#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:35:19 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179852 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/48/7014863.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_7014863
loop_
_publ_author_name
'Zhang, Furen'
'Song, Haibin'
'Zi, Guofu'
_publ_section_title
;
 Synthesis and catalytic activity of group 5 metal amides with chiral
 biaryldiamine-based ligands.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1547
_journal_page_last               1566
_journal_paper_doi               10.1039/c0dt01229g
_journal_volume                  40
_journal_year                    2011
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C46 H52 N5 O2 Ta'
_chemical_formula_sum            'C46 H52 N5 O2 Ta'
_chemical_formula_weight         887.88
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 108.63(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.687(2)
_cell_length_b                   13.451(3)
_cell_length_c                   13.686(3)
_cell_measurement_reflns_used    8175
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.5
_cell_volume                     2038.7(8)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku Saturn CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18042
_diffrn_reflns_theta_full        27.92
_diffrn_reflns_theta_max         27.92
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.739
_exptl_absorpt_correction_T_max  0.7003
_exptl_absorpt_correction_T_min  0.5840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         3.342
_refine_diff_density_min         -1.805
_refine_diff_density_rms         0.154
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.001(7)
_refine_ls_extinction_coef       0.0447(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         9255
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.110
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0562P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0849
_reflns_number_gt                9010
_reflns_number_total             9255
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01229G.TXT
_cod_data_source_block           compound5
_cod_original_cell_volume        2038.8(7)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7014863
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ta1 Ta 0.356771(10) 0.25329(2) 0.096430(9) 0.01923(7) Uani 1 1 d . . .
N1 N 0.4909(3) 0.3113(2) 0.2469(3) 0.0200(6) Uani 1 1 d . . .
N2 N 0.5412(3) 0.0448(2) 0.3159(3) 0.0213(7) Uani 1 1 d . . .
N3 N 0.3473(3) 0.2059(3) -0.0416(3) 0.0249(7) Uani 1 1 d . . .
N4 N 0.2082(3) 0.2117(3) 0.1258(3) 0.0281(8) Uani 1 1 d . . .
N5 N 0.2822(3) 0.3875(3) 0.0499(3) 0.0240(7) Uani 1 1 d . . .
O1 O 0.5266(2) 0.3186(2) 0.1004(2) 0.0227(6) Uani 1 1 d . . .
O2 O 0.4493(3) 0.1265(2) 0.1612(2) 0.0221(6) Uani 1 1 d . . .
C1 C 0.5992(3) 0.2395(3) 0.4177(3) 0.0195(8) Uani 1 1 d . . .
C2 C 0.5139(4) 0.3014(3) 0.3546(3) 0.0208(7) Uani 1 1 d . . .
C3 C 0.4360(4) 0.3575(3) 0.3958(3) 0.0246(8) Uani 1 1 d . . .
H3A H 0.3765 0.3991 0.3509 0.030 Uiso 1 1 calc R . .
C4 C 0.4442(4) 0.3532(3) 0.4967(3) 0.0259(8) Uani 1 1 d . . .
H4A H 0.3932 0.3932 0.5223 0.031 Uiso 1 1 calc R . .
C5 C 0.5288(4) 0.2888(3) 0.5632(3) 0.0232(8) Uani 1 1 d . . .
C6 C 0.6040(3) 0.2297(3) 0.5240(3) 0.0219(8) Uani 1 1 d . . .
C7 C 0.6854(4) 0.1623(3) 0.5918(3) 0.0267(8) Uani 1 1 d . . .
H7 H 0.7356 0.1212 0.5663 0.032 Uiso 1 1 calc R . .
C8 C 0.6920(4) 0.1559(4) 0.6938(4) 0.0314(9) Uani 1 1 d . . .
H8 H 0.7448 0.1090 0.7377 0.038 Uiso 1 1 calc R . .
C9 C 0.6205(4) 0.2189(4) 0.7336(4) 0.0301(9) Uani 1 1 d . . .
H9 H 0.6294 0.2172 0.8050 0.036 Uiso 1 1 calc R . .
C10 C 0.5391(4) 0.2820(3) 0.6701(4) 0.0278(10) Uani 1 1 d . . .
H10 H 0.4889 0.3217 0.6969 0.033 Uiso 1 1 calc R . .
