#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:34:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179336 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/33/4323327.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_4323327
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         'Ta2N10C75H74, 1.5(C6H14)'
_chemical_formula_structural
'Ta2(MePhNC(H)NPhMe)4(mu-NPhMe)(mu-CNPhMe), 1.5(C6H14)'
_chemical_formula_sum            'C84 H95 N10 Ta2'
_chemical_formula_weight         1606.60
_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
_cell_angle_alpha                98.98(1)
_cell_angle_beta                 104.07(1)
_cell_angle_gamma                109.59(1)
_cell_formula_units_Z            2
_cell_length_a                   13.990(2)
_cell_length_b                   15.841(1)
_cell_length_c                   19.442(4)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      40.1
_cell_measurement_theta_min      9.1
_cell_volume                     3802.1(11)
_computing_cell_refinement       MADNES
_computing_data_collection       MADNES
_computing_data_reduction        PROCOR
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_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  0.074
_diffrn_reflns_av_sigmaI/netI    0.0676
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7074
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.31
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.926
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_correction_T_min  0.547
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1630
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.066
_refine_ls_goodness_of_fit_obs   1.117
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     832
_refine_ls_number_reflns         6987
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.140
_refine_ls_restrained_S_obs      1.117
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_obs          0.0400
_refine_ls_shift/esd_max         -0.029
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0592P)²+7.4786P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1215
_refine_ls_wR_factor_obs         0.1056
_reflns_number_observed          5727
_reflns_number_total             7074
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9611507_2.cif
_cod_data_source_block           cmpd_2
_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^)+(0.0592P)^2^+7.4786P] 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^)+(0.0592P)^2^+7.4786P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3802.1(1)
_cod_database_code               4323327
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ta1 Ta 0.27755(2) 0.26949(2) 0.250153(14) 0.02535(15) Uani 1 d . .
Ta2 Ta 0.31957(2) 0.13056(2) 0.307409(14) 0.02532(15) Uani 1 d . .
N1 N 0.4722(4) 0.2435(4) 0.3798(3) 0.0284(13) Uani 1 d . .
N2 N 0.4398(4) 0.3592(4) 0.3253(3) 0.0289(13) Uani 1 d . .
N3 N 0.1546(5) 0.0420(4) 0.2353(3) 0.0319(14) Uani 1 d . .
N4 N 0.1269(5) 0.1606(4) 0.1824(3) 0.0324(14) Uani 1 d . .
N5 N 0.2502(4) 0.2153(4) 0.3332(3) 0.0265(13) Uani 1 d . .
N6 N 0.3637(4) 0.2279(4) 0.1795(3) 0.0338(14) Uani 1 d . .
N7 N 0.2497(5) 0.3660(4) 0.1825(3) 0.0338(14) Uani 1 d . .
N8 N 0.2248(5) 0.3805(4) 0.2914(3) 0.0330(14) Uani 1 d . .
N9 N 0.3050(5) 0.0509(4) 0.3994(3) 0.0329(14) Uani 1 d . .
N10 N 0.3671(5) 0.0118(4) 0.3086(3) 0.0352(14) Uani 1 d . .
C1 C 0.4980(6) 0.3280(5) 0.3716(4) 0.031(2) Uani 1 d . .
H1A H 0.5656(6) 0.3717(5) 0.4020(4) 0.038 Uiso 1 calc R .
C2 C 0.0953(6) 0.0736(5) 0.1910(4) 0.032(2) Uani 1 d . .
H2A H 0.0253(6) 0.0321(5) 0.1632(4) 0.038 Uiso 1 calc R .
C3 C 0.2328(6) 0.4152(5) 0.2347(5) 0.045(2) Uani 1 d . .
H3A H 0.2267(6) 0.4720(5) 0.2322(5) 0.054 Uiso 1 calc R .
C4 C 0.3520(5) -0.0021(5) 0.3706(3) 0.024(2) Uani 1 d . .
H4A H 0.3718(5) -0.0448(5) 0.3930(3) 0.029 Uiso 1 calc R .
C6 C 0.3528(5) 0.1750(4) 0.2246(4) 0.0266(15) Uani 1 d . .
C11 C 0.5493(5) 0.2364(5) 0.4414(4) 0.029(2) Uani 1 d . .
C12 C 0.5730(5) 0.2900(5) 0.5107(4) 0.030(2) Uani 1 d . .
H12A H 0.5347(5) 0.3270(5) 0.5194(4) 0.036 Uiso 1 calc R .
