#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/22/4302276.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_4302276
loop_
_publ_author_name
'Tonks, Ian A.'
'Henling, Larry M.'
'Day, Michael W.'
'Bercaw, John E.'
_publ_section_title
;
 Amine, Amido, and Imido Complexes of Tantalum Supported by a Pyridine-Linked
 Bis(phenolate) Pincer Ligand: Ta--N π-Bonding Influences Pincer Ligand
 Geometry
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5096
_journal_page_last               5105
_journal_paper_doi               10.1021/ic802234x
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C36 H52 Cl N2 O2 Ta, C4 H10 O'
_chemical_formula_sum            'C40 H62 Cl N2 O3 Ta'
_chemical_formula_weight         835.32
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.510(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   47.432(2)
_cell_length_b                   13.7447(7)
_cell_length_c                   12.4876(6)
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.32
_cell_measurement_theta_min      2.32
_cell_volume                     8004.6(7)
_computing_cell_refinement       'Bruker SAINT-Plus v7.34A'
_computing_data_collection       'Bruker APEX2 v2.1-0'
_computing_data_reduction        'Bruker SAINT-Plus v7.34A'
_computing_molecular_graphics    'Bruker XP v5.1'
_computing_publication_material  'Bruker XCIF 2008'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.901
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_device_type  'Bruker KAPPA APEX II'
_diffrn_measurement_method       'ω scans; 11 settings'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_av_sigmaI/netI    0.0579
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            63460
_diffrn_reflns_theta_full        27.85
_diffrn_reflns_theta_max         27.85
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    2.850
_exptl_absorpt_correction_T_max  0.8945
_exptl_absorpt_correction_T_min  0.5729
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Flake
_exptl_crystal_F_000             3440
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.305
_refine_diff_density_min         -1.993
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.678
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           'Full matrix'
_refine_ls_number_parameters     632
_refine_ls_number_reflns         8588
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.678
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0358
_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/s²(Fo²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0563
_refine_ls_wR_factor_ref         0.0577
_reflns_number_gt                6077
_reflns_number_total             8588
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic802234x_si_002_7.cif
_cod_data_source_block           complex6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'Mixed' changed to
'mixed' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_weighting_scheme' value 'Sigma' changed to
'sigma' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Direct methods' was changed to
'direct'.

'_atom_sites_solution_secondary' value 'Difference Fourier map' was
changed to 'difmap'.

'_atom_sites_solution_hydrogens' value 'Geometric positions' was
changed to 'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        8004.5(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4302276
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ta1 Ta 0.342065(4) 0.728768(12) 0.231885(14) 0.02273(5) Uani 1 1 d . . .
Cl2 Cl 0.36832(2) 0.80691(8) 0.10156(8) 0.0340(3) Uani 1 1 d . . .
O1 O 0.31567(5) 0.83317(19) 0.2051(2) 0.0251(7) Uani 1 1 d . . .
O2 O 0.37543(6) 0.65784(18) 0.2877(2) 0.0256(7) Uani 1 1 d . . .
N1 N 0.36739(7) 0.8445(2) 0.3567(3) 0.0204(8) Uani 1 1 d . . .
N2 N 0.31800(7) 0.6665(2) 0.3258(3) 0.0253(8) Uani 1 1 d . . .
C1 C 0.31540(8) 0.9327(3) 0.2052(3) 0.0221(10) Uani 1 1 d . . .
C2 C 0.29631(8) 0.9859(3) 0.1263(3) 0.0218(10) Uani 1 1 d . . .
C3 C 0.29850(9) 1.0873(3) 0.1316(3) 0.0229(10) Uani 1 1 d . . .
C4 C 0.31740(9) 1.1374(3) 0.2109(3) 0.0249(10) Uani 1 1 d . . .
C5 C 0.33516(9) 1.0823(3) 0.2894(3) 0.0250(11) Uani 1 1 d . . .
