# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2288668'
loop_
_audit_author_name
_audit_author_address
'Bella Chan'
;The Chinese University of Hong Kong
China
;
_audit_update_record             
;
2023-08-14 deposited with the CCDC.	2024-05-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H51 B10 N2 Si Ta'
_chemical_formula_weight         804.91

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'
Si Si 0.0817 0.0704 '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                   11.5404(5)
_cell_length_b                   16.0849(6)
_cell_length_c                   20.2795(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.6860(10)
_cell_angle_gamma                90
_cell_volume                     3762.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    525
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_F_000             1624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    2.981
_shelx_estimated_absorpt_T_min   0.468
_shelx_estimated_absorpt_T_max   0.587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6032
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            121927
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.375
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6809
_reflns_number_gt                5376
_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 D8VENTURE DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_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)+(0.0321P)²+6.4919P] 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         6809
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0682
_refine_ls_wR_factor_gt          0.0614
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ta1 Ta 0.42506(2) 0.37592(2) 0.27299(2) 0.02427(6) Uani 1 1 d . . . . .
Si1 Si 0.38727(12) 0.19899(8) 0.07346(6) 0.0365(3) Uani 1 1 d . . . . .
N1 N 0.3859(3) 0.39093(19) 0.17739(15) 0.0280(8) Uani 1 1 d . . . . .
N2 N 0.4145(3) 0.2545(2) 0.31140(15) 0.0264(7) Uani 1 1 d . . . . .
C1 C 0.6812(4) 0.4749(2) 0.3191(2) 0.0333(10) Uani 1 1 d . . . . .
C2 C 0.6167(4) 0.3954(2) 0.2736(2) 0.0303(10) Uani 1 1 d . . . . .
C3 C 0.4128(3) 0.3096(2) 0.18786(18) 0.0249(8) Uani 1 1 d . . . . .
C11 C 0.5950(4) 0.5316(3) 0.3564(2) 0.0382(11) Uani 1 1 d . . . . .
C12 C 0.6222(5) 0.5318(3) 0.4315(2) 0.0591(15) Uani 1 1 d . . . . .
H12A H 0.699691 0.551690 0.439791 0.089 Uiso 1 1 calc R U . . .
H12B H 0.568353 0.567406 0.453055 0.089 Uiso 1 1 calc R U . . .
H12C H 0.615468 0.476248 0.448385 0.089 Uiso 1 1 calc R U . . .
C13 C 0.6035(5) 0.6221(3) 0.3329(3) 0.0571(14) Uani 1 1 d . . . . .
H13A H 0.681010 0.642128 0.340884 0.086 Uiso 1 1 calc R U . . .
H13B H 0.584522 0.624923 0.286569 0.086 Uiso 1 1 calc R U . . .
H13C H 0.550224 0.655879 0.356651 0.086 Uiso 1 1 calc R U . . .
C14 C 0.4726(4) 0.5001(3) 0.3438(2) 0.0336(10) Uani 1 1 d . . . . .
C15 C 0.3968(4) 0.5238(3) 0.2903(2) 0.0371(10) Uani 1 1 d . . . . .
H15A H 0.412445 0.567524 0.258131 0.045 Uiso 1 1 calc R U . . .
C16 C 0.2908(4) 0.4825(3) 0.2965(2) 0.0461(12) Uani 1 1 d . . . . .
H16A H 0.219457 0.494549 0.270894 0.055 Uiso 1 1 calc R U . . .
C17 C 0.2989(4) 0.4324(3) 0.3535(2) 0.0434(12) Uani 1 1 d . . . . .
H17A H 0.234427 0.402997 0.373503 0.052 Uiso 1 1 calc R U . . .
C18 C 0.4104(4) 0.4429(3) 0.3823(2) 0.0372(10) Uani 1 1 d . . . . .
H18A H 0.437621 0.419019 0.424392 0.045 Uiso 1 1 calc R U . . .
C19 C 0.3136(4) 0.4291(3) 0.1269(2) 0.0338(10) Uani 1 1 d . . . . .
C20 C 0.3606(4) 0.4893(3) 0.0860(2) 0.0403(11) Uani 1 1 d . . . . .
C21 C 0.2876(6) 0.5231(3) 0.0367(2) 0.0575(15) Uani 1 1 d . . . . .
H21A H 0.316320 0.563401 0.008650 0.069 Uiso 1 1 calc R U . . .
C22 C 0.1751(6) 0.4980(4) 0.0289(3) 0.0678(18) Uani 1 1 d . . . . .
H22A H 0.128859 0.520498 -0.004947 0.081 Uiso 1 1 calc R U . . .
C23 C 0.1295(5) 0.4401(3) 0.0702(3) 0.0559(15) Uani 1 1 d . . . . .
H23A H 0.052099 0.424755 0.064983 0.067 Uiso 1 1 calc R U . . .
C24 C 0.1982(4) 0.4040(3) 0.1200(2) 0.0405(11) Uani 1 1 d . . . . .
C25 C 0.4832(5) 0.5178(3) 0.0938(3) 0.0588(15) Uani 1 1 d . . . . .
H25A H 0.498454 0.559250 0.061121 0.088 Uiso 1 1 calc R U . . .
H25B H 0.495725 0.541095 0.137010 0.088 Uiso 1 1 calc R U . . .
H25C H 0.534314 0.471405 0.088274 0.088 Uiso 1 1 calc R U . . .
C26 C 0.1448(4) 0.3421(3) 0.1651(3) 0.0530(13) Uani 1 1 d . . . . .
H26A H 0.202382 0.322811 0.196648 0.080 Uiso 1 1 calc R U . . .
H26B H 0.082498 0.367903 0.187825 0.080 Uiso 1 1 calc R U . . .
H26C H 0.115416 0.295905 0.139754 0.080 Uiso 1 1 calc R U . . .
C27 C 0.3774(4) 0.2438(3) 0.3793(2) 0.0353(10) Uani 1 1 d . . . . .
C28 C 0.2600(5) 0.2437(3) 0.3906(2) 0.0481(13) Uani 1 1 d . . . . .
C29 C 0.2246(7) 0.2440(4) 0.4562(3) 0.076(2) Uani 1 1 d . . . . .
H29A H 0.145978 0.246641 0.464777 0.091 Uiso 1 1 calc R U . . .
C35 C 0.4977(6) 0.1190(4) 0.0555(3) 0.077(2) Uani 1 1 d . . . . .
H35A H 0.489729 0.072995 0.085155 0.116 Uiso 1 1 calc R U . . .
H35B H 0.486762 0.100102 0.010871 0.116 Uiso 1 1 calc R U . . .
H35C H 0.573727 0.142634 0.061223 0.116 Uiso 1 1 calc R U . . .
C36 C 0.2415(5) 0.1506(4) 0.0610(3) 0.0697(18) Uani 1 1 d . . . . .
H36A H 0.234078 0.104658 0.090761 0.105 Uiso 1 1 calc R U . . .
H36B H 0.182657 0.191106 0.069434 0.105 Uiso 1 1 calc R U . . .
H36C H 0.232761 0.131206 0.016363 0.105 Uiso 1 1 calc R U . . .
C37 C 0.4027(5) 0.2878(3) 0.0163(2) 0.0514(13) Uani 1 1 d . . . . .
H37A H 0.345489 0.329211 0.025541 0.077 Uiso 1 1 calc R U . . .
H37B H 0.478707 0.311380 0.021973 0.077 Uiso 1 1 calc R U . . .
H37C H 0.391741 0.268849 -0.028378 0.077 Uiso 1 1 calc R U . . .
C31 C 0.4168(7) 0.2323(3) 0.4956(3) 0.074(2) Uani 1 1 d . . . . .
H31A H 0.469105 0.226541 0.531121 0.088 Uiso 1 1 calc R U . . .
C32 C 0.4587(5) 0.2318(3) 0.4321(2) 0.0471(13) Uani 1 1 d . . . . .
C33 C 0.1708(4) 0.2401(4) 0.3347(3) 0.0630(16) Uani 1 1 d . . . . .
H33A H 0.094508 0.240635 0.352339 0.095 Uiso 1 1 calc R U . . .
H33B H 0.179957 0.287427 0.306484 0.095 Uiso 1 1 calc R U . . .
H33C H 0.181235 0.190059 0.309826 0.095 Uiso 1 1 calc R U . . .
C34 C 0.5822(5) 0.2089(3) 0.4224(3) 0.0610(16) Uani 1 1 d . . . . .
H34A H 0.598495 0.211323 0.376317 0.092 Uiso 1 1 calc R U . . .
