#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/55/4315533.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_4315533
loop_
_publ_author_name
'Ian A. Tonks'
'John E. Bercaw'
_publ_section_title
;
 (dme)MCl3(NNPh2) (dme = dimethoxyethane; M = Nb, Ta): A Versatile Synthon
 for [Ta=NNPh2] Hydrazido(2-) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4648
_journal_page_last               4656
_journal_paper_doi               10.1021/ic1004193
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C22 H20 Cl N2 Ta'
_chemical_formula_sum            'C22 H20 Cl N2 Ta'
_chemical_formula_weight         528.80
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.720(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.1261(8)
_cell_length_b                   10.2503(4)
_cell_length_c                   19.2383(8)
_cell_measurement_reflns_used    9653
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      39.13
_cell_measurement_theta_min      2.42
_cell_volume                     3705.8(3)
_computing_cell_refinement       'Bruker SAINT-Plus v7.66A'
_computing_data_collection       'Bruker APEX2 v2009.7-0'
_computing_data_reduction        'Bruker SAINT-Plus v7.66A'
_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 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Bruker KAPPA APEX II'
_diffrn_measurement_method       'ω scans; 14 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  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            148999
_diffrn_reflns_theta_full        40.86
_diffrn_reflns_theta_max         40.86
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    6.084
_exptl_absorpt_correction_T_max  0.7481
_exptl_absorpt_correction_T_min  0.5946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2008/1, Bruker-AXS, Madison, WI'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.896
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Fragment
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         3.358
_refine_diff_density_min         -1.450
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.495
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           'Full matrix'
_refine_ls_number_parameters     629
_refine_ls_number_reflns         22998
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.495
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0271
_refine_ls_shift/su_max          0.006
_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          0.0400
_refine_ls_wR_factor_ref         0.0410
_reflns_number_gt                18835
_reflns_number_total             22998
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1004193_si_002_3.cif
_cod_data_source_block           complex7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_weighting_scheme' value 'Sigma' changed to
'sigma' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

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

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               4315533
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ta1 Ta 0.807885(3) 1.084864(6) 0.554313(3) 0.01373(1) Uani 1 1 d . . .
Cl1 Cl 0.69034(2) 0.99469(4) 0.504571(17) 0.01891(7) Uani 1 1 d . . .
N1A N 0.85016(7) 0.93238(13) 0.53777(6) 0.0169(2) Uani 1 1 d . . .
N2A N 0.87736(8) 0.81224(13) 0.53869(6) 0.0198(3) Uani 1 1 d . . .
C1A C 0.77509(11) 1.01012(18) 0.66481(7) 0.0237(4) Uani 1 1 d . . .
C2A C 0.74478(10) 1.13679(17) 0.65293(7) 0.0201(3) Uani 1 1 d . . .
C3A C 0.80009(11) 1.22664(18) 0.65952(8) 0.0243(3) Uani 1 1 d . . .
C4A C 0.86507(11) 1.1566(2) 0.67183(8) 0.0294(4) Uani 1 1 d . . .
C5A C 0.84900(12) 1.0235(2) 0.67811(8) 0.0297(4) Uani 1 1 d . . .
C6A C 0.82533(9) 1.15655(17) 0.43812(7) 0.0192(3) Uani 1 1 d . . .
C7A C 0.76580(10) 1.22932(17) 0.44951(8) 0.0217(3) Uani 1 1 d . . .
C8A C 0.78838(11) 1.31801(17) 0.50491(9) 0.0260(4) Uani 1 1 d . . .
C9A C 0.86121(11) 1.29782(18) 0.52961(9) 0.0263(4) Uani 1 1 d . . .
C10A C 0.88493(10) 1.19860(18) 0.48801(8) 0.0220(3) Uani 1 1 d . . .
C11A C 0.90703(9) 0.76748(16) 0.48100(7) 0.0168(3) Uani 1 1 d . . .
C12A C 0.92699(9) 0.85734(17) 0.43370(8) 0.0193(3) Uani 1 1 d . . .
C13A C 0.95299(10) 0.81296(18) 0.37514(8) 0.0231(3) Uani 1 1 d . . .
C14A C 0.96027(10) 0.68110(19) 0.36341(8) 0.0242(3) Uani 1 1 d . . .
C15A C 0.94138(10) 0.59171(18) 0.41097(8) 0.0232(3) Uani 1 1 d . . .
C16A C 0.91451(10) 0.63416(17) 0.46942(8) 0.0204(3) Uani 1 1 d . . .
C17A C 0.86850(9) 0.72620(15) 0.59524(7) 0.0173(3) Uani 1 1 d . . .