C6 C 0.33424(8) 0.9796(3) 0.2883(3) 0.0221(10) Uani 1 1 d . . .
C7 C 0.35305(8) 0.9275(3) 0.3773(3) 0.0222(10) Uani 1 1 d . . .
C8 C 0.35740(9) 0.9681(3) 0.4807(4) 0.0260(11) Uani 1 1 d . . .
C9 C 0.37734(10) 0.9306(3) 0.5632(4) 0.0291(11) Uani 1 1 d . . .
C10 C 0.39416(10) 0.8546(3) 0.5397(4) 0.0286(11) Uani 1 1 d . . .
C11 C 0.38936(9) 0.8134(3) 0.4352(3) 0.0253(10) Uani 1 1 d . . .
C12 C 0.41058(8) 0.7442(3) 0.4084(3) 0.0275(11) Uani 1 1 d . . .
C13 C 0.43913(9) 0.7569(3) 0.4566(4) 0.0323(12) Uani 1 1 d . . .
C14 C 0.46115(9) 0.6986(3) 0.4322(4) 0.0363(12) Uani 1 1 d . A .
C15 C 0.45307(11) 0.6227(4) 0.3579(4) 0.0396(13) Uani 1 1 d . . .
C16 C 0.42502(10) 0.6054(3) 0.3063(4) 0.0346(12) Uani 1 1 d . . .
C17 C 0.40344(9) 0.6681(3) 0.3334(3) 0.0290(11) Uani 1 1 d . . .
C18 C 0.27290(9) 0.9364(3) 0.0419(3) 0.0253(10) Uani 1 1 d . . .
C19 C 0.25326(11) 0.8798(4) 0.1039(4) 0.0374(13) Uani 1 1 d . . .
C20 C 0.25450(11) 1.0098(4) -0.0309(4) 0.0344(12) Uani 1 1 d . . .
C21 C 0.28593(11) 0.8671(4) -0.0311(4) 0.0349(12) Uani 1 1 d . . .
C22 C 0.31864(9) 1.2489(3) 0.2091(3) 0.0258(11) Uani 1 1 d . . .
C23 C 0.33530(12) 1.2792(4) 0.1205(4) 0.0378(12) Uani 1 1 d . . .
C24 C 0.33391(12) 1.2892(4) 0.3184(4) 0.0375(13) Uani 1 1 d . . .
C25 C 0.28847(11) 1.2902(4) 0.1850(5) 0.0372(13) Uani 1 1 d . . .
C26 C 0.49233(9) 0.7184(4) 0.4839(4) 0.0465(13) Uani 1 1 d . . .
C27A C 0.49534(14) 0.7089(6) 0.6108(6) 0.049(3) Uani 0.672(9) 1 d P A 1
H27A H 0.5155 0.7157 0.6450 0.073 Uiso 0.672(9) 1 calc PR A 1
H27B H 0.4883 0.6450 0.6288 0.073 Uiso 0.672(9) 1 calc PR A 1
H27C H 0.4841 0.7601 0.6379 0.073 Uiso 0.672(9) 1 calc PR A 1
C28A C 0.51382(16) 0.6522(7) 0.4477(9) 0.070(4) Uani 0.672(9) 1 d P A 1
H28A H 0.5332 0.6711 0.4836 0.106 Uiso 0.672(9) 1 calc PR A 1
H28B H 0.5123 0.6572 0.3686 0.106 Uiso 0.672(9) 1 calc PR A 1
H28C H 0.5101 0.5850 0.4671 0.106 Uiso 0.672(9) 1 calc PR A 1
C29A C 0.50028(16) 0.8258(7) 0.4628(8) 0.068(3) Uani 0.672(9) 1 d P A 1
H29A H 0.4874 0.8697 0.4926 0.101 Uiso 0.672(9) 1 calc PR A 1
H29B H 0.4983 0.8367 0.3842 0.101 Uiso 0.672(9) 1 calc PR A 1