C11 C 0.6867(4) 0.1783(3) 0.3820(3) 0.0207(7) Uani 1 1 d . . .
C12 C 0.6543(3) 0.0890(3) 0.3317(3) 0.0194(7) Uani 1 1 d . . .
C13 C 0.7414(5) 0.0291(4) 0.3068(4) 0.0260(10) Uani 1 1 d . . .
H13 H 0.7172 -0.0319 0.2711 0.031 Uiso 1 1 calc R . .
C14 C 0.8599(4) 0.0585(3) 0.3337(4) 0.0285(9) Uani 1 1 d . . .
H14 H 0.9165 0.0186 0.3147 0.034 Uiso 1 1 calc R . .
C15 C 0.8986(4) 0.1476(3) 0.3892(3) 0.0260(9) Uani 1 1 d . . .
C16 C 0.8115(4) 0.2088(3) 0.4132(3) 0.0238(8) Uani 1 1 d . . .
C17 C 0.8531(4) 0.2957(3) 0.4715(4) 0.0273(8) Uani 1 1 d . . .
H17 H 0.7972 0.3369 0.4899 0.033 Uiso 1 1 calc R . .
C18 C 0.9736(4) 0.3218(4) 0.5022(4) 0.0350(10) Uani 1 1 d . . .
H18 H 0.9997 0.3810 0.5409 0.042 Uiso 1 1 calc R . .
C19 C 1.0578(4) 0.2617(6) 0.4767(4) 0.0375(11) Uani 1 1 d . . .
H19 H 1.1406 0.2801 0.4982 0.045 Uiso 1 1 calc R . .
C20 C 1.0214(4) 0.1774(4) 0.4216(4) 0.0338(10) Uani 1 1 d . . .
H20 H 1.0792 0.1375 0.4043 0.041 Uiso 1 1 calc R . .
C21 C 0.5672(4) 0.3356(3) 0.1998(3) 0.0213(7) Uani 1 1 d . . .
C22 C 0.6862(3) 0.3845(3) 0.2397(3) 0.0222(8) Uani 1 1 d . . .
C23 C 0.7844(4) 0.3441(3) 0.2142(3) 0.0241(8) Uani 1 1 d . . .
C24 C 0.8940(4) 0.3942(4) 0.2470(4) 0.0319(10) Uani 1 1 d . . .
H24 H 0.9612 0.3670 0.2314 0.038 Uiso 1 1 calc R . .
C25 C 0.9083(4) 0.4822(4) 0.3017(4) 0.0353(10) Uani 1 1 d . . .
C26 C 0.8102(5) 0.5221(4) 0.3237(4) 0.0321(10) Uani 1 1 d . . .
H26 H 0.8194 0.5828 0.3609 0.039 Uiso 1 1 calc R . .
C27 C 0.6984(5) 0.4752(4) 0.2926(4) 0.0264(10) Uani 1 1 d . . .
C28 C 0.7743(3) 0.2497(5) 0.1554(3) 0.0270(7) Uani 1 1 d . . .
H28A H 0.7384 0.2632 0.0815 0.040 Uiso 1 1 calc R . .
H28B H 0.7229 0.2029 0.1772 0.040 Uiso 1 1 calc R . .
H28C H 0.8547 0.2207 0.1686 0.040 Uiso 1 1 calc R . .
C29 C 1.0310(5) 0.5328(5) 0.3395(5) 0.0536(16) Uani 1 1 d . . .
H29A H 1.0212 0.6008 0.3615 0.080 Uiso 1 1 calc R . .
H29B H 1.0664 0.5348 0.2836 0.080 Uiso 1 1 calc R . .
H29C H 1.0843 0.4955 0.3979 0.080 Uiso 1 1 calc R . .
C30 C 0.5935(4) 0.5266(3) 0.3126(4) 0.0297(9) Uani 1 1 d . . .
H30A H 0.5202 0.5161 0.2538 0.045 Uiso 1 1 calc R . .
H30B H 0.6102 0.5980 0.3218 0.045 Uiso 1 1 calc R . .
H30C H 0.5819 0.4992 0.3751 0.045 Uiso 1 1 calc R . .
C31 C 0.4489(4) 0.0648(3) 0.2365(3) 0.0218(8) Uani 1 1 d . . .
