# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

####################################################################### 
# 
# 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_429
_database_code_depnum_ccdc_archive 'CCDC 1911761'
loop_
_audit_author_name
_audit_author_address
'Norio Nakata'
;Saitama University
Japan
;
_audit_update_record             
;
2019-05-23 deposited with the CCDC.	2019-06-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H72 N4 Te2, 2(C F3 O3 S)'
_chemical_formula_sum            'C56 H72 F6 N4 O6 S2 Te2'
_chemical_formula_weight         1330.49

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   11.9321(11)
_cell_length_b                   12.2008(12)
_cell_length_c                   12.6710(12)
_cell_angle_alpha                89.3920(10)
_cell_angle_beta                 64.7660(10)
_cell_angle_gamma                64.8090(10)
_cell_volume                     1476.7(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9898
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      27.54

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_F_000             674
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    1.128
_shelx_estimated_absorpt_T_min   0.789
_shelx_estimated_absorpt_T_max   0.831
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7895
_exptl_absorpt_correction_T_max  0.8314
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Bruker TXS fine-focus rotating anode'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            14640
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_av_R_equivalents  0.0964
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.817
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             5367
_reflns_number_gt                5132
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_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)+(0.1013P)²+0.7372P] 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         5367
_refine_ls_number_parameters     398
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1230
_refine_ls_wR_factor_gt          0.1212
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.43786(2) 0.58439(2) 0.10619(2) 0.01685(12) Uani 1 1 d . . . . .
S1 S 0.32909(8) 0.27604(7) -0.22140(7) 0.01747(19) Uani 1 1 d . . . . .
C1 C 0.2448(3) 0.5932(3) 0.1449(2) 0.0124(5) Uani 1 1 d . . . . .
C3 C 0.0302(3) 0.6554(3) 0.1649(3) 0.0192(6) Uani 1 1 d . . . . .
H2 H -0.052757 0.699231 0.157422 0.023 Uiso 1 1 calc R U . . .
N2 N 0.1480(3) 0.6725(2) 0.1150(2) 0.0138(5) Uani 1 1 d . . . . .
O3 O 0.2631(3) 0.3509(2) -0.2873(2) 0.0246(5) Uani 1 1 d . . . . .
C2 C 0.0554(3) 0.5646(3) 0.2261(3) 0.0185(6) Uani 1 1 d . . . . .
H1 H -0.006673 0.532344 0.269696 0.022 Uiso 1 1 calc R U . . .
C25 C 0.2427(3) 0.6424(3) -0.1421(3) 0.0174(6) Uani 1 1 d . . . . .
H31 H 0.270294 0.571924 -0.101842 0.021 Uiso 1 1 calc R U . . .
N1 N 0.1879(3) 0.5269(2) 0.2140(2) 0.0143(5) Uani 1 1 d . . . . .
O2 O 0.2548(3) 0.2148(2) -0.1455(2) 0.0299(6) Uani 1 1 d . . . . .
O1 O 0.3847(3) 0.3305(2) -0.1691(2) 0.0293(6) Uani 1 1 d . . . . .
C16 C 0.1580(3) 0.7748(3) 0.0572(3) 0.0142(6) Uani 1 1 d . . . . .
C20 C 0.2227(3) 0.8580(3) -0.1170(3) 0.0206(7) Uani 1 1 d . . . . .
H23 H 0.260237 0.849997 -0.201013 0.025 Uiso 1 1 calc R U . . .
C4 C 0.2494(3) 0.4397(3) 0.2774(3) 0.0152(6) Uani 1 1 d . . . . .
C27 C 0.1106(4) 0.6588(3) -0.1475(3) 0.0255(7) Uani 1 1 d . . . . .
H35 H 0.033236 0.683516 -0.066349 0.038 Uiso 1 1 calc R U . . .
H36 H 0.128289 0.580423 -0.187278 0.038 Uiso 1 1 calc R U . . .
H37 H 0.085740 0.722987 -0.192349 0.038 Uiso 1 1 calc R U . . .
C6 C 0.2823(4) 0.4056(3) 0.4507(3) 0.0228(7) Uani 1 1 d . . . . .
H3 H 0.270020 0.435300 0.525788 0.027 Uiso 1 1 calc R U . . .
C21 C 0.2096(3) 0.7588(3) -0.0664(3) 0.0157(6) Uani 1 1 d . . . . .
C18 C 0.1287(4) 0.9804(3) 0.0752(3) 0.0218(7) Uani 1 1 d . . . . .
H21 H 0.099888 1.056662 0.122082 0.026 Uiso 1 1 calc R U . . .
C22 C 0.0578(4) 0.8997(3) 0.2655(3) 0.0230(7) Uani 1 1 d . . . . .
H24 H 0.072204 0.816720 0.285198 0.028 Uiso 1 1 calc R U . . .
C17 C 0.1158(3) 0.8842(3) 0.1316(3) 0.0186(6) Uani 1 1 d . . . . .
C5 C 0.2296(3) 0.4898(3) 0.3873(3) 0.0179(6) Uani 1 1 d . . . . .
C8 C 0.3730(4) 0.2333(3) 0.2949(3) 0.0229(7) Uani 1 1 d . . . . .
H5 H 0.422679 0.146411 0.264580 0.027 Uiso 1 1 calc R U . . .
C19 C 0.1821(4) 0.9673(3) -0.0469(3) 0.0229(7) Uani 1 1 d . . . . .
H22 H 0.191130 1.033718 -0.082971 0.027 Uiso 1 1 calc R U . . .
C10 C 0.3419(3) 0.2606(3) 0.1090(3) 0.0185(6) Uani 1 1 d . . . . .
H6 H 0.322802 0.329271 0.065010 0.022 Uiso 1 1 calc R U . . .
C7 C 0.3519(4) 0.2796(3) 0.4051(3) 0.0266(7) Uani 1 1 d . . . . .
H4 H 0.385966 0.223820 0.449777 0.032 Uiso 1 1 calc R U . . .
C11 C 0.4918(4) 0.1585(3) 0.0315(3) 0.0236(7) Uani 1 1 d . . . . .
H7 H 0.558101 0.187187 0.028558 0.035 Uiso 1 1 calc R U . . .
H8 H 0.506004 0.138666 -0.049374 0.035 Uiso 1 1 calc R U . . .
H9 H 0.507094 0.084334 0.065892 0.035 Uiso 1 1 calc R U . . .
C13 C 0.1547(4) 0.6283(3) 0.4379(3) 0.0214(7) Uani 1 1 d . . . . .
H13 H 0.128266 0.672684 0.378796 0.06(3) Uiso 0.67(3) 1 calc R . P A 1
H14 H 0.171819 0.668997 0.367756 0.03(3) Uiso 0.33(3) 1 calc R . P A 2
C9 C 0.3219(3) 0.3133(3) 0.2278(3) 0.0173(6) Uani 1 1 d . . . . .
C12 C 0.2376(4) 0.2112(4) 0.1294(3) 0.0294(8) Uani 1 1 d . . . . .
H10 H 0.254629 0.143572 0.172354 0.044 Uiso 1 1 calc R U . . .
H11 H 0.249399 0.180500 0.052360 0.044 Uiso 1 1 calc R U . . .
H12 H 0.142020 0.278007 0.176732 0.044 Uiso 1 1 calc R U . . .
