#------------------------------------------------------------------------------
#$Date: 2016-03-21 08:46:09 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178611 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/22/4072241.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_4072241
loop_
_publ_author_name
'Conde, Ana'
'Fandos, Rosa'
'Otero, Antonio'
'Rodríguez, Ana'
_publ_section_title
;
 Oxo and Hydroxo Organometallic Complexes of Tantalum: Soluble Molecular
 Models of Tantalum Oxide
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              6090
_journal_paper_doi               10.1021/om8006932
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C37 H42 Cl6 N2 O10 Ta2'
_chemical_formula_weight         1249.33
_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                102.968(2)
_cell_angle_beta                 99.251(2)
_cell_angle_gamma                92.625(2)
_cell_formula_units_Z            2
_cell_length_a                   11.0890(11)
_cell_length_b                   12.0840(12)
_cell_length_c                   17.1190(17)
_cell_measurement_reflns_used    2926
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      23.479
_cell_measurement_theta_min      2.359
_cell_volume                     2198.3(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT, SADABS, XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0709
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15719
_diffrn_reflns_theta_full        26.48
_diffrn_reflns_theta_max         26.48
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    5.393
_exptl_absorpt_correction_T_max  0.7040
_exptl_absorpt_correction_T_min  0.3458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.887
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.917
_refine_diff_density_min         -1.556
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         8927
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0421
_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)+(0.0416P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0982
_reflns_number_gt                6423
_reflns_number_total             8927
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om8006932_si_002.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4072241
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
Ta1 Ta 0.12506(2) 0.44577(2) 0.503211(18) 0.01715(9) Uani 1 1 d .
Ta2 Ta 0.49447(2) 0.86748(2) 0.970484(18) 0.01939(9) Uani 1 1 d .
N1 N 0.1204(4) 0.3178(4) 0.5783(4) 0.0195(13) Uani 1 1 d .
N2 N 0.3302(5) 0.8114(4) 0.8720(4) 0.0216(13) Uani 1 1 d .
O1 O 0.0431(4) 0.2930(4) 0.4291(3) 0.0233(11) Uani 1 1 d .
O2 O -0.0465(5) 0.1182(4) 0.4131(3) 0.0391(14) Uani 1 1 d .
O3 O 0.1849(4) 0.5276(4) 0.6242(3) 0.0239(11) Uani 1 1 d .
O4 O 0.2297(5) 0.5277(4) 0.7557(3) 0.0415(15) Uani 1 1 d .
O5 O 0.0415(4) 0.5534(4) 0.4577(3) 0.0234(12) Uani 1 1 d .
O6 O 0.5437(4) 0.8782(4) 0.8607(3) 0.0256(12) Uani 1 1 d .
O7 O 0.4972(5) 0.8674(4) 0.7277(3) 0.0352(13) Uani 1 1 d .
O8 O 0.3444(4) 0.8436(4) 1.0240(3) 0.0244(11) Uani 1 1 d .
O9 O 0.1433(5) 0.8015(5) 1.0161(4) 0.0423(15) Uani 1 1 d .
O10 O 0.5911(4) 0.9889(4) 1.0451(3) 0.0229(11) Uani 1 1 d .
C1 C 0.1936(6) 0.4788(6) 0.6860(5) 0.0273(17) Uani 1 1 d .
C2 C 0.1514(6) 0.3533(6) 0.6594(5) 0.0246(17) Uani 1 1 d .
C3 C 0.1292(7) 0.2835(7) 0.7116(5) 0.0355(19) Uani 1 1 d .
H3 H 0.1526 0.3084 0.7690 0.043 Uiso 1 1 calc R
C4 C 0.0710(8) 0.1756(7) 0.6748(5) 0.041(2) Uani 1 1 d .
H4 H 0.0568 0.1240 0.7075 0.049 Uiso 1 1 calc R
C5 C 0.0336(7) 0.1427(6) 0.5917(5) 0.0337(19) Uani 1 1 d .
H5 H -0.0097 0.0704 0.5670 0.040 Uiso 1 1 calc R
C6 C 0.0603(6) 0.2164(6) 0.5454(5) 0.0241(16) Uani 1 1 d .
C7 C 0.0147(6) 0.2038(6) 0.4546(5) 0.0276(18) Uani 1 1 d .
C8 C 0.3493(6) 0.4305(7) 0.5209(5) 0.0307(19) Uani 1 1 d .