H29C H 0.5201 0.8384 0.4983 0.101 Uiso 0.672(9) 1 calc PR A 1
C27B C 0.4966(3) 0.8020(14) 0.5608(16) 0.072(7) Uani 0.328(9) 1 d P A 2
H27D H 0.4858 0.7908 0.6194 0.109 Uiso 0.328(9) 1 calc PR A 2
H27E H 0.4897 0.8618 0.5217 0.109 Uiso 0.328(9) 1 calc PR A 2
H27F H 0.5170 0.8085 0.5918 0.109 Uiso 0.328(9) 1 calc PR A 2
C28B C 0.5078(3) 0.7410(13) 0.3845(14) 0.059(6) Uani 0.328(9) 1 d P A 2
H28D H 0.4998 0.8006 0.3479 0.088 Uiso 0.328(9) 1 calc PR A 2
H28E H 0.5049 0.6867 0.3329 0.088 Uiso 0.328(9) 1 calc PR A 2
H28F H 0.5284 0.7498 0.4112 0.088 Uiso 0.328(9) 1 calc PR A 2
C29B C 0.5053(3) 0.6221(13) 0.5355(16) 0.065(7) Uani 0.328(9) 1 d P A 2
H29D H 0.5256 0.6320 0.5664 0.097 Uiso 0.328(9) 1 calc PR A 2
H29E H 0.5035 0.5714 0.4794 0.097 Uiso 0.328(9) 1 calc PR A 2
H29F H 0.4951 0.6020 0.5932 0.097 Uiso 0.328(9) 1 calc PR A 2
C30 C 0.41743(10) 0.5220(3) 0.2233(4) 0.0421(13) Uani 1 1 d . . .
C31 C 0.39494(13) 0.4541(4) 0.2562(5) 0.0490(15) Uani 1 1 d . . .
C32 C 0.40613(14) 0.5651(5) 0.1093(5) 0.0525(16) Uani 1 1 d . . .
C33 C 0.44405(14) 0.4600(5) 0.2144(6) 0.0583(17) Uani 1 1 d . . .
C34 C 0.32465(12) 0.6252(4) 0.1034(4) 0.0341(13) Uani 1 1 d . . .
C35 C 0.28894(10) 0.6953(4) 0.3364(4) 0.0342(12) Uani 1 1 d . . .
C36 C 0.32470(13) 0.5684(4) 0.3725(5) 0.0403(14) Uani 1 1 d . . .
H3 H 0.2862(8) 1.121(2) 0.074(3) 0.023(11) Uiso 1 1 d . . .
H5 H 0.3480(7) 1.115(2) 0.344(3) 0.010(10) Uiso 1 1 d . . .
H8 H 0.3471(8) 1.020(2) 0.490(3) 0.019(12) Uiso 1 1 d . . .
H9 H 0.3822(9) 0.956(3) 0.641(4) 0.056(15) Uiso 1 1 d . . .
H10 H 0.4091(7) 0.830(2) 0.587(3) 0.014(10) Uiso 1 1 d . . .
H13 H 0.4450(8) 0.805(3) 0.496(3) 0.024(13) Uiso 1 1 d . . .
H15 H 0.4686(10) 0.582(3) 0.342(4) 0.053(15) Uiso 1 1 d . . .
H19A H 0.2453(9) 0.927(3) 0.156(4) 0.047(14) Uiso 1 1 d . . .
H19B H 0.2635(10) 0.822(3) 0.151(4) 0.064(16) Uiso 1 1 d . . .
H19C H 0.2365(10) 0.854(3) 0.055(3) 0.048(14) Uiso 1 1 d . . .
H20A H 0.2405(8) 0.972(2) -0.087(3) 0.022(11) Uiso 1 1 d . . .
H20B H 0.2664(8) 1.042(3) -0.066(3) 0.022(13) Uiso 1 1 d . . .
H20C H 0.2431(9) 1.054(3) 0.012(4) 0.050(15) Uiso 1 1 d . . .