C13 C 0.6541(6) 0.2889(5) 0.5678(4) 0.041(2) Uani 1 d . .
H13A H 0.6711(6) 0.3270(5) 0.6149(4) 0.049 Uiso 1 calc R .
C14 C 0.7105(5) 0.2342(5) 0.5580(4) 0.037(2) Uani 1 d . .
C15 C 0.6796(6) 0.1750(5) 0.4873(4) 0.039(2) Uani 1 d . .
H15A H 0.7140(6) 0.1344(5) 0.4792(4) 0.046 Uiso 1 calc R .
C16 C 0.6001(5) 0.1759(5) 0.4299(4) 0.033(2) Uani 1 d . .
H16A H 0.5801(5) 0.1358(5) 0.3832(4) 0.039 Uiso 1 calc R .
C17 C 0.8051(6) 0.2393(6) 0.6188(5) 0.053(2) Uani 1 d . .
H17A H 0.8337(6) 0.1955(6) 0.6010(5) 0.080 Uiso 1 calc R .
H17B H 0.7821(6) 0.2241(6) 0.6601(5) 0.080 Uiso 1 calc R .
H17C H 0.8600(6) 0.3016(6) 0.6343(5) 0.080 Uiso 1 calc R .
C21 C 0.4962(6) 0.4506(5) 0.3182(4) 0.031(2) Uani 1 d . .
C22 C 0.5647(6) 0.4606(6) 0.2765(5) 0.048(2) Uani 1 d . .
H22A H 0.5757(6) 0.4089(6) 0.2547(5) 0.058 Uiso 1 calc R .
C23 C 0.6173(7) 0.5477(6) 0.2670(5) 0.054(2) Uani 1 d . .
H23A H 0.6637(7) 0.5540(6) 0.2386(5) 0.065 Uiso 1 calc R .
C24 C 0.6025(6) 0.6253(5) 0.2986(4) 0.039(2) Uani 1 d . .
C25 C 0.5337(6) 0.6134(5) 0.3394(5) 0.044(2) Uani 1 d . .
H25A H 0.5217(6) 0.6649(5) 0.3607(5) 0.053 Uiso 1 calc R .
C26 C 0.4813(6) 0.5272(5) 0.3498(4) 0.042(2) Uani 1 d . .
H26A H 0.4356(6) 0.5212(5) 0.3786(4) 0.050 Uiso 1 calc R .
C27 C 0.6575(7) 0.7186(6) 0.2858(5) 0.058(2) Uani 1 d . .
H27A H 0.7026(7) 0.7132(6) 0.2560(5) 0.086 Uiso 1 calc R .
H27B H 0.7011(7) 0.7633(6) 0.3327(5) 0.086 Uiso 1 calc R .
H27C H 0.6041(7) 0.7393(6) 0.2607(5) 0.086 Uiso 1 calc R .
C31 C 0.0944(5) -0.0508(5) 0.2397(4) 0.033(2) Uani 1 d . .
C32 C 0.1179(6) -0.1242(5) 0.2121(4) 0.039(2) Uani 1 d . .
H32A H 0.1728(6) -0.1150(5) 0.1908(4) 0.047 Uiso 1 calc R .
C33 C 0.0588(7) -0.2123(6) 0.2165(5) 0.048(2) Uani 1 d . .
H33A H 0.0748(7) -0.2624(6) 0.1977(5) 0.058 Uiso 1 calc R .
C34 C -0.0224(6) -0.2287(6) 0.2474(5) 0.049(2) Uani 1 d . .
C35 C -0.0418(6) -0.1535(6) 0.2768(5) 0.051(2) Uani 1 d . .
H35A H -0.0950(6) -0.1626(6) 0.2998(5) 0.062 Uiso 1 calc R .
C36 C 0.0157(6) -0.0638(5) 0.2732(5) 0.044(2) Uani 1 d . .
H36A H 0.0011(6) -0.0133(5) 0.2933(5) 0.052 Uiso 1 calc R .
C37 C -0.0855(8) -0.3245(6) 0.2512(6) 0.070(3) Uani 1 d . .
H37A H -0.1386(8) -0.3222(6) 0.2747(6) 0.104 Uiso 1 calc R .
H37B H -0.0377(8) -0.3481(6) 0.2793(6) 0.104 Uiso 1 calc R .
H37C H -0.1210(8) -0.3651(6) 0.2019(6) 0.104 Uiso 1 calc R .
C41 C 0.0477(6) 0.1713(5) 0.1241(4) 0.036(2) Uani 1 d . .
