#------------------------------------------------------------------------------
#$Date: 2024-07-05 18:09:23 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292932 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/16/1571620.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_1571620
loop_
_publ_author_name
'Yang, Jingting'
'Xu, Xin'
'Lin, Zhenyang'
'Xie, Zuowei'
_publ_section_title
;
 Metallaaromaticity involving a d⁰ early transition metal
 centre: synthesis, structure, and aromaticity of tantallapyridinazirine
 complexes.
;
_journal_issue                   21
_journal_name_full               'Chemical science'
_journal_page_first              7943
_journal_page_last               7948
_journal_paper_doi               10.1039/d4sc02629b
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C41.5 H53 B10 N2 Ta'
_chemical_formula_weight         868.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-08-14 deposited with the CCDC.	2024-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.8430(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3519(4)
_cell_length_b                   17.5941(8)
_cell_length_c                   28.9963(13)
_cell_measurement_reflns_used    4545
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      15
_cell_volume                     4714.3(4)
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_collection       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            131173
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_min         2.490
_exptl_absorpt_coefficient_mu    2.360
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4779
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_description       block
_exptl_crystal_F_000             1756
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.093
_refine_diff_density_min         -1.567
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         8484
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.200
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0283P)²+13.0074P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0834
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7767
_reflns_number_total             8484
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc02629b2.cif
_cod_data_source_block           7
_cod_depositor_comments
'Adding full bibliography for 1571618--1571620.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C41.50 H53 B10 N2 Ta'
_cod_database_code               1571620
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.452
_shelx_estimated_absorpt_t_max   0.650
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'
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
Ta1 Ta -0.04201(2) 0.31569(2) 0.25447(2) 0.02650(6) Uani 1 1 d . . . . .
N1 N 0.1096(4) 0.36397(19) 0.30100(12) 0.0299(7) Uani 1 1 d . . . . .
C1 C -0.0082(5) 0.3722(2) 0.14248(15) 0.0353(10) Uani 1 1 d . . . . .
N2 N -0.0753(4) 0.19788(18) 0.26244(12) 0.0289(7) Uani 1 1 d . . . . .
C2 C 0.0669(4) 0.3209(2) 0.19042(14) 0.0312(9) Uani 1 1 d . . . . .
C3 C 0.1367(4) 0.2882(2) 0.30010(14) 0.0302(9) Uani 1 1 d . . . . .
C11 C -0.1551(5) 0.4115(3) 0.14595(17) 0.0431(11) Uani 1 1 d . . . . .
C12 C -0.2773(6) 0.3822(4) 0.1092(2) 0.0633(16) Uani 1 1 d . . . . .
H12A H -0.253697 0.391474 0.078612 0.095 Uiso 1 1 calc R U . . .
H12B H -0.289356 0.328554 0.113399 0.095 Uiso 1 1 calc R U . . .
H12C H -0.365589 0.408017 0.112444 0.095 Uiso 1 1 calc R U . . .
C13 C -0.1433(7) 0.4979(3) 0.1391(2) 0.0629(16) Uani 1 1 d . . . . .
H13A H -0.067031 0.517911 0.161824 0.094 Uiso 1 1 calc R U . . .
H13B H -0.122162 0.508110 0.108307 0.094 Uiso 1 1 calc R U . . .
H13C H -0.233145 0.521704 0.142855 0.094 Uiso 1 1 calc R U . . .
C14 C -0.1927(5) 0.3967(2) 0.19470(16) 0.0363(10) Uani 1 1 d . . . . .
C15 C -0.2838(5) 0.3385(3) 0.20753(18) 0.0408(11) Uani 1 1 d . . . . .
H15A H -0.338602 0.302028 0.186165 0.049 Uiso 1 1 calc R U . . .
C16 C -0.2922(5) 0.3463(3) 0.25531(19) 0.0452(12) Uani 1 1 d . . . . .
H16A H -0.358123 0.318240 0.272301 0.054 Uiso 1 1 calc R U . . .
C17 C -0.2073(5) 0.4097(3) 0.27260(18) 0.0441(11) Uani 1 1 d . . . . .
H17A H -0.206583 0.433712 0.303125 0.053 Uiso 1 1 calc R U . . .
C18 C -0.1462(5) 0.4403(2) 0.23497(16) 0.0371(10) Uani 1 1 d . . . . .
H18A H -0.091769 0.487974 0.235759 0.045 Uiso 1 1 calc R U . . .
C19 C 0.1484(5) 0.4181(2) 0.33792(15) 0.0345(9) Uani 1 1 d . . . . .
