# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1a
_database_code_depnum_ccdc_archive 'CCDC 1530658'
_audit_update_record             
;
2017-02-02 deposited with the CCDC.
2017-03-07 downloaded from the CCDC.
;
_audit_creation_date             2016-12-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H36 F3 N4 Ta'
_chemical_formula_sum            'C25 H36 F3 N4 Ta'
_chemical_formula_weight         630.53
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9579(15)
_cell_length_b                   9.4140(16)
_cell_length_c                   16.571(3)
_cell_angle_alpha                81.907(5)
_cell_angle_beta                 83.885(5)
_cell_angle_gamma                71.564(5)
_cell_volume                     1309.7(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3423
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.73
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.237
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6154
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0508 before and 0.0379 after correction.
The Ratio of minimum to maximum transmission is 0.8257.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0619
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10432
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.835
_diffrn_reflns_theta_max         25.835
_diffrn_reflns_theta_min         2.295
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4179
_reflns_number_total             4964
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.205
_refine_diff_density_min         -1.018
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4964
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0354
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0170P)²+2.8720P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0605
_refine_ls_wR_factor_ref         0.0644
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2), C17(H17), C15(H15), C8(H8), C6(H6)
2.b Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C31(H31A,H31B,H31C), C41(H41A,H41B,H41C), C42(H42A,H42B,
 H42C), C21(H21A,H21B,H21C), C20(H20A,H20B,H20C), C19(H19A,H19B,H19C), C12(H12A,
 H12B,H12C), C11(H11A,H11B,H11C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.50039(3) 0.37925(2) 0.23188(2) 0.01895(7) Uani 1 1 d . . . . .
F1 F 0.5894(3) 0.4131(3) 0.32356(19) 0.0323(8) Uani 1 1 d . . . . .
F2 F 0.4427(4) 0.2112(3) 0.2938(2) 0.0358(8) Uani 1 1 d . . . . .
F3 F 0.3561(4) 0.3983(4) 0.15110(19) 0.0365(8) Uani 1 1 d . . . . .
N1 N 0.1690(5) 0.4791(5) 0.3615(3) 0.0304(12) Uani 1 1 d . . . . .
N2 N 0.1766(5) 0.6722(5) 0.2789(3) 0.0314(11) Uani 1 1 d . . . . .
N3 N 0.5636(5) 0.5479(5) 0.1673(3) 0.0323(12) Uani 1 1 d . . . . .
N4 N 0.6835(5) 0.2199(5) 0.1881(3) 0.0312(11) Uani 1 1 d . . . . .
C1 C 0.2609(6) 0.5232(5) 0.2976(3) 0.0222(12) Uani 1 1 d . . . . .
C3 C 0.0366(7) 0.5940(7) 0.3805(4) 0.058(2) Uani 1 1 d . . . . .
H3 H -0.0436 0.5883 0.4221 0.069 Uiso 1 1 calc R . . . .
C2 C 0.0420(8) 0.7158(7) 0.3290(4) 0.059(2) Uani 1 1 d . . . . .
H2 H -0.0329 0.8134 0.3274 0.070 Uiso 1 1 calc R . . . .
C32 C 0.6851(8) 0.6070(7) 0.1891(5) 0.059(2) Uani 1 1 d . . . . .
H32A H 0.7155 0.5640 0.2445 0.089 Uiso 1 1 calc GR . . . .
H32B H 0.6434 0.7170 0.1868 0.089 Uiso 1 1 calc GR . . . .
H32C H 0.7775 0.5797 0.1504 0.089 Uiso 1 1 calc GR . . . .
C31 C 0.5208(7) 0.6120(7) 0.0837(4) 0.0478(18) Uani 1 1 d . . . . .
H31A H 0.6139 0.5823 0.0457 0.072 Uiso 1 1 calc GR . . . .
H31B H 0.4815 0.7222 0.0809 0.072 Uiso 1 1 calc GR . . . .
H31C H 0.4385 0.5743 0.0688 0.072 Uiso 1 1 calc GR . . . .
C41 C 0.7277(8) 0.0595(6) 0.2114(4) 0.0489(18) Uani 1 1 d . . . . .
H41A H 0.8384 0.0225 0.2248 0.073 Uiso 1 1 calc GR . . . .
H41B H 0.7139 0.0094 0.1660 0.073 Uiso 1 1 calc GR . . . .
H41C H 0.6609 0.0375 0.2592 0.073 Uiso 1 1 calc GR . . . .
C42 C 0.7989(8) 0.2479(8) 0.1215(4) 0.058(2) Uani 1 1 d . . . . .
H42A H 0.7926 0.1981 0.0744 0.088 Uiso 1 1 calc GR . . . .
H42B H 0.9056 0.2076 0.1407 0.088 Uiso 1 1 calc GR . . . .
H42C H 0.7747 0.3566 0.1053 0.088 Uiso 1 1 calc GR . . . .
C13 C 0.1985(6) 0.3313(6) 0.4084(3) 0.0250(13) Uani 1 1 d . . . . .
C18 C 0.2882(6) 0.3010(6) 0.4756(3) 0.0258(12) Uani 1 1 d . . . . .