C42 C 0.0249(6) 0.1264(5) 0.0518(4) 0.036(2) Uani 1 d . .
H42A H 0.0601(6) 0.0878(5) 0.0397(4) 0.043 Uiso 1 calc R .
C43 C -0.0499(6) 0.1384(6) -0.0027(4) 0.048(2) Uani 1 d . .
H43A H -0.0647(6) 0.1078(6) -0.0519(4) 0.058 Uiso 1 calc R .
C44 C -0.1030(6) 0.1937(6) 0.0132(4) 0.046(2) Uani 1 d . .
C45 C -0.0780(6) 0.2392(6) 0.0855(5) 0.047(2) Uani 1 d . .
H45A H -0.1128(6) 0.2782(6) 0.0975(5) 0.057 Uiso 1 calc R .
C46 C -0.0022(6) 0.2286(6) 0.1415(4) 0.039(2) Uani 1 d . .
H46A H 0.0143(6) 0.2605(6) 0.1906(4) 0.047 Uiso 1 calc R .
C47 C -0.1903(8) 0.2045(7) -0.0464(5) 0.070(3) Uani 1 d . .
H47A H -0.2175(8) 0.2465(7) -0.0239(5) 0.104 Uiso 1 calc R .
H47B H -0.2482(8) 0.1444(7) -0.0705(5) 0.104 Uiso 1 calc R .
H47C H -0.1600(8) 0.2294(7) -0.0824(5) 0.104 Uiso 1 calc R .
C51 C 0.1922(5) 0.2211(5) 0.3820(4) 0.0282(15) Uani 1 d . .
C52 C 0.2367(7) 0.2353(6) 0.4569(4) 0.042(2) Uani 1 d . .
H52A H 0.3069(7) 0.2386(6) 0.4752(4) 0.051 Uiso 1 calc R .
C53 C 0.1817(7) 0.2448(6) 0.5052(4) 0.052(2) Uani 1 d . .
H53A H 0.2149(7) 0.2559(6) 0.5558(4) 0.063 Uiso 1 calc R .
C54 C 0.0769(8) 0.2381(6) 0.4793(5) 0.059(2) Uani 1 d . .
C55 C 0.0302(7) 0.2205(6) 0.4054(5) 0.050(2) Uani 1 d . .
H55A H -0.0410(7) 0.2146(6) 0.3872(5) 0.060 Uiso 1 calc R .
C56 C 0.0864(6) 0.2113(5) 0.3566(4) 0.040(2) Uani 1 d . .
H56A H 0.0523(6) 0.1983(5) 0.3059(4) 0.048 Uiso 1 calc R .
C57 C 0.0153(10) 0.2499(9) 0.5320(6) 0.087(3) Uani 1 d . .
H57A H 0.0603(10) 0.2617(9) 0.5820(6) 0.130 Uiso 1 calc R .
H57B H -0.0481(10) 0.1937(9) 0.5205(6) 0.130 Uiso 1 calc R .
H57C H -0.0056(10) 0.3017(9) 0.5272(6) 0.130 Uiso 1 calc R .
C61 C 0.3345(6) 0.1901(5) 0.1026(4) 0.036(2) Uani 1 d . .
C62 C 0.2831(7) 0.0954(7) 0.0707(5) 0.057(2) Uani 1 d . .
H62A H 0.2654(7) 0.0548(7) 0.1004(5) 0.069 Uiso 1 calc R .
C63 C 0.2573(7) 0.0595(7) -0.0044(4) 0.059(2) Uani 1 d . .
H63A H 0.2239(7) -0.0051(7) -0.0247(4) 0.071 Uiso 1 calc R .
C64 C 0.2798(7) 0.1166(7) -0.0490(4) 0.054(2) Uani 1 d . .
C65 C 0.3302(8) 0.2094(8) -0.0179(5) 0.062(3) Uani 1 d . .
H65A H 0.3456(8) 0.2495(8) -0.0481(5) 0.075 Uiso 1 calc R .
C66 C 0.3602(7) 0.2475(7) 0.0584(5) 0.054(2) Uani 1 d . .
H66A H 0.3976(7) 0.3118(7) 0.0787(5) 0.065 Uiso 1 calc R .
C67 C 0.2458(10) 0.0767(10) -0.1326(5) 0.094(4) Uani 1 d . .
H67A H 0.2112(10) 0.0096(10) -0.1446(5) 0.140 Uiso 1 calc R .
H67B H 0.3085(10) 0.0938(10) -0.1487(5) 0.140 Uiso 1 calc R .
