#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:34:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179336 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/33/4323326.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_4323326
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_structural     ((DPhF)2Ta)2(mu-NPh)(mu-HCNPh)
_chemical_formula_sum            'C72 H62 N10 Ta2'
_chemical_formula_weight         1429.22
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 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                 97.840(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.437(2)
_cell_length_b                   15.5870(10)
_cell_length_c                   20.4010(10)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      20.9
_cell_measurement_theta_min      9.0
_cell_volume                     6123.0(8)
_computing_cell_refinement       MADNES
_computing_data_collection       MADNES
_computing_data_reduction        ABSURD
_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      213(2)
_diffrn_measurement_device       'Nonius FAST'
_diffrn_measurement_method       'frame data from 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5082
_diffrn_reflns_theta_max         25.13
_diffrn_reflns_theta_min         2.51
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.623
_exptl_absorpt_correction_T_max  0.62
_exptl_absorpt_correction_T_min  0.41
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2840
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.923
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.125
_refine_ls_goodness_of_fit_obs   1.161
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         5079
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.139
_refine_ls_restrained_S_obs      1.165
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_obs          0.0571
_refine_ls_shift/esd_max         0.010
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0654P)²+67.9472P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1464
_refine_ls_wR_factor_obs         0.1366
_reflns_number_observed          4259
_reflns_number_total             5082
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9611507_1.cif
_cod_data_source_block           cmpd_1
_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^)+(0.0654P)^2^+67.9472P] 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^)+(0.0654P)^2^+67.9472P] 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               4323326
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -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
Ta Ta 0.18605(2) 0.77516(2) 0.03110(2) 0.0478(2) Uani 1 d . .
N1 N 0.1148(5) 0.7248(5) 0.1007(4) 0.068(2) Uani 1 d . .
N2 N 0.2105(4) 0.7958(5) 0.1372(4) 0.056(2) Uani 1 d . .
N3 N 0.0956(4) 0.7762(5) -0.0430(4) 0.056(2) Uani 1 d . .
