B C51B C52B -94.1(4) . . . . ?
C56B C51B C52B F15B -178.9(3) . . . . ?
C3B C51B C52B F15B -2.9(5) . . . . ?
C56B C51B C52B C53B 0.9(5) . . . . ?
C3B C51B C52B C53B 176.9(3) . . . . ?
C3B C4B C41B C46B -102.8(4) . . . . ?
Te1B C4B C41B C46B 77.0(3) . . . . ?
C3B C4B C41B C42B 78.6(4) . . . . ?
Te1B C4B C41B C42B -101.6(3) . . . . ?
C46B C41B C42B C43B -0.9(4) . . . . ?
C4B C41B C42B C43B 177.7(3) . . . . ?
C41B C42B C43B C44B 0.7(4) . . . . ?
C42B C43B C44B C45B 0.3(5) . . . . ?
C43B C44B C45B C46B -1.1(5) . . . . ?
C44B C45B C46B C41B 0.9(5) . . . . ?
C42B C41B C46B C45B 0.1(4) . . . . ?
C4B C41B C46B C45B -178.5(3) . . . . ?
F15A C46A C41A C42A 178.5(3) . . . . ?
C45A C46A C41A C42A -0.7(5) . . . . ?
F15A C46A C41A C3A 1.2(4) . . . . ?
C45A C46A C41A C3A -177.9(3) . . . . ?
F11A C42A C41A C46A -177.6(3) . . . . ?
C43A C42A C41A C46A 1.6(5) . . . . ?
F11A C42A C41A C3A -0.3(5) . . . . ?
C43A C42A C41A C3A 178.8(3) . . . . ?
C4A C3A C41A C46A -106.0(4) . . . . ?
B1A C3A C41A C46A 69.5(4) . . . . ?
C4A C3A C41A C42A 77.0(4) . . . . ?
B1A C3A C41A C42A -107.6(4) . . . . ?
C52B C51B C56B F11B -178.6(3) . . . . ?
C3B C51B C56B F11B 5.4(5) . . . . ?
C52B C51B C56B C55B 0.0(5) . . . . ?
C3B C51B C56B C55B -176.0(3) . . . . ?
F12B C55B C56B F11B -0.3(5) . . . . ?
C54B C55B C56B F11B 177.8(3) . . . . ?
F12B C55B C56B C51B -178.9(3) . . . . ?
C54B C55B C56B C51B -0.8(5) . . . . ?
C54A C55A C56A C51A 0.0(5) . . . . ?
C52A C51A C56A C55A 0.8(4) . . . . ?
C4A C51A C56A C55A 178.3(3) . . . . ?
F1B C32B C33B F2B 0.8(5) . . . . ?
C31B C32B C33B F2B 180.0(3) . . . . ?
F1B C32B C33B C34B -179.5(3) . . . . ?
C31B C32B C33B C34B -0.3(5) . . . . ?
F4B C35B C34B F3B 0.8(5) . . . . ?
C36B C35B C34B F3B -179.1(3) . . . . ?
F4B C35B C34B C33B -180.0(3) . . . . ?
C36B C35B C34B C33B 0.2(5) . . . . ?
F2B C33B C34B F3B -0.7(5) . . . . ?
C32B C33B C34B F3B 179.5(3) . . . . ?
F2B C33B C34B C35B -179.9(3) . . . . ?
C32B C33B C34B C35B 0.3(5) . . . . ?
C32B C31B C36B F5B -180.0(3) . . . . ?
C2B C31B C36B F5B 5.4(4) . . . . ?
C32B C31B C36B C35B 0.7(4) . . . . ?
C2B C31B C36B C35B -173.9(3) . . . . ?
F4B C35B C36B F5B 0.1(4) . . . . ?
C34B C35B C36B F5B 180.0(3) . . . . ?
F4B C35B C36B C31B 179.4(3) . . . . ?
C34B C35B C36B C31B -0.7(5) . . . . ?
F12B C55B C54B F13B 0.8(5) . . . . ?
C56B C55B C54B F13B -177.3(3) . . . . ?
F12B C55B C54B C53B 178.8(3) . . . . ?
C56B C55B C54B C53B 0.7(5) . . . . ?
F13B C54B C53B F14B -1.7(5) . . . . ?
C55B C54B C53B F14B -179.6(3) . . . . ?
F13B C54B C53B C52B 178.1(3) . . . . ?
C55B C54B C53B C52B 0.2(5) . . . . ?
F15B C52B C53B F14B -1.4(5) . . . . ?
C51B C52B C53B F14B 178.8(3) . . . . ?
F15B C52B C53B C54B 178.8(3) . . . . ?
C51B C52B C53B C54B -1.0(5) . . . . ?
F13A C44A C43A F12A 1.3(5) . . . . ?
C45A C44A C43A F12A 179.8(3) . . . . ?
F13A C44A C43A C42A -179.2(3) . . . . ?
C45A C44A C43A C42A -0.7(6) . . . . ?
F11A C42A C43A F12A -2.3(5) . . . . ?
C41A C42A C43A F12A 178.5(3) . . . . ?
F11A C42A C43A C44A 178.2(3) . . . . ?
C41A C42A C43A C44A -1.0(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.094
####################################################################### 
# 
# 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_jt009_0m_Compound_6
_database_code_depnum_ccdc_archive 'CCDC 1033759'
_audit_update_record             
;
2014-11-12 deposited with the CCDC.
2015-02-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_formula_sum            'C68 H30 B2 F20 Te2'
_chemical_formula_weight         1503.74

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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   11.3615(7)
_cell_length_b                   11.5042(7)
_cell_length_c                   13.1803(8)
_cell_angle_alpha                77.723(4)
_cell_angle_beta                 66.878(3)
_cell_angle_gamma                69.212(3)
_cell_volume                     1475.82(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9963
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      26.68

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             732
_exptl_absorpt_coefficient_mu    1.095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6775
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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            21613
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.90
_diffrn_reflns_theta_max         24.99
_reflns_number_total             5152
_reflns_number_gt                4192
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0786P)²+1.7528P] 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         5152
_refine_ls_number_parameters     415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1305
_refine_ls_wR_factor_gt          0.1197
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_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 0.23709(3) 0.12604(3) 0.02842(3) 0.03855(15) Uani 1 1 d . . .
F2 F -0.1429(4) 0.5943(4) 0.4639(3) 0.0722(11) Uani 1 1 d . . .
F3 F -0.1795(4) 0.4322(4) 0.6471(3) 0.0795(12) Uani 1 1 d . . .
F4 F -0.1286(4) 0.1868(4) 0.6265(3) 0.0721(11) Uani 1 1 d . . .
F10 F -0.2858(3) 0.2167(3) 0.3655(3) 0.0553(8) Uani 1 1 d . . .
F9 F -0.5317(4) 0.3692(5) 0.4694(3) 0.0794(13) Uani 1 1 d . . .
F8 F -0.6057(3) 0.6129(5) 0.3909(4) 0.0916(15) Uani 1 1 d . . .
F1 F -0.0449(3) 0.5117(3) 0.2620(3) 0.0553(8) Uani 1 1 d . . .
F5 F -0.0252(3) 0.1034(3) 0.4243(3) 0.0583(9) Uani 1 1 d . . .
F7 F -0.4389(4) 0.6995(3) 0.2060(4) 0.0749(12) Uani 1 1 d . . .
F6 F -0.1942(3) 0.5481(3) 0.0995(3) 0.0542(8) Uani 1 1 d . . .
C4 C 0.0662(5) 0.1892(4) -0.0153(4) 0.0334(10) Uani 1 1 d . . .
C3 C -0.0573(4) 0.2484(4) 0.0553(4) 0.0304(10) Uani 1 1 d . . .
B1 B -0.0829(5) 0.2898(5) 0.1672(5) 0.0323(12) Uani 1 1 d . . .
C2 C 0.0193(5) 0.2597(4) 0.2251(4) 0.0319(10) Uani 1 1 d . . .
C1 C 0.1513(5) 0.1913(4) 0.1838(4) 0.0327(10) Uani 1 1 d . . .
C11 C 0.2501(5) 0.1579(5) 0.2418(4) 0.0381(12) Uani 1 1 d . . .
C21 C -0.0303(5) 0.3045(5) 0.3378(4) 0.0347(11) Uani 1 1 d . . .
C22 C -0.0628(5) 0.4296(5) 0.3519(4) 0.0373(12) Uani 1 1 d . . .
C23 C -0.1116(5) 0.4732(5) 0.4545(5) 0.0441(13) Uani 1 1 d . . .
C24 C -0.1296(5) 0.3909(6) 0.5465(4) 0.0496(15) Uani 1 1 d . . .
C25 C -0.1011(5) 0.2665(6) 0.5373(4) 0.0487(14) Uani 1 1 d . . .
C26 C -0.0510(5) 0.2248(5) 0.4331(4) 0.0407(12) Uani 1 1 d . . .
C31 C -0.2310(5) 0.3768(5) 0.2289(4) 0.0377(12) Uani 1 1 d . . .
C36 C -0.3213(5) 0.3354(5) 0.3235(4) 0.0417(13) Uani 1 1 d . . .
C35 C -0.4473(5) 0.4132(7) 0.3775(5) 0.0533(16) Uani 1 1 d . . .
C34 C -0.4847(5) 0.5353(7) 0.3374(6) 0.062(2) Uani 1 1 d . . .
C33 C -0.4007(5) 0.5794(6) 0.2445(6) 0.0533(16) Uani 1 1 d . . .
C32 C -0.2745(5) 0.5005(5) 0.1903(5) 0.0439(13) Uani 1 1 d . . .
C41 C -0.1776(5) 0.2785(5) 0.0209(4) 0.0354(11) Uani 1 1 d . . .
C42 C -0.1999(6) 0.3692(6) -0.0620(5) 0.0568(16) Uani 1 1 d . . .