H34B H 0.631831 0.247055 0.446251 0.092 Uiso 1 1 calc R U . . .
H34C H 0.595933 0.153490 0.438479 0.092 Uiso 1 1 calc R U . . .
C30 C 0.3036(8) 0.2407(4) 0.5077(3) 0.085(2) Uani 1 1 d . . . . .
H30A H 0.279114 0.244144 0.550857 0.102 Uiso 1 1 calc R U . . .
B3 B 0.6774(5) 0.4804(3) 0.2354(2) 0.0369(12) Uani 1 1 d . . . . .
H3 H 0.624626 0.526366 0.207806 0.044 Uiso 1 1 calc R U . . .
C4 C 0.4094(3) 0.2319(3) 0.16156(19) 0.0293(9) Uani 1 1 d . . . . .
B4 B 0.8031(5) 0.5095(4) 0.2821(3) 0.0457(14) Uani 1 1 d . . . . .
H4 H 0.833854 0.574200 0.284260 0.055 Uiso 1 1 calc R U . . .
C5 C 0.4245(3) 0.1694(2) 0.2108(2) 0.0301(9) Uani 1 1 d . . . . .
H5A H 0.438668 0.115991 0.195519 0.036 Uiso 1 1 calc R U . . .
B5 B 0.8124(5) 0.4433(4) 0.3520(3) 0.0499(15) Uani 1 1 d . . . . .
H5 H 0.849011 0.464443 0.399851 0.060 Uiso 1 1 calc R U . . .
C6 C 0.4207(3) 0.1783(2) 0.27845(19) 0.0285(9) Uani 1 1 d . . . . .
B6 B 0.6916(4) 0.3743(3) 0.3462(3) 0.0379(11) Uani 1 1 d . . . . .
H6 H 0.647999 0.351526 0.390185 0.046 Uiso 1 1 calc R U . . .
C7 C 0.4164(4) 0.0991(3) 0.3182(2) 0.0398(11) Uani 1 1 d . . . . .
H7A H 0.414007 0.112472 0.364282 0.060 Uiso 1 1 calc R U . . .
H7B H 0.348369 0.068065 0.305380 0.060 Uiso 1 1 calc R U . . .
H7C H 0.484172 0.066383 0.310261 0.060 Uiso 1 1 calc R U . . .
B7 B 0.6986(5) 0.3778(3) 0.2058(3) 0.0431(13) Uani 1 1 d . . . . .
H7 H 0.661481 0.356774 0.158117 0.052 Uiso 1 1 calc R U . . .
B8 B 0.8168(5) 0.4484(4) 0.2110(3) 0.0532(16) Uani 1 1 d . . . . .
H8 H 0.856621 0.473156 0.166493 0.064 Uiso 1 1 calc R U . . .
B9 B 0.8990(5) 0.4247(4) 0.2833(3) 0.0552(17) Uani 1 1 d . . . . .
H9 H 0.993541 0.433650 0.286065 0.066 Uiso 1 1 calc R U . . .
B10 B 0.8317(5) 0.3405(4) 0.3237(3) 0.0524(15) Uani 1 1 d . . . . .
H10 H 0.881087 0.294603 0.353259 0.063 Uiso 1 1 calc R U . . .
B11 B 0.7084(4) 0.3116(3) 0.2746(3) 0.0416(13) Uani 1 1 d . . . . .
H11 H 0.677895 0.246895 0.271894 0.050 Uiso 1 1 calc R U . . .
B12 B 0.8366(5) 0.3439(4) 0.2364(3) 0.0531(16) Uani 1 1 d . . . . .
H12 H 0.890328 0.300324 0.208768 0.064 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
Ta1 N1 1.992(3) . ?
Ta1 C3 2.031(4) . ?
Ta1 N2 2.107(3) . ?
Ta1 C2 2.234(4) . ?
Ta1 C16 2.368(4) . ?
Ta1 C17 2.398(4) . ?
Ta1 C15 2.428(4) . ?
Ta1 C18 2.475(4) . ?
Ta1 C14 2.511(4) . ?
Si1 C37 1.852(5) . ?
Si1 C35 1.854(5) . ?
Si1 C36 1.864(5) . ?
Si1 C4 1.874(4) . ?
N1 C3 1.360(5) . ?
N1 C19 1.439(5) . ?
N2 C6 1.400(5) . ?
N2 C27 1.465(5) . ?
C1 C11 1.562(6) . ?
C1 B3 1.699(6) . ?
C1 B6 1.711(6) . ?
C1 B4 1.706(7) . ?
C1 B5 1.713(7) . ?
C1 C2 1.732(5) . ?
C2 B11 1.712(7) . ?
C2 B6 1.719(6) . ?
C2 B7 1.714(7) . ?
C2 B3 1.730(6) . ?
C3 C4 1.358(5) . ?
C11 C14 1.516(6) . ?
C11 C13 1.535(6) . ?
C11 C12 1.547(6) . ?
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 1.415(6) . ?
C14 C15 1.425(6) . ?
C15 C16 1.400(6) . ?
C15 H15A 0.9800 . ?
C16 C17 1.410(7) . ?
C16 H16A 0.9800 . ?
C17 C18 1.407(6) . ?
C17 H17A 0.9800 . ?
C18 H18A 0.9800 . ?
C19 C20 1.395(6) . ?
C19 C24 1.395(6) . ?
C20 C21 1.399(6) . ?
C20 C25 1.491(7) . ?
C21 C22 1.364(8) . ?
C21 H21A 0.9300 . ?
C22 C23 1.368(8) . ?
C22 H22A 0.9300 . ?
C23 C24 1.392(6) . ?
C23 H23A 0.9300 . ?
C24 C26 1.497(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 . ?
C27 C28 1.381(7) . ?
C27 C32 1.416(6) . ?
C28 C29 1.403(7) . ?
C28 C33 1.509(7) . ?
C29 C30 1.367(10) . ?
C29 H29A 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C31 C30 1.343(10) . ?
C31 C32 1.389(8) . ?
C31 H31A 0.9300 . ?
C32 C34 1.491(8) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C30 H30A 0.9300 . ?
B3 B4 1.772(7) . ?
B3 B8 1.774(8) . ?
B3 B7 1.776(7) . ?
B3 H3 1.1000 . ?
C4 C5 1.424(6) . ?
B4 B9 1.757(9) . ?
B4 B8 1.756(8) . ?
B4 B5 1.774(8) . ?
B4 H4 1.1000 . ?
C5 C6 1.381(5) . ?
C5 H5A 0.9300 . ?
B5 B9 1.765(9) . ?
B5 B10 1.767(9) . ?
B5 B6 1.784(7) . ?
B5 H5 1.1000 . ?
C6 C7 1.509(6) . ?
B6 B11 1.783(7) . ?
B6 B10 1.778(8) . ?
B6 H6 1.1000 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
B7 B11 1.755(8) . ?
B7 B12 1.777(8) . ?
B7 B8 1.775(7) . ?
B7 H7 1.1000 . ?
B8 B12 1.770(9) . ?
B8 B9 1.763(9) . ?
B8 H8 1.1000 . ?
B9 B12 1.753(9) . ?
B9 B10 1.773(9) . ?
B9 H9 1.1000 . ?
B10 B11 1.775(8) . ?
B10 B12 1.773(9) . ?
B10 H10 1.1000 . ?
B11 B12 1.768(8) . ?
B11 H11 1.1000 . ?
B12 H12 1.1000 . ?

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 39.49(14) . . ?
N1 Ta1 N2 117.27(12) . . ?
C3 Ta1 N2 79.87(14) . . ?
N1 Ta1 C2 100.61(14) . . ?
C3 Ta1 C2 97.01(15) . . ?
N2 Ta1 C2 101.30(13) . . ?
N1 Ta1 C16 88.68(15) . . ?
C3 Ta1 C16 121.45(16) . . ?
N2 Ta1 C16 123.46(15) . . ?
C2 Ta1 C16 123.43(16) . . ?
N1 Ta1 C17 119.46(15) . . ?
C3 Ta1 C17 138.55(16) . . ?
N2 Ta1 C17 93.26(15) . . ?
C2 Ta1 C17 124.35(15) . . ?
C16 Ta1 C17 34.41(16) . . ?
N1 Ta1 C15 89.69(14) . . ?
C3 Ta1 C15 129.16(15) . . ?
N2 Ta1 C15 147.67(14) . . ?
C2 Ta1 C15 89.94(15) . . ?
C16 Ta1 C15 33.93(15) . . ?
C17 Ta1 C15 56.17(16) . . ?