C32 C 0.3355(4) 0.0084(3) 0.2284(3) 0.0228(8) Uani 1 1 d . . .
C33 C 0.2910(4) 0.0064(3) 0.3124(3) 0.0251(8) Uani 1 1 d . . .
C34 C 0.1898(4) -0.0514(3) 0.3053(4) 0.0282(9) Uani 1 1 d . . .
H34 H 0.1585 -0.0517 0.3613 0.034 Uiso 1 1 calc R . .
C35 C 0.1336(4) -0.1082(3) 0.2197(4) 0.0333(10) Uani 1 1 d . . .
C36 C 0.1793(5) -0.1045(4) 0.1377(4) 0.0353(10) Uani 1 1 d . . .
H36 H 0.1410 -0.1427 0.0778 0.042 Uiso 1 1 calc R . .
C37 C 0.2785(4) -0.0472(3) 0.1398(4) 0.0309(9) Uani 1 1 d . . .
C38 C 0.3483(4) 0.0643(4) 0.4100(3) 0.0289(9) Uani 1 1 d . . .
H38A H 0.2923 0.0677 0.4501 0.043 Uiso 1 1 calc R . .
H38B H 0.3669 0.1318 0.3925 0.043 Uiso 1 1 calc R . .
H38C H 0.4229 0.0312 0.4508 0.043 Uiso 1 1 calc R . .
C39 C 0.0316(5) -0.1741(5) 0.2182(5) 0.0458(13) Uani 1 1 d . . .
H39A H 0.0608 -0.2282 0.2680 0.069 Uiso 1 1 calc R . .
H39B H -0.0039 -0.2021 0.1489 0.069 Uiso 1 1 calc R . .
H39C H -0.0298 -0.1357 0.2366 0.069 Uiso 1 1 calc R . .
C40 C 0.3237(6) -0.0481(5) 0.0492(5) 0.0474(14) Uani 1 1 d . . .
H40A H 0.2936 -0.1075 0.0075 0.071 Uiso 1 1 calc R . .
H40B H 0.4122 -0.0488 0.0735 0.071 Uiso 1 1 calc R . .
H40C H 0.2950 0.0115 0.0073 0.071 Uiso 1 1 calc R . .
C41 C 0.2752(5) 0.2479(7) -0.1398(3) 0.0456(12) Uani 1 1 d . . .
H41A H 0.3282 0.2816 -0.1720 0.068 Uiso 1 1 calc R . .
H41B H 0.2175 0.2957 -0.1284 0.068 Uiso 1 1 calc R . .
H41C H 0.2312 0.1945 -0.1851 0.068 Uiso 1 1 calc R . .
C42 C 0.4407(5) 0.1433(4) -0.0582(4) 0.0347(10) Uani 1 1 d . . .
H42A H 0.4034 0.0859 -0.1005 0.052 Uiso 1 1 calc R . .
H42B H 0.4950 0.1203 0.0084 0.052 Uiso 1 1 calc R . .
H42C H 0.4868 0.1816 -0.0938 0.052 Uiso 1 1 calc R . .
C43 C 0.1050(5) 0.1652(5) 0.0503(5) 0.0445(13) Uani 1 1 d . . .
H43A H 0.0884 0.1009 0.0768 0.067 Uiso 1 1 calc R . .
H43B H 0.1229 0.1549 -0.0143 0.067 Uiso 1 1 calc R . .
H43C H 0.0342 0.2084 0.0374 0.067 Uiso 1 1 calc R . .
C44 C 0.1847(5) 0.2305(4) 0.2220(4) 0.0403(13) Uani 1 1 d . . .
H44A H 0.1180 0.2780 0.2100 0.060 Uiso 1 1 calc R . .
H44B H 0.2572 0.2581 0.2725 0.060 Uiso 1 1 calc R . .
H44C H 0.1628 0.1681 0.2484 0.060 Uiso 1 1 calc R . .
C45 C 0.1709(5) 0.4275(4) 0.0584(4) 0.0374(11) Uani 1 1 d . . .
H45A H 0.1894 0.4792 0.1116 0.056 Uiso 1 1 calc R . .
H45B H 0.1248 0.3741 0.0772 0.056 Uiso 1 1 calc R . .
H45C H 0.1232 0.4562 -0.0079 0.056 Uiso 1 1 calc R . .
