#------------------------------------------------------------------------------
#$Date: 2022-04-19 17:22:03 +0300 (Tue, 19 Apr 2022) $
#$Revision: 274567 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/90/1559054.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1559054
loop_
_publ_author_name
'Pranckevicius, Conor'
'Weber, Marco'
'Krummenacher, Ivo'
'Phukan, Ashwini K.'
'Braunschweig, Holger'
_publ_section_title
;
 Phosphinoborylenes as stable sources of fleeting borylenes
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC04826G
_journal_year                    2020
_chemical_formula_moiety         'C30 H48 B2 N3 Te'
_chemical_formula_sum            'C30 H48 B2 N3 Te'
_chemical_formula_weight         599.93
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-07-23 deposited with the CCDC.	2020-09-10 downloaded from the CCDC.
;
_cell_angle_alpha                91.628(3)
_cell_angle_beta                 90.566(3)
_cell_angle_gamma                91.556(3)
_cell_formula_units_Z            4
_cell_length_a                   9.5211(10)
_cell_length_b                   15.9810(18)
_cell_length_c                   20.203(2)
_cell_measurement_reflns_used    9112
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.30
_cell_measurement_theta_min      2.36
_cell_volume                     3071.5(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1091
_diffrn_reflns_av_unetI/netI     0.1037
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            53916
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.680
_diffrn_reflns_theta_min         1.275
_diffrn_source                   'rotating anode'
_exptl_absorpt_coefficient_mu    0.991
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_description       block
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.147
_refine_diff_density_min         -1.569
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         14125
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0051P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.1000
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10359
_reflns_number_total             14125
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc04826g2.cif
_cod_data_source_block           copr087_0m
_cod_depositor_comments
;

2022-04-19
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C60 H96 B4 N6 Te2'
_cod_original_formula_weight         1199.86
_cod_original_formula_moiety         '2 (C30 H48 B2 N3 Te)'
_cod_original_formula_units_Z            2
_cod_database_code               1559054
_shelx_shelxl_version_number     2014/7
_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'
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 0.47483(2) 0.34992(2) 0.82659(2) 0.01698(7) Uani 1 1 d . . . . .
Te2 Te -0.02225(2) 0.64650(2) 0.67601(2) 0.01508(7) Uani 1 1 d . . . . .
N1 N 0.7486(3) 0.20429(15) 0.77450(13) 0.0104(6) Uani 1 1 d . . . . .
N2 N 0.4936(3) 0.24573(18) 0.99785(14) 0.0205(7) Uani 1 1 d . . . . .
N3 N 0.3702(3) 0.13768(17) 0.92726(15) 0.0190(7) Uani 1 1 d . . . . .
N4 N 0.2641(3) 0.79166(15) 0.73295(13) 0.0114(6) Uani 1 1 d . . . . .
N5 N 0.1056(3) 0.73432(18) 0.50641(14) 0.0220(7) Uani 1 1 d . . . . .
N6 N -0.0849(3) 0.82788(18) 0.54275(15) 0.0239(7) Uani 1 1 d . . . . .
C1 C 0.3280(3) 0.3752(2) 0.90319(16) 0.0142(7) Uani 1 1 d . . . . .
C2 C 0.3521(4) 0.4451(2) 0.94458(18) 0.0228(8) Uani 1 1 d . . . . .
H5 H 0.4333 0.4780 0.9397 0.027 Uiso 1 1 calc R U . . .
C3 C 0.2565(5) 0.4663(2) 0.99295(19) 0.0368(11) Uani 1 1 d . . . . .
H1 H 0.2736 0.5129 1.0207 0.044 Uiso 1 1 calc R U . . .
C4 C 0.1375(5) 0.4187(3) 0.9997(2) 0.0414(12) Uani 1 1 d . . . . .
H2 H 0.0735 0.4329 1.0323 0.050 Uiso 1 1 calc R U . . .
C5 C 0.1097(4) 0.3491(3) 0.9586(2) 0.0364(11) Uani 1 1 d . . . . .
H3 H 0.0276 0.3170 0.9634 0.044 Uiso 1 1 calc R U . . .
C6 C 0.2065(4) 0.3280(2) 0.91023(19) 0.0241(9) Uani 1 1 d . . . . .
H4 H 0.1888 0.2815 0.8824 0.029 Uiso 1 1 calc R U . . .
B3 B 0.5637(4) 0.2357(2) 0.86602(19) 0.0130(8) Uani 1 1 d . . . . .
C79 C 0.6831(3) 0.19107(19) 0.83361(16) 0.0113(7) Uani 1 1 d . . . . .
C9 C 0.7139(3) 0.27154(18) 0.73062(16) 0.0115(7) Uani 1 1 d . . . . .
C10 C 0.6072(3) 0.25945(19) 0.68249(16) 0.0122(7) Uani 1 1 d . . . . .
C11 C 0.5794(3) 0.3258(2) 0.64077(16) 0.0156(7) Uani 1 1 d . . . . .
H15 H 0.5087 0.3191 0.6088 0.019 Uiso 1 1 calc R U . . .
C12 C 0.6544(3) 0.40071(19) 0.64602(17) 0.0160(7) Uani 1 1 d . . . . .
H14 H 0.6349 0.4438 0.6176 0.019 Uiso 1 1 calc R U . . .
C13 C 0.7583(3) 0.41140(19) 0.69368(16) 0.0149(7) Uani 1 1 d . . . . .
H6 H 0.8089 0.4620 0.6967 0.018 Uiso 1 1 calc R U . . .
C14 C 0.7900(3) 0.3487(2) 0.73744(16) 0.0136(7) Uani 1 1 d . . . . .
C15 C 0.9046(3) 0.3674(2) 0.78889(17) 0.0174(7) Uani 1 1 d . . . . .
H10 H 0.9214 0.3160 0.8127 0.021 Uiso 1 1 calc R U . . .
C16 C 1.0433(3) 0.3956(2) 0.75630(18) 0.0229(8) Uani 1 1 d . . . . .
H8 H 1.0656 0.3566 0.7212 0.034 Uiso 1 1 calc R U . . .
H9 H 1.1176 0.3976 0.7888 0.034 Uiso 1 1 calc R U . . .
H7 H 1.0329 0.4502 0.7386 0.034 Uiso 1 1 calc R U . . .
C17 C 0.8600(4) 0.4350(2) 0.83917(18) 0.0266(9) Uani 1 1 d . . . . .