C18A C 0.92796(10) 0.66788(17) 0.63591(8) 0.0218(3) Uani 1 1 d . . .
C19A C 0.91951(12) 0.58527(17) 0.69107(8) 0.0267(4) Uani 1 1 d . . .
C20A C 0.85255(12) 0.56315(16) 0.70624(8) 0.0265(4) Uani 1 1 d . . .
C21A C 0.79330(11) 0.62305(18) 0.66621(8) 0.0250(4) Uani 1 1 d . . .
C22A C 0.80108(10) 0.70400(17) 0.60983(7) 0.0202(3) Uani 1 1 d . . .
H1A H 0.7516(12) 0.935(2) 0.6654(9) 0.023(5) Uiso 1 1 d . . .
H2A H 0.7015(12) 1.155(2) 0.6439(9) 0.015(5) Uiso 1 1 d . . .
H3A H 0.7930(12) 1.318(2) 0.6538(9) 0.026(5) Uiso 1 1 d . . .
H4A H 0.9115(14) 1.192(2) 0.6774(10) 0.035(6) Uiso 1 1 d . . .
H5A H 0.8791(14) 0.961(3) 0.6872(11) 0.036(6) Uiso 1 1 d . . .
H6A H 0.8238(12) 1.090(2) 0.4035(9) 0.021(5) Uiso 1 1 d . . .
H7A H 0.7199(13) 1.218(2) 0.4244(10) 0.025(5) Uiso 1 1 d . . .
H8A H 0.7597(12) 1.371(2) 0.5251(10) 0.025(5) Uiso 1 1 d . . .
H9A H 0.8948(14) 1.341(2) 0.5712(11) 0.040(6) Uiso 1 1 d . . .
H10A H 0.9314(13) 1.166(2) 0.4935(9) 0.023(5) Uiso 1 1 d . . .
H12A H 0.9232(11) 0.945(2) 0.4425(9) 0.019(5) Uiso 1 1 d . . .
H13A H 0.9644(11) 0.879(2) 0.3443(9) 0.020(5) Uiso 1 1 d . . .
H14A H 0.9768(13) 0.652(2) 0.3222(11) 0.035(6) Uiso 1 1 d . . .
H15A H 0.9480(12) 0.501(2) 0.4057(10) 0.026(5) Uiso 1 1 d . . .
H16A H 0.9012(13) 0.573(2) 0.5016(10) 0.030(5) Uiso 1 1 d . . .
H18A H 0.9739(13) 0.688(2) 0.6261(10) 0.029(5) Uiso 1 1 d . . .
H19A H 0.9596(13) 0.548(2) 0.7184(10) 0.026(5) Uiso 1 1 d . . .
H20A H 0.8465(14) 0.508(2) 0.7468(11) 0.042(6) Uiso 1 1 d . . .
H21A H 0.7484(14) 0.608(2) 0.6744(10) 0.031(6) Uiso 1 1 d . . .
H22A H 0.7615(11) 0.7486(18) 0.5836(9) 0.014(4) Uiso 1 1 d . . .
Ta2 Ta 0.861617(3) 0.239385(6) 0.184859(3) 0.01340(1) Uani 1 1 d . . .
Cl2 Cl 0.93433(3) 0.12170(5) 0.28334(2) 0.02814(9) Uani 1 1 d . . .
N1B N 0.93438(7) 0.33496(12) 0.16316(6) 0.0154(2) Uani 1 1 d . . .
N2B N 0.98658(7) 0.37857(13) 0.13093(6) 0.0168(2) Uani 1 1 d . . .
C1B C 0.82048(11) 0.33515(17) 0.29129(8) 0.0246(4) Uani 1 1 d . . .
C2B C 0.76098(11) 0.26859(19) 0.25353(9) 0.0280(4) Uani 1 1 d . . .
C3B C 0.74153(11) 0.3297(2) 0.18777(10) 0.0283(4) Uani 1 1 d . . .
C4B C 0.79004(10) 0.43320(17) 0.18372(8) 0.0228(3) Uani 1 1 d . . .
C5B C 0.83723(10) 0.43818(16) 0.24986(8) 0.0210(3) Uani 1 1 d . . .
C6B C 0.88983(11) 0.05720(18) 0.11544(9) 0.0271(4) Uani 1 1 d . . .
C7B C 0.83434(11) 0.00974(17) 0.14915(10) 0.0274(4) Uani 1 1 d . . .
C8B C 0.77259(11) 0.07643(18) 0.12241(8) 0.0254(3) Uani 1 1 d . . .
