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#$Date: 2025-04-05 06:00:24 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298896 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/77/7717727.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_7717727
loop_
_publ_author_name
'Pavlidis, Sotirios'
'Alasadi, Jasmin'
'Opis-Basilio, Amanda'
'Abbenseth, Josh'
_publ_section_title
;
 Two-fold proton coupled electron transfer of a Ta(V) aniline complex
 mediated by a redox active NNN pincer ligand.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2421
_journal_page_last               2429
_journal_paper_doi               10.1039/d4dt03281k
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C30 H38 Cl3 N3 Ta'
_chemical_formula_weight         727.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-12-13 deposited with the CCDC.	2024-12-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.4230(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.2427(5)
_cell_length_b                   17.3990(5)
_cell_length_c                   16.6559(4)
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    102(2)
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.34
_cell_volume                     6054.5(3)
_computing_data_collection       'Bruker APEX2'
_computing_molecular_graphics
'Mercury (P. A. Wood, J. Appl. Cryst., 53, 226-235, 2020)'
_computing_publication_material
'FinalCif (Kratzert, https://dkratzert.de/finalcif.html)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      102(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0900
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            109358
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.334
_diffrn_reflns_theta_min         1.950
_exptl_absorpt_coefficient_mu    3.919
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6123
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0984 before and 0.0716 after correction.
The Ratio of minimum to maximum transmission is 0.8211.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_description       block
_exptl_crystal_F_000             2904
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.829
_refine_diff_density_min         -1.472
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         15075
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0260P)²+17.3379P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0842
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11916
_reflns_number_total             15075
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03281k3.cif
_cod_data_source_block           mo_ja24_sp_iii_01_0ma_a
_cod_depositor_comments
'Adding full bibliography for 7717726--7717728.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7717727
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.591
_shelx_estimated_absorpt_t_max   0.799
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ta1 Ta 0.37727(2) 0.23585(2) 0.54748(2) 0.01976(5) Uani 1 1 d . . . . .
Ta2 Ta 0.24512(2) 0.78126(2) 0.36840(2) 0.01941(5) Uani 1 1 d . . . . .
Cl1 Cl 0.31240(6) 0.17066(7) 0.63251(7) 0.0299(3) Uani 1 1 d . . . . .
Cl2 Cl 0.42889(7) 0.11551(7) 0.54116(8) 0.0394(3) Uani 1 1 d . . . . .
Cl3 Cl 0.44045(6) 0.29283(8) 0.45940(7) 0.0322(3) Uani 1 1 d . . . . .
Cl4 Cl 0.16724(6) 0.75837(7) 0.45148(7) 0.0304(2) Uani 1 1 d . . . . .
Cl5 Cl 0.22068(7) 0.91557(7) 0.37120(7) 0.0328(3) Uani 1 1 d . . . . .
Cl6 Cl 0.32374(6) 0.82096(7) 0.28929(7) 0.0271(2) Uani 1 1 d . . . . .
N1 N 0.42632(17) 0.2908(2) 0.6468(2) 0.0201(7) Uani 1 1 d . . . . .
N2 N 0.32324(17) 0.3345(2) 0.5701(2) 0.0171(7) Uani 1 1 d . . . . .
N3 N 0.29744(18) 0.2405(2) 0.4603(2) 0.0206(8) Uani 1 1 d . . . . .
N4 N 0.18578(17) 0.7420(2) 0.2668(2) 0.0200(7) Uani 1 1 d . . . . .
N5 N 0.27126(17) 0.6650(2) 0.3478(2) 0.0186(7) Uani 1 1 d . . . . .
N6 N 0.31604(17) 0.7495(2) 0.4615(2) 0.0201(7) Uani 1 1 d . . . . .
C1 C 0.3432(2) 0.3776(2) 0.6381(2) 0.0180(8) Uani 1 1 d . . . . .
C2 C 0.4026(2) 0.3528(2) 0.6823(3) 0.0201(9) Uani 1 1 d . . . . .
C3 C 0.4281(2) 0.3927(2) 0.7551(3) 0.0224(9) Uani 1 1 d . . . . .
H3 H 0.467663 0.377204 0.787169 0.027 Uiso 1 1 calc R U . . .
C4 C 0.3948(2) 0.4544(3) 0.7792(3) 0.0254(10) Uani 1 1 d . . . . .
C5 C 0.3351(2) 0.4770(3) 0.7332(3) 0.0252(10) Uani 1 1 d . . . . .
H5 H 0.313350 0.519552 0.751159 0.030 Uiso 1 1 calc R U . . .
C6 C 0.3075(2) 0.4388(2) 0.6626(3) 0.0201(9) Uani 1 1 d . . . . .
C7 C 0.2423(2) 0.4606(2) 0.6127(3) 0.0199(9) Uani 1 1 d . . . . .
C8 C 0.2207(2) 0.4013(2) 0.5446(3) 0.0202(9) Uani 1 1 d . . . . .
C9 C 0.1602(2) 0.4011(3) 0.4971(3) 0.0241(9) Uani 1 1 d . . . . .
H9 H 0.129899 0.438477 0.506863 0.029 Uiso 1 1 calc R U . . .
C10 C 0.1424(2) 0.3461(3) 0.4343(3) 0.0277(10) Uani 1 1 d . . . . .
C11 C 0.1860(2) 0.2921(3) 0.4161(3) 0.0242(9) Uani 1 1 d . . . . .
H11 H 0.174003 0.257003 0.372282 0.029 Uiso 1 1 calc R U . . .
C12 C 0.2475(2) 0.2899(2) 0.4631(3) 0.0197(9) Uani 1 1 d . . . . .
C13 C 0.2628(2) 0.3444(2) 0.5273(2) 0.0186(8) Uani 1 1 d . . . . .
C14 C 0.4221(3) 0.4993(3) 0.8542(3) 0.0342(12) Uani 1 1 d . . . . .
H14A H 0.389064 0.506457 0.887759 0.051 Uiso 1 1 calc R U . . .
H14B H 0.436589 0.549635 0.838362 0.051 Uiso 1 1 calc R U . . .
H14C H 0.458353 0.471278 0.885652 0.051 Uiso 1 1 calc R U . . .
C15 C 0.1925(2) 0.4650(3) 0.6688(3) 0.0290(10) Uani 1 1 d . . . . .