C46 C 0.3390(5) 0.4642(4) 0.0066(6) 0.0555(18) Uani 1 1 d . . .
H46A H 0.2851 0.4828 -0.0619 0.083 Uiso 1 1 calc R . .
H46B H 0.4152 0.4390 0.0007 0.083 Uiso 1 1 calc R . .
H46C H 0.3551 0.5227 0.0517 0.083 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'
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
N3 Ta1 N4 108.61(16) . . ?
N3 Ta1 N5 95.80(15) . . ?
N4 Ta1 N5 89.89(15) . . ?
N3 Ta1 O2 90.34(14) . . ?
N4 Ta1 O2 93.00(14) . . ?
N5 Ta1 O2 172.02(13) . . ?
N3 Ta1 O1 85.70(13) . . ?
N4 Ta1 O1 165.59(14) . . ?
N5 Ta1 O1 86.85(13) . . ?
O2 Ta1 O1 88.52(11) . . ?
N3 Ta1 N1 142.02(13) . . ?
N4 Ta1 N1 107.82(14) . . ?
N5 Ta1 N1 94.67(13) . . ?
O2 Ta1 N1 77.36(11) . . ?
O1 Ta1 N1 58.56(11) . . ?
N3 Ta1 C21 113.95(14) . . ?
N4 Ta1 C21 137.01(15) . . ?
N5 Ta1 C21 91.63(13) . . ?
O2 Ta1 C21 81.18(12) . . ?
O1 Ta1 C21 29.30(12) . . ?
N1 Ta1 C21 29.27(12) . . ?
C21 N1 C2 127.4(3) . . ?
C21 N1 Ta1 91.2(3) . . ?
C2 N1 Ta1 138.7(3) . . ?
C31 N2 C12 122.3(4) . . ?
C42 N3 C41 108.9(4) . . ?
C42 N3 Ta1 121.6(3) . . ?
C41 N3 Ta1 127.0(3) . . ?
C44 N4 C43 111.4(4) . . ?
C44 N4 Ta1 124.5(3) . . ?
C43 N4 Ta1 123.9(3) . . ?
C45 N5 C46 108.0(4) . . ?
C45 N5 Ta1 128.1(3) . . ?
C46 N5 Ta1 123.8(3) . . ?
C21 O1 Ta1 97.1(2) . . ?
C31 O2 Ta1 136.2(2) . . ?
C2 C1 C6 118.4(4) . . ?
C2 C1 C11 123.9(4) . . ?
C6 C1 C11 117.7(4) . . ?
C1 C2 N1 124.8(4) . . ?
C1 C2 C3 119.9(4) . . ?
N1 C2 C3 115.3(4) . . ?
C4 C3 C2 122.2(4) . . ?
C4 C3 H3A 118.9 . . ?
C2 C3 H3A 118.9 . . ?
C3 C4 C5 119.5(4) . . ?
C3 C4 H4A 120.3 . . ?
C5 C4 H4A 120.3 . . ?
C4 C5 C6 119.6(4) . . ?
C4 C5 C10 120.9(4) . . ?
C6 C5 C10 119.5(4) . . ?
C5 C6 C7 118.6(4) . . ?
C5 C6 C1 120.3(4) . . ?
C7 C6 C1 121.2(4) . . ?
C8 C7 C6 120.7(4) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 120.3(4) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C10 C9 C8 120.4(4) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C5 120.4(4) . . ?
C9 C10 H10 119.8 . . ?
C5 C10 H10 119.8 . . ?
C12 C11 C16 119.1(4) . . ?
C12 C11 C1 122.0(4) . . ?
C16 C11 C1 118.3(4) . . ?
C11 C12 N2 122.9(3) . . ?
C11 C12 C13 120.7(4) . . ?
N2 C12 C13 115.7(4) . . ?
C14 C13 C12 120.7(4) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 120.6(4) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C14 C15 C16 119.0(4) . . ?
C14 C15 C20 121.7(4) . . ?
C16 C15 C20 119.3(4) . . ?
C17 C16 C15 117.8(4) . . ?
C17 C16 C11 122.4(4) . . ?
C15 C16 C11 119.7(4) . . ?
C18 C17 C16 121.1(4) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C19 120.4(5) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C20 C19 C18 120.1(4) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C15 121.2(4) . . ?