N4 N 0.1038(3) 0.8795(4) 0.0310(4) 0.046(2) Uani 1 d . .
N5 N 0.2500 0.8628(5) 0.0000 0.037(2) Uani 1 d S .
N6 N 0.1958(6) 0.6581(9) 0.0216(6) 0.048(3) Uani 0.50 d PU -1
C1 C 0.1519(6) 0.7595(6) 0.1524(5) 0.063(3) Uani 1 d . .
H1 H 0.1391(6) 0.7590(6) 0.1947(5) 0.076 Uiso 1 calc R .
C2 C 0.0646(4) 0.8412(6) -0.0171(4) 0.054(2) Uani 1 d . .
H2 H 0.0193(4) 0.8579(6) -0.0319(4) 0.065 Uiso 1 calc R .
C6 C 0.2500 0.6847(9) 0.0000 0.079(5) Uani 1 d S .
C11 C 0.0595(5) 0.6778(8) 0.1074(6) 0.036(3) Uiso 0.50 d PG 1
C12 C 0.0170(7) 0.7039(8) 0.1531(6) 0.060(5) Uiso 0.50 d PG 1
H12 H 0.0293(10) 0.7510(11) 0.1802(9) 0.072 Uiso 0.50 calc PR 1
C13 C -0.0441(7) 0.6595(11) 0.1584(8) 0.084(7) Uiso 0.50 d PG 1
H13 H -0.0726(9) 0.6770(15) 0.1890(10) 0.100 Uiso 0.50 calc PR 1
C14 C -0.0625(7) 0.5892(11) 0.1180(9) 0.106(9) Uiso 0.50 d PG 1
H14 H -0.1034(8) 0.5595(14) 0.1215(13) 0.127 Uiso 0.50 calc PR 1
C15 C -0.0200(8) 0.5631(9) 0.0722(9) 0.116(10) Uiso 0.50 d PG 1
H15 H -0.0323(12) 0.5160(12) 0.0452(12) 0.140 Uiso 0.50 calc PR 1
C16 C 0.0411(7) 0.6074(9) 0.0669(7) 0.083(7) Uiso 0.50 d PG 1
H16 H 0.0696(10) 0.5900(13) 0.0363(9) 0.099 Uiso 0.50 calc PR 1
C11A C 0.0344(5) 0.7047(9) 0.1010(7) 0.060(5) Uiso 0.50 d PG 2
C12A C -0.0008(7) 0.7274(9) 0.1533(6) 0.052(4) Uiso 0.50 d PG 2
H12A H 0.0213(9) 0.7600(12) 0.1881(7) 0.063 Uiso 0.50 calc PR 2
C13A C -0.0692(7) 0.7012(9) 0.1536(7) 0.071(6) Uiso 0.50 d PG 2
H13A H -0.0927(9) 0.7163(13) 0.1886(8) 0.085 Uiso 0.50 calc PR 2
C14A C -0.1022(5) 0.6523(10) 0.1016(8) 0.092(7) Uiso 0.50 d PG 2
H14A H -0.1479(6) 0.6348(14) 0.1018(11) 0.110 Uiso 0.50 calc PR 2
C15A C -0.0670(7) 0.6297(10) 0.0493(7) 0.090(7) Uiso 0.50 d PG 2
H15A H -0.0891(9) 0.5970(13) 0.0145(9) 0.108 Uiso 0.50 calc PR 2
C16A C 0.0013(7) 0.6559(9) 0.0490(6) 0.066(5) Uiso 0.50 d PG 2
H16A H 0.0249(9) 0.6407(13) 0.0140(8) 0.079 Uiso 0.50 calc PR 2
C21 C 0.2533(5) 0.8319(9) 0.1828(6) 0.042(4) Uiso 0.50 d PG 1
C22 C 0.3225(6) 0.8327(8) 0.1725(5) 0.052(4) Uiso 0.50 d PG 1
H22 H 0.3358(8) 0.8056(12) 0.1356(7) 0.062 Uiso 0.50 calc PR 1
C23 C 0.3719(4) 0.8739(9) 0.2174(6) 0.055(4) Uiso 0.50 d PG 1
H23 H 0.4182(5) 0.8744(13) 0.2105(9) 0.066 Uiso 0.50 calc PR 1
C24 C 0.3520(5) 0.9143(8) 0.2726(6) 0.060(5) Uiso 0.50 d PG 1
H24 H 0.3850(7) 0.9418(12) 0.3026(8) 0.072 Uiso 0.50 calc PR 1
C25 C 0.2828(6) 0.9135(9) 0.2829(6) 0.058(5) Uiso 0.50 d PG 1
H25 H 0.2695(9) 0.9405(12) 0.3198(7) 0.069 Uiso 0.50 calc PR 1
C26 C 0.2334(5) 0.8723(10) 0.2380(7) 0.057(6) Uiso 0.50 d PG 1
H26 H 0.1871(5) 0.8717(14) 0.2449(9) 0.068 Uiso 0.50 calc PR 1
C21A C 0.2544(5) 0.8536(9) 0.1883(7) 0.048(5) Uiso 0.50 d PG 2
C22A C 0.3244(5) 0.8673(8) 0.1846(5) 0.044(4) Uiso 0.50 d PG 2
H22A H 0.3446(8) 0.8443(11) 0.1497(7) 0.053 Uiso 0.50 calc PR 2
C23A C 0.3643(4) 0.9153(8) 0.2331(6) 0.048(4) Uiso 0.50 d PG 2