H15A H 0.188724 0.414608 0.693823 0.043 Uiso 1 1 calc R U . . .
H15B H 0.150989 0.479902 0.636751 0.043 Uiso 1 1 calc R U . . .
H15C H 0.206080 0.503216 0.711619 0.043 Uiso 1 1 calc R U . . .
C16 C 0.2481(2) 0.5395(3) 0.5721(3) 0.0269(10) Uani 1 1 d . . . . .
H16A H 0.278791 0.535731 0.534833 0.040 Uiso 1 1 calc R U . . .
H16B H 0.263046 0.577889 0.614280 0.040 Uiso 1 1 calc R U . . .
H16C H 0.206209 0.554849 0.541417 0.040 Uiso 1 1 calc R U . . .
C17 C 0.0742(2) 0.3444(3) 0.3896(4) 0.0379(13) Uani 1 1 d . . . . .
H17A H 0.073499 0.333804 0.331627 0.057 Uiso 1 1 calc R U . . .
H17B H 0.054027 0.394249 0.395312 0.057 Uiso 1 1 calc R U . . .
H17C H 0.050740 0.304007 0.412677 0.057 Uiso 1 1 calc R U . . .
C18 C 0.4924(2) 0.2610(3) 0.6754(3) 0.0243(9) Uani 1 1 d . . . . .
H18 H 0.499774 0.222143 0.633811 0.029 Uiso 1 1 calc R U . . .
C19 C 0.4970(3) 0.2168(3) 0.7553(3) 0.0335(11) Uani 1 1 d . . . . .
H19A H 0.539556 0.193677 0.769910 0.050 Uiso 1 1 calc R U . . .
H19B H 0.464395 0.176311 0.748769 0.050 Uiso 1 1 calc R U . . .
H19C H 0.489864 0.252133 0.798665 0.050 Uiso 1 1 calc R U . . .
C20 C 0.5430(2) 0.3223(3) 0.6745(3) 0.0335(11) Uani 1 1 d . . . . .
H20A H 0.585547 0.298577 0.685269 0.050 Uiso 1 1 calc R U . . .
H20B H 0.540018 0.360618 0.716836 0.050 Uiso 1 1 calc R U . . .
H20C H 0.536208 0.347424 0.620989 0.050 Uiso 1 1 calc R U . . .
C21 C 0.2974(2) 0.1831(3) 0.3939(3) 0.0233(9) Uani 1 1 d . . . . .
H21 H 0.340888 0.159201 0.404466 0.028 Uiso 1 1 calc R U . . .
C22 C 0.2505(3) 0.1176(3) 0.3981(3) 0.0319(11) Uani 1 1 d . . . . .
H22A H 0.256617 0.077703 0.358674 0.048 Uiso 1 1 calc R U . . .
H22B H 0.206611 0.137186 0.385035 0.048 Uiso 1 1 calc R U . . .
H22C H 0.258221 0.095765 0.453234 0.048 Uiso 1 1 calc R U . . .
C23 C 0.2909(3) 0.2216(3) 0.3109(3) 0.0291(10) Uani 1 1 d . . . . .
H23A H 0.294059 0.182764 0.269201 0.044 Uiso 1 1 calc R U . . .
H23B H 0.325088 0.259598 0.312066 0.044 Uiso 1 1 calc R U . . .
H23C H 0.249213 0.247356 0.297773 0.044 Uiso 1 1 calc R U . . .
C24 C 0.2439(2) 0.6286(2) 0.2784(2) 0.0182(8) Uani 1 1 d . . . . .
C25 C 0.1950(2) 0.6725(2) 0.2306(3) 0.0187(8) Uani 1 1 d . . . . .
C26 C 0.1652(2) 0.6419(3) 0.1563(3) 0.0245(10) Uani 1 1 d . . . . .
H26 H 0.132235 0.669756 0.122434 0.029 Uiso 1 1 calc R U . . .
C27 C 0.1838(2) 0.5701(3) 0.1317(3) 0.0252(10) Uani 1 1 d . . . . .
C28 C 0.2316(2) 0.5274(3) 0.1818(3) 0.0258(10) Uani 1 1 d . . . . .
H28 H 0.243031 0.478344 0.163852 0.031 Uiso 1 1 calc R U . . .
C29 C 0.2625(2) 0.5548(2) 0.2567(3) 0.0198(9) Uani 1 1 d . . . . .
C30 C 0.3137(2) 0.5090(3) 0.3139(3) 0.0217(9) Uani 1 1 d . . . . .
C31 C 0.3398(2) 0.5545(2) 0.3912(2) 0.0186(8) Uani 1 1 d . . . . .
C32 C 0.3848(2) 0.5262(3) 0.4541(3) 0.0221(9) Uani 1 1 d . . . . .
H32 H 0.399179 0.474750 0.451021 0.027 Uiso 1 1 calc R U . . .
C33 C 0.4103(2) 0.5709(3) 0.5229(3) 0.0222(9) Uani 1 1 d . . . . .
C34 C 0.3911(2) 0.6463(3) 0.5297(3) 0.0231(9) Uani 1 1 d . . . . .
H34 H 0.409677 0.676534 0.575357 0.028 Uiso 1 1 calc R U . . .
C35 C 0.3437(2) 0.6779(3) 0.4685(3) 0.0206(9) Uani 1 1 d . . . . .
C36 C 0.3183(2) 0.6301(2) 0.4010(2) 0.0178(8) Uani 1 1 d . . . . .
C37 C 0.1515(3) 0.5373(3) 0.0506(3) 0.0362(12) Uani 1 1 d . . . . .
H37A H 0.181713 0.504548 0.028417 0.054 Uiso 1 1 calc R U . . .
H37B H 0.137402 0.579374 0.012457 0.054 Uiso 1 1 calc R U . . .
H37C H 0.114305 0.506726 0.058444 0.054 Uiso 1 1 calc R U . . .
C38 C 0.2830(2) 0.4342(3) 0.3371(3) 0.0292(11) Uani 1 1 d . . . . .
H38A H 0.315213 0.403319 0.372555 0.044 Uiso 1 1 calc R U . . .
H38B H 0.266177 0.405014 0.287448 0.044 Uiso 1 1 calc R U . . .