N1 Ta1 C18 143.04(14) . . ?
C3 Ta1 C18 170.15(15) . . ?
N2 Ta1 C18 93.81(13) . . ?
C2 Ta1 C18 91.62(15) . . ?
C16 Ta1 C18 56.09(16) . . ?
C17 Ta1 C18 33.51(15) . . ?
C15 Ta1 C18 55.29(14) . . ?
N1 Ta1 C14 119.97(13) . . ?
C3 Ta1 C14 155.85(15) . . ?
N2 Ta1 C14 122.66(13) . . ?
C2 Ta1 C14 71.70(14) . . ?
C16 Ta1 C14 56.10(15) . . ?
C17 Ta1 C14 55.66(15) . . ?
C15 Ta1 C14 33.48(13) . . ?
C18 Ta1 C14 32.96(14) . . ?
C37 Si1 C35 109.5(3) . . ?
C37 Si1 C36 109.9(3) . . ?
C35 Si1 C36 107.9(3) . . ?
C37 Si1 C4 111.5(2) . . ?
C35 Si1 C4 107.9(2) . . ?
C36 Si1 C4 110.2(2) . . ?
C3 N1 C19 130.3(3) . . ?
C3 N1 Ta1 71.8(2) . . ?
C19 N1 Ta1 148.7(3) . . ?
C6 N2 C27 111.4(3) . . ?
C6 N2 Ta1 129.2(3) . . ?
C27 N2 Ta1 118.6(2) . . ?
C11 C1 B3 117.0(4) . . ?
C11 C1 B6 115.9(4) . . ?
B3 C1 B6 111.7(3) . . ?
C11 C1 B4 124.5(4) . . ?
B3 C1 B4 62.7(3) . . ?
B6 C1 B4 113.5(4) . . ?
C11 C1 B5 123.5(4) . . ?
B3 C1 B5 113.7(4) . . ?
B6 C1 B5 62.8(3) . . ?
B4 C1 B5 62.5(3) . . ?
C11 C1 C2 114.8(3) . . ?
B3 C1 C2 60.5(3) . . ?
B6 C1 C2 59.9(2) . . ?
B4 C1 C2 110.7(3) . . ?
B5 C1 C2 110.5(3) . . ?
B11 C2 B6 62.6(3) . . ?
B11 C2 B7 61.6(3) . . ?
B6 C2 B7 112.3(4) . . ?
B11 C2 B3 111.7(3) . . ?
B6 C2 B3 109.9(3) . . ?
B7 C2 B3 62.1(3) . . ?
B11 C2 C1 108.6(3) . . ?
B6 C2 C1 59.5(2) . . ?
B7 C2 C1 108.1(3) . . ?
B3 C2 C1 58.8(2) . . ?
B11 C2 Ta1 120.0(3) . . ?
B6 C2 Ta1 116.7(3) . . ?
B7 C2 Ta1 122.8(3) . . ?
B3 C2 Ta1 121.5(3) . . ?
C1 C2 Ta1 121.1(3) . . ?
C4 C3 N1 145.0(4) . . ?
C4 C3 Ta1 144.8(3) . . ?
N1 C3 Ta1 68.7(2) . . ?
C14 C11 C13 109.4(4) . . ?
C14 C11 C12 109.1(4) . . ?
C13 C11 C12 106.9(4) . . ?
C14 C11 C1 109.1(3) . . ?
C13 C11 C1 110.9(4) . . ?
C12 C11 C1 111.3(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 106.5(4) . . ?
C18 C14 C11 127.6(4) . . ?
C15 C14 C11 125.9(4) . . ?
C18 C14 Ta1 72.1(2) . . ?
C15 C14 Ta1 70.1(2) . . ?
C11 C14 Ta1 123.3(3) . . ?
C16 C15 C14 108.8(4) . . ?
C16 C15 Ta1 70.7(2) . . ?
C14 C15 Ta1 76.5(2) . . ?
C16 C15 H15A 125.3 . . ?
C14 C15 H15A 125.3 . . ?
Ta1 C15 H15A 125.3 . . ?
C15 C16 C17 107.9(4) . . ?
C15 C16 Ta1 75.4(3) . . ?
C17 C16 Ta1 74.0(3) . . ?
C15 C16 H16A 125.6 . . ?
C17 C16 H16A 125.6 . . ?
Ta1 C16 H16A 125.6 . . ?
C16 C17 C18 108.0(4) . . ?
C16 C17 Ta1 71.6(3) . . ?
C18 C17 Ta1 76.3(3) . . ?
C16 C17 H17A 125.6 . . ?
C18 C17 H17A 125.6 . . ?
Ta1 C17 H17A 125.6 . . ?
C17 C18 C14 108.8(4) . . ?
C17 C18 Ta1 70.2(2) . . ?
C14 C18 Ta1 74.9(2) . . ?
C17 C18 H18A 125.5 . . ?
C14 C18 H18A 125.5 . . ?
Ta1 C18 H18A 125.5 . . ?
C20 C19 C24 121.9(4) . . ?
C20 C19 N1 119.5(4) . . ?
C24 C19 N1 118.7(4) . . ?
C19 C20 C21 117.3(5) . . ?
C19 C20 C25 122.3(4) . . ?
C21 C20 C25 120.4(5) . . ?
C22 C21 C20 121.3(5) . . ?
C22 C21 H21A 119.4 . . ?
C20 C21 H21A 119.4 . . ?
C21 C22 C23 120.8(5) . . ?
C21 C22 H22A 119.6 . . ?
C23 C22 H22A 119.6 . . ?
C22 C23 C24 120.5(5) . . ?
C22 C23 H23A 119.8 . . ?
C24 C23 H23A 119.8 . . ?
C23 C24 C19 118.3(5) . . ?
C23 C24 C26 119.0(5) . . ?
C19 C24 C26 122.7(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 . . ?
C28 C27 C32 120.4(4) . . ?
C28 C27 N2 118.1(4) . . ?
C32 C27 N2 121.5(4) . . ?
C27 C28 C29 118.1(6) . . ?
C27 C28 C33 121.8(4) . . ?
C29 C28 C33 120.0(5) . . ?
C30 C29 C28 121.2(6) . . ?
C30 C29 H29A 119.4 . . ?
C28 C29 H29A 119.4 . . ?
Si1 C35 H35A 109.5 . . ?
Si1 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si1 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si1 C36 H36A 109.5 . . ?
Si1 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si1 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si1 C37 H37A 109.5 . . ?
Si1 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si1 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C30 C31 C32 122.4(6) . . ?
C30 C31 H31A 118.8 . . ?
C32 C31 H31A 118.8 . . ?
C31 C32 C27 117.4(6) . . ?
C31 C32 C34 118.9(5) . . ?
C27 C32 C34 123.2(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 . . ?
C31 C30 C29 119.7(6) . . ?
C31 C30 H30A 120.1 . . ?
C29 C30 H30A 120.1 . . ?
C1 B3 C2 60.7(2) . . ?
C1 B3 B4 58.9(3) . . ?
C2 B3 B4 107.8(4) . . ?
C1 B3 B8 105.4(4) . . ?
C2 B3 B8 106.1(4) . . ?
B4 B3 B8 59.4(3) . . ?
C1 B3 B7 106.8(4) . . ?
C2 B3 B7 58.5(3) . . ?
B4 B3 B7 107.9(4) . . ?
B8 B3 B7 60.0(3) . . ?
C1 B3 H3 122.8 . . ?
C2 B3 H3 122.2 . . ?
B4 B3 H3 121.8 . . ?
B8 B3 H3 123.1 . . ?
B7 B3 H3 122.1 . . ?
C3 C4 C5 111.9(3) . . ?
C3 C4 Si1 129.5(3) . . ?
C5 C4 Si1 118.7(3) . . ?
C1 B4 B9 105.5(4) . . ?
C1 B4 B8 105.9(4) . . ?
B9 B4 B8 60.3(4) . . ?
C1 B4 B3 58.4(3) . . ?
B9 B4 B3 107.9(4) . . ?
B8 B4 B3 60.4(3) . . ?
C1 B4 B5 59.0(3) . . ?
B9 B4 B5 60.0(4) . . ?
B8 B4 B5 108.4(4) . . ?
B3 B4 B5 107.4(4) . . ?
C1 B4 H4 124.1 . . ?
B9 B4 H4 122.1 . . ?
B8 B4 H4 121.7 . . ?
B3 B4 H4 121.9 . . ?
B5 B4 H4 121.7 . . ?
C6 C5 C4 128.1(4) . . ?