C9 C 0.2981(6) 0.3491(6) 0.4496(5) 0.0301(19) Uani 1 1 d .
C10 C 0.2448(6) 0.4082(6) 0.3910(5) 0.0263(17) Uani 1 1 d .
C11 C 0.2686(6) 0.5247(6) 0.4268(5) 0.0294(18) Uani 1 1 d .
C12 C 0.3294(6) 0.5401(6) 0.5071(5) 0.0266(18) Uani 1 1 d .
C13 C 0.4223(6) 0.4077(8) 0.5957(5) 0.043(2) Uani 1 1 d .
H13A H 0.3830 0.3417 0.6090 0.064 Uiso 1 1 calc R
H13B H 0.4267 0.4746 0.6410 0.064 Uiso 1 1 calc R
H13C H 0.5054 0.3919 0.5862 0.064 Uiso 1 1 calc R
C14 C 0.3042(7) 0.2230(6) 0.4339(6) 0.044(2) Uani 1 1 d .
H14A H 0.3629 0.1999 0.3974 0.066 Uiso 1 1 calc R
H14B H 0.2230 0.1847 0.4084 0.066 Uiso 1 1 calc R
H14C H 0.3307 0.2016 0.4855 0.066 Uiso 1 1 calc R
C15 C 0.1849(7) 0.3561(8) 0.3050(5) 0.050(3) Uani 1 1 d .
H15A H 0.1013 0.3794 0.2958 0.075 Uiso 1 1 calc R
H15B H 0.1820 0.2729 0.2952 0.075 Uiso 1 1 calc R
H15C H 0.2321 0.3819 0.2677 0.075 Uiso 1 1 calc R
C16 C 0.2338(7) 0.6171(7) 0.3827(6) 0.042(2) Uani 1 1 d .
H16A H 0.1457 0.6066 0.3609 0.063 Uiso 1 1 calc R
H16B H 0.2797 0.6127 0.3378 0.063 Uiso 1 1 calc R
H16C H 0.2536 0.6919 0.4207 0.063 Uiso 1 1 calc R
C17 C 0.3725(7) 0.6535(7) 0.5648(6) 0.046(3) Uani 1 1 d .
H17A H 0.3130 0.7088 0.5558 0.070 Uiso 1 1 calc R
H17B H 0.4524 0.6802 0.5554 0.070 Uiso 1 1 calc R
H17C H 0.3800 0.6452 0.6210 0.070 Uiso 1 1 calc R
C18 C 0.2306(7) 0.8143(6) 0.9840(5) 0.0261(17) Uani 1 1 d .
C19 C 0.2206(6) 0.7977(6) 0.8936(5) 0.0237(16) Uani 1 1 d .
C20 C 0.1149(7) 0.7854(6) 0.8371(5) 0.0307(18) Uani 1 1 d .
H20 H 0.0373 0.7731 0.8519 0.037 Uiso 1 1 calc R
C21 C 0.1231(7) 0.7910(7) 0.7587(5) 0.036(2) Uani 1 1 d .
H21 H 0.0508 0.7813 0.7188 0.044 Uiso 1 1 calc R
C22 C 0.2356(6) 0.8106(6) 0.7379(5) 0.0306(18) Uani 1 1 d .
H22 H 0.2423 0.8172 0.6844 0.037 Uiso 1 1 calc R
C23 C 0.3390(6) 0.8204(6) 0.7975(5) 0.0238(16) Uani 1 1 d .
C24 C 0.4684(6) 0.8572(6) 0.7912(5) 0.0250(17) Uani 1 1 d .
C25 C 0.4926(6) 0.6643(5) 0.9755(5) 0.0240(16) Uani 1 1 d .
C26 C 0.5664(6) 0.6781(6) 0.9184(5) 0.0258(17) Uani 1 1 d .
C27 C 0.6723(7) 0.7524(6) 0.9608(6) 0.035(2) Uani 1 1 d .
C28 C 0.6661(6) 0.7804(5) 1.0442(5) 0.0241(17) Uani 1 1 d .
C29 C 0.5528(6) 0.7299(6) 1.0537(5) 0.0255(17) Uani 1 1 d .
C30 C 0.3785(7) 0.5869(6) 0.9601(5) 0.0330(19) Uani 1 1 d .