H67C H 0.1964(10) 0.1015(10) -0.1572(5) 0.140 Uiso 1 calc R .
C71 C 0.2700(6) 0.4001(5) 0.1215(4) 0.038(2) Uani 1 d . .
C72 C 0.3577(7) 0.4795(6) 0.1318(5) 0.052(2) Uani 1 d . .
H72A H 0.4037(7) 0.5124(6) 0.1797(5) 0.063 Uiso 1 calc R .
C73 C 0.3792(8) 0.5117(6) 0.0725(5) 0.062(2) Uani 1 d . .
H73A H 0.4400(8) 0.5655(6) 0.0804(5) 0.074 Uiso 1 calc R .
C74 C 0.3116(8) 0.4651(7) 0.0020(5) 0.058(2) Uani 1 d . .
C75 C 0.2204(8) 0.3876(7) -0.0075(5) 0.063(3) Uani 1 d . .
H75A H 0.1718(8) 0.3561(7) -0.0548(5) 0.076 Uiso 1 calc R .
C76 C 0.2011(7) 0.3571(6) 0.0522(5) 0.053(2) Uani 1 d . .
H76A H 0.1386(7) 0.3050(6) 0.0449(5) 0.063 Uiso 1 calc R .
C77 C 0.3367(11) 0.5002(10) -0.0625(7) 0.106(4) Uani 1 d . .
H77A H 0.2818(11) 0.4599(10) -0.1079(7) 0.159 Uiso 1 calc R .
H77B H 0.4057(11) 0.5004(10) -0.0638(7) 0.159 Uiso 1 calc R .
H77C H 0.3388(11) 0.5628(10) -0.0571(7) 0.159 Uiso 1 calc R .
C81 C 0.2044(6) 0.4269(5) 0.3508(4) 0.040(2) Uani 1 d . .
C82 C 0.1272(7) 0.4630(6) 0.3401(6) 0.056(2) Uani 1 d . .
H82A H 0.0855(7) 0.4565(6) 0.2922(6) 0.068 Uiso 1 calc R .
C83 C 0.1108(8) 0.5097(6) 0.4010(6) 0.066(3) Uani 1 d . .
H83A H 0.0598(8) 0.5366(6) 0.3936(6) 0.079 Uiso 1 calc R .
C84 C 0.1671(9) 0.5165(7) 0.4696(6) 0.070(3) Uani 1 d . .
C85 C 0.2411(8) 0.4782(6) 0.4808(5) 0.060(2) Uani 1 d . .
H85A H 0.2796(8) 0.4822(6) 0.5290(5) 0.072 Uiso 1 calc R .
C86 C 0.2604(7) 0.4334(5) 0.4222(4) 0.047(2) Uani 1 d . .
H86A H 0.3119(7) 0.4071(5) 0.4307(4) 0.056 Uiso 1 calc R .
C87 C 0.1514(11) 0.5724(8) 0.5354(7) 0.104(5) Uani 1 d . .
H87A H 0.1976(11) 0.5705(8) 0.5808(7) 0.156 Uiso 1 calc R .
H87B H 0.0774(11) 0.5454(8) 0.5340(7) 0.156 Uiso 1 calc R .
H87C H 0.1694(11) 0.6362(8) 0.5328(7) 0.156 Uiso 1 calc R .
C91 C 0.2905(6) 0.0461(5) 0.4683(4) 0.035(2) Uani 1 d . .
C92 C 0.1882(6) 0.0173(6) 0.4736(4) 0.048(2) Uani 1 d . .
H92A H 0.1292(6) 0.0034(6) 0.4319(4) 0.057 Uiso 1 calc R .
C93 C 0.1731(7) 0.0091(5) 0.5409(4) 0.049(2) Uani 1 d . .
H93A H 0.1031(7) -0.0108(5) 0.5435(4) 0.058 Uiso 1 calc R .
C94 C 0.2562(7) 0.0286(5) 0.6035(4) 0.046(2) Uani 1 d . .
C95 C 0.3567(7) 0.0589(5) 0.5971(4) 0.044(2) Uani 1 d . .
H95A H 0.4156(7) 0.0743(5) 0.6392(4) 0.053 Uiso 1 calc R .
C96 C 0.3757(6) 0.0677(5) 0.5312(4) 0.040(2) Uani 1 d . .
H96A H 0.4460(6) 0.0883(5) 0.5292(4) 0.048 Uiso 1 calc R .
C97 C 0.2375(9) 0.0186(7) 0.6749(5) 0.069(3) Uani 1 d . .