H42A H -0.1381 0.4127 -0.1013 0.068 Uiso 1 1 calc R . .
C43 C -0.3171(7) 0.3959(8) -0.0872(5) 0.080(3) Uani 1 1 d . . .
H43A H -0.3326 0.4583 -0.1423 0.097 Uiso 1 1 calc R . .
C46 C -0.2726(5) 0.2156(5) 0.0778(4) 0.0421(13) Uani 1 1 d . . .
H46A H -0.2600 0.1555 0.1354 0.050 Uiso 1 1 calc R . .
C51 C 0.0980(5) 0.1540(4) -0.1272(4) 0.0340(11) Uani 1 1 d . . .
C56 C 0.0268(5) 0.0862(5) -0.1432(4) 0.0382(11) Uani 1 1 d . . .
H56A H -0.0432 0.0656 -0.0840 0.046 Uiso 1 1 calc R . .
C55 C 0.0607(6) 0.0496(5) -0.2474(4) 0.0426(13) Uani 1 1 d . . .
H55A H 0.0148 0.0024 -0.2571 0.051 Uiso 1 1 calc R . .
C54 C 0.1621(6) 0.0827(5) -0.3372(5) 0.0481(14) Uani 1 1 d . . .
H54A H 0.1832 0.0591 -0.4071 0.058 Uiso 1 1 calc R . .
C53 C 0.2310(5) 0.1504(6) -0.3222(4) 0.0487(14) Uani 1 1 d . . .
H53A H 0.2987 0.1732 -0.3824 0.058 Uiso 1 1 calc R . .
C52 C 0.2006(5) 0.1856(5) -0.2176(4) 0.0441(13) Uani 1 1 d . . .
H52A H 0.2492 0.2303 -0.2083 0.053 Uiso 1 1 calc R . .
C44 C -0.4072(6) 0.3326(8) -0.0329(5) 0.076(2) Uani 1 1 d . . .
H44A H -0.4833 0.3509 -0.0514 0.092 Uiso 1 1 calc R . .
C45 C -0.3863(6) 0.2407(7) 0.0502(5) 0.0596(17) Uani 1 1 d . . .
H45A H -0.4475 0.1961 0.0874 0.072 Uiso 1 1 calc R . .
C16 C 0.3210(6) 0.0350(6) 0.2602(5) 0.0494(14) Uani 1 1 d . . .
H16A H 0.3072 -0.0282 0.2366 0.059 Uiso 1 1 calc R . .
C12 C 0.2744(5) 0.2511(6) 0.2762(5) 0.0481(14) Uani 1 1 d . . .
H12A H 0.2292 0.3345 0.2629 0.058 Uiso 1 1 calc R . .
C13 C 0.3648(6) 0.2197(7) 0.3297(6) 0.0645(19) Uani 1 1 d . . .
H13A H 0.3800 0.2825 0.3527 0.077 Uiso 1 1 calc R . .
C14 C 0.4331(7) 0.0977(8) 0.3498(5) 0.069(2) Uani 1 1 d . . .
H14A H 0.4927 0.0777 0.3876 0.083 Uiso 1 1 calc R . .
C15 C 0.4131(7) 0.0054(7) 0.3140(6) 0.0666(18) Uani 1 1 d . . .
H15A H 0.4612 -0.0775 0.3255 0.080 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 2.068(5) . ?
Te1 C4 2.081(5) . ?
F2 C23 1.330(7) . ?
F3 C24 1.338(6) . ?
F4 C25 1.333(7) . ?
F10 C36 1.340(7) . ?
F9 C35 1.347(7) . ?
F8 C34 1.349(7) . ?
F1 C22 1.345(6) . ?
F5 C26 1.342(6) . ?
F7 C33 1.344(7) . ?
F6 C32 1.336(7) . ?
C4 C3 1.365(7) . ?
C4 C51 1.483(7) . ?
C3 C41 1.508(6) . ?
C3 B1 1.534(7) . ?
B1 C2 1.532(7) . ?
B1 C31 1.603(7) . ?
C2 C1 1.367(7) . ?
C2 C21 1.500(7) . ?
C1 C11 1.495(7) . ?
C11 C16 1.381(8) . ?
C11 C12 1.394(7) . ?
C21 C26 1.380(7) . ?
C21 C22 1.388(7) . ?
C22 C23 1.374(7) . ?
C23 C24 1.364(8) . ?
C24 C25 1.371(9) . ?
C25 C26 1.382(8) . ?
C31 C32 1.385(8) . ?
C31 C36 1.387(8) . ?
C36 C35 1.384(8) . ?
C35 C34 1.368(10) . ?
C34 C33 1.353(10) . ?
C33 C32 1.392(7) . ?
C41 C42 1.376(7) . ?
C41 C46 1.393(7) . ?
C42 C43 1.411(9) . ?
C42 H42A 0.9300 . ?
C43 C44 1.350(11) . ?
C43 H43A 0.9300 . ?
C46 C45 1.394(7) . ?
C46 H46A 0.9300 . ?
C51 C52 1.392(7) . ?
C51 C56 1.400(7) . ?
C56 C55 1.389(7) . ?
C56 H56A 0.9300 . ?
C55 C54 1.386(8) . ?
C55 H55A 0.9300 . ?
C54 C53 1.371(8) . ?
C54 H54A 0.9300 . ?
C53 C52 1.395(8) . ?
C53 H53A 0.9300 . ?
C52 H52A 0.9300 . ?
C44 C45 1.382(10) . ?
C44 H44A 0.9300 . ?
C45 H45A 0.9300 . ?
C16 C15 1.393(8) . ?
C16 H16A 0.9300 . ?
C12 C13 1.371(8) . ?
C12 H12A 0.9300 . ?
C13 C14 1.369(10) . ?
C13 H13A 0.9300 . ?
C14 C15 1.368(9) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Te1 C4 98.40(19) . . ?
C3 C4 C51 126.8(4) . . ?
C3 C4 Te1 122.4(3) . . ?
C51 C4 Te1 110.7(3) . . ?
C4 C3 C41 118.5(4) . . ?
C4 C3 B1 124.5(4) . . ?
C41 C3 B1 117.0(4) . . ?
C2 B1 C3 126.9(4) . . ?
C2 B1 C31 116.4(4) . . ?
C3 B1 C31 116.7(4) . . ?
C1 C2 C21 117.2(4) . . ?
C1 C2 B1 125.1(4) . . ?
C21 C2 B1 117.6(4) . . ?
C2 C1 C11 125.3(4) . . ?
C2 C1 Te1 122.2(3) . . ?
C11 C1 Te1 112.5(3) . . ?
C16 C11 C12 118.8(5) . . ?
C16 C11 C1 120.8(5) . . ?
C12 C11 C1 120.4(5) . . ?
C26 C21 C22 116.3(5) . . ?
C26 C21 C2 122.1(5) . . ?
C22 C21 C2 121.6(5) . . ?
F1 C22 C23 118.4(5) . . ?
F1 C22 C21 119.0(4) . . ?
C23 C22 C21 122.6(5) . . ?
F2 C23 C24 120.6(5) . . ?
F2 C23 C22 120.3(5) . . ?
C24 C23 C22 119.1(5) . . ?
F3 C24 C23 119.8(6) . . ?
F3 C24 C25 119.4(6) . . ?
C23 C24 C25 120.7(5) . . ?
F4 C25 C24 121.4(5) . . ?
F4 C25 C26 119.4(6) . . ?
C24 C25 C26 119.1(5) . . ?
F5 C26 C21 118.7(5) . . ?
F5 C26 C25 119.0(5) . . ?
C21 C26 C25 122.2(5) . . ?
C32 C31 C36 116.2(5) . . ?
C32 C31 B1 120.7(5) . . ?
C36 C31 B1 123.1(5) . . ?
F10 C36 C35 118.4(5) . . ?
F10 C36 C31 119.3(5) . . ?
C35 C36 C31 122.2(6) . . ?
F9 C35 C34 120.3(6) . . ?
F9 C35 C36 120.3(7) . . ?
C34 C35 C36 119.5(6) . . ?
F8 C34 C33 119.5(7) . . ?
F8 C34 C35 120.1(7) . . ?
C33 C34 C35 120.4(5) . . ?
F7 C33 C34 119.8(5) . . ?
F7 C33 C32 120.4(6) . . ?
C34 C33 C32 119.8(6) . . ?
F6 C32 C31 120.2(4) . . ?
F6 C32 C33 117.8(5) . . ?
C31 C32 C33 121.9(6) . . ?
C42 C41 C46 118.5(5) . . ?
C42 C41 C3 122.5(5) . . ?
C46 C41 C3 119.0(4) . . ?
C41 C42 C43 119.6(6) . . ?
C41 C42 H42A 120.2 . . ?
C43 C42 H42A 120.2 . . ?
C44 C43 C42 121.5(6) . . ?
C44 C43 H43A 119.3 . . ?
C42 C43 H43A 119.3 . . ?
C41 C46 C45 121.3(6) . . ?
C41 C46 H46A 119.3 . . ?
C45 C46 H46A 119.3 . . ?
C52 C51 C56 118.8(5) . . ?
C52 C51 C4 120.8(4) . . ?
C56 C51 C4 120.4(4) . . ?
C55 C56 C51 120.0(5) . . ?
C55 C56 H56A 120.0 . . ?
C51 C56 H56A 120.0 . . ?
C54 C55 C56 120.7(5) . . ?
C54 C55 H55A 119.7 . . ?
C56 C55 H55A 119.7 . . ?
C53 C54 C55 119.5(5) . . ?
C53 C54 H54A 120.3 . . ?
C55 C54 H54A 120.3 . . ?
C54 C53 C52 120.7(5) . . ?
C54 C53 H53A 119.7 . . ?
C52 C53 H53A 119.7 . . ?
C51 C52 C53 120.3(5) . . ?