H30A H 0.3387 0.5756 0.9031 0.049 Uiso 1 1 calc R
H30B H 0.3226 0.6209 0.9959 0.049 Uiso 1 1 calc R
H30C H 0.3992 0.5133 0.9712 0.049 Uiso 1 1 calc R
C31 C 0.5422(7) 0.6175(6) 0.8313(5) 0.039(2) Uani 1 1 d .
H31A H 0.5816 0.5459 0.8245 0.058 Uiso 1 1 calc R
H31B H 0.5753 0.6655 0.7992 0.058 Uiso 1 1 calc R
H31C H 0.4535 0.6012 0.8125 0.058 Uiso 1 1 calc R
C32 C 0.7791(7) 0.7884(7) 0.9247(6) 0.043(2) Uani 1 1 d .
H32A H 0.8038 0.8695 0.9480 0.064 Uiso 1 1 calc R
H32B H 0.7547 0.7752 0.8655 0.064 Uiso 1 1 calc R
H32C H 0.8481 0.7437 0.9372 0.064 Uiso 1 1 calc R
C33 C 0.7617(7) 0.8524(6) 1.1113(6) 0.045(2) Uani 1 1 d .
H33A H 0.8430 0.8274 1.1046 0.067 Uiso 1 1 calc R
H33B H 0.7444 0.8440 1.1641 0.067 Uiso 1 1 calc R
H33C H 0.7596 0.9325 1.1087 0.067 Uiso 1 1 calc R
C34 C 0.5098(8) 0.7343(7) 1.1330(5) 0.044(2) Uani 1 1 d .
H34A H 0.5497 0.6782 1.1594 0.067 Uiso 1 1 calc R
H34B H 0.4207 0.7169 1.1228 0.067 Uiso 1 1 calc R
H34C H 0.5310 0.8108 1.1685 0.067 Uiso 1 1 calc R
C35 C 0.362(2) -0.0138(10) 0.5943(9) 0.194(11) Uani 1 1 d .
H35A H 0.3011 -0.0531 0.6178 0.233 Uiso 1 1 calc R
H35B H 0.4405 -0.0466 0.6070 0.233 Uiso 1 1 calc R
Cl1 Cl 0.3791(3) 0.1149(3) 0.6438(2) 0.1006(12) Uani 1 1 d .
Cl2 Cl 0.3174(4) -0.0530(2) 0.4918(2) 0.0982(12) Uani 1 1 d .
C36 C 0.2422(8) 0.9502(8) 0.2091(6) 0.057(3) Uani 1 1 d .
H36A H 0.2448 0.9079 0.1528 0.068 Uiso 1 1 calc R
H36B H 0.3112 1.0102 0.2259 0.068 Uiso 1 1 calc R
Cl3 Cl 0.2597(3) 0.8571(3) 0.2735(2) 0.0906(10) Uani 1 1 d .
Cl4 Cl 0.1042(3) 1.0138(2) 0.2107(2) 0.0821(10) Uani 1 1 d .
C37 C 0.9342(10) 0.3831(9) 0.8877(9) 0.089(4) Uani 1 1 d .
H37A H 0.9265 0.3550 0.9369 0.107 Uiso 1 1 calc R
H37B H 0.9287 0.3156 0.8417 0.107 Uiso 1 1 calc R
Cl5 Cl 0.8143(5) 0.4605(4) 0.8680(3) 0.165(2) Uani 1 1 d .
Cl6 Cl 1.0727(4) 0.4525(5) 0.9023(4) 0.222(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'
O O 0.0106 0.0060 '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_site_symmetry_1
_geom_angle_site_symmetry_3
O5 Ta1 O5 75.2(2) . 2_566
O5 Ta1 O1 102.8(2) . .
O5 Ta1 O1 81.14(18) 2_566 .
O5 Ta1 O3 104.67(19) . .
O5 Ta1 O3 81.31(18) 2_566 .
O1 Ta1 O3 142.21(19) . .
O5 Ta1 N1 147.03(19) . .
O5 Ta1 N1 71.89(19) 2_566 .
O1 Ta1 N1 71.3(2) . .
O3 Ta1 N1 71.49(19) . .
O5 Ta1 C12 93.5(2) . .
O5 Ta1 C12 150.2(2) 2_566 .
O1 Ta1 C12 128.5(2) . .
O3 Ta1 C12 75.0(2) . .