H11 H 0.8409 0.4855 0.8165 0.040 Uiso 1 1 calc R U . . .
H13 H 0.9344 0.4457 0.8710 0.040 Uiso 1 1 calc R U . . .
H12 H 0.7770 0.4161 0.8615 0.040 Uiso 1 1 calc R U . . .
C18 C 0.5169(3) 0.1794(2) 0.67240(17) 0.0162(7) Uani 1 1 d . . . . .
H19 H 0.5468 0.1390 0.7050 0.019 Uiso 1 1 calc R U . . .
C19 C 0.5353(4) 0.1402(2) 0.60345(18) 0.0274(9) Uani 1 1 d . . . . .
H18 H 0.4943 0.1753 0.5711 0.041 Uiso 1 1 calc R U . . .
H17 H 0.4897 0.0859 0.6011 0.041 Uiso 1 1 calc R U . . .
H16 H 0.6336 0.1347 0.5947 0.041 Uiso 1 1 calc R U . . .
C20 C 0.3588(3) 0.1952(2) 0.68274(19) 0.0264(9) Uani 1 1 d . . . . .
H22 H 0.3459 0.2220 0.7253 0.040 Uiso 1 1 calc R U . . .
H21 H 0.3070 0.1428 0.6806 0.040 Uiso 1 1 calc R U . . .
H20 H 0.3254 0.2307 0.6487 0.040 Uiso 1 1 calc R U . . .
C21 C 0.8594(3) 0.1424(2) 0.75695(17) 0.0151(7) Uani 1 1 d . . . . .
C22 C 0.8050(4) 0.0767(2) 0.70587(18) 0.0262(9) Uani 1 1 d . . . . .
H23 H 0.7163 0.0538 0.7200 0.039 Uiso 1 1 calc R U . . .
H25 H 0.8713 0.0327 0.7017 0.039 Uiso 1 1 calc R U . . .
H24 H 0.7931 0.1022 0.6638 0.039 Uiso 1 1 calc R U . . .
C23 C 0.9937(3) 0.1822(2) 0.73064(18) 0.0228(8) Uani 1 1 d . . . . .
H26 H 0.9730 0.2109 0.6907 0.034 Uiso 1 1 calc R U . . .
H27 H 1.0602 0.1395 0.7214 0.034 Uiso 1 1 calc R U . . .
H28 H 1.0327 0.2214 0.7632 0.034 Uiso 1 1 calc R U . . .
C24 C 0.8856(3) 0.1056(2) 0.82495(17) 0.0177(8) Uani 1 1 d . . . . .
H29 H 0.9068 0.0467 0.8201 0.021 Uiso 1 1 calc R U . . .
H36 H 0.9646 0.1346 0.8470 0.021 Uiso 1 1 calc R U . . .
C25 C 0.7524(3) 0.11630(19) 0.86555(17) 0.0141(7) Uani 1 1 d . . . . .
C26 C 0.6550(3) 0.03741(19) 0.86017(18) 0.0203(8) Uani 1 1 d . . . . .
H31 H 0.5750 0.0449 0.8881 0.031 Uiso 1 1 calc R U . . .
H32 H 0.7055 -0.0104 0.8740 0.031 Uiso 1 1 calc R U . . .
H30 H 0.6239 0.0287 0.8151 0.031 Uiso 1 1 calc R U . . .
C27 C 0.7914(4) 0.1309(2) 0.93871(17) 0.0217(8) Uani 1 1 d . . . . .
H34 H 0.8487 0.1811 0.9439 0.033 Uiso 1 1 calc R U . . .
H35 H 0.8426 0.0842 0.9540 0.033 Uiso 1 1 calc R U . . .
H33 H 0.7074 0.1367 0.9641 0.033 Uiso 1 1 calc R U . . .
B7 B 0.4733(4) 0.2044(2) 0.9346(2) 0.0156(8) Uani 1 1 d . . . . .
C29 C 0.3859(4) 0.2521(2) 1.04816(19) 0.0335(10) Uani 1 1 d . . . . .
H38 H 0.2992 0.2276 1.0311 0.050 Uiso 1 1 calc R U . . .
H39 H 0.3727 0.3100 1.0598 0.050 Uiso 1 1 calc R U . . .
H37 H 0.4146 0.2230 1.0867 0.050 Uiso 1 1 calc R U . . .
C30 C 0.6122(4) 0.3019(2) 1.01182(19) 0.0275(9) Uani 1 1 d . . . . .
H42 H 0.6730 0.3026 0.9742 0.041 Uiso 1 1 calc R U . . .
H41 H 0.6629 0.2831 1.0497 0.041 Uiso 1 1 calc R U . . .
H40 H 0.5794 0.3573 1.0209 0.041 Uiso 1 1 calc R U . . .
C31 C 0.3236(4) 0.0827(2) 0.9798(2) 0.0384(11) Uani 1 1 d . . . . .
H43 H 0.2269 0.0926 0.9894 0.058 Uiso 1 1 calc R U . . .
H44 H 0.3799 0.0941 1.0189 0.058 Uiso 1 1 calc R U . . .
H45 H 0.3336 0.0254 0.9656 0.058 Uiso 1 1 calc R U . . .
C32 C 0.3118(4) 0.1104(2) 0.8639(2) 0.0317(10) Uani 1 1 d . . . . .
H47 H 0.3515 0.1441 0.8299 0.048 Uiso 1 1 calc R U . . .
H48 H 0.2117 0.1162 0.8643 0.048 Uiso 1 1 calc R U . . .
H46 H 0.3334 0.0528 0.8554 0.048 Uiso 1 1 calc R U . . .
C33 C -0.1618(3) 0.62046(19) 0.59460(17) 0.0148(7) Uani 1 1 d . . . . .
C34 C -0.3022(4) 0.6398(2) 0.59865(19) 0.0245(9) Uani 1 1 d . . . . .
H49 H -0.3348 0.6670 0.6366 0.029 Uiso 1 1 calc R U . . .
C35 C -0.3956(4) 0.6192(2) 0.5468(2) 0.0324(10) Uani 1 1 d . . . . .
H50 H -0.4897 0.6328 0.5502 0.039 Uiso 1 1 calc R U . . .
C36 C -0.3482(4) 0.5787(2) 0.4906(2) 0.0303(10) Uani 1 1 d . . . . .
H51 H -0.4104 0.5644 0.4561 0.036 Uiso 1 1 calc R U . . .