H23A H 0.4112(5) 0.9245(12) 0.2307(9) 0.057 Uiso 0.50 calc PR 2
C24A C 0.3341(6) 0.9496(9) 0.2853(6) 0.060(5) Uiso 0.50 d PG 2
H24A H 0.3608(9) 0.9818(12) 0.3178(7) 0.073 Uiso 0.50 calc PR 2
C25A C 0.2641(7) 0.9359(10) 0.2889(6) 0.080(7) Uiso 0.50 d PG 2
H25A H 0.2439(9) 0.9589(14) 0.3238(8) 0.096 Uiso 0.50 calc PR 2
C26A C 0.2242(5) 0.8879(11) 0.2404(8) 0.063(7) Uiso 0.50 d PG 2
H26A H 0.1774(5) 0.8787(15) 0.2428(11) 0.075 Uiso 0.50 calc PR 2
C31 C 0.0682(6) 0.7127(8) -0.0897(6) 0.043(4) Uiso 0.50 d PG 1
C32 C 0.0038(7) 0.7304(7) -0.1258(7) 0.059(5) Uiso 0.50 d PG 1
H32 H -0.0207(9) 0.7790(9) -0.1162(10) 0.070 Uiso 0.50 calc PR 1
C33 C -0.0238(6) 0.6756(8) -0.1764(7) 0.061(5) Uiso 0.50 d PG 1
H33 H -0.0668(7) 0.6875(12) -0.2006(9) 0.073 Uiso 0.50 calc PR 1
C34 C 0.0129(7) 0.6030(8) -0.1908(6) 0.063(5) Uiso 0.50 d PG 1
H34 H -0.0056(10) 0.5663(11) -0.2247(8) 0.076 Uiso 0.50 calc PR 1
C35 C 0.0772(7) 0.5853(8) -0.1547(8) 0.085(7) Uiso 0.50 d PG 1
H35 H 0.1018(9) 0.5367(10) -0.1644(11) 0.102 Uiso 0.50 calc PR 1
C36 C 0.1049(5) 0.6401(9) -0.1041(7) 0.072(6) Uiso 0.50 d PG 1
H36 H 0.1479(7) 0.6282(12) -0.0799(10) 0.086 Uiso 0.50 calc PR 1
C31A C 0.0554(6) 0.7347(8) -0.0987(6) 0.044(4) Uiso 0.50 d PG 2
C32A C -0.0157(6) 0.7431(9) -0.1178(7) 0.070(6) Uiso 0.50 d PG 2
H32A H -0.0410(8) 0.7826(12) -0.0967(10) 0.084 Uiso 0.50 calc PR 2
C33A C -0.0490(5) 0.6924(10) -0.1686(8) 0.081(7) Uiso 0.50 d PG 2
H33A H -0.0966(6) 0.6980(14) -0.1813(11) 0.097 Uiso 0.50 calc PR 2
C34A C -0.0113(7) 0.6333(9) -0.2002(6) 0.064(5) Uiso 0.50 d PG 2
H34A H -0.0336(9) 0.5994(13) -0.2341(8) 0.077 Uiso 0.50 calc PR 2
C35A C 0.0598(7) 0.6249(8) -0.1811(7) 0.075(6) Uiso 0.50 d PG 2
H35A H 0.0851(9) 0.5854(12) -0.2022(10) 0.090 Uiso 0.50 calc PR 2
C36A C 0.0932(5) 0.6756(9) -0.1303(6) 0.057(4) Uiso 0.50 d PG 2
H36A H 0.1407(5) 0.6700(13) -0.1176(9) 0.069 Uiso 0.50 calc PR 2
C41 C 0.0775(4) 0.9361(5) 0.0756(4) 0.044(2) Uani 1 d . .
C42 C 0.1244(5) 0.9922(6) 0.1102(5) 0.062(3) Uani 1 d . .
H42 H 0.1700(5) 0.9938(6) 0.1012(5) 0.075 Uiso 1 calc R .
C43 C 0.1040(6) 1.0461(7) 0.1583(6) 0.076(3) Uani 1 d . .
H43 H 0.1362(6) 1.0824(7) 0.1821(6) 0.091 Uiso 1 calc R .
C44 C 0.0371(5) 1.0456(7) 0.1704(5) 0.068(3) Uani 1 d . .
H44 H 0.0231(5) 1.0814(7) 0.2026(5) 0.081 Uiso 1 calc R .
C45 C -0.0095(5) 0.9921(7) 0.1350(5) 0.064(3) Uani 1 d . .
H45 H -0.0557(5) 0.9932(7) 0.1423(5) 0.076 Uiso 1 calc R .
C46 C 0.0104(4) 0.9366(6) 0.0886(5) 0.056(2) Uani 1 d . .
H46 H -0.0219(4) 0.8992(6) 0.0661(5) 0.067 Uiso 1 calc R .
C51 C 0.2500 0.9528(7) 0.0000 0.045(3) Uani 1 d S .
C52 C 0.1984(5) 0.9986(6) -0.0404(5) 0.060(3) Uani 1 d . .
H52 H 0.1641(5) 0.9694(6) -0.0679(5) 0.072 Uiso 1 calc R .
C53 C 0.1989(7) 1.0874(7) -0.0393(7) 0.088(4) Uani 1 d . .
H53 H 0.1641(7) 1.1174(7) -0.0657(7) 0.105 Uiso 1 calc R .