C26 C 0.3628(4) 0.6088(3) -0.2679(3) 0.0244(7) Uani 1 1 d . . . . .
H32 H 0.332601 0.670158 -0.313408 0.037 Uiso 1 1 calc R U . . .
H33 H 0.389781 0.526617 -0.307583 0.037 Uiso 1 1 calc R U . . .
H34 H 0.443064 0.608220 -0.263494 0.037 Uiso 1 1 calc R U . . .
C24 C -0.1001(4) 0.9881(4) 0.3306(3) 0.0376(9) Uani 1 1 d . . . . .
H28 H -0.117454 1.070536 0.313055 0.056 Uiso 1 1 calc R U . . .
H29 H -0.135096 0.993460 0.416736 0.056 Uiso 1 1 calc R U . . .
H30 H -0.148636 0.956795 0.303412 0.056 Uiso 1 1 calc R U . . .
C23 C 0.1353(5) 0.9431(5) 0.3102(4) 0.0440(11) Uani 1 1 d . . . . .
H25 H 0.235995 0.886888 0.266443 0.066 Uiso 1 1 calc R U . . .
H26 H 0.102193 0.943372 0.395574 0.066 Uiso 1 1 calc R U . . .
H27 H 0.117442 1.027046 0.297397 0.066 Uiso 1 1 calc R U . . .
F3 F 0.573(3) 0.069(2) -0.301(3) 0.037(3) Uani 0.66(8) 1 d . . P B 1
F2 F 0.466(3) 0.0800(13) -0.3988(19) 0.041(3) Uani 0.66(8) 1 d . . P B 1
F1 F 0.557(2) 0.1855(16) -0.4232(13) 0.048(3) Uani 0.66(8) 1 d . . P B 1
C28 C 0.4864(4) 0.1470(4) -0.3370(4) 0.0325(9) Uani 1 1 d . . . . .
C14 C 0.2460(11) 0.6714(10) 0.4595(13) 0.038(3) Uani 0.67(3) 1 d . . P A 1
H15 H 0.193555 0.760832 0.492018 0.057 Uiso 0.67(3) 1 calc R U P A 1
H16 H 0.274127 0.628134 0.516540 0.057 Uiso 0.67(3) 1 calc R U P A 1
H17 H 0.329594 0.653137 0.384106 0.057 Uiso 0.67(3) 1 calc R U P A 1
C15 C 0.0189(10) 0.6641(7) 0.5557(12) 0.038(3) Uani 0.67(3) 1 d . . P A 1
H18 H -0.040531 0.636282 0.541925 0.056 Uiso 0.67(3) 1 calc R U P A 1
H19 H 0.042736 0.624454 0.616056 0.056 Uiso 0.67(3) 1 calc R U P A 1
H20 H -0.031437 0.754232 0.583705 0.056 Uiso 0.67(3) 1 calc R U P A 1
C30 C -0.0015(16) 0.6788(14) 0.508(2) 0.030(4) Uani 0.33(3) 1 d . . P A 2
H41 H -0.045007 0.767971 0.538586 0.045 Uiso 0.33(3) 1 calc R U P A 2
H42 H -0.037617 0.664230 0.455932 0.045 Uiso 0.33(3) 1 calc R U P A 2
H43 H -0.023571 0.637112 0.574737 0.045 Uiso 0.33(3) 1 calc R U P A 2
C29 C 0.218(3) 0.6630(19) 0.508(2) 0.032(5) Uani 0.33(3) 1 d . . P A 2
H38 H 0.319542 0.627872 0.458147 0.048 Uiso 0.33(3) 1 calc R U P A 2
H39 H 0.176509 0.753380 0.528877 0.048 Uiso 0.33(3) 1 calc R U P A 2
H40 H 0.198270 0.629865 0.580710 0.048 Uiso 0.33(3) 1 calc R U P A 2
F6 F 0.547(5) 0.073(4) -0.271(4) 0.032(5) Uani 0.34(8) 1 d . . P B 2
F5 F 0.429(5) 0.083(3) -0.374(4) 0.041(5) Uani 0.34(8) 1 d . . P B 2
F4 F 0.582(4) 0.190(3) -0.414(3) 0.052(7) Uani 0.34(8) 1 d . . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 C1 2.095(3) . ?
Te1 Te1 2.7923(4) 2_665 ?
S1 O1 1.442(3) . ?
S1 O3 1.443(2) . ?
S1 O2 1.446(3) . ?
S1 C28 1.826(4) . ?
C1 N2 1.351(4) . ?
C1 N1 1.352(4) . ?
C3 C2 1.348(5) . ?
C3 N2 1.382(4) . ?
N2 C16 1.463(4) . ?
C2 N1 1.382(4) . ?
C25 C21 1.524(4) . ?
C25 C26 1.526(4) . ?
C25 C27 1.534(5) . ?
N1 C4 1.462(4) . ?
C16 C21 1.396(5) . ?
C16 C17 1.405(4) . ?
C20 C19 1.382(5) . ?
C20 C21 1.400(5) . ?
C4 C9 1.394(4) . ?
C4 C5 1.407(4) . ?
C6 C7 1.381(5) . ?
C6 C5 1.400(5) . ?
C18 C19 1.379(5) . ?
C18 C17 1.397(5) . ?
C22 C17 1.513(5) . ?
C22 C23 1.525(5) . ?
C22 C24 1.536(5) . ?
C5 C13 1.521(4) . ?
C8 C7 1.389(5) . ?
C8 C9 1.401(4) . ?
C10 C9 1.523(4) . ?
C10 C12 1.529(5) . ?
C10 C11 1.532(4) . ?
C13 C30 1.504(15) . ?
C13 C14 1.512(11) . ?
C13 C15 1.547(8) . ?
C13 C29 1.546(19) . ?
F3 C28 1.32(2) . ?
F2 C28 1.298(17) . ?
F1 C28 1.291(18) . ?
C28 F6 1.40(5) . ?
C28 F5 1.42(3) . ?
C28 F4 1.44(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Te1 Te1 89.32(7) . 2_665 ?
O1 S1 O3 115.37(15) . . ?
O1 S1 O2 115.15(16) . . ?
O3 S1 O2 114.70(15) . . ?
O1 S1 C28 102.95(18) . . ?
O3 S1 C28 103.44(17) . . ?
O2 S1 C28 102.69(18) . . ?
N2 C1 N1 106.6(2) . . ?
N2 C1 Te1 127.2(2) . . ?
N1 C1 Te1 126.0(2) . . ?
C2 C3 N2 106.9(3) . . ?
C1 N2 C3 109.7(3) . . ?
C1 N2 C16 124.3(2) . . ?
C3 N2 C16 125.2(2) . . ?
C3 C2 N1 107.6(3) . . ?
C21 C25 C26 113.2(3) . . ?
C21 C25 C27 109.4(2) . . ?
C26 C25 C27 110.2(3) . . ?
C1 N1 C2 109.2(3) . . ?
C1 N1 C4 125.4(2) . . ?
C2 N1 C4 125.0(3) . . ?
C21 C16 C17 123.9(3) . . ?
C21 C16 N2 119.4(3) . . ?
C17 C16 N2 116.7(3) . . ?
C19 C20 C21 121.2(3) . . ?
C9 C4 C5 123.8(3) . . ?
C9 C4 N1 119.1(3) . . ?
C5 C4 N1 117.1(3) . . ?
C7 C6 C5 120.6(3) . . ?