H38C H 0.247920 0.446429 0.365913 0.044 Uiso 1 1 calc R U . . .
C39 C 0.3690(2) 0.4901(3) 0.2690(3) 0.0310(11) Uani 1 1 d . . . . .
H39A H 0.401026 0.458859 0.304369 0.046 Uiso 1 1 calc R U . . .
H39B H 0.388848 0.537963 0.254975 0.046 Uiso 1 1 calc R U . . .
H39C H 0.352447 0.461486 0.218923 0.046 Uiso 1 1 calc R U . . .
C40 C 0.4578(2) 0.5362(3) 0.5915(3) 0.0279(10) Uani 1 1 d . . . . .
H40A H 0.491649 0.573582 0.610786 0.042 Uiso 1 1 calc R U . . .
H40B H 0.476725 0.490061 0.571717 0.042 Uiso 1 1 calc R U . . .
H40C H 0.435993 0.522232 0.636426 0.042 Uiso 1 1 calc R U . . .
C41 C 0.1281(2) 0.7902(3) 0.2372(3) 0.0282(10) Uani 1 1 d . . . . .
H41 H 0.129227 0.832475 0.278043 0.034 Uiso 1 1 calc R U . . .
C42 C 0.0672(3) 0.7463(4) 0.2393(4) 0.0417(13) Uani 1 1 d . . . . .
H42A H 0.031015 0.782181 0.232461 0.062 Uiso 1 1 calc R U . . .
H42B H 0.070608 0.719842 0.291843 0.062 Uiso 1 1 calc R U . . .
H42C H 0.060315 0.708492 0.194999 0.062 Uiso 1 1 calc R U . . .
C43 C 0.1309(3) 0.8292(3) 0.1570(3) 0.0360(12) Uani 1 1 d . . . . .
H43A H 0.095956 0.866518 0.144648 0.054 Uiso 1 1 calc R U . . .
H43B H 0.126679 0.790653 0.113446 0.054 Uiso 1 1 calc R U . . .
H43C H 0.172029 0.855839 0.160775 0.054 Uiso 1 1 calc R U . . .
C44 C 0.3346(2) 0.8114(3) 0.5221(3) 0.0285(10) Uani 1 1 d . . . . .
H44 H 0.306238 0.855965 0.502405 0.034 Uiso 1 1 calc R U . . .
C45 C 0.3201(3) 0.7913(3) 0.6053(3) 0.0366(12) Uani 1 1 d . . . . .
H45A H 0.323448 0.837623 0.639292 0.055 Uiso 1 1 calc R U . . .
H45B H 0.350797 0.752804 0.631307 0.055 Uiso 1 1 calc R U . . .
H45C H 0.276605 0.770518 0.599064 0.055 Uiso 1 1 calc R U . . .
C46 C 0.4026(3) 0.8394(3) 0.5224(3) 0.0372(12) Uani 1 1 d . . . . .
H46A H 0.411299 0.884543 0.557793 0.056 Uiso 1 1 calc R U . . .
H46B H 0.407273 0.853071 0.466722 0.056 Uiso 1 1 calc R U . . .
H46C H 0.432961 0.798403 0.542880 0.056 Uiso 1 1 calc R U . . .
C47 C 0.1377(5) 0.2403(7) 0.6636(6) 0.062(3) Uani 0.700(5) 1 d D . P A 1
H47A H 0.114455 0.280091 0.688080 0.074 Uiso 0.700(5) 1 calc R U P A 1
H47B H 0.175930 0.262889 0.647833 0.074 Uiso 0.700(5) 1 calc R U P A 1
H47C H 0.150418 0.199158 0.703392 0.074 Uiso 0.700(5) 1 calc R U P A 1
C48 C 0.0950(4) 0.2079(5) 0.5892(5) 0.0479(9) Uani 0.700(5) 1 d D . P A 1
C49 C 0.1206(4) 0.1655(6) 0.5335(6) 0.0479(9) Uani 0.700(5) 1 d D . P A 1
H49 H 0.165650 0.159687 0.539824 0.057 Uiso 0.700(5) 1 calc R U P A 1
C50 C 0.0807(4) 0.1310(5) 0.4675(6) 0.0479(9) Uani 0.700(5) 1 d D . P A 1
H50 H 0.098919 0.101563 0.429441 0.057 Uiso 0.700(5) 1 calc R U P A 1
C51 C 0.0165(4) 0.1390(5) 0.4573(5) 0.0479(9) Uani 0.700(5) 1 d D . P A 1
H51 H -0.010573 0.115087 0.412624 0.057 Uiso 0.700(5) 1 calc R U P A 1
C52 C -0.0091(4) 0.1822(5) 0.5126(5) 0.0479(9) Uani 0.700(5) 1 d D . P A 1
H52 H -0.054205 0.188272 0.505845 0.057 Uiso 0.700(5) 1 calc R U P A 1
C53 C 0.0297(4) 0.2167(5) 0.5775(6) 0.0479(9) Uani 0.700(5) 1 d D . P A 1
H53 H 0.011223 0.246984 0.614701 0.057 Uiso 0.700(5) 1 calc R U P A 1
C47A C 0.0623(12) 0.1301(14) 0.4224(11) 0.062(3) Uani 0.300(5) 1 d D . P A 2
H47D H 0.018268 0.111424 0.407134 0.093 Uiso 0.300(5) 1 calc R U P A 2
H47E H 0.091911 0.086355 0.427764 0.093 Uiso 0.300(5) 1 calc R U P A 2
H47F H 0.072002 0.165042 0.380139 0.093 Uiso 0.300(5) 1 calc R U P A 2
C48A C 0.0699(8) 0.1726(11) 0.5035(10) 0.0479(9) Uani 0.300(5) 1 d D . P A 2
C49A C 0.1292(8) 0.1812(15) 0.5532(13) 0.0479(9) Uani 0.300(5) 1 d D . P A 2
H49A H 0.165387 0.156330 0.538682 0.057 Uiso 0.300(5) 1 calc R U P A 2
C50A C 0.1371(8) 0.2254(12) 0.6237(12) 0.0479(9) Uani 0.300(5) 1 d D . P A 2
