#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:34:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179336 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/33/4323328.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_4323328
loop_
_publ_author_name
'F. Albert Cotton'
'Lee M. Daniels'
'Carlos A. Murillo'
'Xiaoping Wang'
_publ_section_title
;
 Cleavage of Formamidinate Ligands on a TaTa Double Bond: Formation of
 HxCNAryl (x= 0 and 1) and Arylimido-Bridged Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              896
_journal_page_last               901
_journal_paper_doi               10.1021/ic9611507
_journal_volume                  36
_journal_year                    1997
_chemical_compound_source        synthesis
_chemical_formula_moiety         'Ta2 N8 Cl2 C60 H60'
_chemical_formula_structural     (DTolF)Cl2Ta(mu-NTol)(mu-HCNTol)Ta(DTolF)2
_chemical_formula_sum            'C60 H60 Cl2 N8 Ta2'
_chemical_formula_weight         1325.96
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.126(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.962(3)
_cell_length_b                   15.539(4)
_cell_length_c                   19.973(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      19
_cell_measurement_theta_min      14
_cell_volume                     5574.7(19)
_computing_cell_refinement       'CAD4 V5'
_computing_data_collection       'CAD4 V5'
_computing_data_reduction        SDP
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_publication_material  'XP (Siemens, 1990)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      168(2)
_diffrn_measurement_device       'Nonius CAD4'
_diffrn_measurement_method       'omega 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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0635
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7582
_diffrn_reflns_theta_max         22.47
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.064
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.113
_refine_ls_goodness_of_fit_obs   1.057
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     663
_refine_ls_number_reflns         7264
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_restrained_S_obs      1.057
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_obs          0.0317
_refine_ls_shift/esd_max         0.073
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0221P)²+11.6397P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0827
_refine_ls_wR_factor_obs         0.0641
_reflns_number_observed          5167
_reflns_number_total             7266
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9611507_3.cif
_cod_data_source_block           cmpd_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0221P)^2^+11.6397P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0221P)^2^+11.6397P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4323328
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ta1 Ta 0.32108(2) 0.24969(2) 0.22972(2) 0.02607(10) Uani 1 d . .
Ta2 Ta 0.40049(2) 0.26476(2) 0.098114(15) 0.02307(10) Uani 1 d . .
Cl1 Cl 0.41047(12) 0.19014(14) 0.30768(11) 0.0403(5) Uani 1 d . .
Cl2 Cl 0.23006(13) 0.15349(14) 0.27507(12) 0.0437(6) Uani 1 d . .
C1 C 0.2511(5) 0.3882(5) 0.2687(4) 0.036(2) Uani 1 d . .
H1 H 0.2267(5) 0.4397(5) 0.2818(4) 0.021(20) Uiso 1 calc R .
N1 N 0.2328(4) 0.3422(4) 0.2157(3) 0.028(2) Uani 1 d . .
N2 N 0.3076(4) 0.3537(4) 0.3010(3) 0.031(2) Uani 1 d . .
C2 C 0.4099(4) 0.3849(5) 0.0087(4) 0.026(2) Uani 1 d . .
H2 H 0.4149(4) 0.4231(5) -0.0282(4) 0.032 Uiso 1 calc R .
N3 N 0.4651(4) 0.3656(4) 0.0487(3) 0.026(2) Uani 1 d . .
C3 C 0.4927(5) 0.1542(5) 0.0405(4) 0.031(2) Uani 1 d . .
H3 H 0.5279(5) 0.1191(5) 0.0180(4) 0.042(25) Uiso 1 calc R .
N4 N 0.3463(4) 0.3463(4) 0.0242(3) 0.027(2) Uani 1 d . .
N5 N 0.5066(4) 0.1944(4) 0.0974(3) 0.029(2) Uani 1 d . .
N6 N 0.4242(4) 0.1682(4) 0.0184(3) 0.026(2) Uani 1 d . .
N7 N 0.3574(3) 0.1603(4) 0.1579(3) 0.026(2) Uani 1 d . .
N8 N 0.3982(4) 0.3271(4) 0.1833(3) 0.025(2) Uani 1 d . .
C7 C 0.3002(5) 0.2111(5) 0.1279(4) 0.030(2) Uani 1 d . .