H21A H 0.2684(9) 0.839(3) -0.088(3) 0.041(13) Uiso 1 1 d . . .
H21B H 0.3000(9) 0.813(3) 0.002(3) 0.050(15) Uiso 1 1 d . . .
H21C H 0.2973(9) 0.900(3) -0.071(3) 0.041(15) Uiso 1 1 d . . .
H23A H 0.3220(9) 1.259(3) 0.052(3) 0.044(13) Uiso 1 1 d . . .
H23B H 0.3565(9) 1.259(3) 0.143(3) 0.045(13) Uiso 1 1 d . . .
H23C H 0.3370(8) 1.352(3) 0.114(3) 0.033(12) Uiso 1 1 d . . .
H24A H 0.3338(8) 1.356(3) 0.315(3) 0.029(13) Uiso 1 1 d . . .
H24B H 0.3540(8) 1.268(3) 0.336(3) 0.031(12) Uiso 1 1 d . . .
H24C H 0.3194(9) 1.270(3) 0.376(3) 0.046(12) Uiso 1 1 d . . .
H25A H 0.2895(9) 1.355(3) 0.186(4) 0.049(16) Uiso 1 1 d . . .
H25B H 0.2781(8) 1.267(3) 0.241(3) 0.042(13) Uiso 1 1 d . . .
H25C H 0.2769(9) 1.271(3) 0.113(4) 0.048(13) Uiso 1 1 d . . .
H31A H 0.4030(10) 0.428(3) 0.331(4) 0.064(17) Uiso 1 1 d . . .
H31B H 0.3895(11) 0.394(4) 0.199(4) 0.088(19) Uiso 1 1 d . . .
H31C H 0.3761(11) 0.482(3) 0.256(4) 0.068(18) Uiso 1 1 d . . .
H32A H 0.3850(10) 0.613(3) 0.108(4) 0.069(16) Uiso 1 1 d . . .
H32B H 0.3989(11) 0.511(4) 0.052(4) 0.083(19) Uiso 1 1 d . . .
H32C H 0.4215(10) 0.598(3) 0.084(4) 0.066(18) Uiso 1 1 d . . .
H33A H 0.4571(12) 0.504(4) 0.179(5) 0.09(2) Uiso 1 1 d . . .
H33B H 0.4366(11) 0.413(4) 0.157(4) 0.08(2) Uiso 1 1 d . . .
H33C H 0.4510(11) 0.428(3) 0.288(4) 0.067(18) Uiso 1 1 d . . .
H34A H 0.3354(10) 0.622(3) 0.054(4) 0.060(19) Uiso 1 1 d . . .
H34B H 0.3049(11) 0.642(3) 0.059(4) 0.073(18) Uiso 1 1 d . . .
H34C H 0.3207(14) 0.564(4) 0.131(5) 0.13(3) Uiso 1 1 d . . .
H35A H 0.2742(10) 0.650(3) 0.283(4) 0.064(16) Uiso 1 1 d . . .
H35B H 0.2850(8) 0.763(3) 0.315(3) 0.045(14) Uiso 1 1 d . . .
H35C H 0.2842(9) 0.678(3) 0.410(4) 0.050(14) Uiso 1 1 d . . .
H36A H 0.3215(8) 0.564(2) 0.445(3) 0.025(12) Uiso 1 1 d . . .
H36B H 0.3482(8) 0.552(2) 0.387(3) 0.029(12) Uiso 1 1 d . . .
H36C H 0.3108(10) 0.530(3) 0.337(4) 0.061(18) Uiso 1 1 d . . .
O40 O 0.43279(8) 0.9291(3) 0.7784(3) 0.0618(11) Uani 1 1 d . . .
C41 C 0.4515(2) 1.0506(7) 0.6860(7) 0.252(8) Uani 1 1 d . . .
H41A H 0.4677 1.0058 0.6890 0.378 Uiso 1 1 calc R . .