C51 C52 H52A 119.8 . . ?
C53 C52 H52A 119.8 . . ?
C43 C44 C45 119.8(6) . . ?
C43 C44 H44A 120.1 . . ?
C45 C44 H44A 120.1 . . ?
C44 C45 C46 119.3(6) . . ?
C44 C45 H45A 120.3 . . ?
C46 C45 H45A 120.3 . . ?
C11 C16 C15 120.1(6) . . ?
C11 C16 H16A 119.9 . . ?
C15 C16 H16A 119.9 . . ?
C13 C12 C11 120.0(6) . . ?
C13 C12 H12A 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C14 C13 C12 121.1(6) . . ?
C14 C13 H13A 119.4 . . ?
C12 C13 H13A 119.4 . . ?
C15 C14 C13 119.5(6) . . ?
C15 C14 H14A 120.2 . . ?
C13 C14 H14A 120.2 . . ?
C14 C15 C16 120.3(6) . . ?
C14 C15 H15A 119.8 . . ?
C16 C15 H15A 119.8 . . ?

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
C1 Te1 C4 C3 -3.0(4) . . . . ?
C1 Te1 C4 C51 -179.7(3) . . . . ?
C51 C4 C3 C41 2.5(7) . . . . ?
Te1 C4 C3 C41 -173.6(3) . . . . ?
C51 C4 C3 B1 -176.0(5) . . . . ?
Te1 C4 C3 B1 7.9(7) . . . . ?
C4 C3 B1 C2 -7.7(8) . . . . ?
C41 C3 B1 C2 173.8(5) . . . . ?
C4 C3 B1 C31 170.5(5) . . . . ?
C41 C3 B1 C31 -8.0(6) . . . . ?
C3 B1 C2 C1 0.8(8) . . . . ?
C31 B1 C2 C1 -177.4(5) . . . . ?
C3 B1 C2 C21 -176.7(5) . . . . ?
C31 B1 C2 C21 5.1(6) . . . . ?
C21 C2 C1 C11 -0.2(7) . . . . ?
B1 C2 C1 C11 -177.7(5) . . . . ?
C21 C2 C1 Te1 -178.5(3) . . . . ?
B1 C2 C1 Te1 4.0(7) . . . . ?
C4 Te1 C1 C2 -2.8(4) . . . . ?
C4 Te1 C1 C11 178.7(3) . . . . ?
C2 C1 C11 C16 124.4(6) . . . . ?
Te1 C1 C11 C16 -57.2(6) . . . . ?
C2 C1 C11 C12 -57.1(7) . . . . ?
Te1 C1 C11 C12 121.4(4) . . . . ?
C1 C2 C21 C26 -73.3(6) . . . . ?
B1 C2 C21 C26 104.4(5) . . . . ?
C1 C2 C21 C22 109.2(5) . . . . ?
B1 C2 C21 C22 -73.1(6) . . . . ?
C26 C21 C22 F1 -179.9(4) . . . . ?
C2 C21 C22 F1 -2.3(7) . . . . ?
C26 C21 C22 C23 0.7(7) . . . . ?
C2 C21 C22 C23 178.3(4) . . . . ?
F1 C22 C23 F2 1.4(7) . . . . ?
C21 C22 C23 F2 -179.2(4) . . . . ?
F1 C22 C23 C24 -179.6(4) . . . . ?
C21 C22 C23 C24 -0.3(8) . . . . ?
F2 C23 C24 F3 0.2(8) . . . . ?
C22 C23 C24 F3 -178.7(5) . . . . ?
F2 C23 C24 C25 178.1(5) . . . . ?
C22 C23 C24 C25 -0.8(8) . . . . ?
F3 C24 C25 F4 3.6(8) . . . . ?
C23 C24 C25 F4 -174.3(5) . . . . ?
F3 C24 C25 C26 179.3(5) . . . . ?
C23 C24 C25 C26 1.3(8) . . . . ?
C22 C21 C26 F5 177.9(4) . . . . ?
C2 C21 C26 F5 0.4(7) . . . . ?
C22 C21 C26 C25 -0.1(7) . . . . ?
C2 C21 C26 C25 -177.7(4) . . . . ?
F4 C25 C26 F5 -3.2(7) . . . . ?
C24 C25 C26 F5 -178.9(5) . . . . ?
F4 C25 C26 C21 174.9(5) . . . . ?
C24 C25 C26 C21 -0.9(8) . . . . ?
C2 B1 C31 C32 105.5(5) . . . . ?
C3 B1 C31 C32 -72.9(6) . . . . ?
C2 B1 C31 C36 -73.1(6) . . . . ?
C3 B1 C31 C36 108.5(5) . . . . ?
C32 C31 C36 F10 -179.9(4) . . . . ?
B1 C31 C36 F10 -1.2(7) . . . . ?
C32 C31 C36 C35 -0.8(7) . . . . ?
B1 C31 C36 C35 177.9(4) . . . . ?
F10 C36 C35 F9 -0.7(7) . . . . ?
C31 C36 C35 F9 -179.8(4) . . . . ?
F10 C36 C35 C34 178.7(4) . . . . ?
C31 C36 C35 C34 -0.4(8) . . . . ?
F9 C35 C34 F8 1.2(8) . . . . ?
C36 C35 C34 F8 -178.2(4) . . . . ?
F9 C35 C34 C33 -179.3(5) . . . . ?
C36 C35 C34 C33 1.3(8) . . . . ?
F8 C34 C33 F7 -0.6(8) . . . . ?
C35 C34 C33 F7 179.9(5) . . . . ?
F8 C34 C33 C32 178.6(5) . . . . ?
C35 C34 C33 C32 -1.0(8) . . . . ?
C36 C31 C32 F6 -179.8(4) . . . . ?
B1 C31 C32 F6 1.5(7) . . . . ?
C36 C31 C32 C33 1.2(7) . . . . ?
B1 C31 C32 C33 -177.6(4) . . . . ?
F7 C33 C32 F6 -0.2(7) . . . . ?
C34 C33 C32 F6 -179.4(5) . . . . ?
F7 C33 C32 C31 178.8(4) . . . . ?
C34 C33 C32 C31 -0.3(8) . . . . ?
C4 C3 C41 C42 -70.8(7) . . . . ?
B1 C3 C41 C42 107.8(6) . . . . ?
C4 C3 C41 C46 111.6(5) . . . . ?
B1 C3 C41 C46 -69.8(6) . . . . ?
C46 C41 C42 C43 0.0(9) . . . . ?
C3 C41 C42 C43 -177.6(5) . . . . ?
C41 C42 C43 C44 -1.2(11) . . . . ?
C42 C41 C46 C45 1.7(8) . . . . ?
C3 C41 C46 C45 179.3(5) . . . . ?
C3 C4 C51 C52 129.6(5) . . . . ?
Te1 C4 C51 C52 -54.0(5) . . . . ?
C3 C4 C51 C56 -51.7(7) . . . . ?
Te1 C4 C51 C56 124.8(4) . . . . ?
C52 C51 C56 C55 1.2(7) . . . . ?
C4 C51 C56 C55 -177.6(5) . . . . ?
C51 C56 C55 C54 -1.9(8) . . . . ?
C56 C55 C54 C53 1.1(8) . . . . ?
C55 C54 C53 C52 0.4(8) . . . . ?
C56 C51 C52 C53 0.3(8) . . . . ?
C4 C51 C52 C53 179.1(5) . . . . ?
C54 C53 C52 C51 -1.1(8) . . . . ?
C42 C43 C44 C45 0.8(11) . . . . ?
C43 C44 C45 C46 0.8(10) . . . . ?
C41 C46 C45 C44 -2.0(8) . . . . ?
C12 C11 C16 C15 1.1(9) . . . . ?
C1 C11 C16 C15 179.8(6) . . . . ?
C16 C11 C12 C13 -1.6(8) . . . . ?
C1 C11 C12 C13 179.8(5) . . . . ?
C11 C12 C13 C14 0.3(10) . . . . ?
C12 C13 C14 C15 1.4(11) . . . . ?
C13 C14 C15 C16 -1.8(11) . . . . ?
C11 C16 C15 C14 0.6(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.605
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.113
####################################################################### 
# 
# 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_sad_Compound_5
_database_code_depnum_ccdc_archive 'CCDC 1033760'
_audit_update_record             
;
2014-11-12 deposited with the CCDC.
2015-02-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_formula_sum            'C136 H60 B4 F40 Te4'
_chemical_formula_weight         3007.48

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   C2/c

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

_cell_length_a                   39.238(15)
_cell_length_b                   21.195(6)
_cell_length_c                   20.080(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.82(2)
_cell_angle_gamma                90.00
_cell_volume                     15807(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9198
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      27.99

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5855
_exptl_absorpt_coefficient_mu    0.818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6500
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            79086
_diffrn_reflns_av_R_equivalents  0.0998
_diffrn_reflns_av_sigmaI/netI    0.0779
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.10
_diffrn_reflns_theta_max         25.00
_reflns_number_total             13920
_reflns_number_gt                9431
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0443P)²+0.0000P] 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         13920
_refine_ls_number_parameters     829
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.0903
_refine_ls_wR_factor_gt          0.0858
_refine_ls_goodness_of_fit_ref   0.879
_refine_ls_restrained_S_all      0.879
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.086 0.071 -0.056 5875 1871 ' '
_platon_squeeze_details          
;PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure   ! 
RESPONSE: During the 
refinement of the structure, electron density peaks were located 
that were believed to be highly disordered 
solvent molecules (possibly toluene). Attempts 
made to model the solvent molecule were not successful. 