H7 H 0.2640(37) 0.1862(40) 0.1129(32) 0.007(20) Uiso 1 d . .
C11 C 0.1669(4) 0.3605(5) 0.1777(4) 0.026(2) Uani 1 d . .
C12 C 0.1195(4) 0.2933(5) 0.1626(4) 0.034(2) Uani 1 d . .
H12 H 0.1309(4) 0.2363(5) 0.1765(4) 0.041 Uiso 1 calc R .
C13 C 0.0556(5) 0.3105(6) 0.1270(4) 0.042(2) Uani 1 d . .
H13 H 0.0240(5) 0.2639(6) 0.1152(4) 0.051 Uiso 1 calc R .
C14 C 0.0353(5) 0.3922(6) 0.1079(4) 0.040(2) Uani 1 d . .
C15 C 0.0838(5) 0.4585(6) 0.1246(4) 0.041(2) Uani 1 d . .
H15 H 0.0716(5) 0.5156(6) 0.1117(4) 0.050 Uiso 1 calc R .
C16 C 0.1487(5) 0.4439(5) 0.1592(4) 0.037(2) Uani 1 d . .
H16 H 0.1808(5) 0.4904(5) 0.1704(4) 0.045 Uiso 1 calc R .
C17 C -0.0363(5) 0.4075(7) 0.0687(6) 0.075(4) Uani 1 d . .
H17A H -0.0327(17) 0.4621(24) 0.0444(30) 0.112 Uiso 1 calc R .
H17B H -0.0784(7) 0.4099(47) 0.0998(7) 0.112 Uiso 1 calc R .
H17C H -0.0438(22) 0.3603(26) 0.0368(26) 0.112 Uiso 1 calc R .
C21 C 0.3361(5) 0.3975(6) 0.3590(4) 0.036(2) Uani 1 d . .
C22 C 0.3485(5) 0.4842(7) 0.3602(5) 0.052(3) Uani 1 d . .
H22 H 0.3410(5) 0.5174(7) 0.3208(5) 0.063 Uiso 1 calc R .
C23 C 0.3719(5) 0.5238(8) 0.4183(6) 0.069(4) Uani 1 d . .
H23 H 0.3794(5) 0.5843(8) 0.4179(6) 0.083 Uiso 1 calc R .
C24 C 0.3844(7) 0.4807(11) 0.4754(7) 0.087(5) Uani 1 d . .
C25 C 0.3746(6) 0.3935(10) 0.4739(5) 0.079(4) Uani 1 d . .
H25 H 0.3843(6) 0.3615(10) 0.5135(5) 0.095 Uiso 1 calc R .
C26 C 0.3506(6) 0.3489(8) 0.4162(5) 0.064(3) Uani 1 d . .
H26 H 0.3445(6) 0.2882(8) 0.4163(5) 0.077 Uiso 1 calc R .
C27 C 0.4091(7) 0.5243(11) 0.5392(6) 0.128(7) Uani 1 d . .
H27A H 0.4502(44) 0.4918(42) 0.5592(31) 0.193 Uiso 1 calc R .
H27B H 0.3673(20) 0.5264(69) 0.5707(23) 0.193 Uiso 1 calc R .
H27C H 0.4256(61) 0.5830(27) 0.5292(11) 0.193 Uiso 1 calc R .
C31 C 0.5395(4) 0.3891(4) 0.0368(4) 0.025(2) Uani 1 d . .
C32 C 0.5703(4) 0.3841(5) -0.0270(4) 0.029(2) Uani 1 d . .
H32 H 0.5395(4) 0.3706(5) -0.0642(4) 0.035 Uiso 1 calc R .
C33 C 0.6452(5) 0.3986(5) -0.0363(4) 0.034(2) Uani 1 d . .
H33 H 0.6659(5) 0.3947(5) -0.0799(4) 0.041 Uiso 1 calc R .
C34 C 0.6909(4) 0.4190(5) 0.0180(5) 0.036(2) Uani 1 d . .
C35 C 0.6604(5) 0.4269(5) 0.0804(5) 0.039(2) Uani 1 d . .
H35 H 0.6907(5) 0.4427(5) 0.1174(5) 0.047 Uiso 1 calc R .
C36 C 0.5851(5) 0.4116(5) 0.0893(4) 0.031(2) Uani 1 d . .