H50A H 0.178016 0.230660 0.657294 0.057 Uiso 0.300(5) 1 calc R U P A 2
C51A C 0.0846(8) 0.2613(11) 0.6441(11) 0.0479(9) Uani 0.300(5) 1 d D . P A 2
H51A H 0.088974 0.291328 0.692441 0.057 Uiso 0.300(5) 1 calc R U P A 2
C52A C 0.0247(8) 0.2537(12) 0.5935(11) 0.0479(9) Uani 0.300(5) 1 d D . P A 2
H52A H -0.011753 0.277733 0.608001 0.057 Uiso 0.300(5) 1 calc R U P A 2
C53A C 0.0187(8) 0.2120(12) 0.5238(11) 0.0479(9) Uani 0.300(5) 1 d D . P A 2
H53A H -0.021660 0.209884 0.488239 0.057 Uiso 0.300(5) 1 calc R U P A 2
C54 C 0.0047(7) 0.4578(8) 0.1752(8) 0.0669(12) Uani 0.572(6) 1 d D . P B 3
H54A H 0.030817 0.473566 0.135202 0.100 Uiso 0.572(6) 1 calc R U P B 3
H54B H -0.040589 0.467132 0.152849 0.100 Uiso 0.572(6) 1 calc R U P B 3
H54C H 0.011326 0.403009 0.187287 0.100 Uiso 0.572(6) 1 calc R U P B 3
C55 C 0.0236(5) 0.5029(7) 0.2512(7) 0.0669(12) Uani 0.572(6) 1 d D . P B 3
C56 C -0.0234(6) 0.5290(11) 0.2937(12) 0.0669(12) Uani 0.572(6) 1 d D . P B 3
H56 H -0.067244 0.519478 0.272169 0.080 Uiso 0.572(6) 1 calc R U P B 3
C57 C -0.0071(6) 0.5683(7) 0.3664(8) 0.0669(12) Uani 0.572(6) 1 d D . P B 3
H57 H -0.039918 0.585785 0.393848 0.080 Uiso 0.572(6) 1 calc R U P B 3
C58 C 0.0556(6) 0.5823(8) 0.3995(8) 0.0669(12) Uani 0.572(6) 1 d D . P B 3
H58 H 0.066734 0.608728 0.450009 0.080 Uiso 0.572(6) 1 calc R U P B 3
C59 C 0.1042(6) 0.5562(9) 0.3560(9) 0.0669(12) Uani 0.572(6) 1 d D . P B 3
H59 H 0.148201 0.565975 0.376399 0.080 Uiso 0.572(6) 1 calc R U P B 3
C60 C 0.0862(5) 0.5182(8) 0.2866(8) 0.0669(12) Uani 0.572(6) 1 d D . P B 3
H60 H 0.118893 0.500016 0.259342 0.080 Uiso 0.572(6) 1 calc R U P B 3
C54A C 0.0919(8) 0.5744(11) 0.3765(11) 0.0669(12) Uani 0.428(6) 1 d D . P B 4
H54D H 0.125123 0.538784 0.402822 0.080 Uiso 0.428(6) 1 calc R U P B 4
H54E H 0.065615 0.590601 0.416116 0.080 Uiso 0.428(6) 1 calc R U P B 4
H54F H 0.112154 0.619522 0.356774 0.080 Uiso 0.428(6) 1 calc R U P B 4
C55A C 0.0506(7) 0.5350(9) 0.3061(9) 0.0669(12) Uani 0.428(6) 1 d D . P B 4
C56A C -0.0158(7) 0.5396(15) 0.2980(16) 0.0669(12) Uani 0.428(6) 1 d D . P B 4
H56A H -0.034396 0.569095 0.335681 0.080 Uiso 0.428(6) 1 calc R U P B 4
C57A C -0.0542(7) 0.5012(9) 0.2354(10) 0.0669(12) Uani 0.428(6) 1 d D . P B 4
H57A H -0.099313 0.504934 0.230535 0.080 Uiso 0.428(6) 1 calc R U P B 4
C58A C -0.0297(8) 0.4582(10) 0.1803(10) 0.0669(12) Uani 0.428(6) 1 d D . P B 4
H58A H -0.056673 0.429790 0.138998 0.080 Uiso 0.428(6) 1 calc R U P B 4
C59A C 0.0385(8) 0.4574(10) 0.1869(11) 0.0669(12) Uani 0.428(6) 1 d D . P B 4
H59A H 0.057502 0.430417 0.147775 0.080 Uiso 0.428(6) 1 calc R U P B 4
C60A C 0.0748(7) 0.4942(10) 0.2476(10) 0.0669(12) Uani 0.428(6) 1 d D . P B 4
H60A H 0.119917 0.492464 0.251027 0.080 Uiso 0.428(6) 1 calc R U P B 4
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'
Cl Cl 0.1484 0.1585 '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
N3 Ta1 N1 143.73(14) . . ?
N3 Ta1 N2 71.77(14) . . ?
N1 Ta1 N2 71.98(14) . . ?
N3 Ta1 Cl2 109.70(11) . . ?
N1 Ta1 Cl2 106.17(11) . . ?
N2 Ta1 Cl2 169.62(10) . . ?
N3 Ta1 Cl3 91.95(11) . . ?
N1 Ta1 Cl3 92.44(11) . . ?
N2 Ta1 Cl3 98.91(10) . . ?
Cl2 Ta1 Cl3 91.35(5) . . ?
N3 Ta1 Cl1 86.95(11) . . ?
N1 Ta1 Cl1 90.38(11) . . ?
N2 Ta1 Cl1 83.86(10) . . ?
Cl2 Ta1 Cl1 85.95(5) . . ?
Cl3 Ta1 Cl1 176.55(4) . . ?
N6 Ta2 N4 143.53(14) . . ?
N6 Ta2 N5 71.80(14) . . ?
N4 Ta2 N5 71.89(14) . . ?
N6 Ta2 Cl4 90.47(11) . . ?
N4 Ta2 Cl4 92.06(11) . . ?
N5 Ta2 Cl4 99.38(10) . . ?
N6 Ta2 Cl5 112.55(11) . . ?
N4 Ta2 Cl5 103.88(11) . . ?
N5 Ta2 Cl5 170.99(10) . . ?
Cl4 Ta2 Cl5 88.62(4) . . ?