H41B H 0.4585 1.1178 0.6901 0.378 Uiso 1 1 calc R . .
H41C H 0.4379 1.0411 0.6176 0.378 Uiso 1 1 calc R . .
C42 C 0.43701(17) 1.0313(5) 0.7781(7) 0.125(3) Uani 1 1 d . . .
H42A H 0.4490 1.0528 0.8473 0.150 Uiso 1 1 calc R . .
H42B H 0.4184 1.0658 0.7685 0.150 Uiso 1 1 calc R . .
C43 C 0.42075(13) 0.9036(5) 0.8700(5) 0.077(2) Uani 1 1 d . . .
H43A H 0.4029 0.9408 0.8697 0.093 Uiso 1 1 calc R . .
H43B H 0.4344 0.9194 0.9377 0.093 Uiso 1 1 calc R . .
C44 C 0.41450(12) 0.7982(5) 0.8659(5) 0.090(2) Uani 1 1 d . . .
H44A H 0.4012 0.7829 0.7982 0.136 Uiso 1 1 calc R . .
H44B H 0.4058 0.7800 0.9284 0.136 Uiso 1 1 calc R . .
H44C H 0.4324 0.7617 0.8684 0.136 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
O2 Ta1 O1 160.50(11) . . yes
O2 Ta1 N2 95.39(12) . . yes
O1 Ta1 N2 89.89(12) . . yes
O2 Ta1 C34 96.53(17) . . yes
O1 Ta1 C34 102.38(17) . . yes
N2 Ta1 C34 88.38(18) . . yes
O2 Ta1 N1 79.32(11) . . yes
O1 Ta1 N1 81.28(11) . . yes
N2 Ta1 N1 100.21(12) . . yes
C34 Ta1 N1 170.73(18) . . yes
O2 Ta1 Cl2 88.75(8) . . yes
O1 Ta1 Cl2 87.17(8) . . yes
N2 Ta1 Cl2 174.89(10) . . yes
C34 Ta1 Cl2 88.17(16) . . yes
N1 Ta1 Cl2 83.48(8) . . yes
C1 O1 Ta1 139.8(2) . . ?
C17 O2 Ta1 142.8(3) . . ?
C11 N1 C7 117.7(3) . . ?
C11 N1 Ta1 119.2(3) . . ?
C7 N1 Ta1 117.8(2) . . ?
C35 N2 C36 110.4(4) . . ?
C35 N2 Ta1 126.3(3) . . ?
C36 N2 Ta1 121.5(3) . . ?
O1 C1 C6 117.3(3) . . ?
O1 C1 C2 121.4(3) . . ?
C6 C1 C2 121.3(4) . . ?
C3 C2 C1 116.7(4) . . ?
C3 C2 C18 120.6(3) . . ?
C1 C2 C18 122.5(4) . . ?
C4 C3 C2 124.1(4) . . ?
C4 C3 H3 121(2) . . ?
C2 C3 H3 114(2) . . ?
C3 C4 C5 117.4(4) . . ?
C3 C4 C22 120.4(4) . . ?
C5 C4 C22 122.2(4) . . ?
C4 C5 C6 121.5(4) . . ?
C4 C5 H5 119(2) . . ?
C6 C5 H5 120(2) . . ?
C1 C6 C5 118.9(4) . . ?
C1 C6 C7 123.5(4) . . ?
C5 C6 C7 117.6(4) . . ?
N1 C7 C8 120.8(4) . . ?
N1 C7 C6 120.8(4) . . ?
C8 C7 C6 118.3(4) . . ?
C9 C8 C7 121.1(4) . . ?
C9 C8 H8 122(2) . . ?
C7 C8 H8 117(2) . . ?
C8 C9 C10 118.2(4) . . ?
C8 C9 H9 127(2) . . ?
C10 C9 H9 115(2) . . ?
C9 C10 C11 120.2(4) . . ?
C9 C10 H10 124(2) . . ?
C11 C10 H10 116(2) . . ?