C6 C5 H5A 115.9 . . ?
C4 C5 H5A 115.9 . . ?
C1 B5 B9 104.9(4) . . ?
C1 B5 B10 105.6(4) . . ?
B9 B5 B10 60.3(4) . . ?
C1 B5 B4 58.6(3) . . ?
B9 B5 B4 59.5(3) . . ?
B10 B5 B4 107.9(4) . . ?
C1 B5 B6 58.6(3) . . ?
B9 B5 B6 107.5(4) . . ?
B10 B5 B6 60.1(3) . . ?
B4 B5 B6 106.9(4) . . ?
C1 B5 H5 124.3 . . ?
B9 B5 H5 122.5 . . ?
B10 B5 H5 121.8 . . ?
B4 B5 H5 122.1 . . ?
B6 B5 H5 122.0 . . ?
C5 C6 N2 124.6(4) . . ?
C5 C6 C7 116.5(4) . . ?
N2 C6 C7 118.8(3) . . ?
C1 B6 C2 60.6(2) . . ?
C1 B6 B11 106.3(4) . . ?
C2 B6 B11 58.5(3) . . ?
C1 B6 B10 105.2(4) . . ?
C2 B6 B10 106.2(4) . . ?
B11 B6 B10 59.8(3) . . ?
C1 B6 B5 58.7(3) . . ?
C2 B6 B5 107.8(4) . . ?
B11 B6 B5 107.6(4) . . ?
B10 B6 B5 59.5(3) . . ?
C1 B6 H6 123.1 . . ?
C2 B6 H6 122.1 . . ?
B11 B6 H6 122.4 . . ?
B10 B6 H6 123.2 . . ?
B5 B6 H6 121.9 . . ?
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 59.1(3) . . ?
C2 B7 B12 106.3(4) . . ?
B11 B7 B12 60.1(3) . . ?
C2 B7 B8 106.7(4) . . ?
B11 B7 B8 108.0(4) . . ?
B12 B7 B8 59.8(3) . . ?
C2 B7 B3 59.4(3) . . ?
B11 B7 B3 107.6(4) . . ?
B12 B7 B3 107.4(4) . . ?
B8 B7 B3 59.9(3) . . ?
C2 B7 H7 123.1 . . ?
B11 B7 H7 121.7 . . ?
B12 B7 H7 122.3 . . ?
B8 B7 H7 121.9 . . ?
B3 B7 H7 122.0 . . ?
B4 B8 B12 107.9(4) . . ?
B4 B8 B9 59.9(4) . . ?
B12 B8 B9 59.5(4) . . ?
B4 B8 B7 108.6(4) . . ?
B12 B8 B7 60.2(3) . . ?
B9 B8 B7 107.8(4) . . ?
B4 B8 B3 60.3(3) . . ?
B12 B8 B3 107.8(4) . . ?
B9 B8 B3 107.5(4) . . ?
B7 B8 B3 60.1(3) . . ?
B4 B8 H8 121.4 . . ?
B12 B8 H8 122.0 . . ?
B9 B8 H8 122.2 . . ?
B7 B8 H8 121.4 . . ?
B3 B8 H8 121.8 . . ?
B12 B9 B4 108.7(4) . . ?
B12 B9 B5 108.7(4) . . ?
B4 B9 B5 60.5(3) . . ?
B12 B9 B8 60.5(4) . . ?
B4 B9 B8 59.9(3) . . ?
B5 B9 B8 108.4(4) . . ?
B12 B9 B10 60.4(4) . . ?
B4 B9 B10 108.3(4) . . ?
B5 B9 B10 59.9(4) . . ?
B8 B9 B10 108.5(4) . . ?
B12 B9 H9 121.1 . . ?
B4 B9 H9 121.5 . . ?
B5 B9 H9 121.4 . . ?
B8 B9 H9 121.5 . . ?
B10 B9 H9 121.6 . . ?
B5 B10 B9 59.8(4) . . ?
B5 B10 B11 108.7(4) . . ?
B9 B10 B11 107.2(4) . . ?
B5 B10 B12 107.7(4) . . ?
B9 B10 B12 59.2(4) . . ?
B11 B10 B12 59.8(3) . . ?
B5 B10 B6 60.4(3) . . ?
B9 B10 B6 107.4(4) . . ?
B11 B10 B6 60.2(3) . . ?
B12 B10 B6 107.6(4) . . ?
B5 B10 H10 121.3 . . ?
B9 B10 H10 122.5 . . ?
B11 B10 H10 121.6 . . ?
B12 B10 H10 122.2 . . ?
B6 B10 H10 121.7 . . ?
C2 B11 B7 59.2(3) . . ?
C2 B11 B12 106.8(4) . . ?
B7 B11 B12 60.6(3) . . ?
C2 B11 B10 106.6(4) . . ?
B7 B11 B10 108.6(4) . . ?
B12 B11 B10 60.1(3) . . ?
C2 B11 B6 58.9(3) . . ?
B7 B11 B6 107.3(4) . . ?
B12 B11 B6 107.7(4) . . ?
B10 B11 B6 60.0(3) . . ?
C2 B11 H11 123.2 . . ?
B7 B11 H11 121.5 . . ?
B12 B11 H11 121.8 . . ?
B10 B11 H11 121.7 . . ?
B6 B11 H11 122.2 . . ?
B9 B12 B8 60.1(4) . . ?
B9 B12 B11 108.4(4) . . ?
B8 B12 B11 107.7(4) . . ?
B9 B12 B7 108.1(4) . . ?
B8 B12 B7 60.0(3) . . ?
B11 B12 B7 59.4(3) . . ?
B9 B12 B10 60.4(4) . . ?
B8 B12 B10 108.1(4) . . ?
B11 B12 B10 60.2(3) . . ?
B7 B12 B10 107.7(4) . . ?
B9 B12 H12 121.3 . . ?
B8 B12 H12 121.8 . . ?
B11 B12 H12 121.9 . . ?
B7 B12 H12 122.0 . . ?
B10 B12 H12 121.6 . . ?

_refine_diff_density_max         0.714
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.088

####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 2288669'
loop_
_audit_author_name
_audit_author_address
'Bella Chan'
;The Chinese University of Hong Kong
China
;
_audit_update_record             
;
2023-08-14 deposited with the CCDC.	2024-05-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H51 B10 N2 Ta'
_chemical_formula_weight         788.83

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   11.5786(8)
_cell_length_b                   12.9866(10)
_cell_length_c                   26.895(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.570(2)
_cell_angle_gamma                90
_cell_volume                     4008.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    284(2)
_cell_measurement_reflns_used    393
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_F_000             1592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    2.768
_shelx_estimated_absorpt_T_min   0.338
_shelx_estimated_absorpt_T_max   0.491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5012
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      284(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            109678
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.689
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7232
_reflns_number_gt                6546
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 D8VENTURE DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_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)+(0.0241P)²+5.3052P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7232
_refine_ls_number_parameters     461
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0232
_refine_ls_wR_factor_ref         0.0542
_refine_ls_wR_factor_gt          0.0525
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.75144(2) 0.30902(2) 0.36999(2) 0.02634(5) Uani 1 1 d . . . . .
N1 N 0.7541(2) 0.19055(19) 0.32369(10) 0.0351(6) Uani 1 1 d . . . . .
N2 N 0.76673(19) 0.45847(17) 0.34090(8) 0.0268(5) Uani 1 1 d . . . . .
C1 C 0.5240(3) 0.2794(2) 0.44065(11) 0.0341(7) Uani 1 1 d . . . . .
C2 C 0.5622(2) 0.3052(2) 0.38238(10) 0.0303(6) Uani 1 1 d . . . . .
C3 C 0.7285(2) 0.2763(2) 0.29534(11) 0.0303(6) Uani 1 1 d . . . . .
C14 C 0.7411(3) 0.2754(3) 0.46111(11) 0.0352(7) Uani 1 1 d . . . . .
C15 C 0.8020(3) 0.1940(3) 0.44142(12) 0.0426(8) Uani 1 1 d . . . . .
H15A H 0.781706 0.120858 0.442454 0.051 Uiso 1 1 calc R U . . .
C16 C 0.9044(3) 0.2339(3) 0.42621(13) 0.0494(9) Uani 1 1 d . . . . .
H16A H 0.968826 0.193017 0.416404 0.059 Uiso 1 1 calc R U . . .
C17 C 0.9078(3) 0.3391(3) 0.43602(12) 0.0466(8) Uani 1 1 d . . . . .
H17A H 0.974748 0.384272 0.433804 0.056 Uiso 1 1 calc R U . . .