N6 Ta2 Cl6 90.21(11) . . ?
N4 Ta2 Cl6 91.61(11) . . ?
N5 Ta2 Cl6 87.58(10) . . ?
Cl4 Ta2 Cl6 172.86(4) . . ?
Cl5 Ta2 Cl6 84.56(4) . . ?
C2 N1 C18 122.3(4) . . ?
C2 N1 Ta1 123.3(3) . . ?
C18 N1 Ta1 114.3(3) . . ?
C1 N2 C13 119.3(4) . . ?
C1 N2 Ta1 119.5(3) . . ?
C13 N2 Ta1 119.7(3) . . ?
C12 N3 C21 123.2(4) . . ?
C12 N3 Ta1 123.6(3) . . ?
C21 N3 Ta1 113.2(3) . . ?
C25 N4 C41 121.3(4) . . ?
C25 N4 Ta2 122.8(3) . . ?
C41 N4 Ta2 115.7(3) . . ?
C24 N5 C36 120.1(4) . . ?
C24 N5 Ta2 119.6(3) . . ?
C36 N5 Ta2 120.1(3) . . ?
C35 N6 C44 123.0(4) . . ?
C35 N6 Ta2 123.9(3) . . ?
C44 N6 Ta2 113.1(3) . . ?
N2 C1 C2 112.5(4) . . ?
N2 C1 C6 123.6(4) . . ?
C2 C1 C6 123.9(4) . . ?
N1 C2 C1 112.3(4) . . ?
N1 C2 C3 129.9(4) . . ?
C1 C2 C3 117.7(4) . . ?
C4 C3 C2 119.5(4) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 120.9(4) . . ?
C3 C4 C14 120.4(4) . . ?
C5 C4 C14 118.7(4) . . ?
C6 C5 C4 121.9(4) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C1 116.1(4) . . ?
C5 C6 C7 123.1(4) . . ?
C1 C6 C7 120.8(4) . . ?
C6 C7 C15 109.7(4) . . ?
C6 C7 C8 110.8(3) . . ?
C15 C7 C8 109.7(4) . . ?
C6 C7 C16 108.7(4) . . ?
C15 C7 C16 109.9(4) . . ?
C8 C7 C16 108.0(3) . . ?
C9 C8 C13 116.3(4) . . ?
C9 C8 C7 123.0(4) . . ?
C13 C8 C7 120.7(4) . . ?
C8 C9 C10 121.4(4) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C11 C10 C9 121.2(4) . . ?
C11 C10 C17 119.8(4) . . ?
C9 C10 C17 118.9(4) . . ?
C10 C11 C12 119.2(4) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
N3 C12 C11 130.4(4) . . ?
N3 C12 C13 111.7(4) . . ?
C11 C12 C13 117.8(4) . . ?
N2 C13 C8 124.0(4) . . ?
N2 C13 C12 112.0(4) . . ?
C8 C13 C12 124.0(4) . . ?
C4 C14 H14A 109.5 . . ?
C4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C4 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C7 C16 H16A 109.5 . . ?
C7 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C7 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C10 C17 H17A 109.5 . . ?
C10 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C10 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N1 C18 C20 112.4(4) . . ?
N1 C18 C19 111.2(4) . . ?
C20 C18 C19 115.4(4) . . ?
N1 C18 H18 105.7 . . ?
C20 C18 H18 105.7 . . ?
C19 C18 H18 105.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C21 C23 111.6(4) . . ?
N3 C21 C22 112.4(4) . . ?
C23 C21 C22 114.7(4) . . ?
N3 C21 H21 105.8 . . ?
C23 C21 H21 105.8 . . ?
C22 C21 H21 105.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N5 C24 C29 123.2(4) . . ?
N5 C24 C25 112.8(4) . . ?
C29 C24 C25 124.1(4) . . ?
N4 C25 C26 130.4(4) . . ?
N4 C25 C24 112.0(4) . . ?
C26 C25 C24 117.6(4) . . ?
C25 C26 C27 119.9(4) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C28 120.8(4) . . ?
C26 C27 C37 119.6(4) . . ?
C28 C27 C37 119.6(4) . . ?
C29 C28 C27 121.8(4) . . ?
C29 C28 H28 119.1 . . ?
C27 C28 H28 119.1 . . ?
C28 C29 C24 115.8(4) . . ?
C28 C29 C30 123.2(4) . . ?
C24 C29 C30 121.0(4) . . ?
C31 C30 C29 111.2(4) . . ?
C31 C30 C38 109.5(4) . . ?
C29 C30 C38 108.2(4) . . ?
C31 C30 C39 109.1(4) . . ?
C29 C30 C39 109.0(4) . . ?
C38 C30 C39 109.7(4) . . ?
C32 C31 C36 116.1(4) . . ?
C32 C31 C30 123.5(4) . . ?
C36 C31 C30 120.4(4) . . ?
C31 C32 C33 122.2(4) . . ?
C31 C32 H32 118.9 . . ?
C33 C32 H32 118.9 . . ?
C34 C33 C32 120.9(4) . . ?
C34 C33 C40 119.0(4) . . ?
C32 C33 C40 120.1(4) . . ?
C33 C34 C35 119.6(4) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
N6 C35 C34 130.8(4) . . ?
N6 C35 C36 111.6(4) . . ?
C34 C35 C36 117.6(4) . . ?
N5 C36 C31 123.9(4) . . ?
N5 C36 C35 112.6(4) . . ?
C31 C36 C35 123.5(4) . . ?
C27 C37 H37A 109.5 . . ?
C27 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C27 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C30 C38 H38A 109.5 . . ?
C30 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C30 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C30 C39 H39A 109.5 . . ?
C30 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C30 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C33 C40 H40A 109.5 . . ?
C33 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C33 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N4 C41 C42 111.4(4) . . ?
N4 C41 C43 112.6(4) . . ?
C42 C41 C43 114.9(4) . . ?
N4 C41 H41 105.7 . . ?
C42 C41 H41 105.7 . . ?
C43 C41 H41 105.7 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N6 C44 C45 112.5(4) . . ?
N6 C44 C46 111.7(4) . . ?
C45 C44 C46 114.9(4) . . ?
N6 C44 H44 105.6 . . ?
C45 C44 H44 105.6 . . ?