N1 C11 C10 121.1(4) . . ?
N1 C11 C12 120.4(4) . . ?
C10 C11 C12 118.2(4) . . ?
C13 C12 C17 118.7(4) . . ?
C13 C12 C11 118.3(4) . . ?
C17 C12 C11 122.9(4) . . ?
C12 C13 C14 122.9(4) . . ?
C12 C13 H13 123(3) . . ?
C14 C13 H13 114(3) . . ?
C13 C14 C15 116.5(4) . . ?
C13 C14 C26 120.8(4) . . ?
C15 C14 C26 122.7(4) . . ?
C16 C15 C14 123.9(4) . . ?
C16 C15 H15 120(3) . . ?
C14 C15 H15 116(3) . . ?
C15 C16 C17 117.0(4) . . ?
C15 C16 C30 121.7(4) . . ?
C17 C16 C30 121.3(4) . . ?
O2 C17 C12 117.2(4) . . ?
O2 C17 C16 121.9(4) . . ?
C12 C17 C16 120.8(4) . . ?
C20 C18 C21 107.9(4) . . ?
C20 C18 C19 107.7(4) . . ?
C21 C18 C19 109.6(4) . . ?
C20 C18 C2 112.3(3) . . ?
C21 C18 C2 111.4(4) . . ?
C19 C18 C2 107.9(4) . . ?
C18 C19 H19A 109(2) . . ?
C18 C19 H19B 114(3) . . ?
H19A C19 H19B 108(3) . . ?
C18 C19 H19C 111(3) . . ?
H19A C19 H19C 106(3) . . ?
H19B C19 H19C 109(3) . . ?
C18 C20 H20A 108(2) . . ?
C18 C20 H20B 106(2) . . ?
H20A C20 H20B 108(3) . . ?
C18 C20 H20C 112(2) . . ?
H20A C20 H20C 109(3) . . ?
H20B C20 H20C 114(4) . . ?
C18 C21 H21A 106(2) . . ?
C18 C21 H21B 121(2) . . ?
H21A C21 H21B 112(3) . . ?
C18 C21 H21C 111(3) . . ?
H21A C21 H21C 106(4) . . ?
H21B C21 H21C 100(4) . . ?
C25 C22 C24 108.6(4) . . ?
C25 C22 C23 110.4(4) . . ?
C24 C22 C23 108.9(4) . . ?
C25 C22 C4 109.8(4) . . ?
C24 C22 C4 111.2(3) . . ?
C23 C22 C4 108.0(3) . . ?
C22 C23 H23A 103(2) . . ?
C22 C23 H23B 110(2) . . ?
H23A C23 H23B 126(3) . . ?
C22 C23 H23C 112(2) . . ?
H23A C23 H23C 105(3) . . ?
H23B C23 H23C 102(3) . . ?
C22 C24 H24A 109(2) . . ?
C22 C24 H24B 112(2) . . ?
H24A C24 H24B 108(3) . . ?
C22 C24 H24C 104(2) . . ?
H24A C24 H24C 106(3) . . ?
H24B C24 H24C 118(3) . . ?
C22 C25 H25A 109(3) . . ?
C22 C25 H25B 108(2) . . ?
H25A C25 H25B 111(4) . . ?
C22 C25 H25C 115(2) . . ?
H25A C25 H25C 107(4) . . ?
H25B C25 H25C 107(3) . . ?
C27B C26 C28A 130.2(8) . . ?
C27B C26 C14 114.6(7) . . ?
C28A C26 C14 115.1(5) . . ?
C27B C26 C29B 113.3(10) . . ?
C28A C26 C29B 50.6(7) . . ?
C14 C26 C29B 107.8(7) . . ?
C27B C26 C29A 50.8(8) . . ?
C28A C26 C29A 109.0(6) . . ?
C14 C26 C29A 110.0(4) . . ?
C29B C26 C29A 142.1(7) . . ?