The SQUEEZE option in PLATON (Spek, 2009) indicated there was a 
large solvent cavity 921.1 Ang^3. In the final cycles of refinement, 
this contribution (325) to the 
electron density was removed from the observed data. The 
density, the F(000) value, the molecular weight and the formula are 
given without taking into account the results obtained with the 
SQUEEZE option PLATON (Spek, 2009). Similar treatments of disordered 
solvent molecules were carried out by Stähler et al. (2001), 
Cox et al. (2003), Mohamed et al. (2003) and Athimoolam et al. (2005). 
References: 
  
Spek, A. L. (2009). Acta Cryst. D65, 148--155.
  
Athimoolam, S., Kumar, J., Ramakrishnan, V. & Rajaram, R.K. (2005). 
Acta Cryst. E61, m2014-m2017. 
  
Cox, J.P., Kumarasammy, Y., Nahar, L., Sarkar D.S. & Shoeb, M. 
(2003). Acta Cryst. E59, o975-o977. 
  
Mohamed, A.A., Krause Bauer, A.J., Bruce, E.A. & Bruce M.R.M. 
(2003). Acta Cryst. C59, m84-m86. 
  
Stahler, R., Nather, C. & Bensch, W. (2001). Acta Cryst. 
C57, 26-27.
;

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
Te2 Te 0.121706(7) 0.140931(11) 0.644315(12) 0.02796(8) Uani 1 1 d . . .
Te1 Te 0.124400(7) 0.241321(11) 0.770857(12) 0.02788(8) Uani 1 1 d . . .
F16 F 0.26813(7) 0.29036(11) 0.74394(12) 0.0423(6) Uani 1 1 d . . .
F17 F 0.28518(8) 0.33745(12) 0.63805(14) 0.0603(8) Uani 1 1 d . . .
F18 F 0.23686(9) 0.40600(13) 0.53709(14) 0.0704(9) Uani 1 1 d . . .
F19 F 0.16899(8) 0.42225(13) 0.54302(12) 0.0648(8) Uani 1 1 d . . .
F20 F 0.15091(7) 0.37394(11) 0.64834(11) 0.0430(6) Uani 1 1 d . . .
F15 F 0.26119(6) 0.37206(10) 0.84064(11) 0.0410(6) Uani 1 1 d . . .
F14 F 0.31311(7) 0.33784(13) 0.95495(13) 0.0639(8) Uani 1 1 d . . .
F13 F 0.31061(8) 0.22622(14) 1.01743(14) 0.0749(9) Uani 1 1 d . . .
F12 F 0.25262(8) 0.14948(13) 0.96177(13) 0.0713(9) Uani 1 1 d . . .
B1 B 0.19500(13) 0.3016(2) 0.7660(2) 0.0269(11) Uani 1 1 d . . .
B2 B 0.05605(14) 0.2034(2) 0.5377(2) 0.0314(11) Uani 1 1 d . . .
C58 C 0.19922(11) 0.41717(18) 0.90183(19) 0.0354(10) Uani 1 1 d . . .
H58A H 0.1949 0.3848 0.9293 0.042 Uiso 1 1 calc R . .
C59 C 0.21648(13) 0.4705(2) 0.9336(2) 0.0475(12) Uani 1 1 d . . .
H59A H 0.2235 0.4746 0.9822 0.057 Uiso 1 1 calc R . .
C60 C 0.22334(14) 0.5179(2) 0.8936(2) 0.0514(13) Uani 1 1 d . . .
H60A H 0.2357 0.5538 0.9152 0.062 Uiso 1 1 calc R . .
C61 C 0.21195(14) 0.51266(19) 0.8213(2) 0.0493(13) Uani 1 1 d . . .
H61A H 0.2163 0.5454 0.7942 0.059 Uiso 1 1 calc R . .
C62 C 0.19434(13) 0.45953(18) 0.7893(2) 0.0414(12) Uani 1 1 d . . .
H62A H 0.1866 0.4564 0.7405 0.050 Uiso 1 1 calc R . .
C57 C 0.18800(11) 0.41048(17) 0.82917(18) 0.0294(9) Uani 1 1 d . . .
C7 C 0.17125(11) 0.34982(16) 0.79732(17) 0.0274(9) Uani 1 1 d . . .
C8 C 0.14018(11) 0.33318(17) 0.80706(18) 0.0292(10) Uani 1 1 d . . .
C63 C 0.11839(11) 0.36444(19) 0.84500(19) 0.0328(10) Uani 1 1 d . . .
F11 F 0.19981(7) 0.18273(11) 0.84975(11) 0.0460(7) Uani 1 1 d . . .
C64 C 0.10842(13) 0.3327(2) 0.8954(2) 0.0455(12) Uani 1 1 d . . .
H64A H 0.1138 0.2900 0.9029 0.055 Uiso 1 1 calc R . .
F1 F 0.10355(7) 0.29578(10) 0.51134(12) 0.0418(6) Uani 1 1 d . . .
C65 C 0.09032(13) 0.3633(2) 0.9356(2) 0.0528(13) Uani 1 1 d . . .
H65A H 0.0837 0.3410 0.9694 0.063 Uiso 1 1 calc R . .
C66 C 0.08222(14) 0.4262(3) 0.9251(3) 0.0634(15) Uani 1 1 d . . .
H66A H 0.0703 0.4471 0.9518 0.076 Uiso 1 1 calc R . .
F2 F 0.08865(8) 0.41408(12) 0.47140(15) 0.0620(8) Uani 1 1 d . . .
C67 C 0.09203(14) 0.4574(2) 0.8746(3) 0.0577(14) Uani 1 1 d . . .
H67A H 0.0866 0.5001 0.8673 0.069 Uiso 1 1 calc R . .
F3 F 0.02172(8) 0.46124(12) 0.45064(15) 0.0697(9) Uani 1 1 d . . .
F4 F -0.02988(8) 0.38652(12) 0.47071(14) 0.0610(8) Uani 1 1 d . . .
C68 C 0.10981(13) 0.4277(2) 0.8339(2) 0.0470(12) Uani 1 1 d . . .
H68A H 0.1159 0.4500 0.7995 0.056 Uiso 1 1 calc R . .
F5 F -0.01616(7) 0.26869(11) 0.50986(12) 0.0442(6) Uani 1 1 d . . .
C1 C 0.08243(11) 0.25309(17) 0.67039(18) 0.0284(9) Uani 1 1 d . . .
F6 F -0.00752(6) 0.19033(11) 0.41007(11) 0.0460(6) Uani 1 1 d . . .
C9 C 0.05829(12) 0.30680(18) 0.66774(18) 0.0323(10) Uani 1 1 d . . .
F7 F -0.05811(7) 0.10356(14) 0.38494(12) 0.0664(8) Uani 1 1 d . . .
C14 C 0.02431(12) 0.2964(2) 0.6727(2) 0.0430(11) Uani 1 1 d . . .
H14A H 0.0169 0.2557 0.6788 0.052 Uiso 1 1 calc R . .
F8 F -0.05811(7) 0.01705(13) 0.48348(13) 0.0614(8) Uani 1 1 d . . .
C13 C 0.00161(14) 0.3467(2) 0.6686(2) 0.0538(13) Uani 1 1 d . . .
H13A H -0.0213 0.3396 0.6713 0.065 Uiso 1 1 calc R . .
F9 F -0.00498(7) 0.02039(12) 0.61117(13) 0.0557(7) Uani 1 1 d . . .
C12 C 0.01203(15) 0.4067(3) 0.6606(2) 0.0569(14) Uani 1 1 d . . .
H12A H -0.0035 0.4403 0.6584 0.068 Uiso 1 1 calc R . .
F10 F 0.04624(6) 0.10520(11) 0.63806(11) 0.0439(6) Uani 1 1 d . . .
C11 C 0.04563(15) 0.4172(2) 0.6558(2) 0.0544(14) Uani 1 1 d . . .
H11A H 0.0527 0.4581 0.6497 0.065 Uiso 1 1 calc R . .
C10 C 0.06922(13) 0.36755(19) 0.6599(2) 0.0419(11) Uani 1 1 d . . .
H10A H 0.0921 0.3750 0.6574 0.050 Uiso 1 1 calc R . .
C2 C 0.08121(11) 0.21085(17) 0.62101(18) 0.0262(9) Uani 1 1 d . . .
C15 C 0.04428(11) 0.27457(18) 0.50860(18) 0.0296(10) Uani 1 1 d . . .
C16 C 0.06958(12) 0.31555(19) 0.49919(19) 0.0359(10) Uani 1 1 d . . .
C17 C 0.06250(13) 0.3773(2) 0.4794(2) 0.0413(11) Uani 1 1 d . . .
C18 C 0.02889(14) 0.4004(2) 0.4695(2) 0.0479(12) Uani 1 1 d . . .
C19 C 0.00259(14) 0.3631(2) 0.4789(2) 0.0463(12) Uani 1 1 d . . .
C20 C 0.01117(12) 0.3016(2) 0.4989(2) 0.0366(10) Uani 1 1 d . . .
C21 C 0.02214(11) 0.15416(18) 0.52601(19) 0.0301(9) Uani 1 1 d . . .
C26 C 0.02015(11) 0.10800(19) 0.57339(19) 0.0337(10) Uani 1 1 d . . .
C25 C -0.00584(12) 0.06332(19) 0.5613(2) 0.0380(11) Uani 1 1 d . . .
C24 C -0.03221(12) 0.0611(2) 0.4978(2) 0.0418(11) Uani 1 1 d . . .
C23 C -0.03184(12) 0.1044(2) 0.4482(2) 0.0441(12) Uani 1 1 d . . .
C22 C -0.00579(12) 0.1492(2) 0.46232(19) 0.0383(11) Uani 1 1 d . . .
C3 C 0.08139(11) 0.16593(17) 0.49872(18) 0.0279(9) Uani 1 1 d . . .
C27 C 0.06817(11) 0.15776(19) 0.41960(19) 0.0352(10) Uani 1 1 d . . .
C28 C 0.05688(11) 0.0990(2) 0.3927(2) 0.0386(11) Uani 1 1 d . . .