C54 C 0.2500 1.1323(10) 0.0000 0.100(6) Uani 1 d S .
H54 H 0.2500 1.1919(10) 0.0000 0.120 Uiso 1 calc SR .
C61 C 0.1956(7) 0.5549(6) 0.0219(7) 0.050(4) Uani 0.50 d PG -1
C62 C 0.2395(9) 0.5017(8) -0.0081(11) 0.077(9) Uani 0.50 d PG -1
H62 H 0.2734(13) 0.5253(11) -0.0306(16) 0.093 Uiso 0.50 calc PR -1
C63 C 0.2327(11) 0.4131(8) -0.0044(13) 0.095(13) Uani 0.50 d PG -1
H63 H 0.2620(15) 0.3775(10) -0.0245(18) 0.114 Uiso 0.50 calc PR -1
C64 C 0.1820(10) 0.3778(6) 0.0293(10) 0.120(13) Uani 0.50 d PG -1
H64 H 0.1774(14) 0.3185(6) 0.0318(13) 0.144 Uiso 0.50 calc PR -1
C65 C 0.1381(9) 0.4310(8) 0.0593(9) 0.102(9) Uani 0.50 d PG -1
H65 H 0.1042(13) 0.4073(12) 0.0819(13) 0.123 Uiso 0.50 calc PR -1
C66 C 0.1449(8) 0.5195(8) 0.0556(7) 0.083(7) Uani 0.50 d PG -1
H66 H 0.1156(12) 0.5551(11) 0.0757(12) 0.100 Uiso 0.50 calc PR -1
C100 C -0.2066(31) 0.6205(41) -0.2917(30) 0.208(22) Uiso 0.50 d P .
C101 C -0.2304(12) 0.6840(18) -0.2762(15) 0.158(8) Uiso 1 d . .
C102 C -0.2384(15) 0.6749(20) -0.2084(18) 0.203(11) Uiso 1 d . .
C103 C -0.2411(16) 0.7452(23) -0.3164(17) 0.195(11) Uiso 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'
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
N6 Ta N5 124.2(4) . . y
N6 Ta C6 37.7(5) . . y
N5 Ta C6 86.7(3) . . y
N6 Ta N3 91.1(4) . . y
N5 Ta N3 104.7(2) . . y
C6 Ta N3 105.1(2) . . y
N6 Ta N2 103.8(4) . . y
N5 Ta N2 98.8(2) . . y
C6 Ta N2 110.6(2) . . y
N3 Ta N2 137.9(3) . . y
N6 Ta N1 78.6(5) . . y
N5 Ta N1 153.6(3) . . y
C6 Ta N1 114.1(4) . . y
N3 Ta N1 86.1(3) . . y
N2 Ta N1 59.6(3) . . y
N6 Ta N4 141.8(4) . . y
N5 Ta N4 88.7(2) . . y
C6 Ta N4 161.9(2) . . y
N3 Ta N4 59.3(3) . . y
N2 Ta N4 87.3(3) . . y
N1 Ta N4 76.0(3) . . y
N6 Ta C2 116.4(4) . . y
N5 Ta C2 100.2(2) . . y
C6 Ta C2 134.9(2) . . y
N3 Ta C2 29.9(3) . . y
N2 Ta C2 112.1(3) . . y
N1 Ta C2 77.1(3) . . y
N4 Ta C2 29.6(3) . . y
N6 Ta C1 92.8(5) . . y
N5 Ta C1 126.9(2) . . y
C6 Ta C1 117.8(3) . . y
N3 Ta C1 111.7(3) . . y
N2 Ta C1 30.3(3) . . y
N1 Ta C1 29.5(3) . . y
N4 Ta C1 78.6(3) . . y
C2 Ta C1 93.4(3) . . y
N6 Ta Ta 81.4(4) . 2 y
N5 Ta Ta 42.9(2) . 2 y
C6 Ta Ta 43.8(3) . 2 y
N3 Ta Ta 110.7(2) . 2 y
N2 Ta Ta 110.3(2) . 2 y
N1 Ta Ta 154.1(3) . 2 y
N4 Ta Ta 129.3(2) . 2 y
C2 Ta Ta 127.2(2) . 2 y
C1 Ta Ta 137.3(2) . 2 y
C1 N1 C11 120.7(9) . . ?