C18 C 0.8072(3) 0.3660(3) 0.45757(11) 0.0391(7) Uani 1 1 d . . . . .
H18A H 0.790870 0.433565 0.471261 0.047 Uiso 1 1 calc R U . . .
C19 C 0.8075(3) 0.0933(2) 0.31425(12) 0.0418(8) Uani 1 1 d . . . . .
C20 C 0.7411(4) 0.0032(3) 0.31130(15) 0.0579(10) Uani 1 1 d . . . . .
C21 C 0.7961(5) -0.0890(3) 0.30366(19) 0.0829(14) Uani 1 1 d . . . . .
H21A H 0.753141 -0.149691 0.301819 0.099 Uiso 1 1 calc R U . . .
C22 C 0.9111(6) -0.0928(4) 0.2988(2) 0.0954(18) Uani 1 1 d . . . . .
H22A H 0.946720 -0.155842 0.294713 0.114 Uiso 1 1 calc R U . . .
C23 C 0.9747(4) -0.0037(4) 0.29990(17) 0.0721(13) Uani 1 1 d . . . . .
H23A H 1.052888 -0.006990 0.295455 0.087 Uiso 1 1 calc R U . . .
C24 C 0.9250(3) 0.0918(3) 0.30751(13) 0.0484(8) Uani 1 1 d . . . . .
C25 C 0.6121(4) 0.0038(3) 0.3133(2) 0.0868(16) Uani 1 1 d . . . . .
H25A H 0.586999 0.072895 0.318793 0.130 Uiso 1 1 calc R U . . .
H25B H 0.572200 -0.021476 0.282159 0.130 Uiso 1 1 calc R U . . .
H25C H 0.594645 -0.039478 0.340268 0.130 Uiso 1 1 calc R U . . .
C26 C 0.9969(3) 0.1874(3) 0.30635(16) 0.0606(11) Uani 1 1 d . . . . .
H26A H 0.950545 0.246372 0.312185 0.091 Uiso 1 1 calc R U . . .
H26B H 1.062864 0.183563 0.331977 0.091 Uiso 1 1 calc R U . . .
H26C H 1.023504 0.193622 0.274141 0.091 Uiso 1 1 calc R U . . .
C30 C 0.6969(3) 0.2632(3) 0.19805(11) 0.0429(8) Uani 1 1 d . . . . .
C31 C 0.9709(5) 0.6689(3) 0.43485(17) 0.0770(14) Uani 1 1 d . . . . .
H31A H 1.017030 0.711430 0.457125 0.092 Uiso 1 1 calc R U . . .
C32 C 1.0215(4) 0.6029(3) 0.40471(16) 0.0641(11) Uani 1 1 d . . . . .
H32A H 1.102172 0.602558 0.405997 0.077 Uiso 1 1 calc R U . . .
C33 C 0.9552(3) 0.5363(3) 0.37213(13) 0.0436(8) Uani 1 1 d . . . . .
C34 C 0.6523(4) 0.6252(3) 0.39371(15) 0.0569(10) Uani 1 1 d . . . . .
C35 C 1.0139(3) 0.4692(3) 0.33793(15) 0.0556(10) Uani 1 1 d . . . . .
H35A H 0.956586 0.427947 0.317942 0.083 Uiso 1 1 calc R U . . .
H35B H 1.053912 0.511364 0.316387 0.083 Uiso 1 1 calc R U . . .
H35C H 1.068833 0.425064 0.357489 0.083 Uiso 1 1 calc R U . . .
C27 C 0.8342(3) 0.5355(2) 0.37207(10) 0.0323(6) Uani 1 1 d . . . . .
C28 C 0.7811(3) 0.6077(2) 0.40010(11) 0.0415(8) Uani 1 1 d . . . . .
C29 C 0.8528(5) 0.6724(3) 0.43230(14) 0.0655(12) Uani 1 1 d . . . . .
H29A H 0.819082 0.718845 0.452422 0.079 Uiso 1 1 calc R U . . .
B3 B 0.5050(3) 0.1866(3) 0.39513(14) 0.0405(8) Uani 1 1 d . . . . .
H3 H 0.556607 0.115335 0.396653 0.049 Uiso 1 1 calc R U . . .
C4 C 0.7130(3) 0.3193(2) 0.24884(11) 0.0345(7) Uani 1 1 d . . . . .
B4 B 0.3979(3) 0.2086(3) 0.43594(15) 0.0475(10) Uani 1 1 d . . . . .
H4 H 0.378648 0.151094 0.463723 0.057 Uiso 1 1 calc R U . . .
C5 C 0.7114(2) 0.4289(2) 0.25046(10) 0.0353(7) Uani 1 1 d . . . . .
H5A H 0.687687 0.461876 0.220156 0.042 Uiso 1 1 calc R U . . .
B5 B 0.3974(3) 0.3418(3) 0.44892(15) 0.0453(9) Uani 1 1 d . . . . .
H5 H 0.377851 0.371450 0.485196 0.054 Uiso 1 1 calc R U . . .
C6 C 0.7405(2) 0.4918(2) 0.29115(10) 0.0307(6) Uani 1 1 d . . . . .
B6 B 0.5041(3) 0.3997(3) 0.41596(13) 0.0355(8) Uani 1 1 d . . . . .
H6 H 0.555508 0.466544 0.431132 0.043 Uiso 1 1 calc R U . . .
C7 C 0.7491(3) 0.6060(3) 0.28027(12) 0.0488(9) Uani 1 1 d . . . . .
H7A H 0.769817 0.642695 0.311150 0.073 Uiso 1 1 calc R U . . .
H7B H 0.807637 0.617160 0.258660 0.073 Uiso 1 1 calc R U . . .
H7C H 0.675326 0.630463 0.264119 0.073 Uiso 1 1 calc R U . . .
B7 B 0.4586(3) 0.2522(3) 0.33793(13) 0.0402(8) Uani 1 1 d . . . . .
H7 H 0.478286 0.222841 0.301621 0.048 Uiso 1 1 calc R U . . .
B8 B 0.3546(3) 0.1910(3) 0.37077(16) 0.0503(10) Uani 1 1 d . . . . .
H8 H 0.307004 0.121854 0.355975 0.060 Uiso 1 1 calc R U . . .
B9 B 0.2886(3) 0.2884(4) 0.40430(15) 0.0503(10) Uani 1 1 d . . . . .
H9 H 0.197266 0.283052 0.411250 0.060 Uiso 1 1 calc R U . . .
B10 B 0.3538(3) 0.4081(3) 0.39213(14) 0.0452(9) Uani 1 1 d . . . . .
H10 H 0.305428 0.481145 0.391338 0.054 Uiso 1 1 calc R U . . .
C11 C 0.6274(3) 0.2652(3) 0.48334(11) 0.0395(7) Uani 1 1 d . . . . .
B11 B 0.4589(3) 0.3851(3) 0.35087(13) 0.0371(8) Uani 1 1 d . . . . .
H11 H 0.478896 0.442765 0.323283 0.045 Uiso 1 1 calc R U . . .
C12 C 0.6229(3) 0.1588(3) 0.50804(15) 0.0607(11) Uani 1 1 d . . . . .
H12A H 0.551274 0.152025 0.522129 0.091 Uiso 1 1 calc R U . . .
H12B H 0.627081 0.106134 0.483301 0.091 Uiso 1 1 calc R U . . .
H12C H 0.687491 0.151814 0.534123 0.091 Uiso 1 1 calc R U . . .
B12 B 0.3256(3) 0.3153(3) 0.34383(15) 0.0472(10) Uani 1 1 d . . . . .
H12 H 0.258053 0.327284 0.311558 0.057 Uiso 1 1 calc R U . . .
C13 C 0.6251(3) 0.3467(3) 0.52463(12) 0.0565(10) Uani 1 1 d . . . . .
H13A H 0.553571 0.340969 0.538893 0.085 Uiso 1 1 calc R U . . .
H13B H 0.689764 0.335977 0.550307 0.085 Uiso 1 1 calc R U . . .
H13C H 0.630370 0.414154 0.510468 0.085 Uiso 1 1 calc R U . . .