C37 C -0.2089(4) 0.5593(2) 0.4856(2) 0.0321(10) Uani 1 1 d . . . . .
H52 H -0.1768 0.5324 0.4475 0.039 Uiso 1 1 calc R U . . .
C38 C -0.1163(4) 0.5797(2) 0.53731(19) 0.0241(9) Uani 1 1 d . . . . .
H53 H -0.0223 0.5659 0.5336 0.029 Uiso 1 1 calc R U . . .
C7 C 0.1943(3) 0.81005(18) 0.67527(16) 0.0117(7) Uani 1 1 d . . . . .
C40 C 0.2546(3) 0.89460(19) 0.65201(17) 0.0167(7) Uani 1 1 d . . . . .
C41 C 0.3418(3) 0.92824(19) 0.71226(17) 0.0171(8) Uani 1 1 d . . . . .
H55 H 0.4248 0.9589 0.6978 0.020 Uiso 1 1 calc R U . . .
H54 H 0.2865 0.9655 0.7396 0.020 Uiso 1 1 calc R U . . .
C42 C 0.3838(3) 0.85219(19) 0.75131(18) 0.0172(8) Uani 1 1 d . . . . .
C43 C 0.3892(4) 0.8694(2) 0.82573(19) 0.0335(10) Uani 1 1 d . . . . .
H57 H 0.3063 0.8980 0.8391 0.050 Uiso 1 1 calc R U . . .
H58 H 0.4708 0.9037 0.8369 0.050 Uiso 1 1 calc R U . . .
H56 H 0.3939 0.8173 0.8481 0.050 Uiso 1 1 calc R U . . .
C44 C 0.2184(3) 0.72713(19) 0.77673(16) 0.0117(5) Uani 1 1 d . . . . .
C45 C 0.1076(3) 0.74492(19) 0.82116(16) 0.0117(5) Uani 1 1 d . . . . .
C46 C 0.0637(3) 0.6826(2) 0.86387(17) 0.0189(8) Uani 1 1 d . . . . .
H59 H -0.0097 0.6927 0.8928 0.023 Uiso 1 1 calc R U . . .
C47 C 0.1276(4) 0.6063(2) 0.86381(17) 0.0188(8) Uani 1 1 d . . . . .
H60 H 0.0981 0.5658 0.8932 0.023 Uiso 1 1 calc R U . . .
C48 C 0.2346(3) 0.58962(19) 0.82072(17) 0.0172(8) Uani 1 1 d . . . . .
H68 H 0.2768 0.5378 0.8214 0.021 Uiso 1 1 calc R U . . .
C49 C 0.2815(3) 0.64896(19) 0.77589(16) 0.0120(7) Uani 1 1 d . . . . .
C50 C 0.3985(3) 0.62438(19) 0.72923(17) 0.0158(7) Uani 1 1 d . . . . .
H67 H 0.4199 0.6719 0.7010 0.019 Uiso 1 1 calc R U . . .
C51 C 0.3556(4) 0.5484(2) 0.68438(18) 0.0230(8) Uani 1 1 d . . . . .
H62 H 0.3337 0.5013 0.7112 0.035 Uiso 1 1 calc R U . . .
H63 H 0.4318 0.5350 0.6555 0.035 Uiso 1 1 calc R U . . .
H61 H 0.2746 0.5615 0.6584 0.035 Uiso 1 1 calc R U . . .
C52 C 0.5327(3) 0.6047(2) 0.76881(18) 0.0221(8) Uani 1 1 d . . . . .
H66 H 0.5542 0.6498 0.8000 0.033 Uiso 1 1 calc R U . . .
H65 H 0.6097 0.5983 0.7389 0.033 Uiso 1 1 calc R U . . .
H64 H 0.5177 0.5537 0.7921 0.033 Uiso 1 1 calc R U . . .
C53 C 0.0366(3) 0.8296(2) 0.82580(16) 0.0173(7) Uani 1 1 d . . . . .
H69 H 0.0871 0.8682 0.7970 0.021 Uiso 1 1 calc R U . . .
C54 C 0.0433(4) 0.8666(2) 0.89674(18) 0.0265(9) Uani 1 1 d . . . . .
H70 H -0.0121 0.8320 0.9251 0.040 Uiso 1 1 calc R U . . .
H71 H 0.0072 0.9221 0.8973 0.040 Uiso 1 1 calc R U . . .
H72 H 0.1391 0.8688 0.9122 0.040 Uiso 1 1 calc R U . . .
C55 C -0.1184(4) 0.8230(2) 0.80241(19) 0.0280(9) Uani 1 1 d . . . . .
H74 H -0.1230 0.8022 0.7574 0.042 Uiso 1 1 calc R U . . .
H75 H -0.1588 0.8774 0.8052 0.042 Uiso 1 1 calc R U . . .
H73 H -0.1698 0.7854 0.8301 0.042 Uiso 1 1 calc R U . . .
C56 C 0.5261(4) 0.8199(2) 0.7286(2) 0.0344(11) Uani 1 1 d . . . . .
H77 H 0.5523 0.7741 0.7554 0.052 Uiso 1 1 calc R U . . .
H76 H 0.5960 0.8642 0.7331 0.052 Uiso 1 1 calc R U . . .
H78 H 0.5191 0.8013 0.6831 0.052 Uiso 1 1 calc R U . . .
C57 C 0.3397(4) 0.8863(3) 0.58905(19) 0.0380(11) Uani 1 1 d . . . . .
H79 H 0.3782 0.9402 0.5780 0.057 Uiso 1 1 calc R U . . .
H81 H 0.2800 0.8650 0.5535 0.057 Uiso 1 1 calc R U . . .
H80 H 0.4147 0.8484 0.5959 0.057 Uiso 1 1 calc R U . . .
C58 C 0.1351(4) 0.9558(2) 0.6394(2) 0.0306(10) Uani 1 1 d . . . . .
H82 H 0.0748 0.9579 0.6772 0.046 Uiso 1 1 calc R U . . .
H84 H 0.0816 0.9368 0.6010 0.046 Uiso 1 1 calc R U . . .
H83 H 0.1745 1.0106 0.6321 0.046 Uiso 1 1 calc R U . . .
B6 B 0.0305(4) 0.7755(2) 0.55733(19) 0.0152(8) Uani 1 1 d . . . . .
C60 C 0.2353(4) 0.6907(2) 0.51914(18) 0.0276(9) Uani 1 1 d . . . . .
H87 H 0.2606 0.6976 0.5651 0.041 Uiso 1 1 calc R U . . .