C20 C 0.2421(5) 0.4777(3) 0.33190(16) 0.0377(10) Uani 1 1 d . . . . .
C21 C 0.2786(6) 0.5287(3) 0.36852(19) 0.0546(14) Uani 1 1 d . . . . .
H21A H 0.341499 0.568526 0.365219 0.065 Uiso 1 1 calc R U . . .
C29 C -0.4155(6) 0.1168(3) 0.1943(2) 0.0551(14) Uani 1 1 d . . . . .
H29A H -0.448661 0.096029 0.165137 0.066 Uiso 1 1 calc R U . . .
C30 C -0.5106(6) 0.1287(3) 0.2246(2) 0.0608(16) Uani 1 1 d . . . . .
H30A H -0.608690 0.119762 0.215159 0.073 Uiso 1 1 calc R U . . .
C31 C -0.4621(5) 0.1542(3) 0.2693(2) 0.0556(15) Uani 1 1 d . . . . .
H31A H -0.526814 0.159068 0.290452 0.067 Uiso 1 1 calc R U . . .
C32 C -0.3155(5) 0.1728(2) 0.28307(19) 0.0418(11) Uani 1 1 d . . . . .
C27 C -0.2230(4) 0.1683(2) 0.24951(17) 0.0346(10) Uani 1 1 d . . . . .
C28 C -0.2693(5) 0.1349(2) 0.20607(17) 0.0414(11) Uani 1 1 d . . . . .
C33 C -0.1675(6) 0.1116(3) 0.17349(18) 0.0501(12) Uani 1 1 d . . . . .
H33A H -0.071199 0.127658 0.185926 0.075 Uiso 1 1 calc R U . . .
H33B H -0.169438 0.057294 0.170103 0.075 Uiso 1 1 calc R U . . .
H33C H -0.196666 0.134839 0.143578 0.075 Uiso 1 1 calc R U . . .
C34 C -0.2625(6) 0.1967(3) 0.33242(19) 0.0507(13) Uani 1 1 d . . . . .
H34A H -0.341710 0.196204 0.349921 0.076 Uiso 1 1 calc R U . . .
H34B H -0.188963 0.162071 0.346338 0.076 Uiso 1 1 calc R U . . .
H34C H -0.223005 0.247063 0.332578 0.076 Uiso 1 1 calc R U . . .
C35 C 0.3351(5) 0.2406(3) 0.36145(16) 0.0382(10) Uani 1 1 d . . . . .
C36 C 0.4211(5) 0.3056(3) 0.36287(18) 0.0442(11) Uani 1 1 d . . . . .
H36A H 0.401989 0.341366 0.339123 0.053 Uiso 1 1 calc R U . . .
C37 C 0.5341(6) 0.3179(3) 0.39887(19) 0.0542(14) Uani 1 1 d . . . . .
H37A H 0.587468 0.362624 0.399330 0.065 Uiso 1 1 calc R U . . .
C38 C 0.5691(6) 0.2657(4) 0.43386(19) 0.0620(16) Uani 1 1 d . . . . .
C39 C 0.4882(7) 0.2009(4) 0.4323(2) 0.0713(19) Uani 1 1 d . . . . .
H39A H 0.511400 0.164691 0.455655 0.086 Uiso 1 1 calc R U . . .
C40 C 0.3728(6) 0.1873(4) 0.3973(2) 0.0584(14) Uani 1 1 d . . . . .
H40A H 0.319892 0.142561 0.397535 0.070 Uiso 1 1 calc R U . . .
C41 C 0.6935(8) 0.2826(6) 0.4736(2) 0.101(3) Uani 1 1 d . . . . .
H41A H 0.736295 0.330702 0.468113 0.152 Uiso 1 1 calc R U . . .
H41B H 0.656706 0.284288 0.502723 0.152 Uiso 1 1 calc R U . . .
H41C H 0.765342 0.243348 0.474833 0.152 Uiso 1 1 calc R U . . .
C22 C 0.2233(7) 0.5210(3) 0.4093(2) 0.0666(17) Uani 1 1 d . . . . .
H22A H 0.246861 0.556250 0.433175 0.080 Uiso 1 1 calc R U . . .
C23 C 0.1339(7) 0.4620(3) 0.41491(19) 0.0626(16) Uani 1 1 d . . . . .
H23A H 0.098488 0.457189 0.443039 0.075 Uiso 1 1 calc R U . . .
C24 C 0.0935(5) 0.4085(3) 0.38010(17) 0.0442(11) Uani 1 1 d . . . . .
C25 C 0.3101(6) 0.4849(3) 0.28887(19) 0.0531(13) Uani 1 1 d . . . . .