C16 C21 C20 116.6(3) . . ?
C16 C21 C25 122.0(3) . . ?
C20 C21 C25 121.3(3) . . ?
C19 C18 C17 121.6(3) . . ?
C17 C22 C23 111.7(3) . . ?
C17 C22 C24 111.5(3) . . ?
C23 C22 C24 110.6(3) . . ?
C18 C17 C16 116.2(3) . . ?
C18 C17 C22 121.0(3) . . ?
C16 C17 C22 122.8(3) . . ?
C6 C5 C4 116.9(3) . . ?
C6 C5 C13 120.1(3) . . ?
C4 C5 C13 123.1(3) . . ?
C7 C8 C9 120.8(3) . . ?
C18 C19 C20 120.4(3) . . ?
C9 C10 C12 110.4(3) . . ?
C9 C10 C11 111.8(3) . . ?
C12 C10 C11 110.2(3) . . ?
C6 C7 C8 121.1(3) . . ?
C30 C13 C5 112.4(6) . . ?
C14 C13 C5 112.4(5) . . ?
C14 C13 C15 109.3(5) . . ?
C5 C13 C15 110.7(4) . . ?
C30 C13 C29 113.0(9) . . ?
C5 C13 C29 112.0(8) . . ?
C4 C9 C8 116.8(3) . . ?
C4 C9 C10 123.1(3) . . ?
C8 C9 C10 120.0(3) . . ?
F1 C28 F2 98(2) . . ?
F1 C28 F3 107.5(11) . . ?
F2 C28 F3 106.5(13) . . ?
F6 C28 F5 106(3) . . ?
F6 C28 F4 108(2) . . ?
F5 C28 F4 126(4) . . ?
F1 C28 S1 111.5(7) . . ?
F2 C28 S1 116.0(11) . . ?
F3 C28 S1 115.5(12) . . ?
F6 C28 S1 102.8(17) . . ?
F5 C28 S1 101.8(17) . . ?
F4 C28 S1 110.3(13) . . ?

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
N1 C1 N2 C3 -0.4(3) . . . . ?
Te1 C1 N2 C3 -175.2(2) . . . . ?
N1 C1 N2 C16 169.5(2) . . . . ?
Te1 C1 N2 C16 -5.3(4) . . . . ?
C2 C3 N2 C1 0.1(3) . . . . ?
C2 C3 N2 C16 -169.7(3) . . . . ?
N2 C3 C2 N1 0.2(3) . . . . ?
N2 C1 N1 C2 0.6(3) . . . . ?
Te1 C1 N1 C2 175.5(2) . . . . ?
N2 C1 N1 C4 -172.8(3) . . . . ?
Te1 C1 N1 C4 2.1(4) . . . . ?
C3 C2 N1 C1 -0.5(3) . . . . ?
C3 C2 N1 C4 172.9(3) . . . . ?
C1 N2 C16 C21 97.5(3) . . . . ?
C3 N2 C16 C21 -94.1(4) . . . . ?
C1 N2 C16 C17 -81.6(4) . . . . ?
C3 N2 C16 C17 86.8(4) . . . . ?
C1 N1 C4 C9 -99.5(3) . . . . ?
C2 N1 C4 C9 88.1(4) . . . . ?
C1 N1 C4 C5 81.3(4) . . . . ?
C2 N1 C4 C5 -91.1(4) . . . . ?
C17 C16 C21 C20 2.0(5) . . . . ?
N2 C16 C21 C20 -177.1(3) . . . . ?
C17 C16 C21 C25 -174.8(3) . . . . ?
N2 C16 C21 C25 6.2(4) . . . . ?
C19 C20 C21 C16 -2.0(5) . . . . ?
C19 C20 C21 C25 174.8(3) . . . . ?
C26 C25 C21 C16 -148.9(3) . . . . ?
C27 C25 C21 C16 87.8(4) . . . . ?
C26 C25 C21 C20 34.5(4) . . . . ?
C27 C25 C21 C20 -88.8(4) . . . . ?
C19 C18 C17 C16 -1.1(5) . . . . ?
C19 C18 C17 C22 179.6(3) . . . . ?
C21 C16 C17 C18 -0.5(5) . . . . ?
N2 C16 C17 C18 178.6(3) . . . . ?
C21 C16 C17 C22 178.9(3) . . . . ?
N2 C16 C17 C22 -2.1(4) . . . . ?
C23 C22 C17 C18 -53.1(4) . . . . ?
C24 C22 C17 C18 71.2(4) . . . . ?
C23 C22 C17 C16 127.6(4) . . . . ?
C24 C22 C17 C16 -108.1(4) . . . . ?
C7 C6 C5 C4 0.9(5) . . . . ?
C7 C6 C5 C13 -179.2(3) . . . . ?
C9 C4 C5 C6 -2.5(5) . . . . ?
N1 C4 C5 C6 176.7(3) . . . . ?
C9 C4 C5 C13 177.7(3) . . . . ?
N1 C4 C5 C13 -3.1(4) . . . . ?
C17 C18 C19 C20 1.0(5) . . . . ?
C21 C20 C19 C18 0.6(5) . . . . ?
C5 C6 C7 C8 0.8(5) . . . . ?
C9 C8 C7 C6 -1.1(5) . . . . ?
C6 C5 C13 C30 -93.9(13) . . . . ?
C4 C5 C13 C30 85.9(12) . . . . ?
C6 C5 C13 C14 58.6(8) . . . . ?
C4 C5 C13 C14 -121.6(7) . . . . ?
C6 C5 C13 C15 -63.9(8) . . . . ?
C4 C5 C13 C15 116.0(8) . . . . ?
C6 C5 C13 C29 34.6(13) . . . . ?
C4 C5 C13 C29 -145.6(13) . . . . ?
C5 C4 C9 C8 2.1(5) . . . . ?
N1 C4 C9 C8 -177.0(3) . . . . ?
C5 C4 C9 C10 179.8(3) . . . . ?
N1 C4 C9 C10 0.6(4) . . . . ?
C7 C8 C9 C4 -0.3(5) . . . . ?
C7 C8 C9 C10 -178.0(3) . . . . ?
C12 C10 C9 C4 -100.6(4) . . . . ?
C11 C10 C9 C4 136.4(3) . . . . ?
C12 C10 C9 C8 77.0(4) . . . . ?
C11 C10 C9 C8 -46.1(4) . . . . ?
O1 S1 C28 F1 -69.3(12) . . . . ?
O3 S1 C28 F1 51.2(12) . . . . ?
O2 S1 C28 F1 170.8(12) . . . . ?
O1 S1 C28 F2 179.5(10) . . . . ?
O3 S1 C28 F2 -60.0(10) . . . . ?
O2 S1 C28 F2 59.6(10) . . . . ?
O1 S1 C28 F3 53.9(14) . . . . ?
O3 S1 C28 F3 174.3(14) . . . . ?
O2 S1 C28 F3 -66.1(14) . . . . ?
O1 S1 C28 F6 61(2) . . . . ?
O3 S1 C28 F6 -178(2) . . . . ?
O2 S1 C28 F6 -59(2) . . . . ?
O1 S1 C28 F5 171.2(15) . . . . ?
O3 S1 C28 F5 -68.4(15) . . . . ?
O2 S1 C28 F5 51.3(16) . . . . ?
O1 S1 C28 F4 -53(2) . . . . ?