H86 H 0.3091 0.7137 0.4925 0.041 Uiso 1 1 calc R U . . .
H85 H 0.2215 0.6322 0.5081 0.041 Uiso 1 1 calc R U . . .
C61 C 0.0593(4) 0.7175(3) 0.43916(19) 0.0467(13) Uani 1 1 d . . . . .
H89 H -0.0372 0.7325 0.4345 0.070 Uiso 1 1 calc R U . . .
H88 H 0.0682 0.6590 0.4284 0.070 Uiso 1 1 calc R U . . .
H90 H 0.1161 0.7499 0.4097 0.070 Uiso 1 1 calc R U . . .
C62 C -0.1854(4) 0.8537(2) 0.5915(2) 0.0341(10) Uani 1 1 d . . . . .
H91 H -0.1650 0.8281 0.6328 0.051 Uiso 1 1 calc R U . . .
H92 H -0.2783 0.8368 0.5767 0.051 Uiso 1 1 calc R U . . .
H93 H -0.1799 0.9135 0.5975 0.051 Uiso 1 1 calc R U . . .
C63 C -0.1016(5) 0.8723(3) 0.4798(2) 0.0514(13) Uani 1 1 d . . . . .
H95 H -0.0193 0.8652 0.4533 0.077 Uiso 1 1 calc R U . . .
H94 H -0.1140 0.9308 0.4892 0.077 Uiso 1 1 calc R U . . .
H96 H -0.1824 0.8495 0.4560 0.077 Uiso 1 1 calc R U . . .
B1 B 0.0819(4) 0.7591(2) 0.63753(19) 0.0128(8) Uani 1 1 d . . . . .
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'
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'
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 B3 98.55(13) . . ?
C33 Te2 B1 97.75(13) . . ?
C79 N1 C9 123.7(3) . . ?
C79 N1 C21 114.8(2) . . ?
C9 N1 C21 121.5(3) . . ?
B7 N2 C30 122.0(3) . . ?
B7 N2 C29 124.3(3) . . ?
C30 N2 C29 112.2(3) . . ?
B7 N3 C32 122.8(3) . . ?
B7 N3 C31 125.5(3) . . ?
C32 N3 C31 111.4(3) . . ?
C7 N4 C44 123.7(3) . . ?
C7 N4 C42 114.2(3) . . ?
C44 N4 C42 121.7(3) . . ?
B6 N5 C61 127.0(3) . . ?
B6 N5 C60 122.5(3) . . ?
C61 N5 C60 109.9(3) . . ?
B6 N6 C62 123.2(3) . . ?
B6 N6 C63 124.1(3) . . ?
C62 N6 C63 112.1(3) . . ?
C6 C1 C2 119.0(3) . . ?
C6 C1 Te1 122.3(3) . . ?
C2 C1 Te1 118.5(2) . . ?
C3 C2 C1 120.6(4) . . ?
C3 C2 H5 119.7 . . ?
C1 C2 H5 119.7 . . ?
C4 C3 C2 119.7(4) . . ?
C4 C3 H1 120.2 . . ?
C2 C3 H1 120.2 . . ?
C3 C4 C5 121.1(4) . . ?
C3 C4 H2 119.5 . . ?
C5 C4 H2 119.5 . . ?
C4 C5 C6 119.0(4) . . ?
C4 C5 H3 120.5 . . ?
C6 C5 H3 120.5 . . ?
C1 C6 C5 120.6(4) . . ?
C1 C6 H4 119.7 . . ?
C5 C6 H4 119.7 . . ?
C79 B3 B7 126.4(3) . . ?
C79 B3 Te1 122.9(2) . . ?
B7 B3 Te1 110.7(2) . . ?
N1 C79 B3 130.6(3) . . ?
N1 C79 C25 107.6(3) . . ?
B3 C79 C25 121.8(3) . . ?
C10 C9 C14 121.1(3) . . ?
C10 C9 N1 120.3(3) . . ?
C14 C9 N1 118.6(3) . . ?
C11 C10 C9 118.0(3) . . ?
C11 C10 C18 117.0(3) . . ?
C9 C10 C18 125.0(3) . . ?
C12 C11 C10 121.5(3) . . ?
C12 C11 H15 119.2 . . ?
C10 C11 H15 119.2 . . ?
C13 C12 C11 119.6(3) . . ?
C13 C12 H14 120.2 . . ?
C11 C12 H14 120.2 . . ?
C12 C13 C14 122.0(3) . . ?
C12 C13 H6 119.0 . . ?
C14 C13 H6 119.0 . . ?
C13 C14 C9 117.8(3) . . ?
C13 C14 C15 117.8(3) . . ?
C9 C14 C15 124.4(3) . . ?
C14 C15 C17 111.2(3) . . ?
C14 C15 C16 111.4(3) . . ?
C17 C15 C16 109.3(3) . . ?
C14 C15 H10 108.3 . . ?
C17 C15 H10 108.3 . . ?
C16 C15 H10 108.3 . . ?
C15 C16 H8 109.5 . . ?
C15 C16 H9 109.5 . . ?
H8 C16 H9 109.5 . . ?
C15 C16 H7 109.5 . . ?
H8 C16 H7 109.5 . . ?
H9 C16 H7 109.5 . . ?
C15 C17 H11 109.5 . . ?
C15 C17 H13 109.5 . . ?
H11 C17 H13 109.5 . . ?
C15 C17 H12 109.5 . . ?
H11 C17 H12 109.5 . . ?
H13 C17 H12 109.5 . . ?
C19 C18 C10 111.6(3) . . ?
C19 C18 C20 108.5(3) . . ?
C10 C18 C20 112.0(3) . . ?
C19 C18 H19 108.2 . . ?
C10 C18 H19 108.2 . . ?
C20 C18 H19 108.2 . . ?
C18 C19 H18 109.5 . . ?
C18 C19 H17 109.5 . . ?
H18 C19 H17 109.5 . . ?
C18 C19 H16 109.5 . . ?
H18 C19 H16 109.5 . . ?
H17 C19 H16 109.5 . . ?
C18 C20 H22 109.5 . . ?
C18 C20 H21 109.5 . . ?
H22 C20 H21 109.5 . . ?
C18 C20 H20 109.5 . . ?
H22 C20 H20 109.5 . . ?
H21 C20 H20 109.5 . . ?
N1 C21 C23 113.9(3) . . ?
N1 C21 C22 111.5(3) . . ?