N1 Ta1 C12 115.9(2) . .
O5 Ta1 C8 125.7(2) . .
O5 Ta1 C8 153.2(2) 2_566 .
O1 Ta1 C8 106.8(2) . .
O3 Ta1 C8 77.1(2) . .
N1 Ta1 C8 86.2(2) . .
C12 Ta1 C8 33.3(2) . .
O5 Ta1 C10 90.7(2) . .
O5 Ta1 C10 149.9(2) 2_566 .
O1 Ta1 C10 76.2(2) . .
O3 Ta1 C10 128.5(2) . .
N1 Ta1 C10 117.8(2) . .
C12 Ta1 C10 54.9(2) . .
C8 Ta1 C10 55.0(2) . .
O5 Ta1 C9 123.7(2) . .
O5 Ta1 C9 153.0(2) 2_566 .
O1 Ta1 C9 76.1(2) . .
O3 Ta1 C9 108.5(2) . .
N1 Ta1 C9 87.2(2) . .
C12 Ta1 C9 54.8(2) . .
C8 Ta1 C9 32.8(2) . .
C10 Ta1 C9 33.4(3) . .
O5 Ta1 C11 74.0(2) . .
O5 Ta1 C11 149.1(2) 2_566 .
O1 Ta1 C11 107.0(2) . .
O3 Ta1 C11 105.2(2) . .
N1 Ta1 C11 138.9(2) . .
C12 Ta1 C11 32.6(2) . .
C8 Ta1 C11 54.2(3) . .
C10 Ta1 C11 32.6(2) . .
C9 Ta1 C11 54.2(3) . .
O5 Ta1 Ta1 39.76(13) . 2_566
O5 Ta1 Ta1 35.40(14) 2_566 2_566
O1 Ta1 Ta1 91.74(12) . 2_566
O3 Ta1 Ta1 92.97(12) . 2_566
N1 Ta1 Ta1 107.29(13) . 2_566
C12 Ta1 Ta1 127.63(16) . 2_566
C8 Ta1 Ta1 160.06(18) . 2_566
C10 Ta1 Ta1 125.45(18) . 2_566
C9 Ta1 Ta1 157.3(2) . 2_566
C11 Ta1 Ta1 113.77(18) . 2_566
O10 Ta2 O8 104.18(19) . .
O10 Ta2 O10 75.0(2) . 2_677
O8 Ta2 O10 81.25(19) . 2_677
O10 Ta2 O6 103.0(2) . .
O8 Ta2 O6 142.40(18) . .
O10 Ta2 O6 81.30(18) 2_677 .
O10 Ta2 N2 147.38(19) . .
O8 Ta2 N2 71.6(2) . .
O10 Ta2 N2 72.39(18) 2_677 .
O6 Ta2 N2 71.42(19) . .
O10 Ta2 C29 93.2(2) . .
O8 Ta2 C29 75.1(2) . .
O10 Ta2 C29 150.1(2) 2_677 .
O6 Ta2 C29 128.5(2) . .
N2 Ta2 C29 115.7(2) . .
O10 Ta2 C27 91.6(2) . .
O8 Ta2 C27 128.5(2) . .
O10 Ta2 C27 150.0(2) 2_677 .
O6 Ta2 C27 75.8(2) . .
N2 Ta2 C27 116.8(2) . .
C29 Ta2 C27 55.0(3) . .
O10 Ta2 C25 126.1(2) . .
O8 Ta2 C25 76.7(2) . .
O10 Ta2 C25 152.6(2) 2_677 .
O6 Ta2 C25 106.8(2) . .
N2 Ta2 C25 85.3(2) . .
C29 Ta2 C25 33.7(2) . .
C27 Ta2 C25 55.2(2) . .
O10 Ta2 C26 124.7(2) . .
O8 Ta2 C26 108.1(2) . .
O10 Ta2 C26 152.6(2) 2_677 .
O6 Ta2 C26 75.9(2) . .
N2 Ta2 C26 86.0(2) . .
C29 Ta2 C26 55.2(3) . .
C27 Ta2 C26 33.6(2) . .
C25 Ta2 C26 32.9(2) . .
O10 Ta2 C28 73.9(2) . .
O8 Ta2 C28 105.7(2) . .
O10 Ta2 C28 148.88(19) 2_677 .
O6 Ta2 C28 106.4(2) . .
