#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/31/2013133.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2013133
loop_
_publ_author_name
'Matthew C. Burland'
'Tara Y. Meyer'
'Steven J. Geib'
_publ_section_title
;
 Dichloro(isopropylamido)bis(isopropylamine)(isopropylimido)tantalum(V),
 a monomeric TaV compound with imido, amido and amino moieties
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m46
_journal_page_last               m48
_journal_paper_doi               10.1107/S0108270102022072
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Ta(C~3~H~7~N)(C~3~H~8~N)(C~3~H~9~N)~2~Cl~2~]'
_chemical_formula_moiety         'C12 H33 Cl2 N4 Ta'
_chemical_formula_sum            'C12 H33 Cl2 N4 Ta'
_chemical_formula_weight         485.27
_chemical_name_systematic
;
Isopropylimidoisopropyamido-bis(isopropylamine)dichlorotantalum(V)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.04(3)
_cell_angle_beta                 111.77(3)
_cell_angle_gamma                113.46(3)
_cell_formula_units_Z            2
_cell_length_a                   9.5970(19)
_cell_length_b                   10.073(2)
_cell_length_c                   12.755(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      10
_cell_volume                     1009.5(6)
_computing_cell_refinement       'Siemens P3/PC (Siemens 1990)'
_computing_data_collection       'Siemens P3/PC (Siemens 1990)'
_computing_data_reduction        'SHELXTL (version 5.10) (Sheldrick, 1997a)'
_computing_molecular_graphics    'PLATON (Spek 2002)'
_computing_publication_material  'SHELXTL (version 5.10) (Sheldrick 1997a)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997b)'
_diffrn_ambient_temperature      210.00(10)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Siemens P3'
_diffrn_measurement_method       'ω scans'
_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  0.0723
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4079
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.704
_exptl_absorpt_correction_T_max  0.450
_exptl_absorpt_correction_T_min  0.182
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.443
_refine_diff_density_min         -1.358
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3528
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0639P)²+2.1304P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1091
_reflns_number_gt                3098
_reflns_number_total             3528
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fg1670.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Psi-scan'
changed to 'psi-scan' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2013133
_cod_database_fobs_code          2013133