H97A H 0.1613(9) -0.0036(7) 0.6679(5) 0.104 Uiso 1 calc R .
H97B H 0.2738(9) 0.0783(7) 0.7109(5) 0.104 Uiso 1 calc R .
H97C H 0.2652(9) -0.0255(7) 0.6921(5) 0.104 Uiso 1 calc R .
C101 C 0.3964(5) -0.0484(5) 0.2654(4) 0.035(2) Uani 1 d . .
C102 C 0.3749(6) -0.1389(6) 0.2676(5) 0.048(2) Uani 1 d . .
H10A H 0.3435(6) -0.1611(6) 0.3022(5) 0.058 Uiso 1 calc R .
C103 C 0.3984(7) -0.1990(6) 0.2200(5) 0.056(2) Uani 1 d . .
H10B H 0.3817(7) -0.2608(6) 0.2225(5) 0.068 Uiso 1 calc R .
C104 C 0.4458(7) -0.1683(6) 0.1693(5) 0.053(2) Uani 1 d . .
C105 C 0.4682(7) -0.0766(6) 0.1679(5) 0.053(2) Uani 1 d . .
H10C H 0.5011(7) -0.0543(6) 0.1339(5) 0.063 Uiso 1 calc R .
C106 C 0.4443(7) -0.0159(6) 0.2145(4) 0.047(2) Uani 1 d . .
H10D H 0.4601(7) 0.0457(6) 0.2116(4) 0.056 Uiso 1 calc R .
C107 C 0.4657(9) -0.2331(8) 0.1140(6) 0.081(3) Uani 1 d . .
H10E H 0.4995(9) -0.1988(8) 0.0833(6) 0.121 Uiso 1 calc R .
H10F H 0.3982(9) -0.2823(8) 0.0836(6) 0.121 Uiso 1 calc R .
H10G H 0.5122(9) -0.2597(8) 0.1396(6) 0.121 Uiso 1 calc R .
C201 C 0.8069(34) 0.3918(30) 0.2367(22) 0.312(20) Uiso 1 d . .
C202 C 0.8053(30) 0.3048(28) 0.2648(19) 0.258(15) Uiso 1 d . .
C203 C 0.7010(36) 0.2382(29) 0.2519(24) 0.307(19) Uiso 1 d . .
C204 C 0.6343(29) 0.2459(27) 0.1641(22) 0.266(15) Uiso 1 d . .
C205 C 0.6516(25) 0.1643(24) 0.1416(20) 0.231(12) Uiso 1 d . .
C206 C 0.5825(24) 0.1223(20) 0.0638(17) 0.220(12) Uiso 1 d . .
C1S C 0.1367(30) 0.5840(28) 0.1520(20) 0.155(14) Uiso 0.50 d PD 1
C2S C 0.0170(28) 0.5272(27) 0.1072(20) 0.139(13) Uiso 0.50 d PD 1
C3S C 0.0396(32) 0.5240(29) 0.0224(18) 0.142(13) Uiso 0.50 d PD 1
C4S C 0.0504(33) 0.5231(29) 0.1603(20) 0.154(14) Uiso 0.50 d PD 2
C5S C 0.0819(33) 0.5481(33) 0.0948(24) 0.179(18) Uiso 0.50 d PD 2
C6S C -0.0385(33) 0.4678(29) 0.0297(18) 0.147(13) Uiso 0.50 d PD 2
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
N5 Ta1 Ta2 45.2(2) . . y
N4 Ta1 Ta2 85.4(2) . . y
C6 Ta1 Ta2 44.3(2) . . y
N6 Ta1 Ta2 79.05(15) . . y
N2 Ta1 Ta2 83.8(2) . . y
N7 Ta1 Ta2 167.4(2) . . y
N8 Ta1 Ta2 133.05(14) . . y
C6 Ta2 Ta1 50.7(2) . . y
N5 Ta2 Ta1 46.0(2) . . y
N10 Ta2 Ta1 155.7(2) . . y
N3 Ta2 Ta1 83.8(2) . . y
N1 Ta2 Ta1 85.37(15) . . y
N9 Ta2 Ta1 145.20(14) . . y
N5 Ta1 N4 86.1(2) . . y
N5 Ta1 C6 89.4(2) . . y
N4 Ta1 C6 87.4(2) . . y
N5 Ta1 N6 124.2(2) . . y