C19 C20 H20 119.4 . . ?
C15 C20 H20 119.4 . . ?
N1 C21 O1 113.2(4) . . ?
N1 C21 C22 130.0(4) . . ?
O1 C21 C22 116.6(4) . . ?
N1 C21 Ta1 59.6(2) . . ?
O1 C21 Ta1 53.64(19) . . ?
C22 C21 Ta1 170.2(3) . . ?
C27 C22 C23 120.4(4) . . ?
C27 C22 C21 120.5(4) . . ?
C23 C22 C21 118.8(4) . . ?
C24 C23 C22 118.2(4) . . ?
C24 C23 C28 119.6(4) . . ?
C22 C23 C28 122.2(4) . . ?
C25 C24 C23 122.0(4) . . ?
C25 C24 H24 119.0 . . ?
C23 C24 H24 119.0 . . ?
C26 C25 C24 119.0(4) . . ?
C26 C25 C29 120.6(5) . . ?
C24 C25 C29 120.4(5) . . ?
C25 C26 C27 121.3(5) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C26 C27 C22 119.0(5) . . ?
C26 C27 C30 118.4(4) . . ?
C22 C27 C30 122.5(4) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N2 C31 O2 125.2(4) . . ?
N2 C31 C32 116.0(4) . . ?
O2 C31 C32 118.8(4) . . ?
C37 C32 C33 120.0(4) . . ?
C37 C32 C31 120.0(4) . . ?
C33 C32 C31 119.9(4) . . ?
C34 C33 C32 118.8(4) . . ?
C34 C33 C38 118.6(4) . . ?
C32 C33 C38 122.7(4) . . ?
C35 C34 C33 122.2(4) . . ?
C35 C34 H34 118.9 . . ?
C33 C34 H34 118.9 . . ?
C34 C35 C36 117.7(4) . . ?
C34 C35 C39 120.5(5) . . ?
C36 C35 C39 121.7(5) . . ?
C37 C36 C35 122.6(4) . . ?
C37 C36 H36 118.7 . . ?
C35 C36 H36 118.7 . . ?
C36 C37 C32 118.6(4) . . ?
C36 C37 C40 119.6(4) . . ?
C32 C37 C40 121.7(4) . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N3 C41 H41A 109.5 . . ?
N3 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N3 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N3 C42 H42A 109.5 . . ?
N3 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N3 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N4 C43 H43A 109.5 . . ?
N4 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N4 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N4 C44 H44A 109.5 . . ?
N4 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N4 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N5 C45 H45A 109.5 . . ?
N5 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N5 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N5 C46 H46A 109.5 . . ?
N5 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N5 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 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 N3 1.963(3) . ?
Ta1 N4 1.983(3) . ?
Ta1 N5 2.017(3) . ?
Ta1 O2 2.062(3) . ?
Ta1 O1 2.155(3) . ?
Ta1 N1 2.291(3) . ?
Ta1 C21 2.656(4) . ?
N1 C21 1.299(5) . ?
N1 C2 1.417(5) . ?
N2 C31 1.291(5) . ?
N2 C12 1.402(5) . ?
N3 C42 1.453(5) . ?
N3 C41 1.452(6) . ?
N4 C44 1.451(6) . ?
N4 C43 1.455(7) . ?
N5 C45 1.445(6) . ?
N5 C46 1.453(6) . ?
O1 C21 1.310(5) . ?
O2 C31 1.324(5) . ?
C1 C2 1.372(6) . ?
C1 C6 1.443(5) . ?
C1 C11 1.510(5) . ?
C2 C3 1.430(6) . ?
C3 C4 1.354(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.408(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.412(6) . ?
C5 C10 1.432(6) . ?
C6 C7 1.423(6) . ?
C7 C8 1.376(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.416(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.360(7) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.376(6) . ?
C11 C16 1.442(6) . ?
C12 C13 1.422(6) . ?
C13 C14 1.373(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.413(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.427(6) . ?
C15 C20 1.418(6) . ?
C16 C17 1.411(6) . ?
C17 C18 1.381(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.401(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.354(9) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.476(5) . ?
C22 C27 1.402(6) . ?
C22 C23 1.410(5) . ?
C23 C24 1.389(6) . ?
C23 C28 1.489(7) . ?
C24 C25 1.382(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(7) . ?