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Ta 0.48688(4) 0.75452(4) 0.14669(3) 0.03003(14) Uani d . 1 A . Ta
Cl1 0.5564(3) 0.7808(2) -0.03389(19) 0.0383(5) Uani d . 1 . . Cl
Cl2 0.2364(3) 0.5145(2) 0.0052(2) 0.0447(5) Uani d . 1 . . Cl
N1 0.4401(10) 0.7437(9) 0.2678(7) 0.0453(18) Uani d . 1 . . N
N2 0.6992(9) 0.9446(8) 0.2199(6) 0.0425(17) Uani d D 1 . . N
H2 0.7431 0.9689 0.1723 0.051 Uiso calc R 1 A . H
N3 0.3155(9) 0.8502(8) 0.0502(7) 0.0371(16) Uani d . 1 . . N
H3A 0.3806 0.9501 0.0679 0.045 Uiso calc R 1 A . H
H3B 0.2789 0.8128 -0.0271 0.045 Uiso calc R 1 . . H
N4 0.6142(8) 0.6068(8) 0.1716(6) 0.0355(15) Uani d D 1 . . N
H4A 0.5324 0.5106 0.1376 0.043 Uiso calc R 1 A . H
H4B 0.6763 0.6268 0.1313 0.043 Uiso calc R 1 . . H
C1 0.3827(14) 0.7259(12) 0.3581(10) 0.068(3) Uani d D 1 . . C
H1 0.3313 0.7926 0.3586 0.082 Uiso calc R 1 . . H
C2 0.2439(17) 0.5659(13) 0.3255(12) 0.088(4) Uani d D 1 . . C
H2A 0.1748 0.5313 0.2420 0.133 Uiso calc R 1 . . H
H2B 0.1751 0.5637 0.3646 0.133 Uiso calc R 1 . . H
H2C 0.2943 0.5014 0.3491 0.133 Uiso calc R 1 . . H
C3 0.5286(17) 0.775(2) 0.4788(11) 0.119(7) Uani d D 1 . . C
H3C 0.5564 0.6948 0.4914 0.178 Uiso calc R 1 . . H
H3D 0.4965 0.8014 0.5373 0.178 Uiso calc R 1 . . H
H3E 0.6254 0.8616 0.4841 0.178 Uiso calc R 1 . . H
C4 0.802(2) 1.056(2) 0.3366(15) 0.055(3) Uani d PD 0.50 A -1 C
H4 0.7607 1.0167 0.3925 0.066 Uiso calc PR 0.50 A -1 H
C5 0.983(2) 1.080(3) 0.375(4) 0.078(11) Uani d PD 0.50 A -1 C
H5A 0.9845 0.9855 0.3777 0.117 Uiso calc PR 0.50 A -1 H
H5B 1.0551 1.1503 0.4514 0.117 Uiso calc PR 0.50 A -1 H
H5C 1.0227 1.1184 0.3198 0.117 Uiso calc PR 0.50 A -1 H
C6 0.787(4) 1.199(3) 0.324(3) 0.090(12) Uani d PD 0.50 A -1 C
H6A 0.6716 1.1788 0.3004 0.135 Uiso calc PR 0.50 A -1 H
H6B 0.8209 1.2336 0.2649 0.135 Uiso calc PR 0.50 A -1 H
H6C 0.8590 1.2758 0.3973 0.135 Uiso calc PR 0.50 A -1 H
C4' 0.802(3) 1.057(3) 0.3364(16) 0.055(3) Uani d PD 0.50 A -2 C
H4' 0.8056 0.9970 0.3930 0.066 Uiso calc PR 0.50 A -2 H
C5' 0.986(3) 1.150(4) 0.362(4) 0.13(2) Uani d PD 0.50 A -2 C
H5D 1.0260 1.0860 0.3365 0.193 Uiso calc PR 0.50 A -2 H
H5E 1.0533 1.1980 0.4444 0.193 Uiso calc PR 0.50 A -2 H
H5F 0.9943 1.2256 0.3198 0.193 Uiso calc PR 0.50 A -2 H
C6' 0.721(5) 1.149(4) 0.363(4) 0.16(3) Uani d PD 0.50 A -2 C
H6D 0.6095 1.0831 0.3522 0.244 Uiso calc PR 0.50 A -2 H
H6E 0.7143 1.2116 0.3103 0.244 Uiso calc PR 0.50 A -2 H
H6F 0.7890 1.2114 0.4424 0.244 Uiso calc PR 0.50 A -2 H
C7 0.1630(10) 0.8274(10) 0.0684(8) 0.050(3) Uani d D 1 A . C
H7 0.1173 0.7291 0.0836 0.060 Uiso calc R 1 . . H
C8 0.2188(16) 0.9487(12) 0.1763(9) 0.072(4) Uani d D 1 . . C
H8A 0.3242 0.9633 0.2365 0.108 Uiso calc R 1 A . H
H8B 0.1340 0.9181 0.2045 0.108 Uiso calc R 1 . . H