N4 Ta1 N6 92.3(2) . . y
C6 Ta1 N6 34.8(2) . . y
N5 Ta1 N2 87.5(2) . . y
N4 Ta1 N2 169.1(2) . . y
C6 Ta1 N2 83.7(2) . . y
N6 Ta1 N2 84.0(2) . . y
N5 Ta1 N7 146.6(2) . . y
N4 Ta1 N7 90.8(2) . . y
C6 Ta1 N7 123.7(2) . . y
N6 Ta1 N7 89.1(2) . . y
N2 Ta1 N7 99.4(2) . . y
N5 Ta1 N8 88.6(2) . . y
N4 Ta1 N8 101.6(2) . . y
C6 Ta1 N8 170.6(2) . . y
N6 Ta1 N8 145.4(2) . . y
N2 Ta1 N8 87.1(2) . . y
N7 Ta1 N8 59.5(2) . . y
C6 Ta2 N5 96.7(2) . . y
C6 Ta2 N10 105.4(2) . . y
N5 Ta2 N10 157.4(2) . . y
C6 Ta2 N3 89.8(2) . . y
N5 Ta2 N3 82.2(2) . . y
N10 Ta2 N3 92.8(2) . . y
C6 Ta2 N1 87.7(2) . . y
N5 Ta2 N1 86.2(2) . . y
N10 Ta2 N1 99.4(2) . . y
N3 Ta2 N1 167.8(2) . . y
C6 Ta2 N9 164.1(2) . . y
N5 Ta2 N9 99.2(2) . . y
N10 Ta2 N9 58.9(2) . . y
N3 Ta2 N9 93.2(2) . . y
N1 Ta2 N9 92.5(2) . . y
C1 N1 C11 112.9(6) . . ?
C1 N1 Ta2 120.5(5) . . y
C11 N1 Ta2 126.6(4) . . ?
C1 N2 C21 115.3(6) . . ?
C1 N2 Ta1 122.5(5) . . y
C21 N2 Ta1 121.4(4) . . ?
C2 N3 C31 112.7(6) . . ?
C2 N3 Ta2 122.5(5) . . y
C31 N3 Ta2 124.1(4) . . ?
C2 N4 C41 112.3(6) . . ?
C2 N4 Ta1 122.5(5) . . y
C41 N4 Ta1 125.2(5) . . ?
C51 N5 Ta2 133.3(4) . . ?
C51 N5 Ta1 137.1(5) . . ?
Ta2 N5 Ta1 88.9(2) . . y
C6 N6 C61 121.7(6) . . y
C6 N6 Ta1 71.1(4) . . y
C61 N6 Ta1 132.9(4) . . y
C3 N7 C71 121.1(7) . . ?
C3 N7 Ta1 92.2(5) . . y
C71 N7 Ta1 143.7(5) . . ?
C3 N8 C81 121.0(6) . . ?
C3 N8 Ta1 91.6(4) . . y
C81 N8 Ta1 146.5(5) . . ?
C4 N9 C91 119.0(5) . . ?
C4 N9 Ta2 89.2(4) . . y
C91 N9 Ta2 150.1(5) . . ?
C4 N10 C101 120.6(6) . . ?
C4 N10 Ta2 97.6(4) . . y
C101 N10 Ta2 141.5(5) . . ?
N1 C1 N2 127.6(7) . . ?
N3 C2 N4 125.4(7) . . ?
N7 C3 N8 115.8(7) . . ?
N10 C4 N9 113.8(6) . . ?
N6 C6 Ta2 158.8(5) . . y
N6 C6 Ta1 74.1(4) . . y
Ta2 C6 Ta1 85.0(2) . . y
C12 C11 C16 120.1(6) . . ?
C12 C11 N1 120.0(6) . . ?
C16 C11 N1 119.9(6) . . ?
C11 C12 C13 119.3(7) . . ?
C14 C13 C12 122.3(7) . . ?
C13 C14 C15 117.2(6) . . ?
C13 C14 C17 122.1(7) . . ?
C15 C14 C17 120.6(7) . . ?
C16 C15 C14 121.1(7) . . ?
C15 C16 C11 119.7(6) . . ?
C26 C21 C22 119.1(7) . . ?
C26 C21 N2 121.9(6) . . ?
C22 C21 N2 118.9(6) . . ?
C21 C22 C23 119.8(7) . . ?
C24 C23 C22 121.3(7) . . ?
C25 C24 C23 117.8(7) . . ?
C25 C24 C27 121.5(7) . . ?
C23 C24 C27 120.6(7) . . ?
C24 C25 C26 121.5(7) . . ?
C21 C26 C25 120.4(7) . . ?
C32 C31 C36 120.7(7) . . ?