C25 C29 1.520(7) . ?
C26 C27 1.389(6) . ?
C26 H26 0.9500 . ?
C27 C30 1.508(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.500(5) . ?
C32 C37 1.399(6) . ?
C32 C33 1.405(6) . ?
C33 C34 1.393(6) . ?
C33 C38 1.506(6) . ?
C34 C35 1.377(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.388(7) . ?
C35 C39 1.481(7) . ?
C36 C37 1.385(7) . ?
C36 H36 0.9500 . ?
C37 C40 1.495(7) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Ta1 N1 C21 20.6(3) . . . . ?
N4 Ta1 N1 C21 -176.4(2) . . . . ?
N5 Ta1 N1 C21 -85.0(2) . . . . ?
O2 Ta1 N1 C21 94.5(2) . . . . ?
O1 Ta1 N1 C21 -1.6(2) . . . . ?
N3 Ta1 N1 C2 -140.1(4) . . . . ?
N4 Ta1 N1 C2 22.9(4) . . . . ?
N5 Ta1 N1 C2 114.3(4) . . . . ?
O2 Ta1 N1 C2 -66.2(4) . . . . ?
O1 Ta1 N1 C2 -162.3(4) . . . . ?
C21 Ta1 N1 C2 -160.7(5) . . . . ?
N4 Ta1 N3 C42 -124.0(4) . . . . ?
N5 Ta1 N3 C42 144.2(4) . . . . ?
O2 Ta1 N3 C42 -30.7(4) . . . . ?
O1 Ta1 N3 C42 57.8(4) . . . . ?
N1 Ta1 N3 C42 38.9(5) . . . . ?
C21 Ta1 N3 C42 49.8(4) . . . . ?
N4 Ta1 N3 C41 76.1(5) . . . . ?
N5 Ta1 N3 C41 -15.7(5) . . . . ?
O2 Ta1 N3 C41 169.4(5) . . . . ?
O1 Ta1 N3 C41 -102.1(5) . . . . ?
N1 Ta1 N3 C41 -121.0(4) . . . . ?
C21 Ta1 N3 C41 -110.1(4) . . . . ?
N3 Ta1 N4 C44 177.9(3) . . . . ?
N5 Ta1 N4 C44 -86.1(4) . . . . ?
O2 Ta1 N4 C44 86.5(4) . . . . ?
O1 Ta1 N4 C44 -9.2(8) . . . . ?
N1 Ta1 N4 C44 8.8(4) . . . . ?
C21 Ta1 N4 C44 6.2(5) . . . . ?
N3 Ta1 N4 C43 -7.1(4) . . . . ?
N5 Ta1 N4 C43 89.0(4) . . . . ?
O2 Ta1 N4 C43 -98.5(4) . . . . ?
O1 Ta1 N4 C43 165.8(5) . . . . ?
N1 Ta1 N4 C43 -176.2(4) . . . . ?
C21 Ta1 N4 C43 -178.7(3) . . . . ?
N3 Ta1 N5 C45 117.3(4) . . . . ?
N4 Ta1 N5 C45 8.6(4) . . . . ?
O2 Ta1 N5 C45 -102.6(9) . . . . ?
O1 Ta1 N5 C45 -157.3(4) . . . . ?
N1 Ta1 N5 C45 -99.2(4) . . . . ?
C21 Ta1 N5 C45 -128.4(4) . . . . ?
N3 Ta1 N5 C46 -66.8(5) . . . . ?
N4 Ta1 N5 C46 -175.5(5) . . . . ?
O2 Ta1 N5 C46 73.2(11) . . . . ?
O1 Ta1 N5 C46 18.6(5) . . . . ?
N1 Ta1 N5 C46 76.7(5) . . . . ?
C21 Ta1 N5 C46 47.5(5) . . . . ?
N3 Ta1 O1 C21 -164.9(2) . . . . ?
N4 Ta1 O1 C21 21.8(6) . . . . ?
N5 Ta1 O1 C21 99.0(2) . . . . ?
O2 Ta1 O1 C21 -74.5(2) . . . . ?
N1 Ta1 O1 C21 1.6(2) . . . . ?
N3 Ta1 O2 C31 -139.7(4) . . . . ?
N4 Ta1 O2 C31 -31.0(4) . . . . ?