C27B C26 C27A 55.7(8) . . ?
C28A C26 C27A 108.3(6) . . ?
C14 C26 C27A 108.4(4) . . ?
C29B C26 C27A 63.5(8) . . ?
C29A C26 C27A 105.6(6) . . ?
C27B C26 C28B 109.0(10) . . ?
C28A C26 C28B 56.2(7) . . ?
C14 C26 C28B 104.8(6) . . ?
C29B C26 C28B 106.7(10) . . ?
C29A C26 C28B 61.3(7) . . ?
C27A C26 C28B 146.8(7) . . ?
C26 C27A H27A 109.5 . . ?
C26 C27A H27B 109.5 . . ?
C26 C27A H27C 109.5 . . ?
C26 C28A H28A 109.5 . . ?
C26 C28A H28B 109.5 . . ?
C26 C28A H28C 109.5 . . ?
C26 C29A H29A 109.5 . . ?
C26 C29A H29B 109.5 . . ?
C26 C29A H29C 109.5 . . ?
C26 C27B H27D 109.5 . . ?
C26 C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C26 C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C26 C28B H28D 109.5 . . ?
C26 C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C26 C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C26 C29B H29D 109.5 . . ?
C26 C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C26 C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C31 C30 C16 111.2(4) . . ?
C31 C30 C32 109.9(5) . . ?
C16 C30 C32 109.5(4) . . ?
C31 C30 C33 107.6(5) . . ?
C16 C30 C33 111.4(4) . . ?
C32 C30 C33 107.2(5) . . ?
C30 C31 H31A 108(3) . . ?
C30 C31 H31B 112(3) . . ?
H31A C31 H31B 110(4) . . ?
C30 C31 H31C 117(3) . . ?
H31A C31 H31C 110(4) . . ?
H31B C31 H31C 101(4) . . ?
C30 C32 H32A 112(2) . . ?
C30 C32 H32B 112(3) . . ?
H32A C32 H32B 102(4) . . ?
C30 C32 H32C 109(3) . . ?
H32A C32 H32C 115(4) . . ?
H32B C32 H32C 106(4) . . ?
C30 C33 H33A 106(3) . . ?
C30 C33 H33B 103(3) . . ?
H33A C33 H33B 104(5) . . ?
C30 C33 H33C 108(3) . . ?
H33A C33 H33C 122(4) . . ?
H33B C33 H33C 113(4) . . ?
Ta1 C34 H34A 111(3) . . ?
Ta1 C34 H34B 116(3) . . ?
H34A C34 H34B 103(4) . . ?
Ta1 C34 H34C 113(4) . . ?
H34A C34 H34C 114(5) . . ?
H34B C34 H34C 100(4) . . ?
N2 C35 H35A 108(2) . . ?
N2 C35 H35B 112(2) . . ?
H35A C35 H35B 108(3) . . ?
N2 C35 H35C 113(2) . . ?
H35A C35 H35C 102(3) . . ?
H35B C35 H35C 114(3) . . ?
N2 C36 H36A 112(2) . . ?
N2 C36 H36B 112.6(18) . . ?
H36A C36 H36B 99(3) . . ?
N2 C36 H36C 105(3) . . ?
H36A C36 H36C 102(4) . . ?
H36B C36 H36C 126(4) . . ?
C43 O40 C42 109.0(5) . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O40 C42 C41 105.5(7) . . ?
O40 C42 H42A 110.6 . . ?
C41 C42 H42A 110.6 . . ?
O40 C42 H42B 110.6 . . ?
C41 C42 H42B 110.6 . . ?
H42A C42 H42B 108.8 . . ?
O40 C43 C44 108.9(5) . . ?
O40 C43 H43A 109.9 . . ?
C44 C43 H43A 109.9 . . ?
O40 C43 H43B 109.9 . . ?
C44 C43 H43B 109.9 . . ?