C1 N1 C11A 120.6(9) . . ?
C1 N1 Ta 92.6(6) . . ?
C11 N1 Ta 146.6(8) . . ?
C11A N1 Ta 139.2(7) . . ?
C21 N2 C1 120.0(10) . . ?
C1 N2 C21A 119.8(9) . . ?
C21 N2 Ta 144.5(8) . . ?
C1 N2 Ta 95.2(7) . . ?
C21A N2 Ta 141.6(7) . . ?
C2 N3 C31 130.5(8) . . ?
C2 N3 C31A 115.6(8) . . ?
C2 N3 Ta 95.6(5) . . ?
C31 N3 Ta 131.1(7) . . ?
C31A N3 Ta 148.3(7) . . ?
C2 N4 C41 123.0(7) . . ?
C2 N4 Ta 90.7(5) . . ?
C41 N4 Ta 139.5(5) . . ?
C51 N5 Ta 132.9(2) . 2 ?
C51 N5 Ta 132.9(2) . . ?
Ta N5 Ta 94.2(4) 2 . ?
C6 N6 C61 109.3(14) . . y
C6 N6 Ta 79.4(9) . . y
C61 N6 Ta 170.8(11) . . y
N1 C1 N2 112.1(9) . . ?
N1 C1 Ta 57.9(5) . . ?
N2 C1 Ta 54.5(5) . . ?
N4 C2 N3 113.6(8) . . ?
N4 C2 Ta 59.7(5) . . ?
N3 C2 Ta 54.5(5) . . ?
N6 C6 N6 141.8(19) 2 . y
N6 C6 Ta 63.0(8) 2 2 y
N6 C6 Ta 155.1(12) . 2 y
N6 C6 Ta 155.1(12) 2 . y
N6 C6 Ta 63.0(8) . . y
Ta C6 Ta 92.4(6) 2 . y
N1 C11 C12 118.3(9) . . ?
N1 C11 C16 121.5(9) . . ?
C12 C11 C16 120.0 . . ?
C13 C12 C11 120.0 . . ?
C12 C13 C14 120.0 . . ?
C13 C14 C15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C15 C16 C11 120.0 . . ?
C12A C11A C16A 120.0 . . ?
C12A C11A N1 122.6(8) . . ?
C16A C11A N1 117.1(8) . . ?
C11A C12A C13A 120.0 . . ?
C14A C13A C12A 120.0 . . ?
C13A C14A C15A 120.0 . . ?
C16A C15A C14A 120.0 . . ?
C15A C16A C11A 120.0 . . ?
N2 C21 C22 115.9(9) . . ?
N2 C21 C26 124.0(9) . . ?
C22 C21 C26 120.0 . . ?
C21 C22 C23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C23 C24 C25 120.0 . . ?
C24 C25 C26 120.0 . . ?
C25 C26 C21 120.0 . . ?
C22A C21A C26A 120.0 . . ?
C22A C21A N2 120.6(8) . . ?
C26A C21A N2 119.3(8) . . ?
C23A C22A C21A 120.0 . . ?
C22A C23A C24A 120.0 . . ?
C25A C24A C23A 120.0 . . ?
C24A C25A C26A 120.0 . . ?
C25A C26A C21A 120.0 . . ?
C32 C31 C36 120.0 . . ?
C32 C31 N3 116.3(9) . . ?
C36 C31 N3 123.5(9) . . ?
C31 C32 C33 120.0 . . ?
C32 C33 C34 120.0 . . ?
C33 C34 C35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C35 C36 C31 120.0 . . ?
C32A C31A C36A 120.0 . . ?
C32A C31A N3 126.1(8) . . ?
C36A C31A N3 113.6(9) . . ?
C31A C32A C33A 120.0 . . ?
C34A C33A C32A 120.0 . . ?
C33A C34A C35A 120.0 . . ?
C36A C35A C34A 120.0 . . ?
C35A C36A C31A 120.0 . . ?
C46 C41 C42 118.4(8) . . ?
C46 C41 N4 124.7(8) . . ?
C42 C41 N4 116.9(7) . . ?
C41 C42 C43 120.7(9) . . ?
C44 C43 C42 119.9(10) . . ?
C43 C44 C45 119.4(10) . . ?
C44 C45 C46 121.3(9) . . ?