H36 H 0.5644(5) 0.4167(5) 0.1328(4) 0.037 Uiso 1 calc R .
C37 C 0.7740(5) 0.4283(6) 0.0059(6) 0.058(3) Uani 1 d . .
H37A H 0.7824(5) 0.4504(37) -0.0394(12) 0.086 Uiso 1 calc R .
H37B H 0.7981(7) 0.3721(9) 0.0107(31) 0.086 Uiso 1 calc R .
H37C H 0.7952(8) 0.4685(31) 0.0386(19) 0.086 Uiso 1 calc R .
C41 C 0.2833(4) 0.3513(5) -0.0183(4) 0.028(2) Uani 1 d . .
C42 C 0.2141(5) 0.3373(5) 0.0081(4) 0.038(2) Uani 1 d . .
H42 H 0.2091(5) 0.3254(5) 0.0545(4) 0.046 Uiso 1 calc R .
C43 C 0.1513(5) 0.3403(6) -0.0322(5) 0.052(3) Uani 1 d . .
H43 H 0.1036(5) 0.3306(6) -0.0132(5) 0.063 Uiso 1 calc R .
C44 C 0.1575(5) 0.3574(6) -0.1005(5) 0.055(3) Uani 1 d . .
C45 C 0.2270(5) 0.3674(6) -0.1271(4) 0.048(3) Uani 1 d . .
H45 H 0.2320(5) 0.3772(6) -0.1738(4) 0.058 Uiso 1 calc R .
C46 C 0.2904(5) 0.3634(5) -0.0874(4) 0.036(2) Uani 1 d . .
H46 H 0.3383(5) 0.3689(5) -0.1071(4) 0.044 Uiso 1 calc R .
C47 C 0.0875(6) 0.3598(9) -0.1438(6) 0.105(5) Uani 1 d . .
H47A H 0.0488(19) 0.3930(52) -0.1209(22) 0.158 Uiso 1 calc R .
H47B H 0.0697(30) 0.3010(10) -0.1515(39) 0.158 Uiso 1 calc R .
H47C H 0.0990(14) 0.3870(54) -0.1868(19) 0.158 Uiso 1 calc R .
C51 C 0.5794(4) 0.2066(5) 0.1215(4) 0.032(2) Uani 1 d . .
C52 C 0.6422(5) 0.2028(5) 0.0817(4) 0.039(2) Uani 1 d . .
H52 H 0.6375(5) 0.1865(5) 0.0360(4) 0.047 Uiso 1 calc R .
C53 C 0.7110(5) 0.2222(6) 0.1071(5) 0.050(3) Uani 1 d . .
H53 H 0.7534(5) 0.2182(6) 0.0789(5) 0.060 Uiso 1 calc R .
C54 C 0.7202(5) 0.2474(6) 0.1730(5) 0.048(2) Uani 1 d . .
C55 C 0.6580(5) 0.2525(5) 0.2119(4) 0.044(2) Uani 1 d . .
H55 H 0.6624(5) 0.2728(5) 0.2566(4) 0.053 Uiso 1 calc R .
C56 C 0.5879(5) 0.2285(5) 0.1878(4) 0.037(2) Uani 1 d . .
H56 H 0.5463(5) 0.2274(5) 0.2170(4) 0.044 Uiso 1 calc R .
C57 C 0.7962(5) 0.2780(7) 0.1997(6) 0.075(3) Uani 1 d . .
H57A H 0.8362(5) 0.2499(35) 0.1745(24) 0.112 Uiso 1 calc R .
H57B H 0.8007(17) 0.2631(41) 0.2473(11) 0.112 Uiso 1 calc R .
H57C H 0.8002(17) 0.3405(9) 0.1945(33) 0.112 Uiso 1 calc R .
C61 C 0.3914(5) 0.1254(5) -0.0358(4) 0.032(2) Uani 1 d . .
C62 C 0.4251(5) 0.0617(5) -0.0732(4) 0.039(2) Uani 1 d . .
H62 H 0.4746(5) 0.0449(5) -0.0625(4) 0.046 Uiso 1 calc R .
C63 C 0.3889(5) 0.0217(6) -0.1255(4) 0.044(2) Uani 1 d . .
H63 H 0.4147(5) -0.0205(6) -0.1509(4) 0.053 Uiso 1 calc R .