O3 S1 C28 F4 67(2) . . . . ?
O2 S1 C28 F4 -173(2) . . . . ?

_refine_diff_density_max         2.238
_refine_diff_density_min         -1.713
_refine_diff_density_rms         0.145

####################################################################### 
# 
# 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_033
_database_code_depnum_ccdc_archive 'CCDC 1911762'
loop_
_audit_author_name
_audit_author_address
'Norio Nakata'
;Saitama University
Japan
;
_audit_update_record             
;
2019-05-23 deposited with the CCDC.	2019-06-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H72 N4 Te2, 2(C24 B F20), 2 (C2 H3 N)'
_chemical_formula_sum            'C106 H78 B2 F40 N6 Te2'
_chemical_formula_weight         2472.56

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.0816(8)
_cell_length_b                   18.5142(13)
_cell_length_c                   25.3460(18)
_cell_angle_alpha                90
_cell_angle_beta                 101.5380(10)
_cell_angle_gamma                90
_cell_volume                     5095.1(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9254
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      27.57

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_F_000             2460
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.698
_shelx_estimated_absorpt_T_min   0.873
_shelx_estimated_absorpt_T_max   0.953
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8730
_exptl_absorpt_correction_T_max  0.9528
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_monochromator  'Bruker Helios multilayered confocal mirror'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            28629
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.372
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             11440
_reflns_number_gt                9659
_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       'Bruker APEX-II'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_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)+(0.0417P)²] 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         11440
_refine_ls_number_parameters     712
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0278
_refine_ls_wR_factor_ref         0.0748
_refine_ls_wR_factor_gt          0.0722
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.50432(2) 0.06135(2) 0.53219(2) 0.02123(5) Uani 1 1 d . . . . .
F16 F 0.94950(10) 0.56986(5) 0.37991(5) 0.0258(2) Uani 1 1 d . . . . .
F20 F 0.54796(9) 0.57194(5) 0.27098(5) 0.0232(2) Uani 1 1 d . . . . .
F1 F 0.51844(9) 0.55112(5) 0.37462(5) 0.0259(2) Uani 1 1 d . . . . .
F5 F 0.90422(9) 0.45270(5) 0.45937(4) 0.0230(2) Uani 1 1 d . . . . .
F11 F 0.69934(9) 0.46041(6) 0.23436(4) 0.0241(2) Uani 1 1 d . . . . .
F19 F 0.58738(10) 0.70356(5) 0.23866(4) 0.0285(2) Uani 1 1 d . . . . .
F10 F 0.75469(9) 0.34108(5) 0.40182(4) 0.0254(2) Uani 1 1 d . . . . .
F6 F 0.95070(9) 0.48790(6) 0.29072(4) 0.0252(2) Uani 1 1 d . . . . .
F3 F 0.65429(12) 0.56839(6) 0.56112(5) 0.0350(3) Uani 1 1 d . . . . .
F15 F 0.51559(9) 0.39748(6) 0.38163(4) 0.0263(2) Uani 1 1 d . . . . .
F14 F 0.34531(9) 0.32380(6) 0.31580(5) 0.0336(3) Uani 1 1 d . . . . .
F4 F 0.86242(10) 0.49595(6) 0.55373(4) 0.0299(3) Uani 1 1 d . . . . .
F13 F 0.34449(10) 0.31724(6) 0.20778(5) 0.0367(3) Uani 1 1 d . . . . .
F9 F 0.93017(10) 0.24207(6) 0.40544(5) 0.0333(3) Uani 1 1 d . . . . .
F12 F 0.52514(10) 0.38652(6) 0.16863(4) 0.0319(3) Uani 1 1 d . . . . .
F2 F 0.48189(10) 0.59535(6) 0.47048(5) 0.0321(3) Uani 1 1 d . . . . .
F17 F 0.98803(10) 0.70186(6) 0.34424(5) 0.0345(3) Uani 1 1 d . . . . .
F7 F 1.12181(10) 0.38878(6) 0.29422(5) 0.0379(3) Uani 1 1 d . . . . .
F18 F 0.80668(11) 0.77061(6) 0.27275(5) 0.0342(3) Uani 1 1 d . . . . .
F8 F 1.11943(10) 0.26485(6) 0.35276(5) 0.0384(3) Uani 1 1 d . . . . .
C35 C 0.94095(17) 0.42891(9) 0.32138(7) 0.0206(4) Uani 1 1 d . . . . .
N2 N 0.47258(13) 0.20756(7) 0.48259(6) 0.0165(3) Uani 1 1 d . . . . .
C38 C 0.93566(17) 0.30397(10) 0.37759(8) 0.0242(4) Uani 1 1 d . . . . .
C46 C 0.74989(16) 0.56088(9) 0.32520(7) 0.0177(4) Uani 1 1 d . . . . .
C2 C 0.41768(17) 0.20347(9) 0.39431(8) 0.0226(4) Uani 1 1 d . . . . .
H1 H 0.394208 0.216007 0.357331 0.027 Uiso 1 1 calc R U . . .
C40 C 0.61517(16) 0.43592(8) 0.31155(8) 0.0182(4) Uani 1 1 d . . . . .
C5 C 0.29925(17) 0.03710(9) 0.37434(7) 0.0209(4) Uani 1 1 d . . . . .
C47 C 0.85777(16) 0.59996(10) 0.34324(7) 0.0202(4) Uani 1 1 d . . . . .
C42 C 0.52304(17) 0.39009(10) 0.22156(8) 0.0241(4) Uani 1 1 d . . . . .
C32 C 0.77864(17) 0.50947(9) 0.50904(7) 0.0224(4) Uani 1 1 d . . . . .
N1 N 0.43443(13) 0.13403(7) 0.41546(6) 0.0179(3) Uani 1 1 d . . . . .
C7 C 0.3832(2) -0.05562(10) 0.32470(8) 0.0298(5) Uani 1 1 d . . . . .
H4 H 0.372313 -0.099526 0.304915 0.036 Uiso 1 1 calc R U . . .
C3 C 0.44110(16) 0.24957(9) 0.43627(7) 0.0208(4) Uani 1 1 d . . . . .
H2 H 0.436937 0.300788 0.434588 0.025 Uiso 1 1 calc R U . . .
C29 C 0.60729(16) 0.53565(9) 0.41811(7) 0.0212(4) Uani 1 1 d . . . . .
C10 C 0.19093(17) 0.07010(9) 0.39398(8) 0.0254(4) Uani 1 1 d . . . . .
H6 H 0.219282 0.116580 0.412469 0.030 Uiso 1 1 calc R U . . .
C50 C 0.67833(16) 0.66935(9) 0.27280(7) 0.0203(4) Uani 1 1 d . . . . .
C16 C 0.50205(16) 0.23114(9) 0.53811(7) 0.0185(4) Uani 1 1 d . . . . .
C41 C 0.61145(16) 0.42818(9) 0.25661(8) 0.0199(4) Uani 1 1 d . . . . .
C30 C 0.58607(17) 0.55879(9) 0.46713(8) 0.0235(4) Uani 1 1 d . . . . .
C34 C 0.84598(16) 0.42232(9) 0.34907(7) 0.0184(4) Uani 1 1 d . . . . .
C33 C 0.79623(16) 0.48730(9) 0.45889(7) 0.0195(4) Uani 1 1 d . . . . .
C28 C 0.71180(15) 0.49824(9) 0.41103(7) 0.0181(4) Uani 1 1 d . . . . .