H28A H 0.0568 0.0657 0.4229 0.046 Uiso 1 1 calc R . .
C29 C 0.04547(13) 0.0893(2) 0.3198(2) 0.0525(13) Uani 1 1 d . . .
H29A H 0.0375 0.0496 0.3015 0.063 Uiso 1 1 calc R . .
C30 C 0.04608(14) 0.1384(3) 0.2754(2) 0.0614(15) Uani 1 1 d . . .
H30A H 0.0387 0.1320 0.2270 0.074 Uiso 1 1 calc R . .
C31 C 0.05742(15) 0.1956(3) 0.3022(2) 0.0605(15) Uani 1 1 d . . .
H31A H 0.0583 0.2284 0.2721 0.073 Uiso 1 1 calc R . .
C32 C 0.06780(13) 0.2066(2) 0.3741(2) 0.0468(12) Uani 1 1 d . . .
H32A H 0.0745 0.2469 0.3916 0.056 Uiso 1 1 calc R . .
C4 C 0.11054(11) 0.13318(17) 0.53433(18) 0.0285(9) Uani 1 1 d . . .
C33 C 0.13520(11) 0.09136(18) 0.51310(19) 0.0315(10) Uani 1 1 d . . .
C38 C 0.14556(12) 0.1044(2) 0.4540(2) 0.0380(11) Uani 1 1 d . . .
H38A H 0.1360 0.1391 0.4259 0.046 Uiso 1 1 calc R . .
C37 C 0.16973(13) 0.0660(2) 0.4374(2) 0.0509(13) Uani 1 1 d . . .
H37A H 0.1763 0.0751 0.3979 0.061 Uiso 1 1 calc R . .
C36 C 0.18426(13) 0.0152(2) 0.4770(2) 0.0538(13) Uani 1 1 d . . .
H36A H 0.2006 -0.0102 0.4648 0.065 Uiso 1 1 calc R . .
C35 C 0.17463(13) 0.0014(2) 0.5359(2) 0.0525(13) Uani 1 1 d . . .
H35A H 0.1846 -0.0333 0.5636 0.063 Uiso 1 1 calc R . .
C34 C 0.15034(12) 0.0390(2) 0.5534(2) 0.0408(11) Uani 1 1 d . . .
H34A H 0.1439 0.0292 0.5929 0.049 Uiso 1 1 calc R . .
C5 C 0.16615(10) 0.20517(17) 0.67619(18) 0.0246(9) Uani 1 1 d . . .
C39 C 0.19332(11) 0.19923(16) 0.63987(19) 0.0296(10) Uani 1 1 d . . .
C44 C 0.18558(13) 0.21829(19) 0.5699(2) 0.0390(11) Uani 1 1 d . . .
H44A H 0.1629 0.2341 0.5450 0.047 Uiso 1 1 calc R . .
C43 C 0.21185(17) 0.2134(2) 0.5382(2) 0.0539(14) Uani 1 1 d . . .
H43A H 0.2068 0.2256 0.4915 0.065 Uiso 1 1 calc R . .
C42 C 0.24541(17) 0.1907(2) 0.5753(3) 0.0610(15) Uani 1 1 d . . .
H42A H 0.2631 0.1882 0.5539 0.073 Uiso 1 1 calc R . .
C41 C 0.25292(14) 0.1717(2) 0.6440(3) 0.0512(13) Uani 1 1 d . . .
H41A H 0.2757 0.1564 0.6689 0.061 Uiso 1 1 calc R . .
C40 C 0.22693(13) 0.17532(18) 0.6758(2) 0.0405(11) Uani 1 1 d . . .
H40A H 0.2320 0.1616 0.7220 0.049 Uiso 1 1 calc R . .
C6 C 0.16748(10) 0.24387(16) 0.72874(17) 0.0227(8) Uani 1 1 d . . .
C51 C 0.20886(12) 0.33206(17) 0.70415(18) 0.0290(10) Uani 1 1 d . . .
C56 C 0.18500(12) 0.36506(18) 0.64911(19) 0.0328(10) Uani 1 1 d . . .
C55 C 0.19367(14) 0.3899(2) 0.5938(2) 0.0439(12) Uani 1 1 d . . .
C54 C 0.22747(16) 0.3819(2) 0.5906(2) 0.0483(13) Uani 1 1 d . . .
C53 C 0.25187(14) 0.3477(2) 0.6417(2) 0.0461(12) Uani 1 1 d . . .
C52 C 0.24231(12) 0.32389(18) 0.6971(2) 0.0329(10) Uani 1 1 d . . .
C45 C 0.22751(11) 0.27856(17) 0.83617(19) 0.0296(9) Uani 1 1 d . . .
C50 C 0.25746(12) 0.31542(19) 0.86802(19) 0.0342(10) Uani 1 1 d . . .
C49 C 0.28497(12) 0.2995(2) 0.9276(2) 0.0452(12) Uani 1 1 d . . .
C48 C 0.28374(14) 0.2426(2) 0.9592(2) 0.0541(14) Uani 1 1 d . . .
C47 C 0.25534(13) 0.2043(2) 0.9313(2) 0.0480(13) Uani 1 1 d . . .
C46 C 0.22752(12) 0.22356(19) 0.8720(2) 0.0394(11) 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
Te2 C2 2.112(4) . ?
Te2 C4 2.115(3) . ?
Te2 C5 2.141(4) . ?
Te2 Te1 3.2896(7) . ?
Te1 C8 2.100(4) . ?
Te1 C6 2.121(4) . ?
Te1 C1 2.168(4) . ?
F16 C52 1.343(4) . ?
F17 C53 1.350(5) . ?
F18 C54 1.344(5) . ?
F19 C55 1.346(5) . ?
F20 C56 1.346(5) . ?
F15 C50 1.348(4) . ?
F14 C49 1.338(5) . ?
F13 C48 1.343(5) . ?
F12 C47 1.333(5) . ?
B1 C7 1.640(6) . ?
B1 C51 1.640(6) . ?
B1 C45 1.641(6) . ?
B1 C6 1.643(5) . ?
B2 C15 1.630(6) . ?
B2 C21 1.647(6) . ?
B2 C2 1.653(5) . ?
B2 C3 1.653(6) . ?
C58 C59 1.366(5) . ?
C58 C57 1.389(5) . ?
C58 H58A 0.9300 . ?
C59 C60 1.365(6) . ?
C59 H59A 0.9300 . ?
C60 C61 1.379(6) . ?
C60 H60A 0.9300 . ?
C61 C62 1.369(5) . ?
C61 H61A 0.9300 . ?
C62 C57 1.383(5) . ?
C62 H62A 0.9300 . ?
C57 C7 1.491(5) . ?
C7 C8 1.342(5) . ?
C8 C63 1.474(5) . ?
C63 C64 1.374(5) . ?
C63 C68 1.382(6) . ?
F11 C46 1.348(4) . ?
C64 C65 1.394(6) . ?
C64 H64A 0.9300 . ?
F1 C16 1.342(5) . ?
C65 C66 1.371(7) . ?
C65 H65A 0.9300 . ?
C66 C67 1.366(7) . ?
C66 H66A 0.9300 . ?
F2 C17 1.339(5) . ?
C67 C68 1.385(6) . ?
C67 H67A 0.9300 . ?
F3 C18 1.348(5) . ?
F4 C19 1.327(5) . ?
C68 H68A 0.9300 . ?
F5 C20 1.356(5) . ?
C1 C2 1.325(5) . ?
C1 C9 1.471(5) . ?
F6 C22 1.348(4) . ?
C9 C10 1.382(5) . ?
C9 C14 1.386(6) . ?
F7 C23 1.353(5) . ?
C14 C13 1.375(6) . ?
C14 H14A 0.9300 . ?
F8 C24 1.341(5) . ?
C13 C12 1.360(7) . ?
C13 H13A 0.9300 . ?
F9 C25 1.346(4) . ?
C12 C11 1.370(7) . ?
C12 H12A 0.9300 . ?
F10 C26 1.371(4) . ?
C11 C10 1.386(6) . ?
C11 H11A 0.9300 . ?
C10 H10A 0.9300 . ?
C15 C20 1.375(6) . ?
C15 C16 1.377(6) . ?
C16 C17 1.370(6) . ?
C17 C18 1.360(6) . ?
C18 C19 1.359(6) . ?
C19 C20 1.374(6) . ?
C21 C26 1.384(5) . ?
C21 C22 1.394(5) . ?
C26 C25 1.355(5) . ?
C25 C24 1.359(6) . ?
C24 C23 1.358(6) . ?
C23 C22 1.356(6) . ?
C3 C4 1.332(5) . ?
C3 C27 1.514(5) . ?
C27 C28 1.373(5) . ?
C27 C32 1.378(5) . ?
C28 C29 1.402(5) . ?
C28 H28A 0.9300 . ?
C29 C30 1.376(6) . ?
C29 H29A 0.9300 . ?
C30 C31 1.343(7) . ?
C30 H30A 0.9300 . ?
C31 C32 1.387(6) . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9300 . ?
C4 C33 1.473(6) . ?
C33 C34 1.390(5) . ?
C33 C38 1.400(5) . ?
C38 C37 1.370(6) . ?
C38 H38A 0.9300 . ?
C37 C36 1.349(6) . ?
C37 H37A 0.9300 . ?
C36 C35 1.384(6) . ?
C36 H36A 0.9300 . ?
C35 C34 1.372(6) . ?
C35 H35A 0.9300 . ?
C34 H34A 0.9300 . ?
C5 C6 1.324(5) . ?
C5 C39 1.479(5) . ?
C39 C40 1.379(6) . ?
C39 C44 1.397(5) . ?
C44 C43 1.380(6) . ?
C44 H44A 0.9300 . ?
C43 C42 1.374(7) . ?
C43 H43A 0.9300 . ?