H25A H 0.273678 0.445752 0.267165 0.080 Uiso 1 1 calc R U . . .
H25B H 0.287172 0.533799 0.274926 0.080 Uiso 1 1 calc R U . . .
H25C H 0.413152 0.479970 0.296801 0.080 Uiso 1 1 calc R U . . .
C26 C -0.0036(7) 0.3438(4) 0.3884(2) 0.0599(15) Uani 1 1 d . . . . .
H26A H -0.020718 0.312360 0.361045 0.090 Uiso 1 1 calc R U . . .
H26B H 0.041794 0.314158 0.414392 0.090 Uiso 1 1 calc R U . . .
H26C H -0.093962 0.363406 0.395080 0.090 Uiso 1 1 calc R U . . .
C47 C -0.1638(19) 0.0357(9) 0.0406(6) 0.115(6) Uani 0.5 1 d D U P . .
H47A H -0.208595 -0.000639 0.058494 0.172 Uiso 0.5 1 calc R U P . .
H47B H -0.156357 0.014704 0.010496 0.172 Uiso 0.5 1 calc R U P . .
H47C H -0.068850 0.047737 0.056590 0.172 Uiso 0.5 1 calc R U P . .
C48 C -0.2553(11) 0.1079(6) 0.0345(4) 0.071(4) Uani 0.5 1 d D U P . .
C49 C -0.2154(12) 0.1689(8) 0.0102(4) 0.069(4) Uani 0.5 1 d D . P . .
H49A H -0.130049 0.167954 -0.002550 0.083 Uiso 0.5 1 calc R U P . .
C50 C -0.3030(15) 0.2308(8) 0.0052(4) 0.092(6) Uani 0.5 1 d D . P . .
H50A H -0.278171 0.270507 -0.013232 0.111 Uiso 0.5 1 calc R U P . .
C51 C -0.4243(14) 0.2389(7) 0.0251(4) 0.071(4) Uani 0.5 1 d D . P . .
H51A H -0.479237 0.283177 0.022173 0.086 Uiso 0.5 1 calc R U P . .
C52 C -0.4594(11) 0.1782(8) 0.0494(4) 0.079(5) Uani 0.5 1 d D . P . .
H52A H -0.540994 0.181266 0.063993 0.094 Uiso 0.5 1 calc R U P . .
C53 C -0.3805(10) 0.1123(7) 0.0536(3) 0.055(3) Uani 0.5 1 d D . P . .
H53A H -0.411610 0.070752 0.069252 0.065 Uiso 0.5 1 calc R U P . .
B3 B -0.0102(6) 0.2751(3) 0.14052(18) 0.0368(11) Uani 1 1 d . . . . .
H3 H -0.110131 0.241482 0.138565 0.044 Uiso 1 1 calc R U . . .
C4 C 0.2115(4) 0.2303(2) 0.32412(15) 0.0339(9) Uani 1 1 d . . . . .
B4 B 0.0290(7) 0.3299(3) 0.0920(2) 0.0478(14) Uani 1 1 d . . . . .
H4 H -0.043779 0.331320 0.058420 0.057 Uiso 1 1 calc R U . . .
C5 C 0.1499(5) 0.1576(3) 0.31143(16) 0.0366(10) Uani 1 1 d . . . . .
H5A H 0.206076 0.115553 0.321838 0.044 Uiso 1 1 calc R U . . .
B5 B 0.1253(7) 0.4112(3) 0.1154(2) 0.0486(14) Uani 1 1 d . . . . .
H5 H 0.114870 0.465902 0.096779 0.058 Uiso 1 1 calc R U . . .
C6 C 0.0176(4) 0.1427(2) 0.28571(15) 0.0319(9) Uani 1 1 d . . . . .
B6 B 0.1426(6) 0.4056(3) 0.17687(19) 0.0385(12) Uani 1 1 d . . . . .
H6 H 0.141299 0.456748 0.198650 0.046 Uiso 1 1 calc R U . . .
C7 C -0.0339(5) 0.0616(3) 0.28558(17) 0.0416(11) Uani 1 1 d . . . . .
H7A H -0.127199 0.057648 0.266591 0.062 Uiso 1 1 calc R U . . .
H7B H 0.033593 0.029330 0.273157 0.062 Uiso 1 1 calc R U . . .
H7C H -0.041002 0.046272 0.316916 0.062 Uiso 1 1 calc R U . . .
B7 B 0.1561(6) 0.2447(3) 0.17265(19) 0.0388(12) Uani 1 1 d . . . . .
H7 H 0.165758 0.190150 0.191463 0.047 Uiso 1 1 calc R U . . .