H8C 0.2332 1.0412 0.1560 0.108 Uiso calc R 1 . . H
C9 0.0282(13) 0.8269(14) -0.0418(10) 0.072(4) Uani d D 1 . . C
H9A 0.0691 0.9239 -0.0561 0.109 Uiso calc R 1 A . H
H9B -0.0724 0.8048 -0.0319 0.109 Uiso calc R 1 . . H
H9C 0.0023 0.7515 -0.1074 0.109 Uiso calc R 1 . . H
C10 0.726(2) 0.616(3) 0.2924(12) 0.047(3) Uani d PD 0.50 A -1 C
H10 0.7652 0.7148 0.3437 0.057 Uiso calc PR 0.50 A -1 H
C11 0.619(3) 0.496(2) 0.3330(19) 0.057(6) Uani d PD 0.50 A -1 C
H11A 0.5276 0.5134 0.3325 0.086 Uiso calc PR 0.50 A -1 H
H11B 0.6884 0.4994 0.4112 0.086 Uiso calc PR 0.50 A -1 H
H11C 0.5740 0.3986 0.2811 0.086 Uiso calc PR 0.50 A -1 H
C12 0.880(2) 0.603(3) 0.296(2) 0.071(7) Uani d PD 0.50 A -1 C
H12A 0.9435 0.6834 0.2721 0.106 Uiso calc PR 0.50 A -1 H
H12B 0.8432 0.5080 0.2445 0.106 Uiso calc PR 0.50 A -1 H
H12C 0.9494 0.6082 0.3751 0.106 Uiso calc PR 0.50 A -1 H
C10' 0.7534(19) 0.646(3) 0.2899(13) 0.047(3) Uani d PD 0.50 A -2 C
H10' 0.7347 0.7004 0.3464 0.057 Uiso calc PR 0.50 A -2 H
C11' 0.752(4) 0.505(3) 0.325(3) 0.114(14) Uani d PD 0.50 A -2 C
H11D 0.6445 0.4439 0.3233 0.172 Uiso calc PR 0.50 A -2 H
H11E 0.8408 0.5333 0.4026 0.172 Uiso calc PR 0.50 A -2 H
H11F 0.7697 0.4491 0.2705 0.172 Uiso calc PR 0.50 A -2 H
C12' 0.921(2) 0.751(3) 0.292(2) 0.072(7) Uani d PD 0.50 A -2 C
H12D 0.9135 0.8374 0.2682 0.108 Uiso calc PR 0.50 A -2 H
H12E 0.9434 0.6996 0.2384 0.108 Uiso calc PR 0.50 A -2 H
H12F 1.0104 0.7840 0.3697 0.108 Uiso calc PR 0.50 A -2 H
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_publ_flag
N1 Ta Cl1 177.8(2) y
N1 Ta Cl2 97.7(3) y
N1 Ta N2 98.5(4) y
N1 Ta N3 98.3(3) y
N1 Ta N4 98.0(3) y
N2 Ta Cl1 80.4(2) y
N2 Ta Cl2 163.7(2) y
N2 Ta N3 97.2(3) y
N2 Ta N4 95.0(3) y
N3 Ta Cl1 80.02(19) y
N3 Ta Cl2 81.1(2) y
N3 Ta N4 158.0(3) y
N4 Ta Cl1 84.06(18) y
N4 Ta Cl2 82.11(18) y
Cl2 Ta Cl1 83.43(8) y
Ta N1 C1 173.8(8) y
Ta N2 C4 135.8(11) y
Ta N2 C4' 135.9(14) y
Ta N3 C7 120.9(5) y
Ta N4 C10 119.1(10) y
Ta N4 C10' 116.3(10) y
C4' N2 H2 112.0 ?
C4 N2 H2 112.1 ?
Ta N2 H2 112.1 ?
C7 N3 H3A 107.1 ?
Ta N3 H3A 107.1 ?
C7 N3 H3B 107.1 ?
Ta N3 H3B 107.1 ?
H3A N3 H3B 106.8 ?
C10 N4 H4A 107.5 ?
C10' N4 H4A 119.0 ?
Ta N4 H4A 107.5 ?
C10 N4 H4B 107.5 ?
C10' N4 H4B 98.1 ?
Ta N4 H4B 107.5 ?
H4A N4 H4B 107.0 ?
N1 C1 C3 111.8(10) ?
N1 C1 C2 109.5(9) ?
C3 C1 C2 114.0(9) ?
N1 C1 H1 107.1 ?
C3 C1 H1 107.1 ?
C2 C1 H1 107.1 ?
C1 C2 H2A 109.5 ?
C1 C2 H2B 109.5 ?
H2A C2 H2B 109.5 ?
C1 C2 H2C 109.5 ?
H2A C2 H2C 109.5 ?
H2B C2 H2C 109.5 ?
C1 C3 H3C 109.5 ?
C1 C3 H3D 109.5 ?
H3C C3 H3D 109.5 ?
C1 C3 H3E 109.5 ?
H3C C3 H3E 109.5 ?
H3D C3 H3E 109.5 ?
N2 C4 C5 106.1(18) ?
N2 C4 C6 108.0(19) ?
C5 C4 C6 112.8(13) ?
N2 C4 H4 110.0 ?
C5 C4 H4 110.0 ?
C6 C4 H4 110.0 ?