C42 C41 1.374(7) . ?
C42 H42A 0.9300 . ?
C41 C40 1.369(6) . ?
C41 H41A 0.9300 . ?
C40 H40A 0.9300 . ?
C51 C52 1.376(6) . ?
C51 C56 1.385(5) . ?
C56 C55 1.367(5) . ?
C55 C54 1.359(7) . ?
C54 C53 1.364(7) . ?
C53 C52 1.380(6) . ?
C45 C46 1.369(5) . ?
C45 C50 1.384(5) . ?
C50 C49 1.370(6) . ?
C49 C48 1.372(6) . ?
C48 C47 1.346(6) . ?
C47 C46 1.392(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Te2 C4 86.30(14) . . ?
C2 Te2 C5 95.85(14) . . ?
C4 Te2 C5 103.65(14) . . ?
C2 Te2 Te1 63.37(10) . . ?
C4 Te2 Te1 143.23(10) . . ?
C5 Te2 Te1 62.46(10) . . ?
C8 Te1 C6 86.01(15) . . ?
C8 Te1 C1 105.43(14) . . ?
C6 Te1 C1 95.15(14) . . ?
C8 Te1 Te2 143.06(10) . . ?
C6 Te1 Te2 62.59(9) . . ?
C1 Te1 Te2 61.98(10) . . ?
C7 B1 C51 114.4(3) . . ?
C7 B1 C45 103.7(3) . . ?
C51 B1 C45 114.3(3) . . ?
C7 B1 C6 105.5(3) . . ?
C51 B1 C6 106.2(3) . . ?
C45 B1 C6 112.6(3) . . ?
C15 B2 C21 114.4(4) . . ?
C15 B2 C2 106.4(3) . . ?
C21 B2 C2 113.4(3) . . ?
C15 B2 C3 114.7(3) . . ?
C21 B2 C3 102.1(3) . . ?
C2 B2 C3 105.7(3) . . ?
C59 C58 C57 121.1(4) . . ?
C59 C58 H58A 119.5 . . ?
C57 C58 H58A 119.5 . . ?
C60 C59 C58 119.8(4) . . ?
C60 C59 H59A 120.1 . . ?
C58 C59 H59A 120.1 . . ?
C59 C60 C61 120.0(4) . . ?
C59 C60 H60A 120.0 . . ?
C61 C60 H60A 120.0 . . ?
C62 C61 C60 120.3(4) . . ?
C62 C61 H61A 119.8 . . ?
C60 C61 H61A 119.8 . . ?
C61 C62 C57 120.3(4) . . ?
C61 C62 H62A 119.9 . . ?
C57 C62 H62A 119.9 . . ?
C62 C57 C58 118.5(4) . . ?
C62 C57 C7 122.4(3) . . ?
C58 C57 C7 119.0(3) . . ?
C8 C7 C57 117.4(3) . . ?
C8 C7 B1 123.2(3) . . ?
C57 C7 B1 118.4(3) . . ?
C7 C8 C63 131.5(3) . . ?
C7 C8 Te1 111.9(3) . . ?
C63 C8 Te1 116.1(3) . . ?
C64 C63 C68 118.8(4) . . ?
C64 C63 C8 120.7(4) . . ?
C68 C63 C8 120.3(4) . . ?
C63 C64 C65 121.1(4) . . ?
C63 C64 H64A 119.4 . . ?
C65 C64 H64A 119.4 . . ?
C66 C65 C64 120.0(5) . . ?
C66 C65 H65A 120.0 . . ?
C64 C65 H65A 120.0 . . ?
C67 C66 C65 118.6(5) . . ?
C67 C66 H66A 120.7 . . ?
C65 C66 H66A 120.7 . . ?
C66 C67 C68 122.2(5) . . ?
C66 C67 H67A 118.9 . . ?
C68 C67 H67A 118.9 . . ?
C63 C68 C67 119.3(4) . . ?
C63 C68 H68A 120.4 . . ?
C67 C68 H68A 120.4 . . ?
C2 C1 C9 128.9(3) . . ?
C2 C1 Te1 116.9(3) . . ?
C9 C1 Te1 114.2(2) . . ?
C10 C9 C14 119.8(4) . . ?
C10 C9 C1 120.4(4) . . ?
C14 C9 C1 119.8(4) . . ?
C13 C14 C9 119.4(4) . . ?
C13 C14 H14A 120.3 . . ?
C9 C14 H14A 120.3 . . ?
C12 C13 C14 121.2(5) . . ?
C12 C13 H13A 119.4 . . ?
C14 C13 H13A 119.4 . . ?
C13 C12 C11 119.5(5) . . ?
C13 C12 H12A 120.2 . . ?
C11 C12 H12A 120.2 . . ?
C12 C11 C10 120.7(5) . . ?
C12 C11 H11A 119.6 . . ?
C10 C11 H11A 119.6 . . ?
C9 C10 C11 119.2(5) . . ?
C9 C10 H10A 120.4 . . ?
C11 C10 H10A 120.4 . . ?
C1 C2 B2 133.4(4) . . ?
C1 C2 Te2 117.7(3) . . ?
B2 C2 Te2 108.5(3) . . ?
C20 C15 C16 114.0(4) . . ?
C20 C15 B2 125.6(4) . . ?
C16 C15 B2 120.0(4) . . ?
F1 C16 C17 116.6(4) . . ?
F1 C16 C15 119.7(4) . . ?
C17 C16 C15 123.7(4) . . ?
F2 C17 C18 121.2(4) . . ?
F2 C17 C16 120.0(4) . . ?
C18 C17 C16 118.8(4) . . ?
F3 C18 C17 119.3(4) . . ?
F3 C18 C19 119.7(5) . . ?
C17 C18 C19 121.0(4) . . ?
F4 C19 C18 120.5(4) . . ?
F4 C19 C20 121.7(4) . . ?
C18 C19 C20 117.8(5) . . ?
F5 C20 C19 113.8(4) . . ?
F5 C20 C15 121.5(4) . . ?
C19 C20 C15 124.6(4) . . ?
C26 C21 C22 112.1(4) . . ?
C26 C21 B2 124.9(3) . . ?
C22 C21 B2 122.6(3) . . ?
C25 C26 F10 115.4(3) . . ?
C25 C26 C21 125.2(4) . . ?
F10 C26 C21 119.4(3) . . ?
F9 C25 C26 120.2(4) . . ?
F9 C25 C24 120.2(4) . . ?
C26 C25 C24 119.6(4) . . ?
F8 C24 C23 120.0(4) . . ?
F8 C24 C25 121.3(4) . . ?
C23 C24 C25 118.7(4) . . ?
F7 C23 C22 120.0(4) . . ?
F7 C23 C24 119.6(4) . . ?
C22 C23 C24 120.4(4) . . ?
F6 C22 C23 116.4(4) . . ?
F6 C22 C21 119.5(4) . . ?
C23 C22 C21 124.1(4) . . ?
C4 C3 C27 116.6(4) . . ?
C4 C3 B2 122.6(3) . . ?
C27 C3 B2 119.8(3) . . ?
C28 C27 C32 119.2(4) . . ?
C28 C27 C3 118.3(3) . . ?
C32 C27 C3 122.5(4) . . ?
C27 C28 C29 119.9(4) . . ?
C27 C28 H28A 120.1 . . ?
C29 C28 H28A 120.1 . . ?
C30 C29 C28 120.0(4) . . ?
C30 C29 H29A 120.0 . . ?
C28 C29 H29A 120.0 . . ?
C31 C30 C29 119.7(4) . . ?
C31 C30 H30A 120.2 . . ?
C29 C30 H30A 120.2 . . ?
C30 C31 C32 121.2(4) . . ?
C30 C31 H31A 119.4 . . ?
C32 C31 H31A 119.4 . . ?
C27 C32 C31 120.0(4) . . ?
C27 C32 H32A 120.0 . . ?
C31 C32 H32A 120.0 . . ?
C3 C4 C33 133.5(3) . . ?
C3 C4 Te2 111.9(3) . . ?
C33 C4 Te2 114.5(3) . . ?
C34 C33 C38 117.7(4) . . ?
C34 C33 C4 120.7(4) . . ?
C38 C33 C4 121.6(4) . . ?
C37 C38 C33 120.2(4) . . ?
C37 C38 H38A 119.9 . . ?
C33 C38 H38A 119.9 . . ?
C36 C37 C38 121.6(5) . . ?
C36 C37 H37A 119.2 . . ?
C38 C37 H37A 119.2 . . ?
C37 C36 C35 119.5(5) . . ?
C37 C36 H36A 120.2 . . ?
C35 C36 H36A 120.2 . . ?
C34 C35 C36 120.0(5) . . ?
C34 C35 H35A 120.0 . . ?
C36 C35 H35A 120.0 . . ?
C35 C34 C33 121.1(4) . . ?
C35 C34 H34A 119.5 . . ?
C33 C34 H34A 119.5 . . ?
C6 C5 C39 126.6(3) . . ?
C6 C5 Te2 116.8(3) . . ?
C39 C5 Te2 116.5(2) . . ?
C40 C39 C44 119.6(4) . . ?
C40 C39 C5 119.5(3) . . ?
C44 C39 C5 120.9(4) . . ?
C43 C44 C39 119.4(5) . . ?
C43 C44 H44A 120.3 . . ?
C39 C44 H44A 120.3 . . ?
C42 C43 C44 120.2(4) . . ?
C42 C43 H43A 119.9 . . ?
C44 C43 H43A 119.9 . . ?
C43 C42 C41 120.3(5) . . ?
C43 C42 H42A 119.8 . . ?
C41 C42 H42A 119.8 . . ?
C40 C41 C42 120.1(5) . . ?
C40 C41 H41A 120.0 . . ?
C42 C41 H41A 120.0 . . ?
C41 C40 C39 120.4(4) . . ?
C41 C40 H40A 119.8 . . ?