C23 C21 C22 108.2(3) . . ?
N1 C21 C24 100.0(3) . . ?
C23 C21 C24 110.6(3) . . ?
C22 C21 C24 112.5(3) . . ?
C21 C22 H23 109.5 . . ?
C21 C22 H25 109.5 . . ?
H23 C22 H25 109.5 . . ?
C21 C22 H24 109.5 . . ?
H23 C22 H24 109.5 . . ?
H25 C22 H24 109.5 . . ?
C21 C23 H26 109.5 . . ?
C21 C23 H27 109.5 . . ?
H26 C23 H27 109.5 . . ?
C21 C23 H28 109.5 . . ?
H26 C23 H28 109.5 . . ?
H27 C23 H28 109.5 . . ?
C25 C24 C21 107.7(3) . . ?
C25 C24 H29 110.2 . . ?
C21 C24 H29 110.2 . . ?
C25 C24 H36 110.2 . . ?
C21 C24 H36 110.2 . . ?
H29 C24 H36 108.5 . . ?
C24 C25 C27 109.7(3) . . ?
C24 C25 C79 103.0(3) . . ?
C27 C25 C79 114.2(3) . . ?
C24 C25 C26 111.6(3) . . ?
C27 C25 C26 107.6(3) . . ?
C79 C25 C26 110.8(3) . . ?
C25 C26 H31 109.5 . . ?
C25 C26 H32 109.5 . . ?
H31 C26 H32 109.5 . . ?
C25 C26 H30 109.5 . . ?
H31 C26 H30 109.5 . . ?
H32 C26 H30 109.5 . . ?
C25 C27 H34 109.5 . . ?
C25 C27 H35 109.5 . . ?
H34 C27 H35 109.5 . . ?
C25 C27 H33 109.5 . . ?
H34 C27 H33 109.5 . . ?
H35 C27 H33 109.5 . . ?
N2 B7 N3 119.4(3) . . ?
N2 B7 B3 121.7(3) . . ?
N3 B7 B3 118.8(3) . . ?
N2 C29 H38 109.5 . . ?
N2 C29 H39 109.5 . . ?
H38 C29 H39 109.5 . . ?
N2 C29 H37 109.5 . . ?
H38 C29 H37 109.5 . . ?
H39 C29 H37 109.5 . . ?
N2 C30 H42 109.5 . . ?
N2 C30 H41 109.5 . . ?
H42 C30 H41 109.5 . . ?
N2 C30 H40 109.5 . . ?
H42 C30 H40 109.5 . . ?
H41 C30 H40 109.5 . . ?
N3 C31 H43 109.5 . . ?
N3 C31 H44 109.5 . . ?
H43 C31 H44 109.5 . . ?
N3 C31 H45 109.5 . . ?
H43 C31 H45 109.5 . . ?
H44 C31 H45 109.5 . . ?
N3 C32 H47 109.5 . . ?
N3 C32 H48 109.5 . . ?
H47 C32 H48 109.5 . . ?
N3 C32 H46 109.5 . . ?
H47 C32 H46 109.5 . . ?
H48 C32 H46 109.5 . . ?
C34 C33 C38 118.1(3) . . ?
C34 C33 Te2 120.7(3) . . ?
C38 C33 Te2 121.1(2) . . ?
C33 C34 C35 121.0(4) . . ?
C33 C34 H49 119.5 . . ?
C35 C34 H49 119.5 . . ?
C36 C35 C34 119.8(4) . . ?
C36 C35 H50 120.1 . . ?
C34 C35 H50 120.1 . . ?
C37 C36 C35 120.0(4) . . ?
C37 C36 H51 120.0 . . ?
C35 C36 H51 120.0 . . ?
C36 C37 C38 120.1(4) . . ?
C36 C37 H52 119.9 . . ?
C38 C37 H52 119.9 . . ?
C37 C38 C33 120.9(3) . . ?
C37 C38 H53 119.5 . . ?
C33 C38 H53 119.5 . . ?
N4 C7 B1 129.1(3) . . ?
N4 C7 C40 107.4(3) . . ?
B1 C7 C40 123.5(3) . . ?
C57 C40 C7 113.0(3) . . ?
C57 C40 C41 113.4(3) . . ?
C7 C40 C41 103.4(3) . . ?
C57 C40 C58 108.2(3) . . ?
C7 C40 C58 110.5(3) . . ?
C41 C40 C58 108.3(3) . . ?
C42 C41 C40 106.8(3) . . ?
C42 C41 H55 110.4 . . ?
C40 C41 H55 110.4 . . ?
C42 C41 H54 110.4 . . ?
C40 C41 H54 110.4 . . ?
H55 C41 H54 108.6 . . ?
N4 C42 C43 110.7(3) . . ?
N4 C42 C41 100.5(2) . . ?
C43 C42 C41 113.1(3) . . ?
N4 C42 C56 112.2(3) . . ?
C43 C42 C56 109.2(3) . . ?
C41 C42 C56 111.1(3) . . ?
C42 C43 H57 109.5 . . ?
C42 C43 H58 109.5 . . ?
H57 C43 H58 109.5 . . ?
C42 C43 H56 109.5 . . ?
H57 C43 H56 109.5 . . ?
H58 C43 H56 109.5 . . ?
C49 C44 C45 120.8(3) . . ?
C49 C44 N4 121.0(3) . . ?
C45 C44 N4 118.2(3) . . ?
C46 C45 C44 118.2(3) . . ?
C46 C45 C53 118.3(3) . . ?
C44 C45 C53 123.4(3) . . ?
C47 C46 C45 120.9(3) . . ?
C47 C46 H59 119.5 . . ?
C45 C46 H59 119.5 . . ?
C48 C47 C46 120.5(3) . . ?
C48 C47 H60 119.8 . . ?
C46 C47 H60 119.8 . . ?
C47 C48 C49 121.3(3) . . ?
C47 C48 H68 119.4 . . ?
C49 C48 H68 119.4 . . ?
C48 C49 C44 118.3(3) . . ?
C48 C49 C50 117.6(3) . . ?
C44 C49 C50 124.1(3) . . ?
C49 C50 C51 111.9(3) . . ?
C49 C50 C52 110.5(3) . . ?
C51 C50 C52 109.4(3) . . ?
C49 C50 H67 108.3 . . ?
C51 C50 H67 108.3 . . ?
C52 C50 H67 108.3 . . ?
C50 C51 H62 109.5 . . ?