N2 Ta2 C28 138.7(2) . .
C29 Ta2 C28 33.1(2) . .
C27 Ta2 C28 32.7(3) . .
C25 Ta2 C28 55.2(2) . .
C26 Ta2 C28 54.9(2) . .
O10 Ta2 Ta2 39.64(14) . 2_677
O8 Ta2 Ta2 92.65(13) . 2_677
O10 Ta2 Ta2 35.36(12) 2_677 2_677
O6 Ta2 Ta2 92.02(12) . 2_677
N2 Ta2 Ta2 107.75(13) . 2_677
C29 Ta2 Ta2 127.33(18) . 2_677
C27 Ta2 Ta2 126.04(17) . 2_677
C25 Ta2 Ta2 159.94(18) . 2_677
C26 Ta2 Ta2 158.10(16) . 2_677
C28 Ta2 Ta2 113.52(15) . 2_677
C6 N1 C2 120.1(6) . .
C6 N1 Ta1 119.3(5) . .
C2 N1 Ta1 118.6(4) . .
C23 N2 C19 121.1(6) . .
C23 N2 Ta2 118.5(4) . .
C19 N2 Ta2 118.3(5) . .
C7 O1 Ta1 124.8(5) . .
C1 O3 Ta1 125.4(4) . .
Ta1 O5 Ta1 104.8(2) . 2_566
C24 O6 Ta2 124.7(4) . .
C18 O8 Ta2 124.8(5) . .
Ta2 O10 Ta2 105.0(2) . 2_677
O4 C1 O3 124.4(7) . .
O4 C1 C2 123.5(8) . .
O3 C1 C2 112.2(6) . .
N1 C2 C3 122.0(6) . .
N1 C2 C1 112.2(7) . .
C3 C2 C1 125.2(7) . .
C4 C3 C2 116.4(7) . .
C5 C4 C3 120.9(8) . .
C6 C5 C4 118.6(7) . .
N1 C6 C5 121.9(7) . .
N1 C6 C7 110.5(6) . .
C5 C6 C7 127.2(7) . .
O2 C7 O1 125.2(8) . .
O2 C7 C6 121.3(7) . .
O1 C7 C6 113.4(6) . .
C9 C8 C12 108.1(7) . .
C9 C8 C13 126.4(8) . .
C12 C8 C13 125.2(7) . .
C9 C8 Ta1 73.9(4) . .
C12 C8 Ta1 73.3(4) . .
C13 C8 Ta1 123.1(5) . .
C8 C9 C10 107.9(7) . .
C8 C9 C14 127.1(8) . .
C10 C9 C14 124.8(7) . .
C8 C9 Ta1 73.2(4) . .
C10 C9 Ta1 73.1(4) . .
C14 C9 Ta1 122.6(5) . .
C11 C10 C9 107.0(7) . .
C11 C10 C15 126.2(8) . .
C9 C10 C15 126.6(7) . .
C11 C10 Ta1 74.5(4) . .
C9 C10 Ta1 73.6(4) . .
C15 C10 Ta1 121.6(5) . .
C10 C11 C12 109.5(7) . .
C10 C11 C16 123.7(8) . .
C12 C11 C16 126.8(7) . .
C10 C11 Ta1 72.9(4) . .
C12 C11 Ta1 72.7(4) . .
C16 C11 Ta1 121.5(5) . .
C11 C12 C8 107.3(6) . .
C11 C12 C17 125.3(7) . .
C8 C12 C17 127.3(8) . .
C11 C12 Ta1 74.7(4) . .
C8 C12 Ta1 73.4(4) . .
C17 C12 Ta1 120.7(5) . .
O9 C18 O8 124.2(8) . .
O9 C18 C19 122.8(7) . .
O8 C18 C19 113.0(6) . .
N2 C19 C20 120.3(7) . .
N2 C19 C18 112.0(6) . .
C20 C19 C18 127.0(7) . .
C19 C20 C21 119.0(7) . .
C22 C21 C20 120.3(7) . .
C21 C22 C23 117.8(8) . .
N2 C23 C22 121.3(7) . .
N2 C23 C24 111.9(6) . .
C22 C23 C24 126.3(7) . .
O7 C24 O6 124.2(7) . .
O7 C24 C23 122.6(7) . .
O6 C24 C23 113.2(7) . .
C26 C25 C29 107.8(6) . .