C64 C 0.3160(6) 0.0412(5) -0.1421(5) 0.046(2) Uani 1 d . .
C65 C 0.2817(5) 0.1042(5) -0.1055(5) 0.045(3) Uani 1 d . .
H65 H 0.2323(5) 0.1208(5) -0.1167(5) 0.054 Uiso 1 calc R .
C66 C 0.3176(5) 0.1442(5) -0.0522(4) 0.040(2) Uani 1 d . .
H66 H 0.2912(5) 0.1853(5) -0.0262(4) 0.048 Uiso 1 calc R .
C67 C 0.2770(6) -0.0018(7) -0.1993(5) 0.069(3) Uani 1 d . .
H67A H 0.3082(18) 0.0015(40) -0.2394(10) 0.103 Uiso 1 calc R .
H67B H 0.2295(19) 0.0273(29) -0.2078(24) 0.103 Uiso 1 calc R .
H67C H 0.2677(36) -0.0622(14) -0.1881(15) 0.103 Uiso 1 calc R .
C71 C 0.3718(5) 0.0695(5) 0.1506(4) 0.029(2) Uani 1 d . .
C72 C 0.3345(5) 0.0228(5) 0.1033(4) 0.036(2) Uani 1 d . .
H72 H 0.2991(5) 0.0497(5) 0.0747(4) 0.043 Uiso 1 calc R .
C73 C 0.3490(5) -0.0651(5) 0.0976(5) 0.045(3) Uani 1 d . .
H73 H 0.3241(5) -0.0976(5) 0.0641(5) 0.054 Uiso 1 calc R .
C74 C 0.3987(6) -0.1054(5) 0.1397(5) 0.046(3) Uani 1 d . .
C75 C 0.4355(5) -0.0570(5) 0.1867(5) 0.042(2) Uani 1 d . .
H75 H 0.4705(5) -0.0837(5) 0.2157(5) 0.051 Uiso 1 calc R .
C76 C 0.4223(5) 0.0299(5) 0.1922(5) 0.041(2) Uani 1 d . .
H76 H 0.4483(5) 0.0627(5) 0.2250(5) 0.049 Uiso 1 calc R .
C77 C 0.4117(6) -0.2003(5) 0.1340(5) 0.066(3) Uani 1 d . .
H77A H 0.4126(38) -0.2259(9) 0.1789(6) 0.099 Uiso 1 calc R .
H77B H 0.4594(18) -0.2107(5) 0.1118(31) 0.099 Uiso 1 calc R .
H77C H 0.3715(20) -0.2264(8) 0.1077(28) 0.099 Uiso 1 calc R .
C81 C 0.4347(4) 0.4015(5) 0.2085(4) 0.022(2) Uani 1 d . .
C82 C 0.4866(4) 0.3956(5) 0.2589(4) 0.032(2) Uani 1 d . .
H82 H 0.4960(4) 0.3421(5) 0.2802(4) 0.038 Uiso 1 calc R .
C83 C 0.5249(5) 0.4690(6) 0.2784(4) 0.044(2) Uani 1 d . .
H83 H 0.5626(5) 0.4637(6) 0.3116(4) 0.052 Uiso 1 calc R .
C84 C 0.5109(5) 0.5497(6) 0.2517(5) 0.044(2) Uani 1 d . .
C85 C 0.4545(5) 0.5530(5) 0.2042(4) 0.042(2) Uani 1 d . .
H85 H 0.4407(5) 0.6074(5) 0.1864(4) 0.050 Uiso 1 calc R .
C86 C 0.4179(5) 0.4811(5) 0.1819(4) 0.032(2) Uani 1 d . .
H86 H 0.3808(5) 0.4860(5) 0.1481(4) 0.039 Uiso 1 calc R .
C87 C 0.5526(6) 0.6282(6) 0.2731(6) 0.079(4) Uani 1 d . .
H87A H 0.5538(37) 0.6311(27) 0.3221(6) 0.118 Uiso 1 calc R .
H87B H 0.5278(25) 0.6795(7) 0.2554(33) 0.118 Uiso 1 calc R .