C32 C31 N3 119.8(6) . . ?
C36 C31 N3 119.5(7) . . ?
C31 C32 C33 118.8(7) . . ?
C34 C33 C32 122.4(8) . . ?
C33 C34 C35 117.6(7) . . ?
C33 C34 C37 121.4(9) . . ?
C35 C34 C37 120.9(8) . . ?
C34 C35 C36 121.7(8) . . ?
C31 C36 C35 118.8(8) . . ?
C46 C41 C42 120.1(7) . . ?
C46 C41 N4 119.2(7) . . ?
C42 C41 N4 120.7(7) . . ?
C41 C42 C43 119.7(7) . . ?
C44 C43 C42 121.6(7) . . ?
C43 C44 C45 118.0(7) . . ?
C43 C44 C47 122.4(8) . . ?
C45 C44 C47 119.6(8) . . ?
C44 C45 C46 121.4(8) . . ?
C41 C46 C45 119.3(7) . . ?
C52 C51 C56 117.3(6) . . ?
C52 C51 N5 121.9(6) . . ?
C56 C51 N5 120.8(6) . . ?
C53 C52 C51 122.1(8) . . ?
C52 C53 C54 120.1(8) . . ?
C55 C54 C53 118.7(7) . . ?
C55 C54 C57 120.5(9) . . ?
C53 C54 C57 120.8(9) . . ?
C54 C55 C56 121.1(8) . . ?
C51 C56 C55 120.7(7) . . ?
C66 C61 C62 118.4(8) . . ?
C66 C61 N6 119.9(7) . . ?
C62 C61 N6 121.7(7) . . ?
C61 C62 C63 120.9(9) . . ?
C64 C63 C62 120.9(9) . . ?
C65 C64 C63 118.2(8) . . ?
C65 C64 C67 121.3(9) . . ?
C63 C64 C67 120.6(9) . . ?
C64 C65 C66 122.2(8) . . ?
C61 C66 C65 119.4(9) . . ?
C76 C71 C72 118.4(7) . . ?
C76 C71 N7 120.9(7) . . ?
C72 C71 N7 120.7(7) . . ?
C71 C72 C73 120.8(8) . . ?
C74 C73 C72 120.3(9) . . ?
C73 C74 C75 118.3(8) . . ?
C73 C74 C77 119.8(9) . . ?
C75 C74 C77 121.8(9) . . ?
C76 C75 C74 120.2(8) . . ?
C71 C76 C75 121.7(8) . . ?
C82 C81 C86 118.5(8) . . ?
C82 C81 N8 121.7(8) . . ?
C86 C81 N8 119.8(7) . . ?
C81 C82 C83 119.6(10) . . ?
C84 C83 C82 120.9(10) . . ?
C83 C84 C85 119.9(8) . . ?
C83 C84 C87 119.7(12) . . ?
C85 C84 C87 120.3(12) . . ?
C84 C85 C86 120.6(10) . . ?
C85 C86 C81 120.4(9) . . ?
C92 C91 C96 118.5(7) . . ?
C92 C91 N9 119.4(6) . . ?
C96 C91 N9 122.1(7) . . ?
C91 C92 C93 119.7(7) . . ?
C94 C93 C92 122.7(8) . . ?
C95 C94 C93 116.4(7) . . ?
C95 C94 C97 122.1(8) . . ?
C93 C94 C97 121.5(8) . . ?
C94 C95 C96 123.0(7) . . ?
C91 C96 C95 119.7(7) . . ?
C102 C101 C106 118.5(7) . . ?
C102 C101 N10 123.6(7) . . ?
C106 C101 N10 117.9(7) . . ?
C101 C102 C103 122.0(8) . . ?
C104 C103 C102 120.5(8) . . ?
C103 C104 C105 117.2(8) . . ?
C103 C104 C107 121.7(9) . . ?
C105 C104 C107 120.9(9) . . ?
C104 C105 C106 123.0(8) . . ?
C101 C106 C105 118.8(8) . . ?
C203 C202 C201 114.0(37) . . ?
C202 C203 C204 100.3(33) . . ?
C205 C204 C203 81.2(28) . . ?
C204 C205 C206 105.4(31) . . ?
C1S C2S C3S 93.7(20) . . ?
C3S C3S C2S 107.6(46) 2_565 . ?
C4S C5S C6S 94.7(22) . . ?
C5S C6S C6S 76.7(30) . 2_565 ?