C50 C51 H63 109.5 . . ?
H62 C51 H63 109.5 . . ?
C50 C51 H61 109.5 . . ?
H62 C51 H61 109.5 . . ?
H63 C51 H61 109.5 . . ?
C50 C52 H66 109.5 . . ?
C50 C52 H65 109.5 . . ?
H66 C52 H65 109.5 . . ?
C50 C52 H64 109.5 . . ?
H66 C52 H64 109.5 . . ?
H65 C52 H64 109.5 . . ?
C45 C53 C54 111.3(3) . . ?
C45 C53 C55 111.8(3) . . ?
C54 C53 C55 109.1(3) . . ?
C45 C53 H69 108.2 . . ?
C54 C53 H69 108.2 . . ?
C55 C53 H69 108.2 . . ?
C53 C54 H70 109.5 . . ?
C53 C54 H71 109.5 . . ?
H70 C54 H71 109.5 . . ?
C53 C54 H72 109.5 . . ?
H70 C54 H72 109.5 . . ?
H71 C54 H72 109.5 . . ?
C53 C55 H74 109.5 . . ?
C53 C55 H75 109.5 . . ?
H74 C55 H75 109.5 . . ?
C53 C55 H73 109.5 . . ?
H74 C55 H73 109.5 . . ?
H75 C55 H73 109.5 . . ?
C42 C56 H77 109.5 . . ?
C42 C56 H76 109.5 . . ?
H77 C56 H76 109.5 . . ?
C42 C56 H78 109.5 . . ?
H77 C56 H78 109.5 . . ?
H76 C56 H78 109.5 . . ?
C40 C57 H79 109.5 . . ?
C40 C57 H81 109.5 . . ?
H79 C57 H81 109.5 . . ?
C40 C57 H80 109.5 . . ?
H79 C57 H80 109.5 . . ?
H81 C57 H80 109.5 . . ?
C40 C58 H82 109.5 . . ?
C40 C58 H84 109.5 . . ?
H82 C58 H84 109.5 . . ?
C40 C58 H83 109.5 . . ?
H82 C58 H83 109.5 . . ?
H84 C58 H83 109.5 . . ?
N5 B6 N6 121.5(3) . . ?
N5 B6 B1 117.2(3) . . ?
N6 B6 B1 121.2(3) . . ?
N5 C60 H87 109.5 . . ?
N5 C60 H86 109.5 . . ?
H87 C60 H86 109.5 . . ?
N5 C60 H85 109.5 . . ?
H87 C60 H85 109.5 . . ?
H86 C60 H85 109.5 . . ?
N5 C61 H89 109.5 . . ?
N5 C61 H88 109.5 . . ?
H89 C61 H88 109.5 . . ?
N5 C61 H90 109.5 . . ?
H89 C61 H90 109.5 . . ?
H88 C61 H90 109.5 . . ?
N6 C62 H91 109.5 . . ?
N6 C62 H92 109.5 . . ?
H91 C62 H92 109.5 . . ?
N6 C62 H93 109.5 . . ?
H91 C62 H93 109.5 . . ?
H92 C62 H93 109.5 . . ?
N6 C63 H95 109.5 . . ?
N6 C63 H94 109.5 . . ?
H95 C63 H94 109.5 . . ?
N6 C63 H96 109.5 . . ?
H95 C63 H96 109.5 . . ?
H94 C63 H96 109.5 . . ?
C7 B1 B6 125.0(3) . . ?
C7 B1 Te2 123.6(2) . . ?
B6 B1 Te2 111.2(2) . . ?
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 2.133(3) . ?
Te1 B3 2.199(4) . ?
Te2 C33 2.129(3) . ?
Te2 B1 2.196(4) . ?
N1 C79 1.371(4) . ?
N1 C9 1.455(4) . ?
N1 C21 1.504(4) . ?
N2 B7 1.430(5) . ?
N2 C30 1.443(4) . ?
N2 C29 1.455(4) . ?
N3 B7 1.434(5) . ?
N3 C32 1.441(5) . ?
N3 C31 1.461(4) . ?
N4 C7 1.379(4) . ?
N4 C44 1.439(4) . ?
N4 C42 1.511(4) . ?
N5 B6 1.416(5) . ?
N5 C61 1.440(5) . ?
N5 C60 1.458(4) . ?
N6 B6 1.432(5) . ?
N6 C62 1.440(5) . ?
N6 C63 1.484(5) . ?
C1 C6 1.375(5) . ?
C1 C2 1.389(5) . ?
C2 C3 1.383(5) . ?
C2 H5 0.9300 . ?
C3 C4 1.358(6) . ?
C3 H1 0.9300 . ?
C4 C5 1.385(6) . ?
C4 H2 0.9300 . ?
C5 C6 1.392(5) . ?
C5 H3 0.9300 . ?
C6 H4 0.9300 . ?
B3 C79 1.504(5) . ?
B3 B7 1.718(5) . ?
C79 C25 1.535(4) . ?
C9 C10 1.405(4) . ?
C9 C14 1.415(4) . ?
C10 C11 1.402(4) . ?
C10 C18 1.530(4) . ?
C11 C12 1.378(4) . ?
C11 H15 0.9300 . ?
C12 C13 1.378(4) . ?
C12 H14 0.9300 . ?
C13 C14 1.392(4) . ?
C13 H6 0.9300 . ?
C14 C15 1.517(4) . ?
C15 C17 1.533(5) . ?
C15 C16 1.544(5) . ?
C15 H10 0.9800 . ?
C16 H8 0.9600 . ?
C16 H9 0.9600 . ?
C16 H7 0.9600 . ?
C17 H11 0.9600 . ?
C17 H13 0.9600 . ?
C17 H12 0.9600 . ?
C18 C19 1.525(5) . ?
C18 C20 1.549(4) . ?
C18 H19 0.9800 . ?
C19 H18 0.9600 . ?
C19 H17 0.9600 . ?
C19 H16 0.9600 . ?
C20 H22 0.9600 . ?
C20 H21 0.9600 . ?
C20 H20 0.9600 . ?
C21 C23 1.520(4) . ?
C21 C22 1.529(5) . ?
C21 C24 1.531(5) . ?
C22 H23 0.9600 . ?
C22 H25 0.9600 . ?
C22 H24 0.9600 . ?
C23 H26 0.9600 . ?
C23 H27 0.9600 . ?
C23 H28 0.9600 . ?
C24 C25 1.528(4) . ?
C24 H29 0.9700 . ?
