#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:33:55 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180015 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/09/7030969.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_7030969
loop_
_publ_author_name
'Kriegel, Benjamin M.'
'Bergman, Robert G.'
'Arnold, John'
_publ_section_title
;
 Generation of low-valent tantalum species by reversible C-H activation in
 a cyclometallated tantalum hydride complex.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10046
_journal_page_last               10056
_journal_paper_doi               10.1039/c4dt00923a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C37 H55 N3 Ta'
_chemical_formula_weight         722.79
_chemical_name_common            bmkxr11
_chemical_name_systematic
; 
 ? 
;
_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                74.765(2)
_cell_angle_beta                 84.576(2)
_cell_angle_gamma                73.290(2)
_cell_formula_units_Z            2
_cell_length_a                   9.0824(5)
_cell_length_b                   11.2781(6)
_cell_length_c                   18.1047(9)
_cell_measurement_reflns_used    9978
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.38
_cell_measurement_theta_min      2.33
_cell_volume                     1713.41(16)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'QUAZAR multilayer mirrors'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31904
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.41
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    3.235
_exptl_absorpt_correction_T_max  0.8815
_exptl_absorpt_correction_T_min  0.7818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             742
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.759
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         6289
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0208
_refine_ls_R_factor_gt           0.0184
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0159P)²+1.7396P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0401
_refine_ls_wR_factor_ref         0.0409
_reflns_number_gt                5933
_reflns_number_total             6289
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00923a2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7030967--7030969.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7030969
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.4320(3) 0.3516(2) 0.64912(14) 0.0130(5) Uani 1 1 d .
C2 C 0.3522(3) 0.3355(3) 0.58289(15) 0.0192(6) Uani 1 1 d .
H2A H 0.4292 0.3103 0.5441 0.029 Uiso 1 1 calc R
H2B H 0.2782 0.4166 0.5599 0.029 Uiso 1 1 calc R
H2C H 0.2982 0.2694 0.6023 0.029 Uiso 1 1 calc R
C3 C 0.3113(3) 0.3876(3) 0.71082(16) 0.0236(7) Uani 1 1 d .
H3A H 0.2579 0.3209 0.7290 0.035 Uiso 1 1 calc R
H3B H 0.2368 0.4691 0.6890 0.035 Uiso 1 1 calc R
H3C H 0.3624 0.3960 0.7538 0.035 Uiso 1 1 calc R
C4 C 0.5138(3) 0.4563(2) 0.61975(17) 0.0211(6) Uani 1 1 d .
H4A H 0.5673 0.4642 0.6620 0.032 Uiso 1 1 calc R
H4B H 0.4381 0.5376 0.5990 0.032 Uiso 1 1 calc R
H4C H 0.5886 0.4342 0.5794 0.032 Uiso 1 1 calc R
C5 C 0.9128(3) -0.1959(2) 0.78179(13) 0.0100(5) Uani 1 1 d .
C6 C 1.0251(3) -0.1275(2) 0.76538(14) 0.0115(5) Uani 1 1 d .
H6 H 1.1281 -0.1790 0.7734 0.014 Uiso 1 1 calc R
C7 C 1.0089(3) 0.0024(2) 0.73955(13) 0.0102(5) Uani 1 1 d .
C8 C 0.9764(3) -0.3395(2) 0.80224(16) 0.0177(6) Uani 1 1 d .
H8A H 0.8918 -0.3792 0.8074 0.027 Uiso 1 1 calc R
H8B H 1.0304 -0.3671 0.8508 0.027 Uiso 1 1 calc R
H8C H 1.0482 -0.3655 0.7618 0.027 Uiso 1 1 calc R
C9 C 1.1542(3) 0.0435(2) 0.73424(15) 0.0157(6) Uani 1 1 d .
H9A H 1.1677 0.0930 0.6820 0.024 Uiso 1 1 calc R
H9B H 1.2423 -0.0322 0.7469 0.024 Uiso 1 1 calc R
H9C H 1.1470 0.0964 0.7703 0.024 Uiso 1 1 calc R
C10 C 0.6557(3) -0.2158(2) 0.79850(14) 0.0101(5) Uani 1 1 d .