H87C H 0.6036(14) 0.6255(24) 0.2560(33) 0.118 Uiso 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'
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'
H H 0.0000 0.0000 '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
N8 Ta1 N7 82.4(2) . . y
N8 Ta1 C7 81.6(3) . . y
N7 Ta1 C7 39.2(3) . . y
N8 Ta1 N1 92.7(2) . . y
N7 Ta1 N1 125.5(2) . . y
C7 Ta1 N1 86.4(3) . . y
N8 Ta1 N2 86.4(2) . . y
N7 Ta1 N2 167.5(3) . . y
C7 Ta1 N2 144.0(3) . . y
N1 Ta1 N2 60.3(2) . . y
N8 Ta1 Cl2 175.2(2) . . y
N7 Ta1 Cl2 93.4(2) . . y
C7 Ta1 Cl2 93.8(2) . . y
N1 Ta1 Cl2 87.9(2) . . y
N2 Ta1 Cl2 98.0(2) . . y
N8 Ta1 Cl1 93.8(2) . . y
N7 Ta1 Cl1 88.9(2) . . y
C7 Ta1 Cl1 128.0(2) . . y
N1 Ta1 Cl1 145.6(2) . . y
N2 Ta1 Cl1 86.4(2) . . y
Cl2 Ta1 Cl1 88.31(8) . . y
N8 Ta1 Ta2 40.4(2) . . y
N7 Ta1 Ta2 46.0(2) . . y
C7 Ta1 Ta2 43.7(3) . . y
N1 Ta1 Ta2 100.7(2) . . y
N2 Ta1 Ta2 124.8(2) . . y
Cl2 Ta1 Ta2 134.90(6) . . y
Cl1 Ta1 Ta2 106.11(6) . . y
N8 Ta2 C7 85.9(3) . . y
N8 Ta2 N7 83.3(2) . . y
C7 Ta2 N7 39.3(3) . . y
N8 Ta2 N4 107.0(2) . . y
C7 Ta2 N4 92.4(3) . . y
N7 Ta2 N4 130.7(2) . . y
N8 Ta2 N3 92.9(2) . . y
C7 Ta2 N3 151.6(3) . . y
N7 Ta2 N3 168.4(2) . . y
N4 Ta2 N3 60.9(2) . . y
N8 Ta2 N5 105.8(2) . . y
C7 Ta2 N5 123.8(3) . . y
N7 Ta2 N5 86.7(2) . . y
N4 Ta2 N5 132.3(2) . . y
N3 Ta2 N5 83.8(2) . . y
N8 Ta2 N6 163.2(2) . . y
C7 Ta2 N6 95.9(3) . . y
N7 Ta2 N6 87.6(2) . . y
N4 Ta2 N6 89.6(2) . . y
N3 Ta2 N6 93.3(2) . . y
N5 Ta2 N6 59.5(2) . . y
N8 Ta2 Ta1 42.8(2) . . y
C7 Ta2 Ta1 45.8(2) . . y
N7 Ta2 Ta1 44.4(2) . . y
N4 Ta2 Ta1 115.3(2) . . y
N3 Ta2 Ta1 134.8(2) . . y
N5 Ta2 Ta1 112.4(2) . . y
N6 Ta2 Ta1 131.6(2) . . y
N2 C1 N1 111.4(8) . . ?
C1 N1 C11 121.5(7) . . ?
C1 N1 Ta1 94.3(5) . . ?
C11 N1 Ta1 143.7(5) . . ?
C1 N2 C21 118.4(7) . . ?
C1 N2 Ta1 93.9(5) . . ?
C21 N2 Ta1 147.4(5) . . ?
N3 C2 N4 114.0(7) . . ?
C2 N3 C31 123.9(7) . . ?
C2 N3 Ta2 92.2(5) . . ?
C31 N3 Ta2 140.2(5) . . ?
N5 C3 N6 112.6(8) . . ?
C2 N4 C41 121.6(7) . . ?
C2 N4 Ta2 92.1(5) . . ?
C41 N4 Ta2 142.7(5) . . ?
C3 N5 C51 122.2(7) . . ?
C3 N5 Ta2 94.5(5) . . ?
C51 N5 Ta2 137.5(5) . . ?
C3 N6 C61 124.7(7) . . ?
C3 N6 Ta2 92.9(5) . . ?
C61 N6 Ta2 142.3(6) . . ?
C7 N7 C71 129.0(7) . . y
C7 N7 Ta1 72.3(4) . . ?