B8 B 0.1358(7) 0.2489(3) 0.1112(2) 0.0459(13) Uani 1 1 d . . . . .
H8 H 0.132049 0.197025 0.089865 0.055 Uiso 1 1 calc R U . . .
B9 B 0.2204(7) 0.3336(4) 0.0958(2) 0.0524(15) Uani 1 1 d . . . . .
H9 H 0.272844 0.337147 0.064420 0.063 Uiso 1 1 calc R U . . .
B10 B 0.2909(7) 0.3823(3) 0.1483(2) 0.0478(14) Uani 1 1 d . . . . .
H10 H 0.388297 0.418167 0.151313 0.057 Uiso 1 1 calc R U . . .
B11 B 0.2523(6) 0.3256(3) 0.1954(2) 0.0415(12) Uani 1 1 d . . . . .
H11 H 0.325190 0.324412 0.229017 0.050 Uiso 1 1 calc R U . . .
B12 B 0.2987(6) 0.2810(3) 0.1450(2) 0.0459(13) Uani 1 1 d . . . . .
H12 H 0.401540 0.250467 0.145441 0.055 Uiso 1 1 calc R U . . .
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'
Ta Ta -0.7052 6.5227 '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
N1 Ta1 C3 39.55(16) . . ?
N1 Ta1 N2 116.47(14) . . ?
C3 Ta1 N2 79.31(15) . . ?
N1 Ta1 C2 100.14(15) . . ?
C3 Ta1 C2 96.66(15) . . ?
N2 Ta1 C2 102.87(14) . . ?
N1 Ta1 C17 88.44(16) . . ?
C3 Ta1 C17 121.43(17) . . ?
N2 Ta1 C17 123.12(15) . . ?
C2 Ta1 C17 123.07(16) . . ?
N1 Ta1 C16 119.35(16) . . ?
C3 Ta1 C16 138.92(17) . . ?
N2 Ta1 C16 93.37(15) . . ?
C2 Ta1 C16 124.27(16) . . ?
C17 Ta1 C16 34.43(17) . . ?
N1 Ta1 C18 89.49(15) . . ?
C3 Ta1 C18 128.99(17) . . ?
N2 Ta1 C18 148.15(14) . . ?
C2 Ta1 C18 89.29(15) . . ?
C17 Ta1 C18 34.17(16) . . ?
C16 Ta1 C18 56.24(16) . . ?
N1 Ta1 C15 142.67(15) . . ?
C3 Ta1 C15 170.55(16) . . ?
N2 Ta1 C15 94.66(14) . . ?
C2 Ta1 C15 91.75(16) . . ?
C17 Ta1 C15 56.03(17) . . ?
C16 Ta1 C15 33.37(17) . . ?
C18 Ta1 C15 55.15(16) . . ?
N1 Ta1 C14 119.51(14) . . ?
C3 Ta1 C14 155.33(16) . . ?
N2 Ta1 C14 123.86(14) . . ?
C2 Ta1 C14 71.58(15) . . ?
C17 Ta1 C14 56.02(16) . . ?
C16 Ta1 C14 55.57(16) . . ?
C18 Ta1 C14 33.13(15) . . ?
C15 Ta1 C14 33.02(15) . . ?
C3 N1 C19 129.7(4) . . ?
C3 N1 Ta1 71.6(2) . . ?
C19 N1 Ta1 149.3(3) . . ?
C11 C1 B6 117.9(4) . . ?
C11 C1 B3 116.2(4) . . ?
B6 C1 B3 111.7(4) . . ?
C11 C1 C2 115.9(3) . . ?
B6 C1 C2 60.5(3) . . ?
B3 C1 C2 60.1(3) . . ?
C11 C1 B5 124.3(4) . . ?
B6 C1 B5 62.3(3) . . ?
B3 C1 B5 112.9(4) . . ?
C2 C1 B5 110.2(4) . . ?
C11 C1 B4 122.9(4) . . ?
B6 C1 B4 112.9(4) . . ?
B3 C1 B4 62.8(3) . . ?
C2 C1 B4 110.5(3) . . ?
B5 C1 B4 61.9(3) . . ?
C6 N2 C27 111.5(3) . . ?
C6 N2 Ta1 129.8(3) . . ?
C27 N2 Ta1 117.9(2) . . ?
B7 C2 C1 109.2(3) . . ?
B7 C2 B3 62.4(3) . . ?
C1 C2 B3 59.8(3) . . ?
B7 C2 B11 61.9(3) . . ?
C1 C2 B11 109.0(3) . . ?
B3 C2 B11 112.4(4) . . ?