C42 C 0.6786(16) 0.1473(7) 0.2030(3) 0.109(5) Uani 0.595(14) 1 d . U P A 1
H42A H 0.612432 0.135174 0.220313 0.164 Uiso 0.595(14) 1 calc R U P A 1
H42B H 0.665027 0.116880 0.170233 0.164 Uiso 0.595(14) 1 calc R U P A 1
H42C H 0.746666 0.117143 0.221593 0.164 Uiso 0.595(14) 1 calc R U P A 1
C43 C 0.8014(9) 0.2802(13) 0.1707(4) 0.104(5) Uani 0.595(14) 1 d . U P A 1
H43A H 0.870255 0.255516 0.191003 0.156 Uiso 0.595(14) 1 calc R U P A 1
H43B H 0.790619 0.243393 0.139494 0.156 Uiso 0.595(14) 1 calc R U P A 1
H43C H 0.809540 0.352351 0.164324 0.156 Uiso 0.595(14) 1 calc R U P A 1
C44 C 0.5910(10) 0.3034(9) 0.1645(4) 0.089(4) Uani 0.595(14) 1 d . U P A 1
H44A H 0.522818 0.293842 0.180710 0.134 Uiso 0.595(14) 1 calc R U P A 1
H44B H 0.601103 0.375382 0.158109 0.134 Uiso 0.595(14) 1 calc R U P A 1
H44C H 0.582182 0.266424 0.133279 0.134 Uiso 0.595(14) 1 calc R U P A 1
C42' C 0.8015(14) 0.2016(15) 0.1916(6) 0.090(6) Uani 0.405(14) 1 d . U P A 2
H42D H 0.867148 0.246569 0.191136 0.135 Uiso 0.405(14) 1 calc R U P A 2
H42E H 0.817113 0.153907 0.218953 0.135 Uiso 0.405(14) 1 calc R U P A 2
H42F H 0.788088 0.164278 0.160570 0.135 Uiso 0.405(14) 1 calc R U P A 2
C43' C 0.672(2) 0.3400(12) 0.1545(4) 0.095(6) Uani 0.405(14) 1 d . U P A 2
H43D H 0.739182 0.383555 0.153629 0.143 Uiso 0.405(14) 1 calc R U P A 2
H43E H 0.656764 0.303059 0.123465 0.143 Uiso 0.405(14) 1 calc R U P A 2
H43F H 0.606163 0.381504 0.159280 0.143 Uiso 0.405(14) 1 calc R U P A 2
C44' C 0.5935(16) 0.1968(17) 0.1990(6) 0.108(7) Uani 0.405(14) 1 d . U P A 2
H44D H 0.527200 0.238649 0.203191 0.162 Uiso 0.405(14) 1 calc R U P A 2
H44E H 0.578644 0.159431 0.167998 0.162 Uiso 0.405(14) 1 calc R U P A 2
H44F H 0.607669 0.149061 0.226381 0.162 Uiso 0.405(14) 1 calc R U P A 2
H40C H 0.608500 0.572100 0.367700 0.050 Uiso 1 1 d . . . . .
H40B H 0.618500 0.617300 0.425200 0.050 Uiso 1 1 d . . . . .
H40A H 0.646000 0.685500 0.382100 0.050 Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ta1 N1 1.982(2) . ?
Ta1 C3 2.035(3) . ?
Ta1 N2 2.109(2) . ?
Ta1 C2 2.259(3) . ?
Ta1 C16 2.381(3) . ?
Ta1 C17 2.395(3) . ?
Ta1 C15 2.443(3) . ?
Ta1 C18 2.472(3) . ?
Ta1 C14 2.508(3) . ?
N1 C3 1.360(4) . ?
N1 C19 1.443(4) . ?
N2 C6 1.401(3) . ?
N2 C27 1.463(4) . ?
C1 C11 1.557(4) . ?
C1 B6 1.702(5) . ?
C1 B3 1.711(5) . ?
C1 B5 1.714(5) . ?
C1 B4 1.715(5) . ?
C1 C2 1.717(4) . ?
C2 B6 1.713(4) . ?
C2 B11 1.720(4) . ?
C2 B7 1.722(4) . ?
C2 B3 1.729(5) . ?
C3 C4 1.360(4) . ?
C14 C15 1.411(4) . ?
C14 C18 1.414(5) . ?
C14 C11 1.522(4) . ?
C15 C16 1.403(5) . ?
C15 H15A 0.9800 . ?
C16 C17 1.391(5) . ?
C16 H16A 0.9800 . ?
C17 C18 1.411(5) . ?
C17 H17A 0.9800 . ?
C18 H18A 0.9800 . ?
C19 C20 1.397(5) . ?
C19 C24 1.397(5) . ?
C20 C21 1.384(6) . ?
C20 C25 1.501(6) . ?
C21 C22 1.356(7) . ?
C21 H21A 0.9300 . ?
C22 C23 1.370(7) . ?
C22 H22A 0.9300 . ?
C23 C24 1.393(5) . ?
C23 H23A 0.9300 . ?
C24 C26 1.498(5) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C30 C44' 1.479(14) . ?
C30 C42' 1.481(12) . ?
C30 C43 1.511(9) . ?
C30 C44 1.517(9) . ?
C30 C42 1.529(10) . ?
C30 C43' 1.535(14) . ?
C30 C4 1.537(4) . ?
C31 C29 1.360(7) . ?
C31 C32 1.364(6) . ?
C31 H31A 0.9300 . ?
C32 C33 1.389(5) . ?
C32 H32A 0.9300 . ?
C33 C27 1.401(4) . ?
C33 C35 1.495(5) . ?
C34 C28 1.497(5) . ?
C34 H40C 1.0625 . ?
C34 H40B 0.9838 . ?
C34 H40A 0.8424 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C27 C28 1.396(4) . ?
C28 C29 1.398(5) . ?
C29 H29A 0.9300 . ?
B3 B7 1.778(5) . ?
B3 B8 1.779(6) . ?
B3 B4 1.783(5) . ?
B3 H3 1.1000 . ?
C4 C5 1.424(4) . ?
B4 B5 1.764(6) . ?
B4 B9 1.766(6) . ?
B4 B8 1.773(6) . ?
B4 H4 1.1000 . ?
C5 C6 1.372(4) . ?
C5 H5A 0.9300 . ?
B5 B9 1.764(6) . ?
B5 B10 1.769(5) . ?
B5 B6 1.779(5) . ?
B5 H5 1.1000 . ?
C6 C7 1.518(4) . ?
B6 B11 1.770(5) . ?
B6 B10 1.777(5) . ?
B6 H6 1.1000 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
B7 B11 1.761(6) . ?
B7 B12 1.770(5) . ?
B7 B8 1.773(5) . ?
B7 H7 1.1000 . ?
B8 B12 1.783(6) . ?
B8 B9 1.783(6) . ?
B8 H8 1.1000 . ?
B9 B12 1.770(6) . ?
B9 B10 1.777(6) . ?
B9 H9 1.1000 . ?
B10 B12 1.771(6) . ?
B10 B11 1.777(5) . ?
B10 H10 1.1000 . ?
C11 C13 1.537(5) . ?
C11 C12 1.537(5) . ?
B11 B12 1.779(5) . ?
B11 H11 1.1000 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
B12 H12 1.1000 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C42' H42D 0.9600 . ?
C42' H42E 0.9600 . ?
C42' H42F 0.9600 . ?
C43' H43D 0.9600 . ?
C43' H43E 0.9600 . ?
C43' H43F 0.9600 . ?
C44' H44D 0.9600 . ?
C44' H44E 0.9600 . ?
C44' H44F 0.9600 . ?

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 39.56(11) . . ?
N1 Ta1 N2 118.19(10) . . ?
C3 Ta1 N2 80.36(10) . . ?
N1 Ta1 C2 99.85(10) . . ?
C3 Ta1 C2 97.92(11) . . ?
N2 Ta1 C2 101.84(9) . . ?
N1 Ta1 C16 90.54(13) . . ?
C3 Ta1 C16 122.06(12) . . ?
N2 Ta1 C16 121.38(11) . . ?
C2 Ta1 C16 123.51(11) . . ?
N1 Ta1 C17 121.32(12) . . ?
C3 Ta1 C17 138.88(12) . . ?
N2 Ta1 C17 91.87(10) . . ?
C2 Ta1 C17 123.17(11) . . ?
C16 Ta1 C17 33.85(13) . . ?
N1 Ta1 C15 89.87(11) . . ?
C3 Ta1 C15 129.42(12) . . ?
N2 Ta1 C15 146.23(10) . . ?
C2 Ta1 C15 90.42(11) . . ?
C16 Ta1 C15 33.80(11) . . ?
C17 Ta1 C15 55.75(12) . . ?
N1 Ta1 C18 143.82(11) . . ?
C3 Ta1 C18 170.47(11) . . ?
N2 Ta1 C18 93.09(10) . . ?