C46 C44 H44 105.6 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 C53 118.5(8) . . ?
C49 C48 C47 120.4(8) . . ?
C53 C48 C47 121.1(8) . . ?
C48 C49 C50 120.4(8) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 H49 119.8 . . ?
C51 C50 C49 120.6(9) . . ?
C51 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
C50 C51 C52 119.0(9) . . ?
C50 C51 H51 120.5 . . ?
C52 C51 H51 120.5 . . ?
C53 C52 C51 120.8(9) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C52 C53 C48 120.6(9) . . ?
C52 C53 H53 119.7 . . ?
C48 C53 H53 119.7 . . ?
C48A C47A H47D 109.5 . . ?
C48A C47A H47E 109.5 . . ?
H47D C47A H47E 109.5 . . ?
C48A C47A H47F 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
C53A C48A C49A 118.2(14) . . ?
C53A C48A C47A 119.9(15) . . ?
C49A C48A C47A 121.4(15) . . ?
C48A C49A C50A 121.5(16) . . ?
C48A C49A H49A 119.3 . . ?
C50A C49A H49A 119.3 . . ?
C51A C50A C49A 118.9(16) . . ?
C51A C50A H50A 120.5 . . ?
C49A C50A H50A 120.5 . . ?
C50A C51A C52A 119.8(15) . . ?
C50A C51A H51A 120.1 . . ?
C52A C51A H51A 120.1 . . ?
C53A C52A C51A 120.2(16) . . ?
C53A C52A H52A 119.9 . . ?
C51A C52A H52A 119.9 . . ?
C52A C53A C48A 121.3(15) . . ?
C52A C53A H53A 119.4 . . ?
C48A C53A H53A 119.4 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C60 C55 C56 116.2(12) . . ?
C60 C55 C54 124.0(11) . . ?
C56 C55 C54 119.7(11) . . ?
C57 C56 C55 121.1(12) . . ?
C57 C56 H56 119.5 . . ?
C55 C56 H56 119.5 . . ?
C58 C57 C56 120.9(12) . . ?
C58 C57 H57 119.5 . . ?
C56 C57 H57 119.5 . . ?
C57 C58 C59 118.4(12) . . ?
C57 C58 H58 120.8 . . ?
C59 C58 H58 120.8 . . ?
C60 C59 C58 118.4(12) . . ?
C60 C59 H59 120.8 . . ?
C58 C59 H59 120.8 . . ?
C59 C60 C55 125.0(12) . . ?
C59 C60 H60 117.5 . . ?
C55 C60 H60 117.5 . . ?
C55A C54A H54D 109.5 . . ?
C55A C54A H54E 109.5 . . ?
H54D C54A H54E 109.5 . . ?
C55A C54A H54F 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
C60A C55A C56A 117.5(14) . . ?
C60A C55A C54A 123.3(13) . . ?
C56A C55A C54A 119.2(14) . . ?
C57A C56A C55A 119.7(15) . . ?
C57A C56A H56A 120.1 . . ?
C55A C56A H56A 120.1 . . ?
C58A C57A C56A 122.2(14) . . ?
C58A C57A H57A 118.9 . . ?
C56A C57A H57A 118.9 . . ?
C57A C58A C59A 117.3(14) . . ?
C57A C58A H58A 121.4 . . ?
C59A C58A H58A 121.4 . . ?
C60A C59A C58A 119.8(14) . . ?
C60A C59A H59A 120.1 . . ?
C58A C59A H59A 120.1 . . ?
C59A C60A C55A 123.4(14) . . ?
C59A C60A H60A 118.3 . . ?
C55A C60A H60A 118.3 . . ?
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 N3 2.025(4) . ?
Ta1 N1 2.028(4) . ?
Ta1 N2 2.136(3) . ?
Ta1 Cl2 2.3747(12) . ?
Ta1 Cl3 2.3767(12) . ?
Ta1 Cl1 2.4284(12) . ?
Ta2 N6 2.033(3) . ?
Ta2 N4 2.036(3) . ?
Ta2 N5 2.142(3) . ?
Ta2 Cl4 2.3747(12) . ?
Ta2 Cl5 2.3961(12) . ?
Ta2 Cl6 2.4079(11) . ?
N1 C2 1.371(5) . ?
N1 C18 1.491(5) . ?
N2 C1 1.361(5) . ?
N2 C13 1.362(5) . ?
N3 C12 1.373(6) . ?
N3 C21 1.490(5) . ?
N4 C25 1.380(5) . ?
N4 C41 1.493(6) . ?
N5 C24 1.354(5) . ?
N5 C36 1.354(5) . ?
N6 C35 1.374(6) . ?
N6 C44 1.481(6) . ?
C1 C2 1.408(6) . ?
C1 C6 1.411(6) . ?
C2 C3 1.417(6) . ?
C3 C4 1.384(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.414(6) . ?
C4 C14 1.499(6) . ?
C5 C6 1.385(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.528(6) . ?
C7 C15 1.534(6) . ?
C7 C8 1.540(6) . ?
C7 C16 1.546(6) . ?
C8 C9 1.381(6) . ?
C8 C13 1.398(6) . ?
C9 C10 1.417(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.390(7) . ?
C10 C17 1.505(6) . ?
C11 C12 1.398(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.422(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C20 1.516(7) . ?
C18 C19 1.526(7) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C23 1.521(6) . ?
C21 C22 1.522(6) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C29 1.411(6) . ?
C24 C25 1.413(6) . ?
C25 C26 1.390(6) . ?
C26 C27 1.394(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.405(6) . ?
C27 C37 1.512(6) . ?
C28 C29 1.385(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.533(6) . ?
C30 C31 1.528(6) . ?
C30 C38 1.536(6) . ?
C30 C39 1.539(6) . ?
C31 C32 1.376(6) . ?
C31 C36 1.411(6) . ?
C32 C33 1.410(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.385(6) . ?
C33 C40 1.507(6) . ?
C34 C35 1.408(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.423(6) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.508(7) . ?
C41 C43 1.510(7) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.513(7) . ?
C44 C46 1.523(7) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.506(11) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.371(11) . ?
C48 C53 1.375(10) . ?
C49 C50 1.396(12) . ?
C49 H49 0.9500 . ?
C50 C51 1.351(11) . ?