C9 C 0.51716(18) 0.04216(10) 0.36387(7) 0.0231(4) Uani 1 1 d . . . . .
C51 C 0.66111(15) 0.60008(9) 0.29041(7) 0.0185(4) Uani 1 1 d . . . . .
C37 C 1.03039(17) 0.31499(10) 0.35112(8) 0.0274(4) Uani 1 1 d . . . . .
C49 C 0.78860(17) 0.70360(9) 0.29030(7) 0.0234(4) Uani 1 1 d . . . . .
C4 C 0.41690(17) 0.06817(9) 0.38397(7) 0.0194(4) Uani 1 1 d . . . . .
C21 C 0.62552(16) 0.24711(9) 0.56075(7) 0.0196(4) Uani 1 1 d . . . . .
C39 C 0.84598(16) 0.35648(9) 0.37537(7) 0.0204(4) Uani 1 1 d . . . . .
C1 C 0.46766(15) 0.13770(9) 0.46905(7) 0.0157(3) Uani 1 1 d . . . . .
C45 C 0.52271(16) 0.39802(9) 0.32900(8) 0.0214(4) Uani 1 1 d . . . . .
C25 C 0.72687(16) 0.24635(10) 0.52823(8) 0.0244(4) Uani 1 1 d . . . . .
H30 H 0.688312 0.236337 0.489783 0.029 Uiso 1 1 calc R U . . .
C44 C 0.43224(16) 0.35881(9) 0.29533(8) 0.0246(4) Uani 1 1 d . . . . .
C31 C 0.67199(18) 0.54556(10) 0.51286(8) 0.0251(4) Uani 1 1 d . . . . .
C8 C 0.49646(19) -0.02133(10) 0.33342(7) 0.0279(4) Uani 1 1 d . . . . .
H5 H 0.561220 -0.041212 0.318486 0.033 Uiso 1 1 calc R U . . .
C20 C 0.65177(18) 0.26442(9) 0.61516(8) 0.0254(4) Uani 1 1 d . . . . .
H22 H 0.734289 0.275028 0.632137 0.031 Uiso 1 1 calc R U . . .
B1 B 0.73096(17) 0.47955(10) 0.34954(8) 0.0173(4) Uani 1 1 d . . . . .
C6 C 0.28589(18) -0.02693(10) 0.34434(7) 0.0263(4) Uani 1 1 d . . . . .
H3 H 0.208651 -0.051029 0.337379 0.032 Uiso 1 1 calc R U . . .
C17 C 0.40642(17) 0.23282(9) 0.56696(8) 0.0243(4) Uani 1 1 d . . . . .
C48 C 0.87914(17) 0.66882(10) 0.32614(7) 0.0232(4) Uani 1 1 d . . . . .
C43 C 0.43199(17) 0.35480(9) 0.24146(8) 0.0263(4) Uani 1 1 d . . . . .
C36 C 1.03241(17) 0.37765(11) 0.32234(8) 0.0264(4) Uani 1 1 d . . . . .
C22 C 0.27281(17) 0.21698(10) 0.54080(9) 0.0282(4) Uani 1 1 d . . . . .
H23 H 0.273423 0.185738 0.508666 0.034 Uiso 1 1 calc R U . . .
C13 C 0.64047(18) 0.08175(10) 0.37322(8) 0.0279(4) Uani 1 1 d . . . . .
H13 H 0.640086 0.118496 0.402102 0.033 Uiso 1 1 calc R U . . .
C27 C 0.79189(19) 0.31904(11) 0.53081(9) 0.0336(5) Uani 1 1 d . . . . .
H34 H 0.731557 0.356924 0.517705 0.050 Uiso 1 1 calc R U . . .
H35 H 0.854098 0.317615 0.508260 0.050 Uiso 1 1 calc R U . . .
H36 H 0.831874 0.329398 0.568138 0.050 Uiso 1 1 calc R U . . .
C12 C 0.08623(19) 0.08748(11) 0.34656(9) 0.0354(5) Uani 1 1 d . . . . .
H10 H 0.117464 0.118066 0.320712 0.053 Uiso 1 1 calc R U . . .
H11 H 0.020550 0.113012 0.359665 0.053 Uiso 1 1 calc R U . . .
H12 H 0.053561 0.042490 0.328892 0.053 Uiso 1 1 calc R U . . .
C19 C 0.5608(2) 0.26654(11) 0.64509(9) 0.0344(5) Uani 1 1 d . . . . .
H21 H 0.581301 0.278232 0.682303 0.041 Uiso 1 1 calc R U . . .
C24 C 0.2044(2) 0.28669(12) 0.52078(11) 0.0442(6) Uani 1 1 d . . . . .
H27 H 0.205424 0.319430 0.551243 0.066 Uiso 1 1 calc R U . . .
H28 H 0.118983 0.275275 0.503996 0.066 Uiso 1 1 calc R U . . .
H29 H 0.244992 0.309979 0.494274 0.066 Uiso 1 1 calc R U . . .
C18 C 0.4391(2) 0.25168(11) 0.62117(9) 0.0356(5) Uani 1 1 d . . . . .
H20 H 0.377178 0.254450 0.642153 0.043 Uiso 1 1 calc R U . . .
C53 C 0.2687(2) 0.06165(12) 0.18685(12) 0.0546(7) Uani 1 1 d . . . . .
H37 H 0.187588 0.074752 0.165722 0.082 Uiso 1 1 calc R U . . .
H38 H 0.264673 0.013316 0.202166 0.082 Uiso 1 1 calc R U . . .
H39 H 0.329283 0.061851 0.163504 0.082 Uiso 1 1 calc R U . . .
N3 N 0.3330(2) 0.15463(12) 0.26331(9) 0.0589(6) Uani 1 1 d . . . . .
C52 C 0.3049(2) 0.11350(12) 0.23000(10) 0.0403(5) Uani 1 1 d . . . . .
C14 C 0.7505(2) 0.03140(12) 0.39204(10) 0.0405(5) Uani 1 1 d . . . . .
H14 H 0.739081 0.005235 0.424305 0.061 Uiso 1 1 calc R U . . .
H15 H 0.826310 0.059986 0.400456 0.061 Uiso 1 1 calc R U . . .
H16 H 0.756303 -0.003208 0.363408 0.061 Uiso 1 1 calc R U . . .
C26 C 0.82051(19) 0.18623(11) 0.54796(12) 0.0458(6) Uani 1 1 d . . . . .
H31 H 0.883058 0.185374 0.525562 0.069 Uiso 1 1 calc R U . . .
H32 H 0.778035 0.139551 0.545398 0.069 Uiso 1 1 calc R U . . .
H33 H 0.860183 0.195401 0.585504 0.069 Uiso 1 1 calc R U . . .
C23 C 0.2049(2) 0.17567(12) 0.57831(10) 0.0403(5) Uani 1 1 d . . . . .
H24 H 0.254717 0.134261 0.593838 0.060 Uiso 1 1 calc R U . . .
H25 H 0.125562 0.158565 0.557839 0.060 Uiso 1 1 calc R U . . .
H26 H 0.191010 0.207737 0.607271 0.060 Uiso 1 1 calc R U . . .
C11 C 0.14413(19) 0.02185(12) 0.43450(9) 0.0366(5) Uani 1 1 d . . . . .