H43A C43 H43B 108.3 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
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 O2 1.881(3) . yes
Ta1 O1 1.894(3) . yes
Ta1 N2 1.974(3) . yes
Ta1 C34 2.191(5) . yes
Ta1 N1 2.392(3) . yes
Ta1 Cl2 2.4681(11) . yes
O1 C1 1.368(4) . ?
O2 C17 1.354(5) . ?
N1 C11 1.363(5) . ?
N1 C7 1.377(5) . ?
N2 C35 1.463(5) . ?
N2 C36 1.480(6) . ?
C1 C6 1.397(5) . ?
C1 C2 1.414(5) . ?
C2 C3 1.398(5) . ?
C2 C18 1.543(5) . ?
C3 C4 1.391(5) . ?
C3 H3 0.95(4) . ?
C4 C5 1.394(5) . ?
C4 C22 1.534(5) . ?
C5 C6 1.412(5) . ?
C5 H5 0.94(3) . ?
C6 C7 1.478(5) . ?
C7 C8 1.387(5) . ?
C8 C9 1.366(6) . ?
C8 H8 0.89(3) . ?
C9 C10 1.379(6) . ?
C9 H9 1.02(4) . ?
C10 C11 1.402(6) . ?
C10 H10 0.90(3) . ?
C11 C12 1.467(5) . ?
C12 C13 1.389(5) . ?
C12 C17 1.403(5) . ?
C13 C14 1.394(6) . ?
C13 H13 0.84(3) . ?
C14 C15 1.402(6) . ?
C14 C26 1.526(6) . ?
C15 C16 1.389(6) . ?
C15 H15 0.97(4) . ?
C16 C17 1.425(6) . ?
C16 C30 1.543(6) . ?
C18 C20 1.522(6) . ?
C18 C21 1.526(6) . ?
C18 C19 1.529(6) . ?
C19 H19A 1.03(4) . ?
C19 H19B 1.05(4) . ?
C19 H19C 0.98(4) . ?
C20 H20A 1.01(4) . ?
C20 H20B 0.90(4) . ?
C20 H20C 1.03(4) . ?
C21 H21A 1.06(4) . ?
C21 H21B 1.04(4) . ?
C21 H21C 0.92(4) . ?
C22 C25 1.518(6) . ?
C22 C24 1.527(6) . ?
C22 C23 1.529(6) . ?
C23 H23A 1.01(4) . ?
C23 H23B 1.03(4) . ?
C23 H23C 1.01(4) . ?
C24 H24A 0.92(4) . ?
C24 H24B 0.98(4) . ?
C24 H24C 1.11(4) . ?
C25 H25A 0.89(4) . ?
C25 H25B 0.98(4) . ?
C25 H25C 1.00(4) . ?
C26 C27B 1.487(19) . ?
C26 C28A 1.496(9) . ?
C26 C29B 1.549(17) . ?
C26 C29A 1.558(9) . ?
C26 C27A 1.570(9) . ?
C26 C28B 1.586(16) . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30 C31 1.530(7) . ?
C30 C32 1.545(7) . ?
C30 C33 1.544(7) . ?
C31 H31A 1.01(5) . ?
C31 H31B 1.09(5) . ?
C31 H31C 0.97(5) . ?
C32 H32A 1.19(5) . ?
C32 H32B 1.05(5) . ?
C32 H32C 0.96(5) . ?
C33 H33A 1.02(5) . ?
C33 H33B 0.98(5) . ?
C33 H33C 1.02(5) . ?
C34 H34A 0.87(5) . ?
C34 H34B 1.03(5) . ?
C34 H34C 0.95(6) . ?
C35 H35A 1.07(5) . ?
C35 H35B 0.98(4) . ?
C35 H35C 1.02(4) . ?
C36 H36A 0.95(4) . ?
C36 H36B 1.12(4) . ?
C36 H36C 0.90(4) . ?
O40 C43 1.413(7) . ?
O40 C42 1.418(6) . ?
C41 C42 1.467(11) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.478(7) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