C50 H50 0.9500 . ?
C51 C52 1.375(11) . ?
C51 H51 0.9500 . ?
C52 C53 1.374(11) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C47A C48A 1.523(16) . ?
C47A H47D 0.9800 . ?
C47A H47E 0.9800 . ?
C47A H47F 0.9800 . ?
C48A C53A 1.379(15) . ?
C48A C49A 1.385(15) . ?
C49A C50A 1.388(18) . ?
C49A H49A 0.9500 . ?
C50A C51A 1.372(16) . ?
C50A H50A 0.9500 . ?
C51A C52A 1.400(16) . ?
C51A H51A 0.9500 . ?
C52A C53A 1.354(16) . ?
C52A H52A 0.9500 . ?
C53A H53A 0.9500 . ?
C54 C55 1.481(14) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C60 1.380(12) . ?
C55 C56 1.401(13) . ?
C56 C57 1.378(17) . ?
C56 H56 0.9500 . ?
C57 C58 1.369(13) . ?
C57 H57 0.9500 . ?
C58 C59 1.439(13) . ?
C58 H58 0.9500 . ?
C59 C60 1.326(14) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C54A C55A 1.498(15) . ?
C54A H54D 0.9800 . ?
C54A H54E 0.9800 . ?
C54A H54F 0.9800 . ?
C55A C60A 1.379(14) . ?
C55A C56A 1.394(14) . ?
C56A C57A 1.375(18) . ?
C56A H56A 0.9500 . ?
C57A C58A 1.360(15) . ?
C57A H57A 0.9500 . ?
C58A C59A 1.432(15) . ?
C58A H58A 0.9500 . ?
C59A C60A 1.321(15) . ?
C59A H59A 0.9500 . ?
C60A H60A 0.9500 . ?
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
C13 N2 C1 C2 170.9(4) . . . . ?
Ta1 N2 C1 C2 5.1(5) . . . . ?
C13 N2 C1 C6 -7.5(6) . . . . ?
Ta1 N2 C1 C6 -173.2(3) . . . . ?
C18 N1 C2 C1 171.2(4) . . . . ?
Ta1 N1 C2 C1 -5.0(5) . . . . ?
C18 N1 C2 C3 -10.1(7) . . . . ?
Ta1 N1 C2 C3 173.7(4) . . . . ?
N2 C1 C2 N1 -0.4(5) . . . . ?
C6 C1 C2 N1 178.0(4) . . . . ?
N2 C1 C2 C3 -179.2(4) . . . . ?
C6 C1 C2 C3 -0.9(6) . . . . ?
N1 C2 C3 C4 -179.7(4) . . . . ?
C1 C2 C3 C4 -1.1(6) . . . . ?
C2 C3 C4 C5 1.6(7) . . . . ?
C2 C3 C4 C14 -177.7(4) . . . . ?
C3 C4 C5 C6 -0.1(7) . . . . ?
C14 C4 C5 C6 179.2(4) . . . . ?
C4 C5 C6 C1 -1.8(7) . . . . ?
C4 C5 C6 C7 178.5(4) . . . . ?
N2 C1 C6 C5 -179.5(4) . . . . ?
C2 C1 C6 C5 2.3(6) . . . . ?
N2 C1 C6 C7 0.2(6) . . . . ?
C2 C1 C6 C7 -178.0(4) . . . . ?
C5 C6 C7 C15 -51.4(6) . . . . ?
C1 C6 C7 C15 128.9(4) . . . . ?
C5 C6 C7 C8 -172.6(4) . . . . ?
C1 C6 C7 C8 7.7(6) . . . . ?
C5 C6 C7 C16 68.9(5) . . . . ?
C1 C6 C7 C16 -110.8(4) . . . . ?
C6 C7 C8 C9 171.3(4) . . . . ?
C15 C7 C8 C9 50.0(6) . . . . ?
C16 C7 C8 C9 -69.8(5) . . . . ?
C6 C7 C8 C13 -9.3(6) . . . . ?
C15 C7 C8 C13 -130.5(4) . . . . ?
C16 C7 C8 C13 109.7(4) . . . . ?
C13 C8 C9 C10 -0.3(7) . . . . ?
C7 C8 C9 C10 179.2(4) . . . . ?
C8 C9 C10 C11 -2.3(7) . . . . ?
C8 C9 C10 C17 174.7(4) . . . . ?
C9 C10 C11 C12 2.7(7) . . . . ?
C17 C10 C11 C12 -174.2(4) . . . . ?
C21 N3 C12 C11 9.6(7) . . . . ?
Ta1 N3 C12 C11 -168.4(4) . . . . ?
C21 N3 C12 C13 -173.2(4) . . . . ?
Ta1 N3 C12 C13 8.7(5) . . . . ?
C10 C11 C12 N3 176.3(4) . . . . ?
C10 C11 C12 C13 -0.7(6) . . . . ?
C1 N2 C13 C8 5.7(6) . . . . ?
Ta1 N2 C13 C8 171.5(3) . . . . ?
C1 N2 C13 C12 -174.1(4) . . . . ?
Ta1 N2 C13 C12 -8.4(5) . . . . ?
C9 C8 C13 N2 -177.3(4) . . . . ?
C7 C8 C13 N2 3.2(6) . . . . ?
C9 C8 C13 C12 2.5(6) . . . . ?
C7 C8 C13 C12 -177.0(4) . . . . ?
N3 C12 C13 N2 0.3(5) . . . . ?
C11 C12 C13 N2 177.8(4) . . . . ?
N3 C12 C13 C8 -179.6(4) . . . . ?
C11 C12 C13 C8 -2.0(6) . . . . ?
C2 N1 C18 C20 -56.0(5) . . . . ?
Ta1 N1 C18 C20 120.5(4) . . . . ?
C2 N1 C18 C19 75.1(5) . . . . ?
Ta1 N1 C18 C19 -108.4(4) . . . . ?
C12 N3 C21 C23 59.9(6) . . . . ?
Ta1 N3 C21 C23 -121.9(4) . . . . ?
C12 N3 C21 C22 -70.6(5) . . . . ?
Ta1 N3 C21 C22 107.6(4) . . . . ?
C36 N5 C24 C29 -1.0(6) . . . . ?