C9B C 0.78873(11) 0.17134(19) 0.07378(8) 0.0260(4) Uani 1 1 d . . .
C10B C 0.86047(11) 0.15436(19) 0.06753(8) 0.0263(4) Uani 1 1 d . . .
C11B C 1.03363(9) 0.28264(15) 0.11116(7) 0.0156(3) Uani 1 1 d . . .
C12B C 1.04616(10) 0.27631(17) 0.04212(8) 0.0219(3) Uani 1 1 d . . .
C13B C 1.09078(10) 0.17999(18) 0.02419(8) 0.0241(3) Uani 1 1 d . . .
C14B C 1.12350(10) 0.09152(17) 0.07395(8) 0.0222(3) Uani 1 1 d . . .
C15B C 1.11190(10) 0.09981(16) 0.14331(8) 0.0198(3) Uani 1 1 d . . .
C16B C 1.06684(9) 0.19408(15) 0.16184(7) 0.0168(3) Uani 1 1 d . . .
C17B C 1.00384(9) 0.51212(15) 0.13485(7) 0.0159(3) Uani 1 1 d . . .
C18B C 1.06748(10) 0.55853(17) 0.11787(8) 0.0203(3) Uani 1 1 d . . .
C19B C 1.08340(11) 0.69093(18) 0.12522(9) 0.0264(4) Uani 1 1 d . . .
C20B C 1.03804(12) 0.77682(19) 0.14926(10) 0.0294(4) Uani 1 1 d . . .
C21B C 0.97454(12) 0.73152(17) 0.16466(9) 0.0276(4) Uani 1 1 d . . .
C22B C 0.95664(10) 0.60008(16) 0.15660(8) 0.0205(3) Uani 1 1 d . . .
H1B H 0.8472(14) 0.311(2) 0.3380(12) 0.040(6) Uiso 1 1 d . . .
H2B H 0.7382(15) 0.199(3) 0.2672(12) 0.045(7) Uiso 1 1 d . . .
H3B H 0.7048(13) 0.302(2) 0.1527(10) 0.028(5) Uiso 1 1 d . . .
H4B H 0.7905(13) 0.488(2) 0.1482(10) 0.031(6) Uiso 1 1 d . . .
H5B H 0.8754(13) 0.497(2) 0.2625(10) 0.030(6) Uiso 1 1 d . . .
H6B H 0.9381(13) 0.032(2) 0.1252(10) 0.028(5) Uiso 1 1 d . . .
H7B H 0.8366(14) -0.055(2) 0.1825(11) 0.037(6) Uiso 1 1 d . . .
H8B H 0.7269(14) 0.065(2) 0.1362(10) 0.031(6) Uiso 1 1 d . . .
H9B H 0.7561(13) 0.235(2) 0.0498(10) 0.023(5) Uiso 1 1 d . . .
H10B H 0.8858(12) 0.203(2) 0.0401(10) 0.025(5) Uiso 1 1 d . . .
H12B H 1.0220(12) 0.340(2) 0.0105(10) 0.028(5) Uiso 1 1 d . . .
H13B H 1.0958(12) 0.170(2) -0.0262(10) 0.028(5) Uiso 1 1 d . . .
H14B H 1.1538(12) 0.028(2) 0.0619(9) 0.020(5) Uiso 1 1 d . . .
H15B H 1.1370(12) 0.042(2) 0.1798(9) 0.023(5) Uiso 1 1 d . . .
H16B H 1.0581(11) 0.196(2) 0.2102(9) 0.019(5) Uiso 1 1 d . . .
H18B H 1.0994(13) 0.502(2) 0.1018(10) 0.031(6) Uiso 1 1 d . . .
H19B H 1.1261(15) 0.719(2) 0.1152(11) 0.038(6) Uiso 1 1 d . . .
H20B H 1.0470(14) 0.858(3) 0.1529(11) 0.036(6) Uiso 1 1 d . . .
H21B H 0.9412(13) 0.780(2) 0.1817(10) 0.026(5) Uiso 1 1 d . . .
H22B H 0.9118(15) 0.572(2) 0.1645(11) 0.042(6) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N1A Ta1 C10A 89.29(6) . . ?
N1A Ta1 C6A 87.55(5) . . ?
C10A Ta1 C6A 33.87(6) . . ?
N1A Ta1 C4A 106.56(7) . . ?
C10A Ta1 C4A 97.56(6) . . ?
C6A Ta1 C4A 130.31(6) . . ?
N1A Ta1 C5A 82.90(6) . . ?
C10A Ta1 C5A 121.32(7) . . ?
C6A Ta1 C5A 153.78(7) . . ?