B7 C2 B6 112.1(3) . . ?
C1 C2 B6 59.4(3) . . ?
B3 C2 B6 110.4(3) . . ?
B11 C2 B6 62.1(3) . . ?
B7 C2 Ta1 121.5(3) . . ?
C1 C2 Ta1 120.6(3) . . ?
B3 C2 Ta1 119.4(3) . . ?
B11 C2 Ta1 120.7(3) . . ?
B6 C2 Ta1 118.5(3) . . ?
N1 C3 C4 143.7(4) . . ?
N1 C3 Ta1 68.9(2) . . ?
C4 C3 Ta1 145.0(3) . . ?
C12 C11 C14 109.5(4) . . ?
C12 C11 C13 107.8(5) . . ?
C14 C11 C13 108.6(4) . . ?
C12 C11 C1 112.2(4) . . ?
C14 C11 C1 108.3(4) . . ?
C13 C11 C1 110.4(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C18 C14 C15 107.3(4) . . ?
C18 C14 C11 126.0(4) . . ?
C15 C14 C11 126.7(4) . . ?
C18 C14 Ta1 70.6(2) . . ?
C15 C14 Ta1 72.8(2) . . ?
C11 C14 Ta1 123.5(3) . . ?
C16 C15 C14 108.3(4) . . ?
C16 C15 Ta1 70.1(3) . . ?
C14 C15 Ta1 74.2(2) . . ?
C16 C15 H15A 125.7 . . ?
C14 C15 H15A 125.7 . . ?
Ta1 C15 H15A 125.7 . . ?
C15 C16 C17 108.2(4) . . ?
C15 C16 Ta1 76.5(3) . . ?
C17 C16 Ta1 71.7(3) . . ?
C15 C16 H16A 125.5 . . ?
C17 C16 H16A 125.5 . . ?
Ta1 C16 H16A 125.5 . . ?
C18 C17 C16 107.3(4) . . ?
C18 C17 Ta1 75.0(3) . . ?
C16 C17 Ta1 73.8(3) . . ?
C18 C17 H17A 125.8 . . ?
C16 C17 H17A 125.8 . . ?
Ta1 C17 H17A 125.8 . . ?
C14 C18 C17 108.8(4) . . ?
C14 C18 Ta1 76.3(2) . . ?
C17 C18 Ta1 70.8(2) . . ?
C14 C18 H18A 125.3 . . ?
C17 C18 H18A 125.3 . . ?
Ta1 C18 H18A 125.3 . . ?
C20 C19 C24 121.3(4) . . ?
C20 C19 N1 119.8(4) . . ?
C24 C19 N1 118.9(4) . . ?
C21 C20 C19 118.3(5) . . ?
C21 C20 C25 119.8(4) . . ?
C19 C20 C25 121.8(4) . . ?
C22 C21 C20 121.0(5) . . ?
C22 C21 H21A 119.5 . . ?
C20 C21 H21A 119.5 . . ?
C30 C29 C28 121.4(5) . . ?
C30 C29 H29A 119.3 . . ?
C28 C29 H29A 119.3 . . ?
C29 C30 C31 120.3(5) . . ?
C29 C30 H30A 119.9 . . ?
C31 C30 H30A 119.9 . . ?
C30 C31 C32 120.5(5) . . ?
C30 C31 H31A 119.8 . . ?
C32 C31 H31A 119.8 . . ?
C27 C32 C31 118.0(5) . . ?
C27 C32 C34 122.0(4) . . ?
C31 C32 C34 120.0(5) . . ?
C28 C27 C32 120.7(4) . . ?
C28 C27 N2 121.9(4) . . ?
C32 C27 N2 117.4(4) . . ?
C29 C28 C27 118.2(5) . . ?
C29 C28 C33 118.6(5) . . ?
C27 C28 C33 123.0(4) . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C40 116.6(5) . . ?
C36 C35 C4 120.5(4) . . ?
C40 C35 C4 122.9(5) . . ?
C37 C36 C35 121.4(5) . . ?
C37 C36 H36A 119.3 . . ?
C35 C36 H36A 119.3 . . ?
C38 C37 C36 121.4(6) . . ?
C38 C37 H37A 119.3 . . ?
C36 C37 H37A 119.3 . . ?
C39 C38 C37 117.9(5) . . ?
C39 C38 C41 122.6(6) . . ?
C37 C38 C41 119.5(7) . . ?
C38 C39 C40 122.3(6) . . ?
C38 C39 H39A 118.9 . . ?
C40 C39 H39A 118.9 . . ?
C39 C40 C35 120.4(6) . . ?