C24 H36 0.9700 . ?
C25 C27 1.530(5) . ?
C25 C26 1.545(4) . ?
C26 H31 0.9600 . ?
C26 H32 0.9600 . ?
C26 H30 0.9600 . ?
C27 H34 0.9600 . ?
C27 H35 0.9600 . ?
C27 H33 0.9600 . ?
C29 H38 0.9600 . ?
C29 H39 0.9600 . ?
C29 H37 0.9600 . ?
C30 H42 0.9600 . ?
C30 H41 0.9600 . ?
C30 H40 0.9600 . ?
C31 H43 0.9600 . ?
C31 H44 0.9600 . ?
C31 H45 0.9600 . ?
C32 H47 0.9600 . ?
C32 H48 0.9600 . ?
C32 H46 0.9600 . ?
C33 C34 1.383(5) . ?
C33 C38 1.391(5) . ?
C34 C35 1.394(5) . ?
C34 H49 0.9300 . ?
C35 C36 1.377(6) . ?
C35 H50 0.9300 . ?
C36 C37 1.374(5) . ?
C36 H51 0.9300 . ?
C37 C38 1.386(5) . ?
C37 H52 0.9300 . ?
C38 H53 0.9300 . ?
C7 B1 1.514(5) . ?
C7 C40 1.541(4) . ?
C40 C57 1.519(5) . ?
C40 C41 1.543(5) . ?
C40 C58 1.544(4) . ?
C41 C42 1.528(4) . ?
C41 H55 0.9700 . ?
C41 H54 0.9700 . ?
C42 C43 1.521(5) . ?
C42 C56 1.533(5) . ?
C43 H57 0.9600 . ?
C43 H58 0.9600 . ?
C43 H56 0.9600 . ?
C44 C49 1.401(4) . ?
C44 C45 1.421(4) . ?
C45 C46 1.395(4) . ?
C45 C53 1.530(4) . ?
C46 C47 1.377(4) . ?
C46 H59 0.9300 . ?
C47 C48 1.373(5) . ?
C47 H60 0.9300 . ?
C48 C49 1.397(4) . ?
C48 H68 0.9300 . ?
C49 C50 1.519(4) . ?
C50 C51 1.538(4) . ?
C50 C52 1.545(4) . ?
C50 H67 0.9800 . ?
C51 H62 0.9600 . ?
C51 H63 0.9600 . ?
C51 H61 0.9600 . ?
C52 H66 0.9600 . ?
C52 H65 0.9600 . ?
C52 H64 0.9600 . ?
C53 C54 1.535(4) . ?
C53 C55 1.546(4) . ?
C53 H69 0.9800 . ?
C54 H70 0.9600 . ?
C54 H71 0.9600 . ?
C54 H72 0.9600 . ?
C55 H74 0.9600 . ?
C55 H75 0.9600 . ?
C55 H73 0.9600 . ?
C56 H77 0.9600 . ?
C56 H76 0.9600 . ?
C56 H78 0.9600 . ?
C57 H79 0.9600 . ?
C57 H81 0.9600 . ?
C57 H80 0.9600 . ?
C58 H82 0.9600 . ?
C58 H84 0.9600 . ?
C58 H83 0.9600 . ?
B6 B1 1.717(5) . ?
C60 H87 0.9600 . ?
C60 H86 0.9600 . ?
C60 H85 0.9600 . ?
C61 H89 0.9600 . ?
C61 H88 0.9600 . ?
C61 H90 0.9600 . ?
C62 H91 0.9600 . ?
C62 H92 0.9600 . ?
C62 H93 0.9600 . ?
C63 H95 0.9600 . ?
C63 H94 0.9600 . ?
C63 H96 0.9600 . ?
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
C6 C1 C2 C3 1.1(5) . . . . ?
Te1 C1 C2 C3 176.9(3) . . . . ?
C1 C2 C3 C4 -0.5(6) . . . . ?
C2 C3 C4 C5 -0.2(6) . . . . ?
C3 C4 C5 C6 0.4(6) . . . . ?
C2 C1 C6 C5 -0.9(5) . . . . ?
Te1 C1 C6 C5 -176.6(3) . . . . ?
C4 C5 C6 C1 0.2(6) . . . . ?
C9 N1 C79 B3 2.6(5) . . . . ?
C21 N1 C79 B3 -176.3(3) . . . . ?
C9 N1 C79 C25 -178.4(3) . . . . ?
C21 N1 C79 C25 2.6(4) . . . . ?
B7 B3 C79 N1 169.9(3) . . . . ?
Te1 B3 C79 N1 -6.9(5) . . . . ?
B7 B3 C79 C25 -8.9(5) . . . . ?
Te1 B3 C79 C25 174.2(2) . . . . ?
C79 N1 C9 C10 -88.0(4) . . . . ?
C21 N1 C9 C10 90.9(4) . . . . ?
C79 N1 C9 C14 92.2(4) . . . . ?
C21 N1 C9 C14 -88.9(4) . . . . ?
C14 C9 C10 C11 0.7(4) . . . . ?
N1 C9 C10 C11 -179.0(3) . . . . ?
C14 C9 C10 C18 -178.4(3) . . . . ?
N1 C9 C10 C18 1.8(5) . . . . ?
C9 C10 C11 C12 0.5(5) . . . . ?
C18 C10 C11 C12 179.7(3) . . . . ?
C10 C11 C12 C13 -0.6(5) . . . . ?
C11 C12 C13 C14 -0.4(5) . . . . ?
C12 C13 C14 C9 1.6(5) . . . . ?
C12 C13 C14 C15 -178.9(3) . . . . ?
C10 C9 C14 C13 -1.7(5) . . . . ?
N1 C9 C14 C13 178.0(3) . . . . ?
C10 C9 C14 C15 178.8(3) . . . . ?
N1 C9 C14 C15 -1.4(5) . . . . ?
C13 C14 C15 C17 66.9(4) . . . . ?
C9 C14 C15 C17 -113.6(3) . . . . ?
C13 C14 C15 C16 -55.3(4) . . . . ?
C9 C14 C15 C16 124.2(3) . . . . ?
C11 C10 C18 C19 61.8(4) . . . . ?
C9 C10 C18 C19 -119.0(3) . . . . ?
C11 C10 C18 C20 -60.1(4) . . . . ?
C9 C10 C18 C20 119.1(3) . . . . ?
C79 N1 C21 C23 -135.6(3) . . . . ?