N5 Ta1 O2 C31 80.1(10) . . . . ?
O1 Ta1 O2 C31 134.6(4) . . . . ?
N1 Ta1 O2 C31 76.6(4) . . . . ?
C21 Ta1 O2 C31 106.1(4) . . . . ?
C6 C1 C2 N1 -173.8(4) . . . . ?
C11 C1 C2 N1 4.5(7) . . . . ?
C6 C1 C2 C3 2.6(6) . . . . ?
C11 C1 C2 C3 -179.1(4) . . . . ?
C21 N1 C2 C1 -56.8(6) . . . . ?
Ta1 N1 C2 C1 98.7(5) . . . . ?
C21 N1 C2 C3 126.7(4) . . . . ?
Ta1 N1 C2 C3 -77.8(5) . . . . ?
C1 C2 C3 C4 1.1(6) . . . . ?
N1 C2 C3 C4 177.8(4) . . . . ?
C2 C3 C4 C5 -2.4(7) . . . . ?
C3 C4 C5 C6 0.0(6) . . . . ?
C3 C4 C5 C10 -179.6(4) . . . . ?
C4 C5 C6 C7 -177.4(4) . . . . ?
C10 C5 C6 C7 2.2(6) . . . . ?
C4 C5 C6 C1 3.6(6) . . . . ?
C10 C5 C6 C1 -176.8(4) . . . . ?
C2 C1 C6 C5 -4.9(6) . . . . ?
C11 C1 C6 C5 176.7(4) . . . . ?
C2 C1 C6 C7 176.2(4) . . . . ?
C11 C1 C6 C7 -2.2(6) . . . . ?
C5 C6 C7 C8 -1.0(6) . . . . ?
C1 C6 C7 C8 177.9(4) . . . . ?
C6 C7 C8 C9 -2.1(7) . . . . ?
C7 C8 C9 C10 4.1(7) . . . . ?
C8 C9 C10 C5 -3.0(7) . . . . ?
C4 C5 C10 C9 179.4(4) . . . . ?
C6 C5 C10 C9 -0.2(6) . . . . ?
C2 C1 C11 C12 -81.2(6) . . . . ?
C6 C1 C11 C12 97.2(5) . . . . ?
C2 C1 C11 C16 106.9(5) . . . . ?
C6 C1 C11 C16 -74.8(5) . . . . ?
C16 C11 C12 N2 167.6(4) . . . . ?
C1 C11 C12 N2 -4.3(6) . . . . ?
C16 C11 C12 C13 -2.7(6) . . . . ?
C1 C11 C12 C13 -174.6(4) . . . . ?
C31 N2 C12 C11 87.6(5) . . . . ?
C31 N2 C12 C13 -101.6(5) . . . . ?
C11 C12 C13 C14 1.0(7) . . . . ?
N2 C12 C13 C14 -170.0(4) . . . . ?
C12 C13 C14 C15 1.7(7) . . . . ?
C13 C14 C15 C16 -2.6(7) . . . . ?
C13 C14 C15 C20 177.3(4) . . . . ?
C14 C15 C16 C17 178.1(4) . . . . ?
C20 C15 C16 C17 -1.8(6) . . . . ?
C14 C15 C16 C11 0.8(6) . . . . ?
C20 C15 C16 C11 -179.1(4) . . . . ?
C12 C11 C16 C17 -175.3(4) . . . . ?
C1 C11 C16 C17 -3.1(6) . . . . ?
C12 C11 C16 C15 1.8(6) . . . . ?
C1 C11 C16 C15 174.0(4) . . . . ?
C15 C16 C17 C18 1.4(6) . . . . ?
C11 C16 C17 C18 178.6(4) . . . . ?
C16 C17 C18 C19 -0.6(7) . . . . ?
C17 C18 C19 C20 0.1(8) . . . . ?
C18 C19 C20 C15 -0.5(7) . . . . ?
C14 C15 C20 C19 -178.5(5) . . . . ?
C16 C15 C20 C19 1.4(7) . . . . ?
C2 N1 C21 O1 166.5(4) . . . . ?
Ta1 N1 C21 O1 2.4(3) . . . . ?
C2 N1 C21 C22 -18.2(7) . . . . ?
Ta1 N1 C21 C22 177.7(4) . . . . ?