C39 C40 H40A 119.8 . . ?
C35 C40 H40A 119.8 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C23 C22 C21 120.0(5) . . ?
C23 C22 H22A 120.0 . . ?
C21 C22 H22A 120.0 . . ?
C22 C23 C24 122.3(5) . . ?
C22 C23 H23A 118.8 . . ?
C24 C23 H23A 118.8 . . ?
C23 C24 C19 117.1(5) . . ?
C23 C24 C26 120.1(5) . . ?
C19 C24 C26 122.8(4) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 C53 118.8(10) . . ?
C49 C48 C47 121.3(13) . . ?
C53 C48 C47 119.9(13) . . ?
C50 C49 C48 118.5(10) . . ?
C50 C49 H49A 120.8 . . ?
C48 C49 H49A 120.8 . . ?
C51 C50 C49 124.6(12) . . ?
C51 C50 H50A 117.7 . . ?
C49 C50 H50A 117.7 . . ?
C52 C51 C50 115.2(12) . . ?
C52 C51 H51A 122.4 . . ?
C50 C51 H51A 122.4 . . ?
C51 C52 C53 123.1(11) . . ?
C51 C52 H52A 118.4 . . ?
C53 C52 H52A 118.4 . . ?
C52 C53 C48 119.5(10) . . ?
C52 C53 H53A 120.3 . . ?
C48 C53 H53A 120.3 . . ?
C1 B3 C2 60.1(3) . . ?
C1 B3 B7 106.3(4) . . ?
C2 B3 B7 58.4(3) . . ?
C1 B3 B8 105.7(4) . . ?
C2 B3 B8 105.7(4) . . ?
B7 B3 B8 59.7(3) . . ?
C1 B3 B4 59.0(3) . . ?
C2 B3 B4 107.4(4) . . ?
B7 B3 B4 107.9(4) . . ?
B8 B3 B4 59.9(3) . . ?
C1 B3 H3 123.0 . . ?
C2 B3 H3 122.7 . . ?
B7 B3 H3 122.4 . . ?
B8 B3 H3 123.0 . . ?
B4 B3 H3 121.6 . . ?
C3 C4 C5 112.5(4) . . ?
C3 C4 C35 124.6(4) . . ?
C5 C4 C35 122.8(4) . . ?
C1 B4 B5 58.9(3) . . ?
C1 B4 B9 105.3(4) . . ?
B5 B4 B9 59.9(4) . . ?
C1 B4 B8 104.9(4) . . ?
B5 B4 B8 107.5(5) . . ?
B9 B4 B8 59.9(3) . . ?
C1 B4 B3 58.2(3) . . ?
B5 B4 B3 106.8(4) . . ?
B9 B4 B3 107.3(4) . . ?
B8 B4 B3 59.7(3) . . ?
C1 B4 H4 124.3 . . ?
B5 B4 H4 122.0 . . ?
B9 B4 H4 122.3 . . ?
B8 B4 H4 122.4 . . ?
B3 B4 H4 122.4 . . ?
C6 C5 C4 127.4(4) . . ?
C6 C5 H5A 116.3 . . ?
C4 C5 H5A 116.3 . . ?
C1 B5 B10 106.1(4) . . ?
C1 B5 B6 58.5(3) . . ?
B10 B5 B6 60.1(3) . . ?
C1 B5 B4 59.2(3) . . ?
B10 B5 B4 109.1(4) . . ?
B6 B5 B4 107.7(4) . . ?
C1 B5 B9 105.9(4) . . ?
B10 B5 B9 60.6(4) . . ?
B6 B5 B9 107.9(4) . . ?
B4 B5 B9 60.3(4) . . ?
C1 B5 H5 123.9 . . ?
B10 B5 H5 121.4 . . ?
B6 B5 H5 122.1 . . ?
B4 B5 H5 121.2 . . ?
B9 B5 H5 121.9 . . ?
C5 C6 N2 124.8(4) . . ?
C5 C6 C7 116.4(4) . . ?
N2 C6 C7 118.6(4) . . ?
C1 B6 C2 60.1(3) . . ?
C1 B6 B5 59.3(3) . . ?
C2 B6 B5 107.5(4) . . ?
C1 B6 B10 106.5(4) . . ?
C2 B6 B10 106.6(4) . . ?
B5 B6 B10 59.9(3) . . ?
C1 B6 B11 106.9(4) . . ?
C2 B6 B11 58.9(3) . . ?
B5 B6 B11 108.0(4) . . ?
B10 B6 B11 60.0(3) . . ?
C1 B6 H6 122.5 . . ?