C39 C40 H40A 119.8 . . ?
C5 C6 B1 132.4(3) . . ?
C5 C6 Te1 118.1(3) . . ?
B1 C6 Te1 109.2(2) . . ?
C52 C51 C56 113.7(4) . . ?
C52 C51 B1 126.1(4) . . ?
C56 C51 B1 119.9(4) . . ?
F20 C56 C55 116.3(4) . . ?
F20 C56 C51 119.5(3) . . ?
C55 C56 C51 124.1(4) . . ?
F19 C55 C54 120.1(4) . . ?
F19 C55 C56 120.3(5) . . ?
C54 C55 C56 119.5(4) . . ?
F18 C54 C55 120.9(4) . . ?
F18 C54 C53 119.7(5) . . ?
C55 C54 C53 119.3(4) . . ?
F17 C53 C54 120.2(4) . . ?
F17 C53 C52 120.3(4) . . ?
C54 C53 C52 119.6(5) . . ?
F16 C52 C51 121.6(3) . . ?
F16 C52 C53 114.8(4) . . ?
C51 C52 C53 123.6(4) . . ?
C46 C45 C50 112.4(4) . . ?
C46 C45 B1 124.9(4) . . ?
C50 C45 B1 122.5(3) . . ?
F15 C50 C49 114.6(4) . . ?
F15 C50 C45 120.1(4) . . ?
C49 C50 C45 125.2(4) . . ?
F14 C49 C50 121.5(4) . . ?
F14 C49 C48 119.4(4) . . ?
C50 C49 C48 119.0(4) . . ?
F13 C48 C47 121.3(4) . . ?
F13 C48 C49 119.7(4) . . ?
C47 C48 C49 119.1(4) . . ?
F12 C47 C48 120.8(4) . . ?
F12 C47 C46 119.5(4) . . ?
C48 C47 C46 119.6(4) . . ?
F11 C46 C45 120.6(4) . . ?
F11 C46 C47 114.9(4) . . ?
C45 C46 C47 124.5(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
C2 Te2 Te1 C8 -79.4(2) . . . . ?
C4 Te2 Te1 C8 -41.8(3) . . . . ?
C5 Te2 Te1 C8 33.6(2) . . . . ?
C2 Te2 Te1 C6 -114.32(15) . . . . ?
C4 Te2 Te1 C6 -76.7(2) . . . . ?
C5 Te2 Te1 C6 -1.35(15) . . . . ?
C2 Te2 Te1 C1 -1.33(16) . . . . ?
C4 Te2 Te1 C1 36.3(2) . . . . ?
C5 Te2 Te1 C1 111.64(15) . . . . ?
C57 C58 C59 C60 -0.9(7) . . . . ?
C58 C59 C60 C61 1.9(8) . . . . ?
C59 C60 C61 C62 -1.3(8) . . . . ?
C60 C61 C62 C57 -0.4(7) . . . . ?
C61 C62 C57 C58 1.3(7) . . . . ?
C61 C62 C57 C7 -175.6(4) . . . . ?
C59 C58 C57 C62 -0.7(6) . . . . ?
C59 C58 C57 C7 176.4(4) . . . . ?
C62 C57 C7 C8 -120.2(4) . . . . ?
C58 C57 C7 C8 62.9(5) . . . . ?
C62 C57 C7 B1 71.1(5) . . . . ?
C58 C57 C7 B1 -105.8(4) . . . . ?
C51 B1 C7 C8 133.6(4) . . . . ?
C45 B1 C7 C8 -101.2(4) . . . . ?
C6 B1 C7 C8 17.3(4) . . . . ?
C51 B1 C7 C57 -58.4(4) . . . . ?
C45 B1 C7 C57 66.8(4) . . . . ?
C6 B1 C7 C57 -174.7(3) . . . . ?
C57 C7 C8 C63 -0.2(6) . . . . ?
B1 C7 C8 C63 167.9(4) . . . . ?
C57 C7 C8 Te1 -172.1(2) . . . . ?
B1 C7 C8 Te1 -4.0(4) . . . . ?
C6 Te1 C8 C7 -7.9(3) . . . . ?
C1 Te1 C8 C7 -102.1(3) . . . . ?
Te2 Te1 C8 C7 -38.5(4) . . . . ?
C6 Te1 C8 C63 178.9(3) . . . . ?
C1 Te1 C8 C63 84.6(3) . . . . ?
Te2 Te1 C8 C63 148.3(2) . . . . ?
C7 C8 C63 C64 -126.7(5) . . . . ?
Te1 C8 C63 C64 44.9(5) . . . . ?
C7 C8 C63 C68 48.6(6) . . . . ?
Te1 C8 C63 C68 -139.7(3) . . . . ?
C68 C63 C64 C65 -0.7(7) . . . . ?
C8 C63 C64 C65 174.7(4) . . . . ?
C63 C64 C65 C66 -0.1(7) . . . . ?
C64 C65 C66 C67 0.5(8) . . . . ?
C65 C66 C67 C68 0.0(8) . . . . ?
C64 C63 C68 C67 1.1(7) . . . . ?
C8 C63 C68 C67 -174.4(4) . . . . ?
C66 C67 C68 C63 -0.8(8) . . . . ?
C8 Te1 C1 C2 144.5(3) . . . . ?
C6 Te1 C1 C2 57.3(3) . . . . ?
Te2 Te1 C1 C2 2.1(3) . . . . ?
C8 Te1 C1 C9 -37.3(3) . . . . ?
C6 Te1 C1 C9 -124.6(3) . . . . ?
Te2 Te1 C1 C9 -179.7(3) . . . . ?
C2 C1 C9 C10 -104.2(5) . . . . ?
Te1 C1 C9 C10 78.0(4) . . . . ?
C2 C1 C9 C14 75.4(5) . . . . ?
Te1 C1 C9 C14 -102.4(4) . . . . ?
C10 C9 C14 C13 1.1(6) . . . . ?
C1 C9 C14 C13 -178.5(4) . . . . ?
C9 C14 C13 C12 -0.8(7) . . . . ?
C14 C13 C12 C11 0.7(7) . . . . ?
C13 C12 C11 C10 -0.8(7) . . . . ?
C14 C9 C10 C11 -1.2(6) . . . . ?
C1 C9 C10 C11 178.4(4) . . . . ?
C12 C11 C10 C9 1.1(7) . . . . ?
C9 C1 C2 B2 6.0(7) . . . . ?
Te1 C1 C2 B2 -176.2(3) . . . . ?
C9 C1 C2 Te2 178.9(3) . . . . ?
Te1 C1 C2 Te2 -3.3(4) . . . . ?
C15 B2 C2 C1 28.4(6) . . . . ?
C21 B2 C2 C1 -98.1(5) . . . . ?
C3 B2 C2 C1 150.8(4) . . . . ?
C15 B2 C2 Te2 -145.0(3) . . . . ?
C21 B2 C2 Te2 88.5(4) . . . . ?
C3 B2 C2 Te2 -22.6(3) . . . . ?
C4 Te2 C2 C1 -156.4(3) . . . . ?
C5 Te2 C2 C1 -53.0(3) . . . . ?
Te1 Te2 C2 C1 2.2(3) . . . . ?
C4 Te2 C2 B2 18.2(3) . . . . ?
C5 Te2 C2 B2 121.6(3) . . . . ?
Te1 Te2 C2 B2 176.8(3) . . . . ?
C21 B2 C15 C20 23.5(5) . . . . ?
C2 B2 C15 C20 -102.5(4) . . . . ?
C3 B2 C15 C20 141.0(4) . . . . ?
C21 B2 C15 C16 -164.1(3) . . . . ?
C2 B2 C15 C16 70.0(4) . . . . ?
C3 B2 C15 C16 -46.5(5) . . . . ?
C20 C15 C16 F1 176.0(3) . . . . ?
B2 C15 C16 F1 2.7(5) . . . . ?
C20 C15 C16 C17 -2.3(6) . . . . ?
B2 C15 C16 C17 -175.6(4) . . . . ?
F1 C16 C17 F2 1.6(6) . . . . ?
C15 C16 C17 F2 180.0(4) . . . . ?
F1 C16 C17 C18 -177.1(4) . . . . ?
C15 C16 C17 C18 1.2(6) . . . . ?
F2 C17 C18 F3 0.7(7) . . . . ?
C16 C17 C18 F3 179.4(4) . . . . ?
F2 C17 C18 C19 -178.8(4) . . . . ?
C16 C17 C18 C19 -0.1(7) . . . . ?
F3 C18 C19 F4 -1.1(7) . . . . ?
C17 C18 C19 F4 178.4(4) . . . . ?
F3 C18 C19 C20 -179.3(4) . . . . ?
C17 C18 C19 C20 0.2(7) . . . . ?
F4 C19 C20 F5 -0.8(6) . . . . ?
C18 C19 C20 F5 177.4(4) . . . . ?
F4 C19 C20 C15 -179.6(4) . . . . ?
C18 C19 C20 C15 -1.5(7) . . . . ?
C16 C15 C20 F5 -176.4(3) . . . . ?
B2 C15 C20 F5 -3.5(6) . . . . ?
C16 C15 C20 C19 2.4(6) . . . . ?
B2 C15 C20 C19 175.3(4) . . . . ?
C15 B2 C21 C26 -142.4(4) . . . . ?
C2 B2 C21 C26 -20.3(6) . . . . ?
C3 B2 C21 C26 93.0(4) . . . . ?
C15 B2 C21 C22 46.4(5) . . . . ?
C2 B2 C21 C22 168.5(4) . . . . ?
C3 B2 C21 C22 -78.2(4) . . . . ?
C22 C21 C26 C25 -1.0(6) . . . . ?
B2 C21 C26 C25 -173.0(4) . . . . ?
C22 C21 C26 F10 178.3(4) . . . . ?