C4A Ta1 C5A 33.53(7) . . ?
N1A Ta1 C1A 94.43(6) . . ?
C10A Ta1 C1A 152.59(6) . . ?
C6A Ta1 C1A 173.08(6) . . ?
C4A Ta1 C1A 55.37(7) . . ?
C5A Ta1 C1A 33.13(7) . . ?
N1A Ta1 Cl1 90.74(4) . . yes
C10A Ta1 Cl1 125.40(4) . . ?
C6A Ta1 Cl1 91.59(4) . . ?
C4A Ta1 Cl1 134.14(5) . . ?
C5A Ta1 Cl1 112.83(6) . . ?
C1A Ta1 Cl1 81.76(5) . . ?
N1A Ta1 C2A 127.81(5) . . ?
C10A Ta1 C2A 136.73(6) . . ?
C6A Ta1 C2A 143.55(6) . . ?
C4A Ta1 C2A 54.92(6) . . ?
C5A Ta1 C2A 55.01(6) . . ?
C1A Ta1 C2A 33.49(6) . . ?
Cl1 Ta1 C2A 80.72(4) . . ?
N1A Ta1 C9A 120.62(6) . . ?
C10A Ta1 C9A 33.56(6) . . ?
C6A Ta1 C9A 55.22(6) . . ?
C4A Ta1 C9A 77.50(6) . . ?
C5A Ta1 C9A 109.98(7) . . ?
C1A Ta1 C9A 128.29(6) . . ?
Cl1 Ta1 C9A 129.28(5) . . ?
C2A Ta1 C9A 103.40(6) . . ?
N1A Ta1 C7A 116.99(5) . . ?
C10A Ta1 C7A 55.12(6) . . ?
C6A Ta1 C7A 33.14(6) . . ?
C4A Ta1 C7A 126.10(7) . . ?
C5A Ta1 C7A 158.46(6) . . ?
C1A Ta1 C7A 141.84(6) . . ?
Cl1 Ta1 C7A 77.02(5) . . ?
C2A Ta1 C7A 110.96(6) . . ?
C9A Ta1 C7A 53.96(6) . . ?
N1A Ta1 C3A 137.12(6) . . ?
C10A Ta1 C3A 106.17(6) . . ?
C6A Ta1 C3A 127.05(6) . . ?
C4A Ta1 C3A 33.18(7) . . ?
C5A Ta1 C3A 54.73(6) . . ?
C1A Ta1 C3A 54.54(6) . . ?
Cl1 Ta1 C3A 110.11(5) . . ?
C2A Ta1 C3A 32.24(6) . . ?
C9A Ta1 C3A 74.66(6) . . ?
C7A Ta1 C3A 104.30(6) . . ?
N1A Ta1 C8A 140.69(6) . . ?
C10A Ta1 C8A 54.45(6) . . ?
C6A Ta1 C8A 54.25(6) . . ?
C4A Ta1 C8A 94.12(7) . . ?
C5A Ta1 C8A 126.61(6) . . ?
C1A Ta1 C8A 124.63(6) . . ?
Cl1 Ta1 C8A 98.42(5) . . ?
C2A Ta1 C8A 91.46(6) . . ?
C9A Ta1 C8A 32.06(7) . . ?
C7A Ta1 C8A 32.09(6) . . ?
C3A Ta1 C8A 74.62(6) . . ?
N2A N1A Ta1 167.65(10) . . ?
N1A N2A C11A 120.08(12) . . ?
N1A N2A C17A 118.43(12) . . ?
C11A N2A C17A 121.13(13) . . ?
C5A C1A C2A 107.95(17) . . ?
C5A C1A Ta1 73.38(9) . . ?
C2A C1A Ta1 74.78(8) . . ?
C5A C1A H1A 125.3(15) . . ?
C2A C1A H1A 126.7(15) . . ?
Ta1 C1A H1A 119.5(12) . . ?
C3A C2A C1A 108.02(18) . . ?
C3A C2A Ta1 75.08(9) . . ?
C1A C2A Ta1 71.72(9) . . ?
C3A C2A H2A 125.1(14) . . ?
C1A C2A H2A 126.8(14) . . ?
Ta1 C2A H2A 119.5(12) . . ?
C2A C3A C4A 107.96(17) . . ?
C2A C3A Ta1 72.68(9) . . ?
C4A C3A Ta1 70.16(9) . . ?
C2A C3A H3A 123.5(14) . . ?
C4A C3A H3A 128.4(14) . . ?
Ta1 C3A H3A 120.3(11) . . ?
C5A C4A C3A 107.86(18) . . ?
C5A C4A Ta1 73.72(10) . . ?