C2 B6 H6 122.4 . . ?
B5 B6 H6 121.7 . . ?
B10 B6 H6 122.5 . . ?
B11 B6 H6 122.1 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 B7 B11 59.6(3) . . ?
C2 B7 B8 106.9(4) . . ?
B11 B7 B8 108.3(4) . . ?
C2 B7 B3 59.2(3) . . ?
B11 B7 B3 108.1(4) . . ?
B8 B7 B3 60.4(3) . . ?
C2 B7 B12 106.9(4) . . ?
B11 B7 B12 60.1(3) . . ?
B8 B7 B12 60.1(3) . . ?
B3 B7 B12 108.3(4) . . ?
C2 B7 H7 123.0 . . ?
B11 B7 H7 121.5 . . ?
B8 B7 H7 121.7 . . ?
B3 B7 H7 121.6 . . ?
B12 B7 H7 121.8 . . ?
B7 B8 B12 60.3(3) . . ?
B7 B8 B3 60.0(3) . . ?
B12 B8 B3 108.1(4) . . ?
B7 B8 B9 107.8(4) . . ?
B12 B8 B9 59.5(4) . . ?
B3 B8 B9 107.9(4) . . ?
B7 B8 B4 108.5(4) . . ?
B12 B8 B4 108.1(4) . . ?
B3 B8 B4 60.4(3) . . ?
B9 B8 B4 60.0(4) . . ?
B7 B8 H8 121.5 . . ?
B12 B8 H8 121.7 . . ?
B3 B8 H8 121.6 . . ?
B9 B8 H8 122.1 . . ?
B4 B8 H8 121.4 . . ?
B12 B9 B5 108.2(4) . . ?
B12 B9 B8 60.1(3) . . ?
B5 B9 B8 107.5(4) . . ?
B12 B9 B4 108.6(4) . . ?
B5 B9 B4 59.8(3) . . ?
B8 B9 B4 60.1(3) . . ?
B12 B9 B10 60.6(4) . . ?
B5 B9 B10 59.6(4) . . ?
B8 B9 B10 108.0(4) . . ?
B4 B9 B10 107.9(4) . . ?
B12 B9 H9 121.1 . . ?
B5 B9 H9 122.1 . . ?
B8 B9 H9 121.9 . . ?
B4 B9 H9 121.6 . . ?
B10 B9 H9 121.7 . . ?
B5 B10 B6 60.0(3) . . ?
B5 B10 B11 108.2(4) . . ?
B6 B10 B11 60.2(3) . . ?
B5 B10 B9 59.9(4) . . ?
B6 B10 B9 107.3(4) . . ?
B11 B10 B9 107.2(4) . . ?
B5 B10 B12 107.3(4) . . ?
B6 B10 B12 107.3(4) . . ?
B11 B10 B12 59.7(3) . . ?
B9 B10 B12 59.1(3) . . ?
B5 B10 H10 121.6 . . ?
B6 B10 H10 121.9 . . ?
B11 B10 H10 121.7 . . ?
B9 B10 H10 122.4 . . ?
B12 B10 H10 122.4 . . ?
C2 B11 B7 58.5(3) . . ?
C2 B11 B12 106.3(4) . . ?
B7 B11 B12 60.4(3) . . ?
C2 B11 B10 106.5(4) . . ?
B7 B11 B10 108.6(4) . . ?
B12 B11 B10 60.6(3) . . ?
C2 B11 B6 59.0(3) . . ?
B7 B11 B6 106.9(4) . . ?
B12 B11 B6 107.8(4) . . ?
B10 B11 B6 59.8(3) . . ?
C2 B11 H11 123.6 . . ?
B7 B11 H11 121.9 . . ?
B12 B11 H11 121.7 . . ?
B10 B11 H11 121.5 . . ?
B6 B11 H11 122.3 . . ?
B9 B12 B11 108.1(4) . . ?
B9 B12 B8 60.4(4) . . ?
B11 B12 B8 107.4(4) . . ?
B9 B12 B7 107.9(4) . . ?
B11 B12 B7 59.4(3) . . ?
B8 B12 B7 59.6(3) . . ?
B9 B12 B10 60.3(4) . . ?
B11 B12 B10 59.7(3) . . ?
B8 B12 B10 108.0(4) . . ?
B7 B12 B10 107.2(4) . . ?
B9 B12 H12 121.3 . . ?
B11 B12 H12 122.1 . . ?
B8 B12 H12 121.8 . . ?
B7 B12 H12 122.3 . . ?
B10 B12 H12 121.9 . . ?
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
Ta1 N1 1.991(3) . ?