C11 C 0.6227(3) -0.2746(2) 0.87453(14) 0.0121(5) Uani 1 1 d .
C12 C 0.5051(3) -0.3358(2) 0.88659(15) 0.0167(6) Uani 1 1 d .
H12 H 0.4783 -0.3740 0.9375 0.020 Uiso 1 1 calc R
C13 C 0.4274(3) -0.3419(2) 0.82667(16) 0.0179(6) Uani 1 1 d .
H13 H 0.3476 -0.3834 0.8365 0.021 Uiso 1 1 calc R
C14 C 0.4653(3) -0.2876(2) 0.75178(15) 0.0161(6) Uani 1 1 d .
H14 H 0.4136 -0.2948 0.7106 0.019 Uiso 1 1 calc R
C15 C 0.5784(3) -0.2226(2) 0.73632(14) 0.0107(5) Uani 1 1 d .
C16 C 0.6207(3) -0.1575(2) 0.65592(14) 0.0129(5) Uani 1 1 d .
H16 H 0.7351 -0.1867 0.6502 0.015 Uiso 1 1 calc R
C17 C 0.5762(3) -0.0116(2) 0.64629(14) 0.0113(5) Uani 1 1 d .
H17A H 0.4625 0.0185 0.6449 0.014 Uiso 1 1 calc R
H17B H 0.6147 0.0260 0.5951 0.014 Uiso 1 1 calc R
C18 C 0.5523(3) -0.1917(3) 0.59312(15) 0.0199(6) Uani 1 1 d .
H18A H 0.5845 -0.2846 0.6000 0.030 Uiso 1 1 calc R
H18B H 0.5888 -0.1504 0.5430 0.030 Uiso 1 1 calc R
H18C H 0.4399 -0.1620 0.5961 0.030 Uiso 1 1 calc R
C19 C 0.7103(3) -0.2794(2) 0.94316(14) 0.0170(6) Uani 1 1 d .
H19 H 0.7919 -0.2344 0.9242 0.020 Uiso 1 1 calc R
C20 C 0.7891(3) -0.4180(3) 0.98492(16) 0.0264(7) Uani 1 1 d .
H20A H 0.7107 -0.4619 1.0076 0.040 Uiso 1 1 calc R
H20B H 0.8535 -0.4182 1.0254 0.040 Uiso 1 1 calc R
H20C H 0.8533 -0.4623 0.9484 0.040 Uiso 1 1 calc R
C21 C 0.6084(4) -0.2143(3) 1.00150(16) 0.0259(7) Uani 1 1 d .
H21A H 0.5570 -0.1255 0.9762 0.039 Uiso 1 1 calc R
H21B H 0.6720 -0.2157 1.0427 0.039 Uiso 1 1 calc R
H21C H 0.5310 -0.2598 1.0230 0.039 Uiso 1 1 calc R
C22 C 0.8870(3) 0.2222(2) 0.68543(13) 0.0087(5) Uani 1 1 d .
C23 C 0.9115(3) 0.2593(2) 0.60591(14) 0.0103(5) Uani 1 1 d .
C24 C 0.9203(3) 0.3833(2) 0.57344(14) 0.0126(5) Uani 1 1 d .
H24 H 0.9377 0.4095 0.5198 0.015 Uiso 1 1 calc R
C25 C 0.9040(3) 0.4693(2) 0.61796(14) 0.0141(5) Uani 1 1 d .
H25 H 0.9076 0.5544 0.5948 0.017 Uiso 1 1 calc R
C26 C 0.8827(3) 0.4306(2) 0.69607(14) 0.0137(5) Uani 1 1 d .
H26 H 0.8725 0.4898 0.7264 0.016 Uiso 1 1 calc R
C27 C 0.8756(3) 0.3068(2) 0.73156(14) 0.0109(5) Uani 1 1 d .
C28 C 0.8549(3) 0.2686(2) 0.81818(14) 0.0137(5) Uani 1 1 d .
H28 H 0.8603 0.1756 0.8335 0.016 Uiso 1 1 calc R
C29 C 0.9827(3) 0.2885(3) 0.85975(15) 0.0190(6) Uani 1 1 d .