C4 C5 H5A 109.5 ?
C4 C5 H5B 109.5 ?
H5A C5 H5B 109.5 ?
C4 C5 H5C 109.5 ?
H5A C5 H5C 109.5 ?
H5B C5 H5C 109.5 ?
C4 C6 H6A 109.5 ?
C4 C6 H6B 109.5 ?
H6A C6 H6B 109.5 ?
C4 C6 H6C 109.5 ?
H6A C6 H6C 109.5 ?
H6B C6 H6C 109.5 ?
N2 C4' C6' 114(2) ?
N2 C4' C5' 113(2) ?
C6' C4' C5' 114(2) ?
N2 C4' H4' 104.9 ?
C6' C4' H4' 104.9 ?
C5' C4' H4' 104.9 ?
C4' C5' H5D 109.5 ?
C4' C5' H5E 109.5 ?
H5D C5' H5E 109.5 ?
C4' C5' H5F 109.5 ?
C4' C6' H6D 109.5 ?
C4' C6' H6E 109.5 ?
H6D C6' H6E 109.5 ?
C4' C6' H6F 109.5 ?
H6D C6' H6F 109.5 ?
H6E C6' H6F 109.5 ?
N3 C7 C9 109.8(8) ?
N3 C7 C8 108.4(7) ?
C9 C7 C8 113.4(8) ?
N3 C7 H7 108.4 ?
C9 C7 H7 108.4 ?
C8 C7 H7 108.4 ?
C7 C8 H8A 109.5 ?
C7 C8 H8B 109.5 ?
H8A C8 H8B 109.5 ?
C7 C8 H8C 109.5 ?
H8A C8 H8C 109.5 ?
H8B C8 H8C 109.5 ?
C7 C9 H9A 109.5 ?
C7 C9 H9B 109.5 ?
H9A C9 H9B 109.5 ?
C7 C9 H9C 109.5 ?
H9A C9 H9C 109.5 ?
H9B C9 H9C 109.5 ?
N4 C10 C11 107.7(13) ?
N4 C10 C12 110.9(15) ?
C11 C10 C12 113.4(12) ?
N4 C10 H10 108.3 ?
C11 C10 H10 108.3 ?
C12 C10 H10 108.3 ?
C10 C11 H11A 109.5 ?
C10 C11 H11B 109.5 ?
H11A C11 H11B 109.5 ?
C10 C11 H11C 109.5 ?
H11A C11 H11C 109.5 ?
H11B C11 H11C 109.5 ?
C10 C12 H12A 109.5 ?
C10 C12 H12B 109.5 ?
H12A C12 H12B 109.5 ?
C10 C12 H12C 109.5 ?
H12A C12 H12C 109.5 ?
H12B C12 H12C 109.5 ?
N4 C10' C11' 111.2(17) ?
N4 C10' C12' 108.8(13) ?
C11' C10' C12' 113.3(12) ?
N4 C10' H10' 107.8 ?
C11' C10' H10' 107.8 ?
C12' C10' H10' 107.8 ?
C10' C11' H11D 109.5 ?
C10' C11' H11E 109.5 ?
H11D C11' H11E 109.5 ?
C10' C11' H11F 109.5 ?
H11D C11' H11F 109.5 ?
H11E C11' H11F 109.5 ?
C10' C12' H12D 109.5 ?
C10' C12' H12E 109.5 ?
H12D C12' H12E 109.5 ?
C10' C12' H12F 109.5 ?
H12D C12' H12F 109.5 ?
H12E C12' H12F 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ta Cl1 . 2.632(2) y
Ta Cl2 . 2.504(3) y
Ta N1 . 1.763(8) y
Ta N2 . 1.964(7) y
Ta N3 . 2.262(7) y
Ta N4 . 2.247(7) y
N1 C1 . 1.446(13) ?
N2 C4' . 1.478(10) ?
N2 C4 . 1.479(10) ?
N2 H2 . 0.86 ?
N3 C7 . 1.498(11) ?
N3 H3A . 0.90 ?
N3 H3B . 0.90 ?
N4 C10 . 1.482(10) ?
N4 C10' . 1.483(10) ?
N4 H4A . 0.90 ?