Ta1 C3 2.024(4) . ?
Ta1 N2 2.114(3) . ?
Ta1 C2 2.253(4) . ?
Ta1 C17 2.377(4) . ?
Ta1 C16 2.404(4) . ?
Ta1 C18 2.430(4) . ?
Ta1 C15 2.486(5) . ?
Ta1 C14 2.504(4) . ?
N1 C3 1.359(6) . ?
N1 C19 1.437(5) . ?
C1 C11 1.556(6) . ?
C1 B6 1.702(7) . ?
C1 B3 1.709(6) . ?
C1 C2 1.714(6) . ?
C1 B5 1.717(7) . ?
C1 B4 1.723(7) . ?
N2 C6 1.404(5) . ?
N2 C27 1.470(5) . ?
C2 B7 1.701(6) . ?
C2 B3 1.715(7) . ?
C2 B11 1.720(7) . ?
C2 B6 1.722(7) . ?
C3 C4 1.365(6) . ?
C11 C12 1.528(7) . ?
C11 C14 1.530(7) . ?
C11 C13 1.540(7) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C18 1.409(6) . ?
C14 C15 1.418(6) . ?
C15 C16 1.406(7) . ?
C15 H15A 0.9800 . ?
C16 C17 1.415(7) . ?
C16 H16A 0.9800 . ?
C17 C18 1.413(7) . ?
C17 H17A 0.9800 . ?
C18 H18A 0.9800 . ?
C19 C20 1.395(6) . ?
C19 C24 1.408(6) . ?
C20 C21 1.392(7) . ?
C20 C25 1.490(7) . ?
C21 C22 1.368(8) . ?
C21 H21A 0.9300 . ?
C29 C30 1.358(9) . ?
C29 C28 1.394(7) . ?
C29 H29A 0.9300 . ?
C30 C31 1.380(9) . ?
C30 H30A 0.9300 . ?
C31 C32 1.406(7) . ?
C31 H31A 0.9300 . ?
C32 C27 1.400(7) . ?
C32 C34 1.501(8) . ?
C27 C28 1.397(7) . ?
C28 C33 1.498(7) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.395(7) . ?
C35 C40 1.404(7) . ?
C35 C4 1.468(6) . ?
C36 C37 1.384(7) . ?
C36 H36A 0.9300 . ?
C37 C38 1.371(8) . ?
C37 H37A 0.9300 . ?
C38 C39 1.364(9) . ?
C38 C41 1.536(8) . ?
C39 C40 1.385(8) . ?
C39 H39A 0.9300 . ?
C40 H40A 0.9300 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C22 C23 1.359(8) . ?
C22 H22A 0.9300 . ?
C23 C24 1.389(7) . ?
C23 H23A 0.9300 . ?
C24 C26 1.498(7) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C47 C48 1.527(9) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 C49 1.366(9) . ?
C48 C53 1.371(9) . ?
C49 C50 1.358(9) . ?
C49 H49A 0.9300 . ?
C50 C51 1.357(9) . ?
C50 H50A 0.9300 . ?
C51 C52 1.347(9) . ?
C51 H51A 0.9300 . ?
C52 C53 1.371(9) . ?
C52 H52A 0.9300 . ?
C53 H53A 0.9300 . ?
B3 B7 1.769(7) . ?
B3 B8 1.776(8) . ?
B3 B4 1.789(8) . ?
B3 H3 1.1000 . ?
C4 C5 1.427(6) . ?
B4 B5 1.769(9) . ?
B4 B9 1.778(9) . ?
B4 B8 1.780(8) . ?
B4 H4 1.1000 . ?
C5 C6 1.368(6) . ?
C5 H5A 0.9300 . ?
B5 B10 1.765(9) . ?
B5 B6 1.768(8) . ?
B5 B9 1.770(8) . ?
B5 H5 1.1000 . ?
C6 C7 1.505(6) . ?
B6 B10 1.770(8) . ?
B6 B11 1.776(8) . ?
B6 H6 1.1000 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
B7 B11 1.759(8) . ?
B7 B8 1.764(8) . ?
B7 B12 1.777(8) . ?
B7 H7 1.1000 . ?
B8 B12 1.772(9) . ?
B8 B9 1.777(8) . ?
B8 H8 1.1000 . ?
B9 B12 1.762(9) . ?
B9 B10 1.783(9) . ?
B9 H9 1.1000 . ?
B10 B11 1.773(8) . ?
B10 B12 1.788(9) . ?
B10 H10 1.1000 . ?
B11 B12 1.771(8) . ?
B11 H11 1.1000 . ?
B12 H12 1.1000 . ?