C3A C4A Ta1 76.66(9) . . ?
C5A C4A H4A 125.5(15) . . ?
C3A C4A H4A 126.6(15) . . ?
Ta1 C4A H4A 118.1(12) . . ?
C1A C5A C4A 108.02(18) . . ?
C1A C5A Ta1 73.49(9) . . ?
C4A C5A Ta1 72.75(9) . . ?
C1A C5A H5A 125.6(18) . . ?
C4A C5A H5A 126.3(18) . . ?
Ta1 C5A H5A 118.2(14) . . ?
C7A C6A C10A 107.76(15) . . ?
C7A C6A Ta1 76.39(8) . . ?
C10A C6A Ta1 72.51(8) . . ?
C7A C6A H6A 124.6(13) . . ?
C10A C6A H6A 127.6(13) . . ?
Ta1 C6A H6A 115.8(12) . . ?
C8A C7A C6A 108.44(17) . . ?
C8A C7A Ta1 76.42(9) . . ?
C6A C7A Ta1 70.47(8) . . ?
C8A C7A H7A 127.1(13) . . ?
C6A C7A H7A 124.5(13) . . ?
Ta1 C7A H7A 118.4(13) . . ?
C9A C8A C7A 107.90(17) . . ?
C9A C8A Ta1 70.78(10) . . ?
C7A C8A Ta1 71.49(9) . . ?
C9A C8A H8A 125.7(13) . . ?
C7A C8A H8A 125.9(14) . . ?
Ta1 C8A H8A 117.1(13) . . ?
C8A C9A C10A 108.44(16) . . ?
C8A C9A Ta1 77.16(11) . . ?
C10A C9A Ta1 70.43(9) . . ?
C8A C9A H9A 129.7(14) . . ?
C10A C9A H9A 121.8(14) . . ?
Ta1 C9A H9A 116.4(13) . . ?
C6A C10A C9A 107.42(17) . . ?
C6A C10A Ta1 73.62(9) . . ?
C9A C10A Ta1 76.01(10) . . ?
C6A C10A H10A 126.4(12) . . ?
C9A C10A H10A 126.2(12) . . ?
Ta1 C10A H10A 115.1(12) . . ?
C16A C11A C12A 119.54(13) . . ?
C16A C11A N2A 120.72(13) . . ?
C12A C11A N2A 119.71(14) . . ?
C13A C12A C11A 119.64(16) . . ?
C13A C12A H12A 121.4(11) . . ?
C11A C12A H12A 118.9(11) . . ?
C14A C13A C12A 120.97(15) . . ?
C14A C13A H13A 123.5(12) . . ?
C12A C13A H13A 115.5(12) . . ?
C13A C14A C15A 119.43(15) . . ?
C13A C14A H14A 120.3(14) . . ?
C15A C14A H14A 120.3(14) . . ?
C14A C15A C16A 120.45(16) . . ?
C14A C15A H15A 121.3(12) . . ?
C16A C15A H15A 118.2(12) . . ?
C15A C16A C11A 119.97(15) . . ?
C15A C16A H16A 120.2(13) . . ?
C11A C16A H16A 119.9(13) . . ?
C22A C17A C18A 120.60(14) . . ?
C22A C17A N2A 119.94(14) . . ?
C18A C17A N2A 119.45(15) . . ?
C17A C18A C19A 119.51(18) . . ?
C17A C18A H18A 118.9(13) . . ?
C19A C18A H18A 121.6(13) . . ?
C20A C19A C18A 120.28(17) . . ?
C20A C19A H19A 120.8(13) . . ?
C18A C19A H19A 118.9(14) . . ?
C19A C20A C21A 120.14(15) . . ?
C19A C20A H20A 120.7(15) . . ?
C21A C20A H20A 119.1(15) . . ?
C20A C21A C22A 119.99(18) . . ?
C20A C21A H21A 121.7(14) . . ?
C22A C21A H21A 118.3(14) . . ?
C17A C22A C21A 119.47(16) . . ?
C17A C22A H22A 119.6(11) . . ?
C21A C22A H22A 120.8(11) . . ?
N1B Ta2 C4B 90.66(6) . . ?
N1B Ta2 C6B 91.75(6) . . ?
C4B Ta2 C6B 144.83(6) . . ?
N1B Ta2 C10B 81.59(6) . . ?
C4B Ta2 C10B 112.48(6) . . ?
C6B Ta2 C10B 33.73(7) . . ?
N1B Ta2 C9B 107.00(6) . . ?
C4B Ta2 C9B 89.81(7) . . ?
C6B Ta2 C9B 56.05(7) . . ?