H7 H 0.111618 -0.023164 0.416837 0.055 Uiso 1 1 calc R U . . .
H8 H 0.078669 0.046955 0.448073 0.055 Uiso 1 1 calc R U . . .
H9 H 0.212093 0.010828 0.464579 0.055 Uiso 1 1 calc R U . . .
C15 C 0.6552(2) 0.12197(12) 0.32208(9) 0.0410(5) Uani 1 1 d . . . . .
H17 H 0.658273 0.087012 0.293347 0.062 Uiso 1 1 calc R U . . .
H18 H 0.731672 0.150075 0.329363 0.062 Uiso 1 1 calc R U . . .
H19 H 0.585086 0.154549 0.310819 0.062 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 C1 2.1129(16) . ?
Te1 Te1 2.7873(3) 3_656 ?
F16 C47 1.353(2) . ?
F20 C51 1.3561(19) . ?
F1 C29 1.354(2) . ?
F5 C33 1.3553(19) . ?
F11 C41 1.357(2) . ?
F19 C50 1.348(2) . ?
F10 C39 1.351(2) . ?
F6 C35 1.3572(19) . ?
F3 C31 1.345(2) . ?
F15 C45 1.352(2) . ?
F14 C44 1.348(2) . ?
F4 C32 1.337(2) . ?
F13 C43 1.350(2) . ?
F9 C38 1.354(2) . ?
F12 C42 1.348(2) . ?
F2 C30 1.356(2) . ?
F17 C48 1.349(2) . ?
F7 C36 1.347(2) . ?
F18 C49 1.3464(19) . ?
F8 C37 1.349(2) . ?
C35 C34 1.382(2) . ?
C35 C36 1.385(2) . ?
N2 C1 1.336(2) . ?
N2 C3 1.393(2) . ?
N2 C16 1.447(2) . ?
C38 C37 1.370(3) . ?
C38 C39 1.383(2) . ?
C46 C51 1.387(2) . ?
C46 C47 1.394(2) . ?
C46 B1 1.657(2) . ?
C2 C3 1.348(3) . ?
C2 N1 1.391(2) . ?
C40 C45 1.385(2) . ?
C40 C41 1.392(3) . ?
C40 B1 1.653(3) . ?
C5 C6 1.400(2) . ?
C5 C4 1.401(3) . ?
C5 C10 1.517(3) . ?
C47 C48 1.382(2) . ?
C42 C43 1.380(3) . ?
C42 C41 1.378(3) . ?
C32 C31 1.378(3) . ?
C32 C33 1.386(2) . ?
N1 C1 1.336(2) . ?
N1 C4 1.449(2) . ?
C7 C8 1.384(3) . ?
C7 C6 1.382(3) . ?
C29 C30 1.378(3) . ?
C29 C28 1.391(2) . ?
C10 C11 1.528(3) . ?
C10 C12 1.529(3) . ?
C50 C49 1.369(3) . ?
C50 C51 1.384(2) . ?
C16 C17 1.403(2) . ?
C16 C21 1.405(2) . ?
C30 C31 1.367(3) . ?
C34 C39 1.389(2) . ?
C34 B1 1.659(2) . ?
C33 C28 1.391(2) . ?
C28 B1 1.651(3) . ?
C9 C8 1.400(3) . ?
C9 C4 1.397(3) . ?
C9 C13 1.527(3) . ?
C37 C36 1.373(3) . ?
C49 C48 1.372(3) . ?
C21 C20 1.389(3) . ?
C21 C25 1.520(3) . ?
C45 C44 1.385(3) . ?
C25 C27 1.522(3) . ?
C25 C26 1.536(3) . ?
C44 C43 1.367(3) . ?
C20 C19 1.378(3) . ?
C17 C18 1.393(3) . ?
C17 C22 1.525(3) . ?
C22 C24 1.531(3) . ?
C22 C23 1.530(3) . ?
C13 C15 1.532(3) . ?
C13 C14 1.533(3) . ?
C19 C18 1.391(3) . ?
C53 C52 1.450(3) . ?
N3 C52 1.133(3) . ?

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 Te1 97.07(5) . 3_656 ?
F6 C35 C34 121.17(15) . . ?
F6 C35 C36 114.81(16) . . ?
C34 C35 C36 124.02(17) . . ?
C1 N2 C3 109.48(15) . . ?
C1 N2 C16 122.09(14) . . ?
C3 N2 C16 128.38(14) . . ?
F9 C38 C37 120.03(16) . . ?
F9 C38 C39 120.62(17) . . ?
C37 C38 C39 119.35(17) . . ?
C51 C46 C47 112.93(15) . . ?
C51 C46 B1 125.84(15) . . ?
C47 C46 B1 120.92(15) . . ?
C3 C2 N1 106.94(16) . . ?
C45 C40 C41 113.03(16) . . ?
C45 C40 B1 126.81(16) . . ?
C41 C40 B1 119.82(15) . . ?
C6 C5 C4 115.84(17) . . ?
C6 C5 C10 120.97(17) . . ?
C4 C5 C10 123.18(16) . . ?
F16 C47 C48 116.30(15) . . ?
F16 C47 C46 119.26(15) . . ?
C48 C47 C46 124.43(16) . . ?
F12 C42 C43 120.02(16) . . ?
F12 C42 C41 121.02(17) . . ?
C43 C42 C41 118.97(18) . . ?
F4 C32 C31 119.44(17) . . ?
F4 C32 C33 121.35(16) . . ?
C31 C32 C33 119.20(17) . . ?
C1 N1 C2 109.47(14) . . ?
C1 N1 C4 125.60(14) . . ?
C2 N1 C4 124.93(15) . . ?
C8 C7 C6 120.95(18) . . ?
C2 C3 N2 106.72(16) . . ?
F1 C29 C30 116.16(16) . . ?
F1 C29 C28 119.27(16) . . ?
C30 C29 C28 124.57(17) . . ?
C5 C10 C11 112.48(15) . . ?
C5 C10 C12 110.65(17) . . ?
C11 C10 C12 110.20(17) . . ?
F19 C50 C49 119.64(16) . . ?
F19 C50 C51 120.59(15) . . ?
C49 C50 C51 119.76(16) . . ?
C17 C16 C21 123.90(17) . . ?
C17 C16 N2 117.81(15) . . ?
C21 C16 N2 118.20(15) . . ?
F11 C41 C42 115.71(17) . . ?
F11 C41 C40 119.35(15) . . ?
C42 C41 C40 124.94(17) . . ?
F2 C30 C31 119.60(17) . . ?
F2 C30 C29 120.84(18) . . ?
C31 C30 C29 119.55(17) . . ?
C35 C34 C39 113.21(15) . . ?
C35 C34 B1 127.69(15) . . ?
C39 C34 B1 118.88(15) . . ?
F5 C33 C32 114.69(16) . . ?
F5 C33 C28 121.02(16) . . ?
C32 C33 C28 124.29(17) . . ?
C29 C28 C33 113.08(16) . . ?
C29 C28 B1 119.57(15) . . ?
C33 C28 B1 127.00(15) . . ?
C8 C9 C4 115.84(17) . . ?
C8 C9 C13 122.12(17) . . ?
C4 C9 C13 122.02(16) . . ?
F20 C51 C50 114.58(15) . . ?
F20 C51 C46 121.10(15) . . ?
C50 C51 C46 124.32(16) . . ?
F8 C37 C38 120.65(17) . . ?