H29A H 1.0830 0.2388 0.8446 0.029 Uiso 1 1 calc R
H29B H 0.9673 0.2602 0.9152 0.029 Uiso 1 1 calc R
H29C H 0.9791 0.3794 0.8460 0.029 Uiso 1 1 calc R
C30 C 0.6978(3) 0.3420(3) 0.84378(16) 0.0243(7) Uani 1 1 d .
H30A H 0.6892 0.4338 0.8288 0.036 Uiso 1 1 calc R
H30B H 0.6866 0.3143 0.8995 0.036 Uiso 1 1 calc R
H30C H 0.6167 0.3251 0.8194 0.036 Uiso 1 1 calc R
C31 C 0.9289(3) 0.1689(2) 0.55374(13) 0.0121(5) Uani 1 1 d .
H31 H 0.9147 0.0861 0.5860 0.015 Uiso 1 1 calc R
C32 C 1.0892(3) 0.1419(3) 0.51628(16) 0.0206(6) Uani 1 1 d .
H32A H 1.1073 0.2223 0.4857 0.031 Uiso 1 1 calc R
H32B H 1.0963 0.0843 0.4831 0.031 Uiso 1 1 calc R
H32C H 1.1667 0.1018 0.5561 0.031 Uiso 1 1 calc R
C33 C 0.8062(3) 0.2220(3) 0.49214(15) 0.0219(6) Uani 1 1 d .
H33A H 0.8195 0.3023 0.4588 0.033 Uiso 1 1 calc R
H33B H 0.7038 0.2377 0.5166 0.033 Uiso 1 1 calc R
H33C H 0.8166 0.1600 0.4615 0.033 Uiso 1 1 calc R
C34 C 0.5186(3) 0.0643(2) 0.83484(14) 0.0156(6) Uani 1 1 d .
H34A H 0.4525 0.1497 0.8355 0.023 Uiso 1 1 calc R
H34B H 0.5898 0.0338 0.8775 0.023 Uiso 1 1 calc R
H34C H 0.4549 0.0056 0.8400 0.023 Uiso 1 1 calc R
C35 C 0.9418(4) -0.0393(3) 0.94559(16) 0.0250(7) Uani 1 1 d .
H35 H 0.9015 -0.0663 0.9083 0.030 Uiso 1 1 calc R
C36 C 0.8435(4) 0.0202(3) 0.99618(16) 0.0258(7) Uani 1 1 d .
H36 H 0.7357 0.0342 0.9935 0.031 Uiso 1 1 calc R
C37 C 0.9018(4) 0.0594(3) 1.05070(16) 0.0240(7) Uani 1 1 d .
H37 H 0.8341 0.1001 1.0855 0.029 Uiso 1 1 calc R
N1 N 0.5415(2) 0.23135(19) 0.68245(11) 0.0104(4) Uani 1 1 d .
N2 N 0.7643(2) -0.13941(18) 0.77984(11) 0.0091(4) Uani 1 1 d .
N3 N 0.8726(2) 0.09337(18) 0.71977(11) 0.0086(4) Uani 1 1 d .
Ta1 Ta 0.648385(11) 0.072909(9) 0.727392(5) 0.00743(4) Uani 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'
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
N1 C1 C4 110.3(2) .
N1 C1 C2 109.0(2) .
C4 C1 C2 109.8(2) .
N1 C1 C3 108.7(2) .
C4 C1 C3 109.7(2) .
C2 C1 C3 109.3(2) .
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 H3A 109.5 .
C1 C3 H3B 109.5 .
H3A C3 H3B 109.5 .
C1 C3 H3C 109.5 .
H3A C3 H3C 109.5 .
H3B C3 H3C 109.5 .
C1 C4 H4A 109.5 .
C1 C4 H4B 109.5 .
H4A C4 H4B 109.5 .
C1 C4 H4C 109.5 .
H4A C4 H4C 109.5 .
H4B C4 H4C 109.5 .
N2 C5 C6 122.8(2) .
N2 C5 C8 122.4(2) .
C6 C5 C8 114.8(2) .