N4 H4B . 0.90 ?
C1 C3 . 1.513(9) ?
C1 C2 . 1.519(9) ?
C1 H1 . 0.98 ?
C2 H2A . 0.96 ?
C2 H2B . 0.96 ?
C2 H2C . 0.96 ?
C3 H3C . 0.96 ?
C3 H3D . 0.96 ?
C3 H3E . 0.96 ?
C4 C5 . 1.523(10) ?
C4 C6 . 1.523(10) ?
C4 H4 . 0.98 ?
C5 H5A . 0.96 ?
C5 H5B . 0.96 ?
C5 H5C . 0.96 ?
C6 H6A . 0.96 ?
C6 H6B . 0.96 ?
C6 H6C . 0.96 ?
C4' C6' . 1.51(4) ?
C4' C5' . 1.52(4) ?
C4' H4' . 0.98 ?
C5' H5D . 0.96 ?
C5' H5E . 0.96 ?
C5' H5F . 0.96 ?
C6' H6D . 0.96 ?
C6' H6E . 0.96 ?
C6' H6F . 0.96 ?
C7 C9 . 1.515(8) ?
C7 C8 . 1.519(8) ?
C7 H7 . 0.98 ?
C8 H8A . 0.96 ?
C8 H8B . 0.96 ?
C8 H8C . 0.96 ?
C9 H9A . 0.96 ?
C9 H9B . 0.96 ?
C9 H9C . 0.96 ?
C10 C11 . 1.517(10) ?
C10 C12 . 1.519(10) ?
C10 H10 . 0.98 ?
C11 H11A . 0.96 ?
C11 H11B . 0.96 ?
C11 H11C . 0.96 ?
C12 H12A . 0.96 ?
C12 H12B . 0.96 ?
C12 H12C . 0.96 ?
C10' C11' . 1.517(10) ?
C10' C12' . 1.523(10) ?
C10' H10' . 0.98 ?
C11' H11D . 0.96 ?
C11' H11E . 0.96 ?
C11' H11F . 0.96 ?
C12' H12D . 0.96 ?
C12' H12E . 0.96 ?
C12' H12F . 0.96 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N3 H3A Cl1 2_675 0.90 2.65 3.473(7) 153 y
N4 H4A Cl1 2_665 0.90 2.75 3.547(7) 148 y
N4 H4B Cl2 2_665 0.90 2.71 3.456(7) 141 y
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
N1 Ta N2 C4' -0.9(19)
N4 Ta N2 C4' -99.7(19)
N3 Ta N2 C4' 98.6(19)
Cl2 Ta N2 C4' -178.5(17)
Cl1 Ta N2 C4' 177.2(19)
N1 Ta N2 C4 -0.5(13)
N4 Ta N2 C4 -99.3(13)
N3 Ta N2 C4 99.0(13)
Cl2 Ta N2 C4 -178.1(11)
Cl1 Ta N2 C4 177.6(13)
N1 Ta N3 C7 -24.3(7)
N2 Ta N3 C7 -124.1(7)
N4 Ta N3 C7 112.9(8)
Cl2 Ta N3 C7 72.3(6)
Cl1 Ta N3 C7 157.1(6)
N1 Ta N4 C10 -38.4(10)
N2 Ta N4 C10 61.0(10)
N3 Ta N4 C10 -175.6(10)
Cl2 Ta N4 C10 -135.1(9)
Cl1 Ta N4 C10 140.7(9)
N1 Ta N4 C10' -52.2(10)
N2 Ta N4 C10' 47.2(10)
N3 Ta N4 C10' 170.6(10)
Cl2 Ta N4 C10' -148.9(9)
Cl1 Ta N4 C10' 126.9(9)
Ta N2 C4 C5 129.0(16)
Ta N2 C4 C6 -109.8(18)
Ta N2 C4' C6' -70(4)
Ta N2 C4' C5' 158(3)
Ta N3 C7 C9 -151.0(7)
Ta N3 C7 C8 84.6(8)
Ta N4 C10 C11 93.8(15)
Ta N4 C10 C12 -141.6(13)
Ta N4 C10' C11' 142.6(16)
Ta N4 C10' C12' -91.9(17)