C9 N1 C21 C23 45.4(4) . . . . ?
C79 N1 C21 C22 101.6(3) . . . . ?
C9 N1 C21 C22 -77.4(4) . . . . ?
C79 N1 C21 C24 -17.6(3) . . . . ?
C9 N1 C21 C24 163.4(3) . . . . ?
N1 C21 C24 C25 25.4(3) . . . . ?
C23 C21 C24 C25 145.8(3) . . . . ?
C22 C21 C24 C25 -93.1(3) . . . . ?
C21 C24 C25 C27 -146.7(3) . . . . ?
C21 C24 C25 C79 -24.8(3) . . . . ?
C21 C24 C25 C26 94.2(3) . . . . ?
N1 C79 C25 C24 13.7(3) . . . . ?
B3 C79 C25 C24 -167.2(3) . . . . ?
N1 C79 C25 C27 132.6(3) . . . . ?
B3 C79 C25 C27 -48.3(4) . . . . ?
N1 C79 C25 C26 -105.7(3) . . . . ?
B3 C79 C25 C26 73.4(4) . . . . ?
C30 N2 B7 N3 168.1(3) . . . . ?
C29 N2 B7 N3 -26.9(5) . . . . ?
C30 N2 B7 B3 -14.9(5) . . . . ?
C29 N2 B7 B3 150.0(3) . . . . ?
C32 N3 B7 N2 160.2(3) . . . . ?
C31 N3 B7 N2 -27.6(5) . . . . ?
C32 N3 B7 B3 -16.9(5) . . . . ?
C31 N3 B7 B3 155.3(3) . . . . ?
C79 B3 B7 N2 106.1(4) . . . . ?
Te1 B3 B7 N2 -76.7(3) . . . . ?
C79 B3 B7 N3 -76.9(4) . . . . ?
Te1 B3 B7 N3 100.3(3) . . . . ?
C38 C33 C34 C35 -0.1(5) . . . . ?
Te2 C33 C34 C35 -176.8(3) . . . . ?
C33 C34 C35 C36 0.2(6) . . . . ?
C34 C35 C36 C37 -0.5(6) . . . . ?
C35 C36 C37 C38 0.6(6) . . . . ?
C36 C37 C38 C33 -0.5(6) . . . . ?
C34 C33 C38 C37 0.2(5) . . . . ?
Te2 C33 C38 C37 176.9(3) . . . . ?
C44 N4 C7 B1 -15.1(5) . . . . ?
C42 N4 C7 B1 172.2(3) . . . . ?
C44 N4 C7 C40 166.7(3) . . . . ?
C42 N4 C7 C40 -6.0(3) . . . . ?
N4 C7 C40 C57 111.0(3) . . . . ?
B1 C7 C40 C57 -67.3(4) . . . . ?
N4 C7 C40 C41 -12.0(3) . . . . ?
B1 C7 C40 C41 169.7(3) . . . . ?
N4 C7 C40 C58 -127.7(3) . . . . ?
B1 C7 C40 C58 54.0(4) . . . . ?
C57 C40 C41 C42 -97.5(3) . . . . ?
C7 C40 C41 C42 25.2(3) . . . . ?
C58 C40 C41 C42 142.4(3) . . . . ?
C7 N4 C42 C43 141.0(3) . . . . ?
C44 N4 C42 C43 -31.9(4) . . . . ?
C7 N4 C42 C41 21.3(3) . . . . ?
C44 N4 C42 C41 -151.6(3) . . . . ?
C7 N4 C42 C56 -96.8(3) . . . . ?
C44 N4 C42 C56 90.3(4) . . . . ?
C40 C41 C42 N4 -27.5(3) . . . . ?
C40 C41 C42 C43 -145.5(3) . . . . ?
C40 C41 C42 C56 91.3(3) . . . . ?
C7 N4 C44 C49 100.7(4) . . . . ?
C42 N4 C44 C49 -87.1(4) . . . . ?
C7 N4 C44 C45 -79.5(4) . . . . ?
C42 N4 C44 C45 92.7(4) . . . . ?
C49 C44 C45 C46 0.1(5) . . . . ?
N4 C44 C45 C46 -179.6(3) . . . . ?
C49 C44 C45 C53 178.5(3) . . . . ?
N4 C44 C45 C53 -1.3(5) . . . . ?
C44 C45 C46 C47 1.1(5) . . . . ?
C53 C45 C46 C47 -177.3(3) . . . . ?
C45 C46 C47 C48 -1.1(5) . . . . ?
C46 C47 C48 C49 -0.1(5) . . . . ?
C47 C48 C49 C44 1.3(5) . . . . ?
C47 C48 C49 C50 -178.9(3) . . . . ?
C45 C44 C49 C48 -1.3(5) . . . . ?
N4 C44 C49 C48 178.5(3) . . . . ?
C45 C44 C49 C50 178.9(3) . . . . ?
N4 C44 C49 C50 -1.4(5) . . . . ?
C48 C49 C50 C51 60.7(4) . . . . ?
C44 C49 C50 C51 -119.5(3) . . . . ?
C48 C49 C50 C52 -61.6(4) . . . . ?
C44 C49 C50 C52 118.3(3) . . . . ?
C46 C45 C53 C54 54.1(4) . . . . ?
C44 C45 C53 C54 -124.3(3) . . . . ?
C46 C45 C53 C55 -68.2(4) . . . . ?
C44 C45 C53 C55 113.4(4) . . . . ?
C61 N5 B6 N6 -19.2(6) . . . . ?
C60 N5 B6 N6 170.9(3) . . . . ?
C61 N5 B6 B1 159.9(4) . . . . ?
C60 N5 B6 B1 -9.9(5) . . . . ?
C62 N6 B6 N5 163.9(3) . . . . ?
C63 N6 B6 N5 -26.3(5) . . . . ?
C62 N6 B6 B1 -15.2(5) . . . . ?
C63 N6 B6 B1 154.6(3) . . . . ?
N4 C7 B1 B6 -164.3(3) . . . . ?
C40 C7 B1 B6 13.6(5) . . . . ?
N4 C7 B1 Te2 9.7(5) . . . . ?
C40 C7 B1 Te2 -172.4(2) . . . . ?
N5 B6 B1 C7 88.0(4) . . . . ?
N6 B6 B1 C7 -92.8(4) . . . . ?
N5 B6 B1 Te2 -86.6(3) . . . . ?
N6 B6 B1 Te2 92.6(3) . . . . ?