F8 C37 C36 120.54(17) . . ?
C38 C37 C36 118.81(16) . . ?
F18 C49 C50 120.12(17) . . ?
F18 C49 C48 120.92(16) . . ?
C50 C49 C48 118.96(16) . . ?
C9 C4 C5 125.10(16) . . ?
C9 C4 N1 117.52(16) . . ?
C5 C4 N1 117.33(16) . . ?
C20 C21 C16 116.58(17) . . ?
C20 C21 C25 120.65(16) . . ?
C16 C21 C25 122.76(16) . . ?
F10 C39 C38 115.76(15) . . ?
F10 C39 C34 119.67(15) . . ?
C38 C39 C34 124.56(17) . . ?
N2 C1 N1 107.40(14) . . ?
N2 C1 Te1 117.47(12) . . ?
N1 C1 Te1 135.08(12) . . ?
F15 C45 C40 120.77(16) . . ?
F15 C45 C44 115.22(16) . . ?
C40 C45 C44 124.01(18) . . ?
C21 C25 C27 111.30(16) . . ?
C21 C25 C26 110.77(17) . . ?
C27 C25 C26 110.10(16) . . ?
F14 C44 C43 119.98(17) . . ?
F14 C44 C45 119.98(18) . . ?
C43 C44 C45 120.04(17) . . ?
F3 C31 C30 120.74(17) . . ?
F3 C31 C32 119.96(18) . . ?
C30 C31 C32 119.29(17) . . ?
C7 C8 C9 121.12(18) . . ?
C19 C20 C21 121.47(18) . . ?
C40 B1 C28 114.89(14) . . ?
C40 B1 C46 111.64(14) . . ?
C28 B1 C46 102.17(13) . . ?
C40 B1 C34 101.05(13) . . ?
C28 B1 C34 112.62(14) . . ?
C46 B1 C34 115.03(14) . . ?
C7 C6 C5 121.06(18) . . ?
C18 C17 C16 116.42(17) . . ?
C18 C17 C22 121.02(17) . . ?
C16 C17 C22 122.55(17) . . ?
F17 C48 C49 119.89(16) . . ?
F17 C48 C47 120.63(16) . . ?
C49 C48 C47 119.48(16) . . ?
F13 C43 C44 121.16(17) . . ?
F13 C43 C42 119.88(18) . . ?
C44 C43 C42 118.96(17) . . ?
F7 C36 C37 120.16(16) . . ?
F7 C36 C35 119.92(17) . . ?
C37 C36 C35 119.91(17) . . ?
C17 C22 C24 110.82(16) . . ?
C17 C22 C23 112.41(18) . . ?
C24 C22 C23 110.79(17) . . ?
C9 C13 C15 110.21(17) . . ?
C9 C13 C14 112.81(16) . . ?
C15 C13 C14 110.27(17) . . ?
C20 C19 C18 120.44(19) . . ?
C19 C18 C17 121.17(19) . . ?
N3 C52 C53 179.2(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C51 C46 C47 F16 176.11(15) . . . . ?
B1 C46 C47 F16 2.1(2) . . . . ?
C51 C46 C47 C48 -4.0(3) . . . . ?
B1 C46 C47 C48 -178.02(16) . . . . ?
C3 C2 N1 C1 -0.2(2) . . . . ?
C3 C2 N1 C4 179.14(16) . . . . ?
N1 C2 C3 N2 0.3(2) . . . . ?
C1 N2 C3 C2 -0.4(2) . . . . ?
C16 N2 C3 C2 -177.88(16) . . . . ?
C6 C5 C10 C11 64.6(2) . . . . ?
C4 C5 C10 C11 -116.3(2) . . . . ?
C6 C5 C10 C12 -59.1(2) . . . . ?
C4 C5 C10 C12 119.95(19) . . . . ?
C1 N2 C16 C17 -83.2(2) . . . . ?
C3 N2 C16 C17 94.1(2) . . . . ?
C1 N2 C16 C21 93.4(2) . . . . ?
C3 N2 C16 C21 -89.4(2) . . . . ?
F12 C42 C41 F11 -0.6(2) . . . . ?
C43 C42 C41 F11 178.85(15) . . . . ?
F12 C42 C41 C40 178.71(15) . . . . ?
C43 C42 C41 C40 -1.8(3) . . . . ?
C45 C40 C41 F11 -177.74(14) . . . . ?
B1 C40 C41 F11 -4.0(2) . . . . ?
C45 C40 C41 C42 2.9(2) . . . . ?
B1 C40 C41 C42 176.72(16) . . . . ?
F1 C29 C30 F2 -0.5(2) . . . . ?
C28 C29 C30 F2 179.62(16) . . . . ?
F1 C29 C30 C31 -179.59(15) . . . . ?
C28 C29 C30 C31 0.5(3) . . . . ?
F6 C35 C34 C39 175.97(16) . . . . ?
C36 C35 C34 C39 -4.2(3) . . . . ?
F6 C35 C34 B1 1.5(3) . . . . ?
C36 C35 C34 B1 -178.63(18) . . . . ?
F4 C32 C33 F5 -1.0(2) . . . . ?
C31 C32 C33 F5 179.61(15) . . . . ?
F4 C32 C33 C28 178.58(16) . . . . ?
C31 C32 C33 C28 -0.8(3) . . . . ?
F1 C29 C28 C33 178.84(15) . . . . ?
C30 C29 C28 C33 -1.3(3) . . . . ?
F1 C29 C28 B1 5.1(2) . . . . ?
C30 C29 C28 B1 -174.98(16) . . . . ?
F5 C33 C28 C29 -179.01(15) . . . . ?
C32 C33 C28 C29 1.4(3) . . . . ?
F5 C33 C28 B1 -5.9(3) . . . . ?
C32 C33 C28 B1 174.53(16) . . . . ?
F19 C50 C51 F20 -0.6(2) . . . . ?
C49 C50 C51 F20 179.23(16) . . . . ?
F19 C50 C51 C46 179.58(16) . . . . ?
C49 C50 C51 C46 -0.6(3) . . . . ?
C47 C46 C51 F20 -176.65(15) . . . . ?
B1 C46 C51 F20 -3.0(3) . . . . ?
C47 C46 C51 C50 3.2(3) . . . . ?
B1 C46 C51 C50 176.87(16) . . . . ?
F9 C38 C37 F8 -0.5(3) . . . . ?
C39 C38 C37 F8 179.73(17) . . . . ?
F9 C38 C37 C36 178.77(18) . . . . ?
C39 C38 C37 C36 -1.0(3) . . . . ?
F19 C50 C49 F18 -1.1(3) . . . . ?
C51 C50 C49 F18 179.05(16) . . . . ?
F19 C50 C49 C48 178.30(16) . . . . ?
C51 C50 C49 C48 -1.5(3) . . . . ?
C8 C9 C4 C5 -2.3(3) . . . . ?
C13 C9 C4 C5 176.07(17) . . . . ?
C8 C9 C4 N1 -179.67(15) . . . . ?
C13 C9 C4 N1 -1.3(3) . . . . ?
C6 C5 C4 C9 3.3(3) . . . . ?
C10 C5 C4 C9 -175.81(17) . . . . ?
C6 C5 C4 N1 -179.27(15) . . . . ?
C10 C5 C4 N1 1.6(2) . . . . ?
C1 N1 C4 C9 -93.3(2) . . . . ?