C7 C6 C5 130.3(2) .
C7 C6 H6 114.8 .
C5 C6 H6 114.8 .
N3 C7 C6 124.9(2) .
N3 C7 C9 119.1(2) .
C6 C7 C9 116.1(2) .
C5 C8 H8A 109.5 .
C5 C8 H8B 109.5 .
H8A C8 H8B 109.5 .
C5 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 .
C11 C10 C15 121.5(2) .
C11 C10 N2 122.2(2) .
C15 C10 N2 116.3(2) .
C12 C11 C10 117.4(2) .
C12 C11 C19 118.6(2) .
C10 C11 C19 123.9(2) .
C13 C12 C11 121.7(2) .
C13 C12 H12 119.1 .
C11 C12 H12 119.1 .
C12 C13 C14 120.1(2) .
C12 C13 H13 119.9 .
C14 C13 H13 119.9 .
C13 C14 C15 120.8(2) .
C13 C14 H14 119.6 .
C15 C14 H14 119.6 .
C14 C15 C10 118.4(2) .
C14 C15 C16 123.0(2) .
C10 C15 C16 118.5(2) .
C15 C16 C18 113.7(2) .
C15 C16 C17 109.72(19) .
C18 C16 C17 111.3(2) .
C15 C16 H16 107.3 .
C18 C16 H16 107.3 .
C17 C16 H16 107.3 .
C16 C17 Ta1 121.69(17) .
C16 C17 H17A 106.9 .
Ta1 C17 H17A 106.9 .
C16 C17 H17B 106.9 .
Ta1 C17 H17B 106.9 .
H17A C17 H17B 106.7 .
C16 C18 H18A 109.5 .
C16 C18 H18B 109.5 .
H18A C18 H18B 109.5 .
C16 C18 H18C 109.5 .
H18A C18 H18C 109.5 .
H18B C18 H18C 109.5 .
C11 C19 C21 113.2(2) .
C11 C19 C20 111.2(2) .
C21 C19 C20 108.0(2) .
C11 C19 H19 108.1 .
C21 C19 H19 108.1 .
C20 C19 H19 108.1 .
C19 C20 H20A 109.5 .
C19 C20 H20B 109.5 .
H20A C20 H20B 109.5 .
C19 C20 H20C 109.5 .
H20A C20 H20C 109.5 .
H20B C20 H20C 109.5 .
C19 C21 H21A 109.5 .
C19 C21 H21B 109.5 .
H21A C21 H21B 109.5 .
C19 C21 H21C 109.5 .
H21A C21 H21C 109.5 .
H21B C21 H21C 109.5 .
C27 C22 C23 121.0(2) .
C27 C22 N3 120.1(2) .
C23 C22 N3 118.9(2) .
C24 C23 C22 118.5(2) .
C24 C23 C31 118.7(2) .
C22 C23 C31 122.8(2) .
C25 C24 C23 121.1(2) .
C25 C24 H24 119.4 .
C23 C24 H24 119.4 .
C26 C25 C24 119.6(2) .
C26 C25 H25 120.2 .
C24 C25 H25 120.2 .
C25 C26 C27 121.5(2) .
C25 C26 H26 119.2 .
C27 C26 H26 119.2 .
C26 C27 C22 118.2(2) .
C26 C27 C28 119.3(2) .
C22 C27 C28 122.6(2) .
C27 C28 C30 111.2(2) .
C27 C28 C29 112.0(2) .
C30 C28 C29 109.8(2) .
C27 C28 H28 107.9 .
C30 C28 H28 107.9 .
C29 C28 H28 107.9 .
C28 C29 H29A 109.5 .
C28 C29 H29B 109.5 .
H29A C29 H29B 109.5 .
C28 C29 H29C 109.5 .
H29A C29 H29C 109.5 .
H29B C29 H29C 109.5 .
C28 C30 H30A 109.5 .
C28 C30 H30B 109.5 .
H30A C30 H30B 109.5 .
C28 C30 H30C 109.5 .
H30A C30 H30C 109.5 .
H30B C30 H30C 109.5 .
C32 C31 C23 111.5(2) .