C71 N7 Ta1 140.5(5) . . ?
C7 N7 Ta2 67.1(4) . . ?
C71 N7 Ta2 127.9(5) . . ?
Ta1 N7 Ta2 89.6(2) . . ?
C81 N8 Ta2 134.4(5) . . ?
C81 N8 Ta1 128.8(5) . . ?
Ta2 N8 Ta1 96.8(3) . . ?
H7 C7 N7 117.7(47) . . y
H7 C7 Ta2 141.1(49) . . ?
N7 C7 Ta2 73.6(5) . . ?
H7 C7 Ta1 128.3(49) . . ?
N7 C7 Ta1 68.5(4) . . ?
Ta2 C7 Ta1 90.6(4) . . ?
C12 C11 C16 120.4(8) . . ?
C12 C11 N1 118.2(7) . . ?
C16 C11 N1 121.3(7) . . ?
C13 C12 C11 118.6(8) . . ?
C14 C13 C12 123.0(8) . . ?
C13 C14 C15 116.9(8) . . ?
C13 C14 C17 120.6(9) . . ?
C15 C14 C17 122.5(9) . . ?
C16 C15 C14 122.0(8) . . ?
C15 C16 C11 119.1(8) . . ?
C22 C21 C26 119.4(9) . . ?
C22 C21 N2 122.7(8) . . ?
C26 C21 N2 118.0(8) . . ?
C21 C22 C23 120.3(11) . . ?
C24 C23 C22 122.9(12) . . ?
C23 C24 C25 117.1(11) . . ?
C23 C24 C27 122.9(15) . . ?
C25 C24 C27 120.0(15) . . ?
C24 C25 C26 122.9(12) . . ?
C21 C26 C25 117.3(11) . . ?
C36 C31 C32 118.4(7) . . ?
C36 C31 N3 120.1(7) . . ?
C32 C31 N3 121.3(7) . . ?
C33 C32 C31 120.3(8) . . ?
C32 C33 C34 120.4(8) . . ?
C35 C34 C33 119.4(8) . . ?
C35 C34 C37 122.2(9) . . ?
C33 C34 C37 118.3(9) . . ?
C34 C35 C36 119.7(8) . . ?
C31 C36 C35 121.7(8) . . ?
C42 C41 C46 119.1(8) . . ?
C42 C41 N4 119.1(7) . . ?
C46 C41 N4 121.6(7) . . ?
C41 C42 C43 120.7(8) . . ?
C42 C43 C44 120.6(9) . . ?
C45 C44 C43 118.4(9) . . ?
C45 C44 C47 122.0(10) . . ?
C43 C44 C47 119.5(10) . . ?
C44 C45 C46 121.5(9) . . ?
C45 C46 C41 119.5(9) . . ?
C56 C51 C52 118.4(8) . . ?
C56 C51 N5 117.7(7) . . ?
C52 C51 N5 123.8(8) . . ?
C53 C52 C51 120.9(9) . . ?
C52 C53 C54 121.4(9) . . ?
C55 C54 C53 117.6(8) . . ?
C55 C54 C57 120.7(9) . . ?
C53 C54 C57 121.4(9) . . ?
C54 C55 C56 121.8(8) . . ?
C51 C56 C55 119.8(8) . . ?
C62 C61 C66 116.1(8) . . ?
C62 C61 N6 125.1(8) . . ?
C66 C61 N6 118.7(7) . . ?
C63 C62 C61 121.8(9) . . ?
C62 C63 C64 121.8(8) . . ?
C65 C64 C63 117.1(8) . . ?
C65 C64 C67 121.1(9) . . ?
C63 C64 C67 121.7(9) . . ?
C64 C65 C66 121.3(9) . . ?
C65 C66 C61 121.6(8) . . ?
C72 C71 C76 120.2(8) . . ?
C72 C71 N7 120.1(8) . . ?
C76 C71 N7 119.7(8) . . ?
C71 C72 C73 119.0(9) . . ?
C74 C73 C72 121.1(9) . . ?
C75 C74 C73 118.7(8) . . ?
C75 C74 C77 121.1(10) . . ?
C73 C74 C77 120.2(10) . . ?
C74 C75 C76 120.7(9) . . ?
C75 C76 C71 120.3(9) . . ?