C2 N1 C4 C9 87.5(2) . . . . ?
C1 N1 C4 C5 89.1(2) . . . . ?
C2 N1 C4 C5 -90.1(2) . . . . ?
C17 C16 C21 C20 0.9(3) . . . . ?
N2 C16 C21 C20 -175.41(15) . . . . ?
C17 C16 C21 C25 -178.72(16) . . . . ?
N2 C16 C21 C25 4.9(2) . . . . ?
F9 C38 C39 F10 -0.8(3) . . . . ?
C37 C38 C39 F10 179.02(17) . . . . ?
F9 C38 C39 C34 178.16(17) . . . . ?
C37 C38 C39 C34 -2.1(3) . . . . ?
C35 C34 C39 F10 -176.66(16) . . . . ?
B1 C34 C39 F10 -1.7(2) . . . . ?
C35 C34 C39 C38 4.5(3) . . . . ?
B1 C34 C39 C38 179.46(17) . . . . ?
C3 N2 C1 N1 0.24(19) . . . . ?
C16 N2 C1 N1 177.95(14) . . . . ?
C3 N2 C1 Te1 -177.55(11) . . . . ?
C16 N2 C1 Te1 0.2(2) . . . . ?
C2 N1 C1 N2 -0.03(19) . . . . ?
C4 N1 C1 N2 -179.35(15) . . . . ?
C2 N1 C1 Te1 177.19(13) . . . . ?
C4 N1 C1 Te1 -2.1(3) . . . . ?
C41 C40 C45 F15 177.55(14) . . . . ?
B1 C40 C45 F15 4.3(3) . . . . ?
C41 C40 C45 C44 -2.6(2) . . . . ?
B1 C40 C45 C44 -175.87(16) . . . . ?
C20 C21 C25 C27 -57.1(2) . . . . ?
C16 C21 C25 C27 122.51(18) . . . . ?
C20 C21 C25 C26 65.7(2) . . . . ?
C16 C21 C25 C26 -114.6(2) . . . . ?
F15 C45 C44 F14 0.2(2) . . . . ?
C40 C45 C44 F14 -179.66(15) . . . . ?
F15 C45 C44 C43 -178.96(15) . . . . ?
C40 C45 C44 C43 1.2(3) . . . . ?
F2 C30 C31 F3 0.0(3) . . . . ?
C29 C30 C31 F3 179.13(16) . . . . ?
F2 C30 C31 C32 -178.88(16) . . . . ?
C29 C30 C31 C32 0.2(3) . . . . ?
F4 C32 C31 F3 1.6(3) . . . . ?
C33 C32 C31 F3 -179.02(15) . . . . ?
F4 C32 C31 C30 -179.48(16) . . . . ?
C33 C32 C31 C30 -0.1(3) . . . . ?
C6 C7 C8 C9 2.1(3) . . . . ?
C4 C9 C8 C7 -0.5(3) . . . . ?
C13 C9 C8 C7 -178.88(18) . . . . ?
C16 C21 C20 C19 -0.7(3) . . . . ?
C25 C21 C20 C19 178.93(17) . . . . ?
C45 C40 B1 C28 -18.1(2) . . . . ?
C41 C40 B1 C28 169.05(14) . . . . ?
C45 C40 B1 C46 -133.82(17) . . . . ?
C41 C40 B1 C46 53.3(2) . . . . ?
C45 C40 B1 C34 103.42(18) . . . . ?
C41 C40 B1 C34 -69.44(18) . . . . ?
C29 C28 B1 C40 -54.5(2) . . . . ?
C33 C28 B1 C40 132.79(17) . . . . ?
C29 C28 B1 C46 66.59(19) . . . . ?
C33 C28 B1 C46 -106.15(18) . . . . ?
C29 C28 B1 C34 -169.44(15) . . . . ?
C33 C28 B1 C34 17.8(2) . . . . ?
C51 C46 B1 C40 21.8(2) . . . . ?
C47 C46 B1 C40 -164.99(15) . . . . ?
C51 C46 B1 C28 -101.51(19) . . . . ?
C47 C46 B1 C28 71.73(19) . . . . ?
C51 C46 B1 C34 136.15(17) . . . . ?
C47 C46 B1 C34 -50.6(2) . . . . ?
C35 C34 B1 C40 105.8(2) . . . . ?
C39 C34 B1 C40 -68.40(19) . . . . ?
C35 C34 B1 C28 -131.12(19) . . . . ?
C39 C34 B1 C28 54.7(2) . . . . ?
C35 C34 B1 C46 -14.6(3) . . . . ?
C39 C34 B1 C46 171.22(16) . . . . ?
C8 C7 C6 C5 -1.0(3) . . . . ?
C4 C5 C6 C7 -1.6(3) . . . . ?
C10 C5 C6 C7 177.55(17) . . . . ?
C21 C16 C17 C18 0.0(3) . . . . ?
N2 C16 C17 C18 176.37(16) . . . . ?
C21 C16 C17 C22 178.44(17) . . . . ?
N2 C16 C17 C22 -5.2(3) . . . . ?
F18 C49 C48 F17 0.0(3) . . . . ?
C50 C49 C48 F17 -179.43(16) . . . . ?
F18 C49 C48 C47 -179.80(16) . . . . ?
C50 C49 C48 C47 0.8(3) . . . . ?
F16 C47 C48 F17 2.3(2) . . . . ?
C46 C47 C48 F17 -177.62(17) . . . . ?
F16 C47 C48 C49 -177.90(16) . . . . ?
C46 C47 C48 C49 2.2(3) . . . . ?
F14 C44 C43 F13 1.2(3) . . . . ?
C45 C44 C43 F13 -179.66(15) . . . . ?
F14 C44 C43 C42 -178.95(15) . . . . ?
C45 C44 C43 C42 0.2(3) . . . . ?
F12 C42 C43 F13 -0.6(3) . . . . ?
C41 C42 C43 F13 179.95(15) . . . . ?
F12 C42 C43 C44 179.57(15) . . . . ?
C41 C42 C43 C44 0.1(3) . . . . ?
F8 C37 C36 F7 1.8(3) . . . . ?
C38 C37 C36 F7 -177.47(18) . . . . ?
F8 C37 C36 C35 -179.47(18) . . . . ?
C38 C37 C36 C35 1.3(3) . . . . ?
F6 C35 C36 F7 0.1(3) . . . . ?
C34 C35 C36 F7 -179.73(17) . . . . ?
F6 C35 C36 C37 -178.61(17) . . . . ?
C34 C35 C36 C37 1.5(3) . . . . ?
C18 C17 C22 C24 86.1(2) . . . . ?
C16 C17 C22 C24 -92.2(2) . . . . ?
C18 C17 C22 C23 -38.4(3) . . . . ?
C16 C17 C22 C23 143.22(18) . . . . ?
C8 C9 C13 C15 74.8(2) . . . . ?
C4 C9 C13 C15 -103.4(2) . . . . ?
C8 C9 C13 C14 -48.9(2) . . . . ?
C4 C9 C13 C14 132.83(19) . . . . ?
C21 C20 C19 C18 -0.4(3) . . . . ?
C20 C19 C18 C17 1.4(3) . . . . ?
C16 C17 C18 C19 -1.2(3) . . . . ?
C22 C17 C18 C19 -179.65(19) . . . . ?

_refine_diff_density_max         0.850
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.062