C41 C46 C45 120.2(9) . . ?
N5 C51 C52 120.6(6) . 2 ?
N5 C51 C52 120.6(6) . . ?
C52 C51 C52 118.8(11) 2 . ?
C53 C52 C51 119.8(10) . . ?
C54 C53 C52 121.3(12) . . ?
C53 C54 C53 119.0(14) 2 . ?
C62 C61 C66 120.0 . . ?
C62 C61 N6 126.4(9) . . ?
C66 C61 N6 113.6(9) . . ?
C63 C62 C61 120.0 . . ?
C62 C63 C64 120.0 . . ?
C63 C64 C65 120.0 . . ?
C66 C65 C64 120.0 . . ?
C65 C66 C61 120.0 . . ?
C100 C101 C103 120.5(48) . . ?
C100 C101 C102 106.4(44) . . ?
C103 C101 C102 133.0(31) . . ?
C101 C102 C103 109.4(27) . 7_464 ?
C101 C103 C102 117.5(34) . 7_464 ?
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
Ta Ta 2.9411(7) 2 y
Ta N1 2.255(8) . y
Ta N2 2.175(8) . y
Ta N3 2.157(8) . y
Ta N4 2.280(7) . y
Ta N5 2.008(6) . y
Ta N6 1.847(15) . y
Ta C1 2.659(10) . y
Ta C2 2.639(9) . y
Ta C6 2.037(10) . y
N1 C1 1.310(13) . ?
N1 C11 1.323(12) . ?
N1 C11A 1.595(13) . ?
N2 C21 1.290(12) . ?
N2 C1 1.346(12) . ?
N2 C21A 1.544(12) . ?
N3 C2 1.323(11) . ?
N3 C31 1.426(11) . ?
N3 C31A 1.442(12) . ?
N4 C2 1.303(11) . ?
N4 C41 1.412(10) . ?
N5 C51 1.402(13) . ?
N5 Ta 2.008(6) 2 ?
N6 C6 1.266(13) . ?
N6 C61 1.61(2) . ?
C6 N6 1.266(13) 2 ?
C6 Ta 2.037(10) 2 ?
C11 C12 1.39 . ?
C11 C16 1.39 . ?
C12 C13 1.39 . ?
C13 C14 1.39 . ?
C14 C15 1.39 . ?
C15 C16 1.39 . ?
C11A C12A 1.39 . ?
C11A C16A 1.39 . ?
C12A C13A 1.39 . ?
C13A C14A 1.39 . ?
C14A C15A 1.39 . ?
C15A C16A 1.39 . ?
C21 C22 1.39 . ?
C21 C26 1.39 . ?
C22 C23 1.39 . ?
C23 C24 1.39 . ?
C24 C25 1.39 . ?
C25 C26 1.39 . ?
C21A C22A 1.39 . ?
C21A C26A 1.39 . ?
C22A C23A 1.39 . ?
C23A C24A 1.39 . ?
C24A C25A 1.39 . ?
C25A C26A 1.39 . ?
C31 C32 1.39 . ?
C31 C36 1.39 . ?
C32 C33 1.39 . ?
C33 C34 1.39 . ?
C34 C35 1.39 . ?
C35 C36 1.39 . ?
C31A C32A 1.39 . ?
C31A C36A 1.39 . ?
C32A C33A 1.39 . ?
C33A C34A 1.39 . ?
C34A C35A 1.39 . ?
C35A C36A 1.39 . ?
C41 C46 1.366(12) . ?
C41 C42 1.385(12) . ?
C42 C43 1.390(13) . ?
C43 C44 1.357(14) . ?
C44 C45 1.363(14) . ?
C45 C46 1.377(13) . ?
C51 C52 1.404(10) 2 ?
C51 C52 1.404(10) . ?
C52 C53 1.384(13) . ?
C53 C54 1.379(15) . ?
C54 C53 1.379(15) 2 ?
C61 C62 1.39 . ?
C61 C66 1.39 . ?
C62 C63 1.39 . ?
C63 C64 1.39 . ?
C64 C65 1.39 . ?
C65 C66 1.39 . ?
C100 C101 1.16(6) . ?
C101 C103 1.26(3) . ?
C101 C102 1.42(4) . ?
C102 C103 1.42(4) 7_464 ?
C103 C102 1.42(4) 7_464 ?