C10B Ta2 C9B 33.86(7) . . ?
N1B Ta2 Cl2 95.42(4) . . yes
C4B Ta2 Cl2 130.75(4) . . ?
C6B Ta2 Cl2 83.90(5) . . ?
C10B Ta2 Cl2 116.76(5) . . ?
C9B Ta2 Cl2 133.65(5) . . ?
N1B Ta2 C5B 84.06(6) . . ?
C4B Ta2 C5B 33.65(6) . . ?
C6B Ta2 C5B 175.34(6) . . ?
C10B Ta2 C5B 142.90(6) . . ?
C9B Ta2 C5B 123.30(7) . . ?
Cl2 Ta2 C5B 98.49(4) . . ?
N1B Ta2 C7B 125.45(6) . . ?
C4B Ta2 C7B 133.62(7) . . ?
C6B Ta2 C7B 33.89(6) . . ?
C10B Ta2 C7B 55.53(6) . . ?
C9B Ta2 C7B 55.01(7) . . ?
Cl2 Ta2 C7B 78.86(5) . . ?
C5B Ta2 C7B 150.44(6) . . ?
N1B Ta2 C3B 123.76(6) . . ?
C4B Ta2 C3B 33.68(7) . . ?
C6B Ta2 C3B 127.08(7) . . ?
C10B Ta2 C3B 107.91(7) . . ?
C9B Ta2 C3B 75.24(7) . . ?
Cl2 Ta2 C3B 124.05(4) . . ?
C5B Ta2 C3B 54.65(6) . . ?
C7B Ta2 C3B 102.25(7) . . ?
N1B Ta2 C8B 136.61(5) . . ?
C4B Ta2 C8B 102.09(7) . . ?
C6B Ta2 C8B 54.93(7) . . ?
C10B Ta2 C8B 55.15(6) . . ?
C9B Ta2 C8B 33.33(6) . . ?
Cl2 Ta2 C8B 106.14(4) . . ?
C5B Ta2 C8B 127.60(6) . . ?
C7B Ta2 C8B 31.97(7) . . ?
C3B Ta2 C8B 73.33(7) . . ?
N1B Ta2 C1B 110.18(6) . . ?
C4B Ta2 C1B 54.88(6) . . ?
C6B Ta2 C1B 152.21(6) . . ?
C10B Ta2 C1B 161.43(7) . . ?
C9B Ta2 C1B 127.69(7) . . ?
Cl2 Ta2 C1B 77.40(5) . . ?
C5B Ta2 C1B 32.37(5) . . ?
C7B Ta2 C1B 120.83(6) . . ?
C3B Ta2 C1B 53.74(6) . . ?
C8B Ta2 C1B 111.03(6) . . ?
N1B Ta2 C2B 137.95(6) . . ?
C4B Ta2 C2B 54.90(6) . . ?
C6B Ta2 C2B 130.25(7) . . ?
C10B Ta2 C2B 130.59(7) . . ?
C9B Ta2 C2B 97.17(7) . . ?
Cl2 Ta2 C2B 91.82(5) . . ?
C5B Ta2 C2B 53.89(6) . . ?
C7B Ta2 C2B 96.60(6) . . ?
C3B Ta2 C2B 32.24(6) . . ?
C8B Ta2 C2B 79.44(6) . . ?
C1B Ta2 C2B 32.22(6) . . ?
N2B N1B Ta2 162.28(10) . . ?
N1B N2B C17B 119.03(12) . . ?
N1B N2B C11B 116.81(12) . . ?
C17B N2B C11B 122.00(13) . . ?
C5B C1B C2B 108.75(16) . . ?
C5B C1B Ta2 72.05(9) . . ?
C2B C1B Ta2 74.75(9) . . ?
C5B C1B H1B 125.6(15) . . ?
C2B C1B H1B 125.6(15) . . ?
Ta2 C1B H1B 117.2(14) . . ?
C3B C2B C1B 107.64(17) . . ?
C3B C2B Ta2 71.51(10) . . ?
C1B C2B Ta2 73.02(10) . . ?
C3B C2B H2B 123.9(15) . . ?
C1B C2B H2B 128.4(15) . . ?
Ta2 C2B H2B 120.6(17) . . ?
C2B C3B C4B 108.52(17) . . ?
C2B C3B Ta2 76.25(11) . . ?
C4B C3B Ta2 70.21(10) . . ?
C2B C3B H3B 124.2(13) . . ?
C4B C3B H3B 127.2(13) . . ?
Ta2 C3B H3B 116.7(14) . . ?
C5B C4B C3B 106.92(15) . . ?