C26 C25 C30 126.6(7) . .
C29 C25 C30 125.4(7) . .
C26 C25 Ta2 73.7(4) . .
C29 C25 Ta2 72.8(4) . .
C30 C25 Ta2 123.7(5) . .
C25 C26 C27 107.8(7) . .
C25 C26 C31 125.1(7) . .
C27 C26 C31 126.9(7) . .
C25 C26 Ta2 73.3(4) . .
C27 C26 Ta2 72.8(4) . .
C31 C26 Ta2 123.5(5) . .
C28 C27 C26 108.6(7) . .
C28 C27 C32 124.6(7) . .
C26 C27 C32 126.6(8) . .
C28 C27 Ta2 75.4(4) . .
C26 C27 Ta2 73.6(4) . .
C32 C27 Ta2 121.0(5) . .
C27 C28 C29 107.6(6) . .
C27 C28 C33 126.2(7) . .
C29 C28 C33 126.2(8) . .
C27 C28 Ta2 71.9(4) . .
C29 C28 Ta2 71.5(4) . .
C33 C28 Ta2 121.5(4) . .
C28 C29 C25 108.1(7) . .
C28 C29 C34 125.8(7) . .
C25 C29 C34 125.8(7) . .
C28 C29 Ta2 75.4(4) . .
C25 C29 Ta2 73.5(4) . .
C34 C29 Ta2 121.9(5) . .
Cl1 C35 Cl2 122.9(8) . .
Cl3 C36 Cl4 111.8(5) . .
Cl6 C37 Cl5 115.3(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ta1 O5 1.869(5) .
Ta1 O5 2.063(4) 2_566
Ta1 O1 2.066(4) .
Ta1 O3 2.071(5) .
Ta1 N1 2.226(6) .
Ta1 C12 2.474(7) .
Ta1 C8 2.476(7) .
Ta1 C10 2.479(7) .
Ta1 C9 2.486(6) .
Ta1 C11 2.499(7) .
Ta1 Ta1 3.1180(6) 2_566
Ta2 O10 1.872(4) .
Ta2 O8 2.063(5) .
Ta2 O10 2.064(4) 2_677
Ta2 O6 2.069(5) .
Ta2 N2 2.238(6) .
Ta2 C29 2.465(7) .
Ta2 C27 2.470(7) .
Ta2 C25 2.475(6) .
Ta2 C26 2.480(7) .
Ta2 C28 2.515(7) .
Ta2 Ta2 3.1249(6) 2_677
N1 C6 1.326(8) .
N1 C2 1.339(9) .
N2 C23 1.322(9) .
N2 C19 1.339(9) .
O1 C7 1.294(8) .
O2 C7 1.219(8) .
O3 C1 1.314(9) .
O4 C1 1.202(9) .
O5 Ta1 2.063(4) 2_566
O6 C24 1.305(9) .
O7 C24 1.212(9) .
O8 C18 1.326(8) .
O9 C18 1.207(8) .
O10 Ta2 2.064(4) 2_677
C1 C2 1.510(10) .
C2 C3 1.401(11) .
C3 C4 1.392(11) .
C4 C5 1.376(11) .
C5 C6 1.371(11) .
C6 C7 1.525(11) .
C8 C9 1.402(10) .
C8 C12 1.418(10) .
C8 C13 1.489(11) .
C9 C10 1.427(11) .
C9 C14 1.494(10) .
C10 C11 1.398(10) .
C10 C15 1.494(11) .
C11 C12 1.398(11) .
C11 C16 1.513(11) .
C12 C17 1.504(10) .
C18 C19 1.499(10) .
C19 C20 1.374(10) .
C20 C21 1.376(11) .
C21 C22 1.375(11) .
C22 C23 1.389(10) .
C23 C24 1.510(9) .
C25 C26 1.404(10) .
C25 C29 1.433(10) .
C25 C30 1.489(9) .
C26 C27 1.433(10) .
C26 C31 1.480(11) .
C27 C28 1.404(11) .
C27 C32 1.511(11) .
C28 C29 1.421(10) .
C28 C33 1.508(10) .
C29 C34 1.500(11) .
C35 Cl1 1.581(12) .
C35 Cl2 1.695(13) .
C36 Cl3 1.740(10) .
C36 Cl4 1.744(10) .
C37 Cl6 1.670(11) .
C37 Cl5 1.695(12) .