B2 C21 C26 F10 6.2(6) . . . . ?
F10 C26 C25 F9 0.3(6) . . . . ?
C21 C26 C25 F9 179.6(4) . . . . ?
F10 C26 C25 C24 -177.9(4) . . . . ?
C21 C26 C25 C24 1.4(7) . . . . ?
F9 C25 C24 F8 0.8(7) . . . . ?
C26 C25 C24 F8 179.1(4) . . . . ?
F9 C25 C24 C23 -178.7(4) . . . . ?
C26 C25 C24 C23 -0.5(7) . . . . ?
F8 C24 C23 F7 1.3(7) . . . . ?
C25 C24 C23 F7 -179.2(4) . . . . ?
F8 C24 C23 C22 179.8(4) . . . . ?
C25 C24 C23 C22 -0.6(7) . . . . ?
F7 C23 C22 F6 -1.4(6) . . . . ?
C24 C23 C22 F6 -180.0(4) . . . . ?
F7 C23 C22 C21 179.5(4) . . . . ?
C24 C23 C22 C21 0.9(7) . . . . ?
C26 C21 C22 F6 -179.2(4) . . . . ?
B2 C21 C22 F6 -7.0(6) . . . . ?
C26 C21 C22 C23 -0.2(6) . . . . ?
B2 C21 C22 C23 172.0(4) . . . . ?
C15 B2 C3 C4 135.4(4) . . . . ?
C21 B2 C3 C4 -100.3(4) . . . . ?
C2 B2 C3 C4 18.5(5) . . . . ?
C15 B2 C3 C27 -56.1(5) . . . . ?
C21 B2 C3 C27 68.3(4) . . . . ?
C2 B2 C3 C27 -172.9(3) . . . . ?
C4 C3 C27 C28 62.6(5) . . . . ?
B2 C3 C27 C28 -106.6(4) . . . . ?
C4 C3 C27 C32 -116.0(5) . . . . ?
B2 C3 C27 C32 74.8(5) . . . . ?
C32 C27 C28 C29 0.5(7) . . . . ?
C3 C27 C28 C29 -178.1(4) . . . . ?
C27 C28 C29 C30 0.9(7) . . . . ?
C28 C29 C30 C31 -0.4(8) . . . . ?
C29 C30 C31 C32 -1.5(8) . . . . ?
C28 C27 C32 C31 -2.4(7) . . . . ?
C3 C27 C32 C31 176.2(4) . . . . ?
C30 C31 C32 C27 2.9(8) . . . . ?
C27 C3 C4 C33 4.0(7) . . . . ?
B2 C3 C4 C33 173.0(4) . . . . ?
C27 C3 C4 Te2 -173.0(3) . . . . ?
B2 C3 C4 Te2 -4.0(5) . . . . ?
C2 Te2 C4 C3 -8.8(3) . . . . ?
C5 Te2 C4 C3 -103.9(3) . . . . ?
Te1 Te2 C4 C3 -41.9(4) . . . . ?
C2 Te2 C4 C33 173.6(3) . . . . ?
C5 Te2 C4 C33 78.5(3) . . . . ?
Te1 Te2 C4 C33 140.5(2) . . . . ?
C3 C4 C33 C34 -144.8(5) . . . . ?
Te2 C4 C33 C34 32.1(5) . . . . ?
C3 C4 C33 C38 38.2(6) . . . . ?
Te2 C4 C33 C38 -144.8(3) . . . . ?
C34 C33 C38 C37 0.2(6) . . . . ?
C4 C33 C38 C37 177.2(4) . . . . ?
C33 C38 C37 C36 -0.3(6) . . . . ?
C38 C37 C36 C35 0.0(7) . . . . ?
C37 C36 C35 C34 0.3(7) . . . . ?
C36 C35 C34 C33 -0.4(7) . . . . ?
C38 C33 C34 C35 0.1(6) . . . . ?
C4 C33 C34 C35 -176.9(4) . . . . ?
C2 Te2 C5 C6 58.0(3) . . . . ?
C4 Te2 C5 C6 145.6(3) . . . . ?
Te1 Te2 C5 C6 2.2(2) . . . . ?
C2 Te2 C5 C39 -125.4(3) . . . . ?
C4 Te2 C5 C39 -37.8(3) . . . . ?
Te1 Te2 C5 C39 178.8(3) . . . . ?
C6 C5 C39 C40 67.4(5) . . . . ?
Te2 C5 C39 C40 -108.9(3) . . . . ?
C6 C5 C39 C44 -111.8(4) . . . . ?
Te2 C5 C39 C44 72.0(4) . . . . ?
C40 C39 C44 C43 -0.6(6) . . . . ?
C5 C39 C44 C43 178.5(3) . . . . ?
C39 C44 C43 C42 -0.7(6) . . . . ?
C44 C43 C42 C41 1.1(7) . . . . ?
C43 C42 C41 C40 0.0(7) . . . . ?
C42 C41 C40 C39 -1.4(6) . . . . ?
C44 C39 C40 C41 1.7(6) . . . . ?
C5 C39 C40 C41 -177.5(4) . . . . ?
C39 C5 C6 B1 7.5(6) . . . . ?
Te2 C5 C6 B1 -176.3(3) . . . . ?
C39 C5 C6 Te1 -179.6(3) . . . . ?
Te2 C5 C6 Te1 -3.4(4) . . . . ?
C7 B1 C6 C5 152.5(4) . . . . ?
C51 B1 C6 C5 30.6(5) . . . . ?
C45 B1 C6 C5 -95.2(5) . . . . ?
C7 B1 C6 Te1 -20.9(3) . . . . ?
C51 B1 C6 Te1 -142.8(3) . . . . ?
C45 B1 C6 Te1 91.5(3) . . . . ?
C8 Te1 C6 C5 -157.6(3) . . . . ?
C1 Te1 C6 C5 -52.5(3) . . . . ?
Te2 Te1 C6 C5 2.2(2) . . . . ?
C8 Te1 C6 B1 16.8(2) . . . . ?
C1 Te1 C6 B1 122.0(2) . . . . ?
Te2 Te1 C6 B1 176.7(3) . . . . ?
C7 B1 C51 C52 138.8(4) . . . . ?
C45 B1 C51 C52 19.5(5) . . . . ?
C6 B1 C51 C52 -105.2(4) . . . . ?
C7 B1 C51 C56 -47.2(5) . . . . ?
C45 B1 C51 C56 -166.5(3) . . . . ?
C6 B1 C51 C56 68.8(4) . . . . ?
C52 C51 C56 F20 177.3(3) . . . . ?
B1 C51 C56 F20 2.6(5) . . . . ?
C52 C51 C56 C55 -2.5(6) . . . . ?
B1 C51 C56 C55 -177.2(4) . . . . ?
F20 C56 C55 F19 1.3(6) . . . . ?
C51 C56 C55 F19 -178.9(4) . . . . ?
F20 C56 C55 C54 -179.1(4) . . . . ?
C51 C56 C55 C54 0.7(6) . . . . ?
F19 C55 C54 F18 -0.1(7) . . . . ?
C56 C55 C54 F18 -179.7(4) . . . . ?
F19 C55 C54 C53 -178.5(4) . . . . ?
C56 C55 C54 C53 1.9(7) . . . . ?
F18 C54 C53 F17 -0.8(6) . . . . ?
C55 C54 C53 F17 177.6(4) . . . . ?
F18 C54 C53 C52 179.0(4) . . . . ?
C55 C54 C53 C52 -2.5(7) . . . . ?
C56 C51 C52 F16 -176.8(3) . . . . ?
B1 C51 C52 F16 -2.4(6) . . . . ?
C56 C51 C52 C53 1.8(6) . . . . ?
B1 C51 C52 C53 176.2(4) . . . . ?
F17 C53 C52 F16 -0.9(6) . . . . ?
C54 C53 C52 F16 179.3(4) . . . . ?
F17 C53 C52 C51 -179.6(4) . . . . ?
C54 C53 C52 C51 0.6(6) . . . . ?
C7 B1 C45 C46 97.1(4) . . . . ?
C51 B1 C45 C46 -137.7(4) . . . . ?
C6 B1 C45 C46 -16.4(6) . . . . ?
C7 B1 C45 C50 -79.2(4) . . . . ?
C51 B1 C45 C50 46.0(5) . . . . ?
C6 B1 C45 C50 167.3(4) . . . . ?
C46 C45 C50 F15 -178.2(4) . . . . ?
B1 C45 C50 F15 -1.5(6) . . . . ?
C46 C45 C50 C49 1.6(6) . . . . ?
B1 C45 C50 C49 178.3(4) . . . . ?
F15 C50 C49 F14 -0.4(6) . . . . ?
C45 C50 C49 F14 179.8(4) . . . . ?
F15 C50 C49 C48 -179.7(4) . . . . ?
C45 C50 C49 C48 0.6(7) . . . . ?
F14 C49 C48 F13 0.5(7) . . . . ?
C50 C49 C48 F13 179.7(4) . . . . ?
F14 C49 C48 C47 -180.0(5) . . . . ?
C50 C49 C48 C47 -0.7(8) . . . . ?
F13 C48 C47 F12 1.7(8) . . . . ?
C49 C48 C47 F12 -177.9(5) . . . . ?
F13 C48 C47 C46 178.2(4) . . . . ?
C49 C48 C47 C46 -1.3(8) . . . . ?
C50 C45 C46 F11 177.9(4) . . . . ?
B1 C45 C46 F11 1.3(6) . . . . ?
C50 C45 C46 C47 -3.8(6) . . . . ?
B1 C45 C46 C47 179.6(4) . . . . ?
F12 C47 C46 F11 -1.1(7) . . . . ?
C48 C47 C46 F11 -177.8(4) . . . . ?
F12 C47 C46 C45 -179.6(4) . . . . ?
C48 C47 C46 C45 3.8(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.791
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.084

#===end