C5B C4B Ta2 75.87(10) . . ?
C3B C4B Ta2 76.11(10) . . ?
C5B C4B H4B 125.1(15) . . ?
C3B C4B H4B 128.0(15) . . ?
Ta2 C4B H4B 116.2(15) . . ?
C1B C5B C4B 108.06(17) . . ?
C1B C5B Ta2 75.58(10) . . ?
C4B C5B Ta2 70.48(9) . . ?
C1B C5B H5B 125.8(12) . . ?
C4B C5B H5B 126.1(12) . . ?
Ta2 C5B H5B 116.5(14) . . ?
C10B C6B C7B 107.46(18) . . ?
C10B C6B Ta2 73.19(10) . . ?
C7B C6B Ta2 75.58(10) . . ?
C10B C6B H6B 125.7(13) . . ?
C7B C6B H6B 126.8(13) . . ?
Ta2 C6B H6B 114.4(13) . . ?
C8B C7B C6B 108.61(17) . . ?
C8B C7B Ta2 75.77(10) . . ?
C6B C7B Ta2 70.53(10) . . ?
C8B C7B H7B 123.0(16) . . ?
C6B C7B H7B 128.4(16) . . ?
Ta2 C7B H7B 120.8(14) . . ?
C7B C8B C9B 107.99(17) . . ?
C7B C8B Ta2 72.26(10) . . ?
C9B C8B Ta2 69.57(10) . . ?
C7B C8B H8B 126.5(13) . . ?
C9B C8B H8B 125.4(13) . . ?
Ta2 C8B H8B 120.8(13) . . ?
C10B C9B C8B 107.77(18) . . ?
C10B C9B Ta2 72.65(9) . . ?
C8B C9B Ta2 77.10(9) . . ?
C10B C9B H9B 126.8(13) . . ?
C8B C9B H9B 125.4(13) . . ?
Ta2 C9B H9B 116.4(12) . . ?
C6B C10B C9B 107.99(16) . . ?
C6B C10B Ta2 73.08(9) . . ?
C9B C10B Ta2 73.49(9) . . ?
C6B C10B H10B 124.6(14) . . ?
C9B C10B H10B 127.2(14) . . ?
Ta2 C10B H10B 115.2(13) . . ?
C12B C11B C16B 119.91(15) . . ?
C12B C11B N2B 120.87(14) . . ?
C16B C11B N2B 119.22(12) . . ?
C13B C12B C11B 119.46(15) . . ?
C13B C12B H12B 125.1(12) . . ?
C11B C12B H12B 115.4(12) . . ?
C14B C13B C12B 120.96(14) . . ?
C14B C13B H13B 119.7(13) . . ?
C12B C13B H13B 119.2(13) . . ?
C13B C14B C15B 119.39(16) . . ?
C13B C14B H14B 120.6(11) . . ?
C15B C14B H14B 120.0(11) . . ?
C16B C15B C14B 120.39(15) . . ?
C16B C15B H15B 119.0(12) . . ?
C14B C15B H15B 120.6(12) . . ?
C15B C16B C11B 119.88(13) . . ?
C15B C16B H16B 119.0(12) . . ?
C11B C16B H16B 121.1(12) . . ?
C22B C17B C18B 119.32(15) . . ?
C22B C17B N2B 119.13(14) . . ?
C18B C17B N2B 121.56(15) . . ?
C19B C18B C17B 119.37(17) . . ?
C19B C18B H18B 119.7(15) . . ?
C17B C18B H18B 120.9(15) . . ?
C20B C19B C18B 121.23(18) . . ?
C20B C19B H19B 120.7(15) . . ?
C18B C19B H19B 118.0(16) . . ?
C19B C20B C21B 119.42(18) . . ?
C19B C20B H20B 121.6(17) . . ?
C21B C20B H20B 118.9(17) . . ?
C20B C21B C22B 120.59(18) . . ?
C20B C21B H21B 126.6(14) . . ?
C22B C21B H21B 112.8(14) . . ?
C21B C22B C17B 119.99(17) . . ?
C21B C22B H22B 119.2(15) . . ?
C17B C22B H22B 120.8(15) . . ?
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 N1A 1.8149(13) . yes
Ta1 C10A 2.4200(16) . ?
Ta1 C6A 2.4343(13) . ?
Ta1 C4A 2.4347(16) . ?
Ta1 C5A 2.4472(15) . ?
Ta1 C1A 2.4485(15) . ?
Ta1 Cl1 2.4544(4) . yes
Ta1 C2A 2.4882(15) . ?
Ta1 C9A 2.4922(17) . ?