C82 C81 C86 119.3(7) . . ?
C82 C81 N8 121.2(7) . . ?
C86 C81 N8 119.5(7) . . ?
C81 C82 C83 119.1(8) . . ?
C84 C83 C82 123.1(8) . . ?
C83 C84 C85 115.5(8) . . ?
C83 C84 C87 122.5(9) . . ?
C85 C84 C87 122.0(9) . . ?
C86 C85 C84 122.7(8) . . ?
C85 C86 C81 120.1(8) . . ?
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 N8 2.056(6) . y
Ta1 N7 2.101(6) . y
Ta1 C7 2.152(8) . y
Ta1 N1 2.159(6) . y
Ta1 N2 2.169(6) . y
Ta1 Cl2 2.395(2) . y
Ta1 Cl1 2.418(2) . y
Ta1 Ta2 3.0025(6) . y
Ta2 N8 1.959(6) . y
Ta2 C7 2.073(9) . y
Ta2 N7 2.159(6) . y
Ta2 N4 2.175(6) . y
Ta2 N3 2.186(6) . y
Ta2 N5 2.197(6) . y
Ta2 N6 2.230(6) . y
C1 N2 1.315(10) . ?
C1 N1 1.317(10) . ?
N1 C11 1.434(9) . ?
N2 C21 1.437(10) . ?
C2 N3 1.306(10) . ?
C2 N4 1.328(9) . ?
N3 C31 1.407(10) . ?
C3 N5 1.319(10) . ?
C3 N6 1.323(10) . ?
N4 C41 1.415(9) . ?
N5 C51 1.407(10) . ?
N6 C61 1.400(10) . ?
N7 C7 1.43(1) . y
N7 C71 1.443(10) . ?
N8 C81 1.421(9) . ?
C7 H7 0.81(6) . y
C11 C12 1.380(11) . ?
C11 C16 1.385(11) . ?
C12 C13 1.376(11) . ?
C13 C14 1.375(12) . ?
C14 C15 1.388(12) . ?
C14 C17 1.522(11) . ?
C15 C16 1.374(12) . ?
C21 C22 1.365(12) . ?
C21 C26 1.393(13) . ?
C22 C23 1.378(13) . ?
C23 C24 1.34(2) . ?
C24 C25 1.37(2) . ?
C24 C27 1.509(15) . ?
C25 C26 1.413(15) . ?
C31 C36 1.374(11) . ?
C31 C32 1.391(11) . ?
C32 C33 1.378(11) . ?
C33 C34 1.396(11) . ?
C34 C35 1.367(12) . ?
C34 C37 1.520(11) . ?
C35 C36 1.386(11) . ?
C41 C42 1.368(11) . ?
C41 C46 1.400(11) . ?
C42 C43 1.385(12) . ?
C43 C44 1.394(13) . ?
C44 C45 1.367(13) . ?
C44 C47 1.525(12) . ?
C45 C46 1.387(11) . ?
C51 C56 1.375(11) . ?
C51 C52 1.383(11) . ?
C52 C53 1.369(12) . ?
C53 C54 1.382(13) . ?
C54 C55 1.365(12) . ?
C54 C57 1.541(12) . ?
C55 C56 1.396(11) . ?
C61 C62 1.380(11) . ?
C61 C66 1.397(12) . ?
C62 C63 1.377(12) . ?
C63 C64 1.384(13) . ?
C64 C65 1.369(12) . ?
C64 C67 1.497(12) . ?
C65 C66 1.390(11) . ?
C71 C72 1.366(11) . ?
C71 C76 1.375(11) . ?
C72 C73 1.394(11) . ?
C73 C74 1.377(13) . ?
C74 C75 1.372(13) . ?
C74 C77 1.497(11) . ?
C75 C76 1.375(11) . ?
C81 C82 1.373(10) . ?
C81 C86 1.380(10) . ?
C82 C83 1.388(11) . ?
C83 C84 1.385(12) . ?
C84 C85 1.387(12) . ?
C84 C87 1.495(12) . ?
C85 C86 1.371(11) . ?
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
H7 C7 N7 C71 18.6(57) . . . . ?
N8 Ta1 C7 Ta2 16.3(2) . . . . ?
N8 Ta1 N7 Ta2 -19.9(2) . . . . ?