Ta2 N5 C24 C29 174.1(3) . . . . ?
C36 N5 C24 C25 179.0(4) . . . . ?
Ta2 N5 C24 C25 -5.9(5) . . . . ?
C41 N4 C25 C26 14.7(7) . . . . ?
Ta2 N4 C25 C26 -170.2(4) . . . . ?
C41 N4 C25 C24 -166.6(4) . . . . ?
Ta2 N4 C25 C24 8.5(5) . . . . ?
N5 C24 C25 N4 -1.2(5) . . . . ?
C29 C24 C25 N4 178.8(4) . . . . ?
N5 C24 C25 C26 177.7(4) . . . . ?
C29 C24 C25 C26 -2.3(6) . . . . ?
N4 C25 C26 C27 178.8(4) . . . . ?
C24 C25 C26 C27 0.2(7) . . . . ?
C25 C26 C27 C28 1.3(7) . . . . ?
C25 C26 C27 C37 -179.6(4) . . . . ?
C26 C27 C28 C29 -0.8(7) . . . . ?
C37 C27 C28 C29 -179.8(5) . . . . ?
C27 C28 C29 C24 -1.2(7) . . . . ?
C27 C28 C29 C30 178.4(4) . . . . ?
N5 C24 C29 C28 -177.2(4) . . . . ?
C25 C24 C29 C28 2.8(6) . . . . ?
N5 C24 C29 C30 3.2(6) . . . . ?
C25 C24 C29 C30 -176.8(4) . . . . ?
C28 C29 C30 C31 179.1(4) . . . . ?
C24 C29 C30 C31 -1.3(6) . . . . ?
C28 C29 C30 C38 -60.6(6) . . . . ?
C24 C29 C30 C38 119.0(4) . . . . ?
C28 C29 C30 C39 58.7(6) . . . . ?
C24 C29 C30 C39 -121.7(4) . . . . ?
C29 C30 C31 C32 178.0(4) . . . . ?
C38 C30 C31 C32 58.5(6) . . . . ?
C39 C30 C31 C32 -61.7(5) . . . . ?
C29 C30 C31 C36 -2.5(6) . . . . ?
C38 C30 C31 C36 -122.0(4) . . . . ?
C39 C30 C31 C36 117.8(4) . . . . ?
C36 C31 C32 C33 -2.7(6) . . . . ?
C30 C31 C32 C33 176.8(4) . . . . ?
C31 C32 C33 C34 -0.5(7) . . . . ?
C31 C32 C33 C40 177.9(4) . . . . ?
C32 C33 C34 C35 2.3(7) . . . . ?
C40 C33 C34 C35 -176.1(4) . . . . ?
C44 N6 C35 C34 1.8(7) . . . . ?
Ta2 N6 C35 C34 -177.5(4) . . . . ?
C44 N6 C35 C36 -178.5(4) . . . . ?
Ta2 N6 C35 C36 2.3(5) . . . . ?
C33 C34 C35 N6 178.9(4) . . . . ?
C33 C34 C35 C36 -0.9(6) . . . . ?
C24 N5 C36 C31 -3.2(6) . . . . ?
Ta2 N5 C36 C31 -178.3(3) . . . . ?
C24 N5 C36 C35 177.1(4) . . . . ?
Ta2 N5 C36 C35 2.0(5) . . . . ?
C32 C31 C36 N5 -175.5(4) . . . . ?
C30 C31 C36 N5 5.0(6) . . . . ?
C32 C31 C36 C35 4.2(6) . . . . ?
C30 C31 C36 C35 -175.3(4) . . . . ?
N6 C35 C36 N5 -2.6(5) . . . . ?
C34 C35 C36 N5 177.2(4) . . . . ?
N6 C35 C36 C31 177.7(4) . . . . ?
C34 C35 C36 C31 -2.5(6) . . . . ?
C25 N4 C41 C42 57.2(6) . . . . ?
Ta2 N4 C41 C42 -118.2(4) . . . . ?
C25 N4 C41 C43 -73.5(5) . . . . ?
Ta2 N4 C41 C43 111.1(4) . . . . ?
C35 N6 C44 C45 -63.9(6) . . . . ?
Ta2 N6 C44 C45 115.4(4) . . . . ?
C35 N6 C44 C46 67.0(5) . . . . ?
Ta2 N6 C44 C46 -113.6(4) . . . . ?
C53 C48 C49 C50 -1.4(15) . . . . ?
C47 C48 C49 C50 175.5(10) . . . . ?
C48 C49 C50 C51 0.3(16) . . . . ?
C49 C50 C51 C52 0.5(14) . . . . ?
C50 C51 C52 C53 -0.2(14) . . . . ?
C51 C52 C53 C48 -0.9(14) . . . . ?
C49 C48 C53 C52 1.6(14) . . . . ?
C47 C48 C53 C52 -175.2(9) . . . . ?
C53A C48A C49A C50A 3(4) . . . . ?
C47A C48A C49A C50A 175(2) . . . . ?
C48A C49A C50A C51A 0(4) . . . . ?
C49A C50A C51A C52A -1(3) . . . . ?
C50A C51A C52A C53A -1(3) . . . . ?
C51A C52A C53A C48A 4(3) . . . . ?
C49A C48A C53A C52A -5(3) . . . . ?
C47A C48A C53A C52A -177(2) . . . . ?
C60 C55 C56 C57 1(3) . . . . ?
C54 C55 C56 C57 177.2(15) . . . . ?
C55 C56 C57 C58 -1(3) . . . . ?
C56 C57 C58 C59 1(2) . . . . ?
C57 C58 C59 C60 -1(2) . . . . ?
C58 C59 C60 C55 2(2) . . . . ?
C56 C55 C60 C59 -1(2) . . . . ?
C54 C55 C60 C59 -177.7(14) . . . . ?
C60A C55A C56A C57A 3(3) . . . . ?
C54A C55A C56A C57A -177(2) . . . . ?
C55A C56A C57A C58A 0(3) . . . . ?
C56A C57A C58A C59A -3(3) . . . . ?
C57A C58A C59A C60A 4(3) . . . . ?
C58A C59A C60A C55A -1(3) . . . . ?
C56A C55A C60A C59A -3(3) . . . . ?
C54A C55A C60A C59A 177.7(19) . . . . ?