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 Ta2 2.7825(6) . y
Ta1 N2 2.210(6) . y
Ta1 N4 2.158(6) . y
Ta1 N5 2.001(5) . y
Ta1 N6 2.197(5) . y
Ta1 N7 2.234(6) . y
Ta1 N8 2.236(6) . y
Ta1 C6 2.162(6) . y
Ta2 C6 1.949(7) . y
Ta2 N1 2.221(6) . y
Ta2 N3 2.214(6) . y
Ta2 N5 1.974(6) . y
Ta2 N9 2.353(6) . y
Ta2 N10 2.196(6) . y
N1 C1 1.310(9) . y
N1 C11 1.450(9) . ?
N2 C1 1.331(9) . y
N2 C21 1.445(9) . ?
N3 C2 1.321(9) . y
N3 C31 1.457(9) . ?
N4 C2 1.350(9) . y
N4 C41 1.455(9) . ?
N5 C51 1.402(9) . ?
N6 C6 1.305(9) . y
N6 C61 1.423(9) . ?
N7 C3 1.299(10) . y
N7 C71 1.430(9) . ?
N8 C3 1.318(11) . y
N8 C81 1.410(9) . ?
N9 C4 1.363(9) . y
N9 C91 1.414(9) . ?
N10 C4 1.311(9) . y
N10 C101 1.402(9) . ?
C11 C12 1.373(10) . ?
C11 C16 1.393(10) . ?
C12 C13 1.389(10) . ?
C13 C14 1.375(11) . ?
C14 C15 1.411(11) . ?
C14 C17 1.515(10) . ?
C15 C16 1.376(10) . ?
C21 C26 1.376(10) . ?
C21 C22 1.385(10) . ?
C22 C23 1.394(11) . ?
C23 C24 1.388(12) . ?
C24 C25 1.374(11) . ?
C24 C27 1.512(11) . ?
C25 C26 1.390(11) . ?
C31 C32 1.377(11) . ?
C31 C36 1.386(10) . ?
C32 C33 1.391(11) . ?
C33 C34 1.379(12) . ?
C34 C35 1.378(13) . ?
C34 C37 1.502(12) . ?
C35 C36 1.401(11) . ?
C41 C46 1.367(11) . ?
C41 C42 1.379(10) . ?
C42 C43 1.383(11) . ?
C43 C44 1.371(12) . ?
C44 C45 1.377(11) . ?
C44 C47 1.542(11) . ?
C45 C46 1.398(11) . ?
C51 C52 1.386(10) . ?
C51 C56 1.388(10) . ?
C52 C53 1.371(11) . ?
C53 C54 1.391(13) . ?
C54 C55 1.366(13) . ?
C54 C57 1.518(12) . ?
C55 C56 1.391(11) . ?
C61 C66 1.367(11) . ?
C61 C62 1.387(12) . ?
C62 C63 1.391(12) . ?
C63 C64 1.363(13) . ?
C64 C65 1.358(13) . ?
C64 C67 1.538(12) . ?
C65 C66 1.409(12) . ?
C71 C76 1.359(11) . ?
C71 C72 1.376(11) . ?
C72 C73 1.389(12) . ?
C73 C74 1.379(13) . ?
C74 C75 1.390(13) . ?
C74 C77 1.520(12) . ?
C75 C76 1.377(12) . ?
C81 C82 1.372(12) . ?
C81 C86 1.386(11) . ?
C82 C83 1.406(13) . ?
C83 C84 1.34(2) . ?
C84 C85 1.36(2) . ?
C84 C87 1.542(12) . ?
C85 C86 1.379(11) . ?
C91 C92 1.383(11) . ?
C91 C96 1.385(10) . ?
C92 C93 1.395(11) . ?
C93 C94 1.371(12) . ?
C94 C95 1.370(12) . ?
C94 C97 1.496(12) . ?
C95 C96 1.389(11) . ?
C101 C102 1.372(11) . ?
C101 C106 1.395(11) . ?
C102 C103 1.398(12) . ?
C103 C104 1.376(13) . ?
C104 C105 1.386(13) . ?
C104 C107 1.510(12) . ?
C105 C106 1.396(12) . ?
C201 C202 1.56(5) . ?
C202 C203 1.42(4) . ?
C203 C204 1.78(5) . ?
C204 C205 1.42(4) . ?
C205 C206 1.49(3) . ?
C1S C2S 1.55(4) . ?
C2S C3S 1.75(4) . ?
C3S C3S 1.15(7) 2_565 ?
C4S C5S 1.51(4) . ?
C5S C6S 1.76(4) . ?
C6S C6S 1.94(8) 2_565 ?