C2 Ta1 C18 90.16(10) . . ?
C16 Ta1 C18 55.82(12) . . ?
C17 Ta1 C18 33.65(11) . . ?
C15 Ta1 C18 55.12(11) . . ?
N1 Ta1 C14 119.04(11) . . ?
C3 Ta1 C14 155.64(12) . . ?
N2 Ta1 C14 122.69(10) . . ?
C2 Ta1 C14 71.34(10) . . ?
C16 Ta1 C14 55.61(10) . . ?
C17 Ta1 C14 55.43(11) . . ?
C15 Ta1 C14 33.09(10) . . ?
C18 Ta1 C14 32.98(11) . . ?
C3 N1 C19 133.2(3) . . ?
C3 N1 Ta1 72.32(15) . . ?
C19 N1 Ta1 146.3(2) . . ?
C6 N2 C27 111.6(2) . . ?
C6 N2 Ta1 128.34(18) . . ?
C27 N2 Ta1 118.77(17) . . ?
C11 C1 B6 116.6(3) . . ?
C11 C1 B3 117.3(3) . . ?
B6 C1 B3 111.7(2) . . ?
C11 C1 B5 123.2(3) . . ?
B6 C1 B5 62.8(2) . . ?
B3 C1 B5 113.2(3) . . ?
C11 C1 B4 123.8(3) . . ?
B6 C1 B4 113.2(3) . . ?
B3 C1 B4 62.7(2) . . ?
B5 C1 B4 61.9(2) . . ?
C11 C1 C2 115.5(2) . . ?
B6 C1 C2 60.14(17) . . ?
B3 C1 C2 60.58(19) . . ?
B5 C1 C2 110.7(2) . . ?
B4 C1 C2 110.9(2) . . ?
B6 C2 C1 59.49(18) . . ?
B6 C2 B11 62.07(19) . . ?
C1 C2 B11 108.7(2) . . ?
B6 C2 B7 111.5(2) . . ?
C1 C2 B7 108.4(2) . . ?
B11 C2 B7 61.5(2) . . ?
B6 C2 B3 110.2(2) . . ?
C1 C2 B3 59.53(18) . . ?
B11 C2 B3 112.0(2) . . ?
B7 C2 B3 62.0(2) . . ?
B6 C2 Ta1 121.2(2) . . ?
C1 C2 Ta1 120.70(17) . . ?
B11 C2 Ta1 122.64(19) . . ?
B7 C2 Ta1 120.47(18) . . ?
B3 C2 Ta1 116.96(19) . . ?
C4 C3 N1 147.6(3) . . ?
C4 C3 Ta1 143.7(2) . . ?
N1 C3 Ta1 68.13(16) . . ?
C15 C14 C18 107.2(3) . . ?
C15 C14 C11 125.7(3) . . ?
C18 C14 C11 127.1(3) . . ?
C15 C14 Ta1 70.93(17) . . ?
C18 C14 Ta1 72.13(16) . . ?
C11 C14 Ta1 123.64(19) . . ?
C16 C15 C14 108.4(3) . . ?
C16 C15 Ta1 70.67(18) . . ?
C14 C15 Ta1 75.98(17) . . ?
C16 C15 H15A 125.6 . . ?
C14 C15 H15A 125.6 . . ?
Ta1 C15 H15A 125.6 . . ?
C17 C16 C15 108.2(3) . . ?
C17 C16 Ta1 73.65(19) . . ?
C15 C16 Ta1 75.53(18) . . ?
C17 C16 H16A 125.5 . . ?
C15 C16 H16A 125.5 . . ?
Ta1 C16 H16A 125.5 . . ?
C16 C17 C18 108.4(3) . . ?
C16 C17 Ta1 72.5(2) . . ?
C18 C17 Ta1 76.16(18) . . ?
C16 C17 H17A 125.4 . . ?
C18 C17 H17A 125.4 . . ?
Ta1 C17 H17A 125.4 . . ?
C17 C18 C14 107.8(3) . . ?
C17 C18 Ta1 70.18(18) . . ?
C14 C18 Ta1 74.89(17) . . ?
C17 C18 H18A 125.9 . . ?
C14 C18 H18A 125.9 . . ?
Ta1 C18 H18A 125.9 . . ?
C20 C19 C24 121.2(3) . . ?
C20 C19 N1 119.9(3) . . ?
C24 C19 N1 118.9(3) . . ?
C21 C20 C19 118.2(4) . . ?
C21 C20 C25 119.3(4) . . ?
C19 C20 C25 122.4(3) . . ?
C22 C21 C20 121.5(5) . . ?
C22 C21 H21A 119.2 . . ?
C20 C21 H21A 119.2 . . ?
C21 C22 C23 119.9(4) . . ?
C21 C22 H22A 120.0 . . ?
C23 C22 H22A 120.0 . . ?
C22 C23 C24 121.6(4) . . ?
C22 C23 H23A 119.2 . . ?
C24 C23 H23A 119.2 . . ?
C23 C24 C19 117.4(4) . . ?
C23 C24 C26 119.6(4) . . ?
C19 C24 C26 123.0(3) . . ?
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 . . ?
C44' C30 C42' 111.3(10) . . ?
C43 C30 C44 107.2(7) . . ?
C43 C30 C42 108.4(7) . . ?
C44 C30 C42 106.2(7) . . ?
C44' C30 C43' 108.9(10) . . ?
C42' C30 C43' 109.5(9) . . ?
C44' C30 C4 105.4(6) . . ?
C42' C30 C4 110.8(5) . . ?
C43 C30 C4 110.6(4) . . ?
C44 C30 C4 111.1(4) . . ?
C42 C30 C4 113.0(4) . . ?
C43' C30 C4 111.0(5) . . ?
C29 C31 C32 119.9(4) . . ?
C29 C31 H31A 120.0 . . ?
C32 C31 H31A 120.0 . . ?
C31 C32 C33 121.4(4) . . ?
C31 C32 H32A 119.3 . . ?
C33 C32 H32A 119.3 . . ?
C32 C33 C27 118.4(3) . . ?
C32 C33 C35 119.5(3) . . ?
C27 C33 C35 122.0(3) . . ?
C28 C34 H40C 111.0 . . ?
C28 C34 H40B 112.9 . . ?
H40C C34 H40B 106.8 . . ?
C28 C34 H40A 102.7 . . ?
H40C C34 H40A 110.4 . . ?
H40B C34 H40A 113.1 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C28 C27 C33 120.3(3) . . ?
C28 C27 N2 122.0(3) . . ?
C33 C27 N2 117.7(3) . . ?
C27 C28 C29 118.1(3) . . ?
C27 C28 C34 122.9(3) . . ?
C29 C28 C34 118.8(3) . . ?
C31 C29 C28 121.4(4) . . ?
C31 C29 H29A 119.3 . . ?
C28 C29 H29A 119.3 . . ?
C1 B3 C2 59.89(18) . . ?
C1 B3 B7 106.1(3) . . ?
C2 B3 B7 58.79(19) . . ?
C1 B3 B8 105.6(3) . . ?
C2 B3 B8 106.3(3) . . ?
B7 B3 B8 59.8(2) . . ?
C1 B3 B4 58.7(2) . . ?
C2 B3 B4 107.2(3) . . ?
B7 B3 B4 107.5(3) . . ?
B8 B3 B4 59.7(2) . . ?
C1 B3 H3 123.2 . . ?
C2 B3 H3 122.4 . . ?
B7 B3 H3 122.4 . . ?
B8 B3 H3 122.8 . . ?
B4 B3 H3 122.0 . . ?
C3 C4 C5 112.5(3) . . ?
C3 C4 C30 127.5(3) . . ?
C5 C4 C30 120.0(3) . . ?
C1 B4 B5 59.0(2) . . ?
C1 B4 B9 105.7(3) . . ?
B5 B4 B9 59.9(2) . . ?
C1 B4 B8 105.6(3) . . ?
B5 B4 B8 108.3(3) . . ?
B9 B4 B8 60.5(2) . . ?
C1 B4 B3 58.5(2) . . ?
B5 B4 B3 107.4(3) . . ?
B9 B4 B3 108.0(3) . . ?
B8 B4 B3 60.0(2) . . ?
C1 B4 H4 124.1 . . ?
B5 B4 H4 121.7 . . ?
B9 B4 H4 121.9 . . ?
B8 B4 H4 121.8 . . ?
B3 B4 H4 121.9 . . ?
C6 C5 C4 128.1(3) . . ?
C6 C5 H5A 115.9 . . ?
C4 C5 H5A 115.9 . . ?