C32 C31 C33 110.0(2) .
C23 C31 C33 111.4(2) .
C32 C31 H31 107.9 .
C23 C31 H31 107.9 .
C33 C31 H31 107.9 .
C31 C32 H32A 109.5 .
C31 C32 H32B 109.5 .
H32A C32 H32B 109.5 .
C31 C32 H32C 109.5 .
H32A C32 H32C 109.5 .
H32B C32 H32C 109.5 .
C31 C33 H33A 109.5 .
C31 C33 H33B 109.5 .
H33A C33 H33B 109.5 .
C31 C33 H33C 109.5 .
H33A C33 H33C 109.5 .
H33B C33 H33C 109.5 .
Ta1 C34 H34A 109.5 .
Ta1 C34 H34B 109.5 .
H34A C34 H34B 109.5 .
Ta1 C34 H34C 109.5 .
H34A C34 H34C 109.5 .
H34B C34 H34C 109.5 .
C37 C35 C36 120.0(3) 2_757
C37 C35 H35 120.0 2_757
C36 C35 H35 120.0 .
C35 C36 C37 120.2(3) .
C35 C36 H36 119.9 .
C37 C36 H36 119.9 .
C35 C37 C36 119.8(3) 2_757
C35 C37 H37 120.1 2_757
C36 C37 H37 120.1 .
C1 N1 Ta1 170.24(18) .
C5 N2 C10 119.8(2) .
C5 N2 Ta1 126.59(16) .
C10 N2 Ta1 112.59(14) .
C7 N3 C22 114.74(19) .
C7 N3 Ta1 129.43(16) .
C22 N3 Ta1 115.78(14) .
N1 Ta1 N3 101.20(8) .
N1 Ta1 C34 95.08(9) .
N3 Ta1 C34 120.47(9) .
N1 Ta1 C17 93.57(9) .
N3 Ta1 C17 119.82(8) .
C34 Ta1 C17 115.69(10) .
N1 Ta1 N2 173.11(8) .
N3 Ta1 N2 84.75(7) .
C34 Ta1 N2 84.73(8) .
C17 Ta1 N2 80.36(8) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.449(3) .
C1 C4 1.526(4) .
C1 C2 1.533(4) .
C1 C3 1.538(4) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 N2 1.315(3) .
C5 C6 1.414(3) .
C5 C8 1.510(3) .
C6 C7 1.384(3) .
C6 H6 0.9500 .
C7 N3 1.369(3) .
C7 C9 1.507(3) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C11 1.408(3) .
C10 C15 1.412(3) .
C10 N2 1.450(3) .
C11 C12 1.402(4) .
C11 C19 1.519(4) .
C12 C13 1.375(4) .
C12 H12 0.9500 .
C13 C14 1.389(4) .
C13 H13 0.9500 .
C14 C15 1.393(4) .
C14 H14 0.9500 .
C15 C16 1.517(3) .
C16 C18 1.526(3) .
C16 C17 1.543(3) .
C16 H16 1.0000 .
C17 Ta1 2.184(2) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C21 1.531(4) .
C19 C20 1.538(4) .
C19 H19 1.0000 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C27 1.402(3) .
C22 C23 1.405(3) .
C22 N3 1.461(3) .
C23 C24 1.389(3) .
C23 C31 1.530(3) .
C24 C25 1.386(4) .
C24 H24 0.9500 .
C25 C26 1.379(4) .
C25 H25 0.9500 .
C26 C27 1.392(3) .
C26 H26 0.9500 .
C27 C28 1.522(3) .
C28 C30 1.528(4) .
C28 C29 1.538(4) .
C28 H28 1.0000 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.529(4) .
C31 C33 1.532(4) .
C31 H31 1.0000 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 Ta1 2.172(2) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C37 1.378(4) 2_757
C35 C36 1.382(4) .
C35 H35 0.9500 .
C36 C37 1.383(4) .
C36 H36 0.9500 .
C37 C35 1.378(4) 2_757
C37 H37 0.9500 .
N1 Ta1 1.785(2) .
N2 Ta1 2.300(2) .
N3 Ta1 2.102(2) .