C2 N1 C21 Ta1 164.1(4) . . . . ?
Ta1 O1 C21 N1 -2.6(3) . . . . ?
Ta1 O1 C21 C22 -178.6(3) . . . . ?
N3 Ta1 C21 N1 -166.3(2) . . . . ?
N4 Ta1 C21 N1 5.1(3) . . . . ?
N5 Ta1 C21 N1 96.7(2) . . . . ?
O2 Ta1 C21 N1 -79.8(2) . . . . ?
O1 Ta1 C21 N1 177.3(4) . . . . ?
N3 Ta1 C21 O1 16.5(3) . . . . ?
N4 Ta1 C21 O1 -172.2(2) . . . . ?
N5 Ta1 C21 O1 -80.6(2) . . . . ?
O2 Ta1 C21 O1 102.9(2) . . . . ?
N1 Ta1 C21 O1 -177.3(4) . . . . ?
N3 Ta1 C21 C22 23.9(17) . . . . ?
N4 Ta1 C21 C22 -164.7(16) . . . . ?
N5 Ta1 C21 C22 -73.1(16) . . . . ?
O2 Ta1 C21 C22 110.4(16) . . . . ?
O1 Ta1 C21 C22 7.5(15) . . . . ?
N1 Ta1 C21 C22 -169.8(18) . . . . ?
N1 C21 C22 C27 -53.6(6) . . . . ?
O1 C21 C22 C27 121.6(4) . . . . ?
Ta1 C21 C22 C27 114.9(16) . . . . ?
N1 C21 C22 C23 133.1(4) . . . . ?
O1 C21 C22 C23 -51.7(5) . . . . ?
Ta1 C21 C22 C23 -58.4(18) . . . . ?
C27 C22 C23 C24 2.9(6) . . . . ?
C21 C22 C23 C24 176.2(4) . . . . ?
C27 C22 C23 C28 -178.1(4) . . . . ?
C21 C22 C23 C28 -4.8(6) . . . . ?
C22 C23 C24 C25 -1.1(7) . . . . ?
C28 C23 C24 C25 179.9(4) . . . . ?
C23 C24 C25 C26 -0.5(7) . . . . ?
C23 C24 C25 C29 177.8(5) . . . . ?
C24 C25 C26 C27 0.4(8) . . . . ?
C29 C25 C26 C27 -178.0(5) . . . . ?
C25 C26 C27 C22 1.4(7) . . . . ?
C25 C26 C27 C30 -175.7(5) . . . . ?
C23 C22 C27 C26 -3.1(7) . . . . ?
C21 C22 C27 C26 -176.2(4) . . . . ?
C23 C22 C27 C30 173.9(4) . . . . ?
C21 C22 C27 C30 0.7(7) . . . . ?
C12 N2 C31 O2 1.0(6) . . . . ?
C12 N2 C31 C32 177.7(3) . . . . ?
Ta1 O2 C31 N2 -122.1(4) . . . . ?
Ta1 O2 C31 C32 61.4(5) . . . . ?
N2 C31 C32 C37 -124.1(4) . . . . ?
O2 C31 C32 C37 52.7(5) . . . . ?
N2 C31 C32 C33 51.7(5) . . . . ?
O2 C31 C32 C33 -131.5(4) . . . . ?
C37 C32 C33 C34 -0.2(6) . . . . ?
C31 C32 C33 C34 -176.0(4) . . . . ?
C37 C32 C33 C38 179.8(4) . . . . ?
C31 C32 C33 C38 4.0(6) . . . . ?
C32 C33 C34 C35 1.4(6) . . . . ?
C38 C33 C34 C35 -178.6(4) . . . . ?
C33 C34 C35 C36 -1.6(7) . . . . ?
C33 C34 C35 C39 175.7(5) . . . . ?
C34 C35 C36 C37 0.6(7) . . . . ?
C39 C35 C36 C37 -176.6(5) . . . . ?
C35 C36 C37 C32 0.5(7) . . . . ?
C35 C36 C37 C40 179.1(5) . . . . ?
C33 C32 C37 C36 -0.7(6) . . . . ?
C31 C32 C37 C36 175.1(4) . . . . ?
C33 C32 C37 C40 -179.3(5) . . . . ?
C31 C32 C37 C40 -3.5(7) . . . . ?