Ta1 C7A 2.5104(15) . ?
Ta1 C3A 2.5185(15) . ?
Ta1 C8A 2.5733(17) . ?
N1A N2A 1.3357(18) . ?
N2A C11A 1.4138(19) . ?
N2A C17A 1.4348(19) . ?
C1A C5A 1.396(3) . ?
C1A C2A 1.423(3) . ?
C1A H1A 0.89(2) . ?
C2A C3A 1.390(3) . ?
C2A H2A 0.84(2) . ?
C3A C4A 1.417(3) . ?
C3A H3A 0.95(2) . ?
C4A C5A 1.408(3) . ?
C4A H4A 0.95(3) . ?
C5A H5A 0.86(3) . ?
C6A C7A 1.412(2) . ?
C6A C10A 1.414(2) . ?
C6A H6A 0.95(2) . ?
C7A C8A 1.406(3) . ?
C7A H7A 0.93(2) . ?
C8A C9A 1.401(3) . ?
C8A H8A 0.91(2) . ?
C9A C10A 1.420(3) . ?
C9A H9A 1.03(2) . ?
C10A H10A 0.94(2) . ?
C11A C16A 1.396(2) . ?
C11A C12A 1.397(2) . ?
C12A C13A 1.390(2) . ?
C12A H12A 0.92(2) . ?
C13A C14A 1.382(3) . ?
C13A H13A 0.95(2) . ?
C14A C15A 1.389(2) . ?
C14A H14A 0.96(2) . ?
C15A C16A 1.390(2) . ?
C15A H15A 0.94(2) . ?
C16A H16A 0.95(2) . ?
C17A C22A 1.389(2) . ?
C17A C18A 1.390(2) . ?
C18A C19A 1.390(2) . ?
C18A H18A 0.95(2) . ?
C19A C20A 1.384(3) . ?
C19A H19A 0.93(2) . ?
C20A C21A 1.389(3) . ?
C20A H20A 0.99(2) . ?
C21A C22A 1.395(2) . ?
C21A H21A 0.91(3) . ?
C22A H22A 0.95(2) . ?
Ta2 N1B 1.8130(13) . yes
Ta2 C4B 2.4104(17) . ?
Ta2 C6B 2.4146(17) . ?
Ta2 C10B 2.4159(15) . ?
Ta2 C9B 2.4267(16) . ?
Ta2 Cl2 2.4493(4) . yes
Ta2 C5B 2.4801(16) . ?
Ta2 C7B 2.4803(17) . ?
Ta2 C3B 2.4867(19) . ?
Ta2 C8B 2.5243(17) . ?
Ta2 C1B 2.5247(15) . ?
Ta2 C2B 2.5468(18) . ?
N1B N2B 1.3458(18) . ?
N2B C17B 1.407(2) . ?
N2B C11B 1.431(2) . ?
C1B C5B 1.396(2) . ?
C1B C2B 1.407(3) . ?
C1B H1B 0.98(2) . ?
C2B C3B 1.399(3) . ?
C2B H2B 0.90(3) . ?
C3B C4B 1.421(3) . ?
C3B H3B 0.92(2) . ?
C4B C5B 1.417(2) . ?
C4B H4B 0.89(2) . ?
C5B H5B 0.94(2) . ?
C6B C10B 1.402(3) . ?
C6B C7B 1.428(3) . ?
C6B H6B 0.94(2) . ?
C7B C8B 1.379(3) . ?
C7B H7B 0.92(2) . ?
C8B C9B 1.423(3) . ?
C8B H8B 0.97(2) . ?
C9B C10B 1.410(3) . ?
C9B H9B 0.96(2) . ?
C10B H10B 0.92(2) . ?
C11B C12B 1.394(2) . ?
C11B C16B 1.396(2) . ?
C12B C13B 1.390(3) . ?
C12B H12B 0.95(2) . ?
C13B C14B 1.381(2) . ?
C13B H13B 0.996(19) . ?
C14B C15B 1.395(2) . ?
C14B H14B 0.93(2) . ?
C15B C16B 1.385(2) . ?
C15B H15B 0.97(2) . ?
C16B H16B 0.976(17) . ?
C17B C22B 1.394(2) . ?
C17B C18B 1.401(2) . ?
C18B C19B 1.392(2) . ?
C18B H18B 0.94(2) . ?
C19B C20B 1.375(3) . ?
C19B H19B 0.92(3) . ?
C20B C21B 1.383(3) . ?
C20B H20B 0.85(3) . ?
C21B C22B 1.392(2) . ?
C21B H21B 0.91(2) . ?
C22B H22B 0.94(3) . ?