C1 B5 B9 105.8(3) . . ?
C1 B5 B4 59.1(2) . . ?
B9 B5 B4 60.1(2) . . ?
C1 B5 B10 105.7(2) . . ?
B9 B5 B10 60.4(2) . . ?
B4 B5 B10 108.3(3) . . ?
C1 B5 B6 58.27(19) . . ?
B9 B5 B6 107.9(3) . . ?
B4 B5 B6 107.2(3) . . ?
B10 B5 B6 60.1(2) . . ?
C1 B5 H5 124.1 . . ?
B9 B5 H5 121.9 . . ?
B4 B5 H5 121.7 . . ?
B10 B5 H5 121.8 . . ?
B6 B5 H5 122.1 . . ?
C5 C6 N2 125.3(3) . . ?
C5 C6 C7 116.4(3) . . ?
N2 C6 C7 118.3(3) . . ?
C1 B6 C2 60.37(18) . . ?
C1 B6 B11 107.1(2) . . ?
C2 B6 B11 59.17(18) . . ?
C1 B6 B10 105.8(3) . . ?
C2 B6 B10 106.7(3) . . ?
B11 B6 B10 60.1(2) . . ?
C1 B6 B5 59.0(2) . . ?
C2 B6 B5 107.9(3) . . ?
B11 B6 B5 108.2(3) . . ?
B10 B6 B5 59.6(2) . . ?
C1 B6 H6 122.8 . . ?
C2 B6 H6 122.0 . . ?
B11 B6 H6 121.8 . . ?
B10 B6 H6 122.8 . . ?
B5 B6 H6 121.7 . . ?
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 59.19(19) . . ?
C2 B7 B12 106.7(3) . . ?
B11 B7 B12 60.5(2) . . ?
C2 B7 B8 106.9(2) . . ?
B11 B7 B8 109.0(3) . . ?
B12 B7 B8 60.4(2) . . ?
C2 B7 B3 59.17(19) . . ?
B11 B7 B3 107.8(2) . . ?
B12 B7 B3 108.1(3) . . ?
B8 B7 B3 60.1(2) . . ?
C2 B7 H7 123.2 . . ?
B11 B7 H7 121.3 . . ?
B12 B7 H7 121.7 . . ?
B8 B7 H7 121.4 . . ?
B3 B7 H7 121.8 . . ?
B7 B8 B4 108.2(3) . . ?
B7 B8 B3 60.1(2) . . ?
B4 B8 B3 60.3(2) . . ?
B7 B8 B12 59.7(2) . . ?
B4 B8 B12 107.4(3) . . ?
B3 B8 B12 107.5(3) . . ?
B7 B8 B9 107.3(3) . . ?
B4 B8 B9 59.5(2) . . ?
B3 B8 B9 107.5(3) . . ?
B12 B8 B9 59.5(2) . . ?
B7 B8 H8 121.8 . . ?
B4 B8 H8 121.7 . . ?
B3 B8 H8 121.8 . . ?
B12 B8 H8 122.2 . . ?
B9 B8 H8 122.3 . . ?
B5 B9 B4 60.0(2) . . ?
B5 B9 B12 108.1(3) . . ?
B4 B9 B12 108.3(3) . . ?
B5 B9 B10 59.9(2) . . ?
B4 B9 B10 107.9(3) . . ?
B12 B9 B10 59.9(2) . . ?
B5 B9 B8 107.9(3) . . ?
B4 B9 B8 60.0(2) . . ?
B12 B9 B8 60.2(2) . . ?
B10 B9 B8 107.9(3) . . ?
B5 B9 H9 121.8 . . ?
B4 B9 H9 121.7 . . ?
B12 B9 H9 121.5 . . ?
B10 B9 H9 121.9 . . ?
B8 B9 H9 121.7 . . ?
B5 B10 B12 107.8(3) . . ?
B5 B10 B11 108.4(3) . . ?
B12 B10 B11 60.2(2) . . ?
B5 B10 B9 59.7(2) . . ?
B12 B10 B9 59.9(2) . . ?
B11 B10 B9 108.1(3) . . ?
B5 B10 B6 60.2(2) . . ?
B12 B10 B6 107.5(3) . . ?
B11 B10 B6 59.74(19) . . ?
B9 B10 B6 107.4(3) . . ?
B5 B10 H10 121.6 . . ?
B12 B10 H10 121.9 . . ?
B11 B10 H10 121.4 . . ?
B9 B10 H10 122.0 . . ?
B6 B10 H10 122.1 . . ?
C14 C11 C13 108.8(3) . . ?
C14 C11 C12 109.1(3) . . ?
C13 C11 C12 107.6(3) . . ?
C14 C11 C1 108.8(2) . . ?
C13 C11 C1 111.5(3) . . ?
C12 C11 C1 111.0(3) . . ?
C2 B11 B7 59.29(19) . . ?
C2 B11 B6 58.76(18) . . ?
B7 B11 B6 107.0(2) . . ?
C2 B11 B10 106.4(2) . . ?
B7 B11 B10 107.7(3) . . ?
B6 B11 B10 60.1(2) . . ?
C2 B11 B12 106.4(3) . . ?
B7 B11 B12 60.0(2) . . ?
B6 B11 B12 107.4(3) . . ?
B10 B11 B12 59.7(2) . . ?
C2 B11 H11 123.2 . . ?
B7 B11 H11 121.9 . . ?
B6 B11 H11 122.2 . . ?
B10 B11 H11 122.0 . . ?
B12 B11 H11 122.2 . . ?
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 . . ?
B7 B12 B9 108.1(3) . . ?
B7 B12 B10 107.6(3) . . ?
B9 B12 B10 60.2(2) . . ?
B7 B12 B11 59.5(2) . . ?
B9 B12 B11 108.3(3) . . ?
B10 B12 B11 60.1(2) . . ?
B7 B12 B8 59.9(2) . . ?
B9 B12 B8 60.3(2) . . ?
B10 B12 B8 108.2(3) . . ?
B11 B12 B8 107.7(3) . . ?
B7 B12 H12 122.1 . . ?
B9 B12 H12 121.4 . . ?
B10 B12 H12 121.7 . . ?
B11 B12 H12 121.9 . . ?
B8 B12 H12 121.7 . . ?
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 . . ?
C30 C42 H42A 109.5 . . ?
C30 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C30 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C30 C43 H43A 109.5 . . ?
C30 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C30 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C30 C44 H44A 109.5 . . ?
C30 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C30 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C30 C42' H42D 109.5 . . ?
C30 C42' H42E 109.5 . . ?
H42D C42' H42E 109.5 . . ?
C30 C42' H42F 109.5 . . ?
H42D C42' H42F 109.5 . . ?
H42E C42' H42F 109.5 . . ?
C30 C43' H43D 109.5 . . ?
C30 C43' H43E 109.5 . . ?
H43D C43' H43E 109.5 . . ?
C30 C43' H43F 109.5 . . ?
H43D C43' H43F 109.5 . . ?
H43E C43' H43F 109.5 . . ?
C30 C44' H44D 109.5 . . ?
C30 C44' H44E 109.5 . . ?
H44D C44' H44E 109.5 . . ?
C30 C44' H44F 109.5 . . ?
H44D C44' H44F 109.5 . . ?
H44E C44' H44F 109.5 . . ?

_refine_diff_density_max         0.502
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.062



####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 2288670'
loop_
_audit_author_name
_audit_author_address
'Bella Chan'
;The Chinese University of Hong Kong
China
;
_audit_update_record             
;
2023-08-14 deposited with the CCDC.	2024-05-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41.50 H53 B10 N2 Ta'
_chemical_formula_weight         868.91

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'

_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                   9.3519(4)
_cell_length_b                   17.5941(8)
_cell_length_c                   28.9963(13)
_cell_angle_alpha                90
_cell_angle_beta                 98.8430(10)
_cell_angle_gamma                90
_cell_volume                     4714.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    4545
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_F_000             1756
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    2.360
_shelx_estimated_absorpt_T_min   0.452
_shelx_estimated_absorpt_T_max   0.650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4779
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            131173
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.490
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             8484
_reflns_number_gt                7767
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 D8VENTURE DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_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)+(0.0283P)²+13.0074P] 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         8484
_refine_ls_number_parameters     523
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.0834
_refine_ls_wR_factor_gt          0.0813
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_restrained_S_all      1.200
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
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 . . .


_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
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 . ?

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 . . ?

_refine_diff_density_max         1.093
_refine_diff_density_min         -1.567
_refine_diff_density_rms         0.090