C17 C 0.3090(6) 0.1608(6) 0.5223(3) 0.0287(13) Uani 1 1 d . . . . .
H17 H 0.3711 0.1362 0.5683 0.034 Uiso 1 1 calc R . . . .
C16 C 0.2423(6) 0.0579(6) 0.5034(3) 0.0284(13) Uani 1 1 d . . . . .
C15 C 0.1496(6) 0.0946(6) 0.4359(3) 0.0319(14) Uani 1 1 d . . . . .
H15 H 0.1010 0.0250 0.4233 0.038 Uiso 1 1 calc R . . . .
C14 C 0.1280(6) 0.2319(6) 0.3871(3) 0.0313(14) Uani 1 1 d . . . . .
C21 C 0.3597(8) 0.4138(7) 0.4981(4) 0.0408(16) Uani 1 1 d . . . . .
H21A H 0.2767 0.5093 0.5045 0.061 Uiso 1 1 calc GR . . . .
H21B H 0.4380 0.4301 0.4548 0.061 Uiso 1 1 calc GR . . . .
H21C H 0.4108 0.3752 0.5496 0.061 Uiso 1 1 calc GR . . . .
C20 C 0.2680(7) -0.0941(6) 0.5548(4) 0.0407(16) Uani 1 1 d . . . . .
H20A H 0.3764 -0.1315 0.5717 0.061 Uiso 1 1 calc GR . . . .
H20B H 0.2499 -0.1659 0.5224 0.061 Uiso 1 1 calc GR . . . .
H20C H 0.1941 -0.0829 0.6032 0.061 Uiso 1 1 calc GR . . . .
C19 C 0.0335(7) 0.2669(8) 0.3130(4) 0.0476(18) Uani 1 1 d . . . . .
H19A H -0.0678 0.3434 0.3235 0.071 Uiso 1 1 calc GR . . . .
H19B H 0.0148 0.1751 0.3012 0.071 Uiso 1 1 calc GR . . . .
H19C H 0.0918 0.3051 0.2661 0.071 Uiso 1 1 calc GR . . . .
C4 C 0.2167(6) 0.7819(5) 0.2172(3) 0.0244(12) Uani 1 1 d . . . . .
C9 C 0.1489(6) 0.8123(6) 0.1438(3) 0.0251(12) Uani 1 1 d . . . . .
C8 C 0.1756(6) 0.9308(6) 0.0891(3) 0.0242(12) Uani 1 1 d . . . . .
H8 H 0.1298 0.9538 0.0378 0.029 Uiso 1 1 calc R . . . .
C7 C 0.2656(6) 1.0150(6) 0.1069(3) 0.0270(13) Uani 1 1 d . . . . .
C6 C 0.3313(7) 0.9797(6) 0.1815(4) 0.0338(14) Uani 1 1 d . . . . .
H6 H 0.3933 1.0376 0.1946 0.041 Uiso 1 1 calc R . . . .
C5 C 0.3104(7) 0.8628(6) 0.2383(3) 0.0328(14) Uani 1 1 d . . . . .
C12 C 0.0512(7) 0.7213(7) 0.1216(4) 0.0427(17) Uani 1 1 d . . . . .
H12A H 0.1141 0.6148 0.1248 0.064 Uiso 1 1 calc GR . . . .
H12B H 0.0182 0.7568 0.0659 0.064 Uiso 1 1 calc GR . . . .
H12C H -0.0422 0.7332 0.1598 0.064 Uiso 1 1 calc GR . . . .
C11 C 0.2918(8) 1.1434(6) 0.0474(4) 0.0417(16) Uani 1 1 d . . . . .
H11A H 0.3082 1.1146 -0.0082 0.063 Uiso 1 1 calc GR . . . .
H11B H 0.3851 1.1661 0.0611 0.063 Uiso 1 1 calc GR . . . .
H11C H 0.1993 1.2328 0.0508 0.063 Uiso 1 1 calc GR . . . .
C10 C 0.3866(9) 0.8254(7) 0.3190(4) 0.056(2) Uani 1 1 d . . . . .
H10A H 0.3095 0.8097 0.3632 0.084 Uiso 1 1 calc GR . . . .
H10B H 0.4232 0.9089 0.3287 0.084 Uiso 1 1 calc GR . . . .
H10C H 0.4765 0.7334 0.3174 0.084 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 F1 1.898(3) . ?
Ta1 F2 1.941(3) . ?
Ta1 F3 1.911(3) . ?
Ta1 N3 1.987(4) . ?
Ta1 N4 1.991(4) . ?
Ta1 C1 2.389(5) . ?
N1 C1 1.370(6) . ?
N1 C3 1.372(7) . ?
N1 C13 1.454(6) . ?
N2 C1 1.375(6) . ?
N2 C2 1.371(7) . ?
N2 C4 1.449(6) . ?
N3 C32 1.465(7) . ?
N3 C31 1.470(7) . ?
N4 C41 1.441(7) . ?
N4 C42 1.485(7) . ?
C3 H3 0.9500 . ?
C3 C2 1.341(8) . ?
C2 H2 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C13 C18 1.387(7) . ?
C13 C14 1.383(8) . ?
C18 C17 1.401(7) . ?
C18 C21 1.506(8) . ?
C17 H17 0.9500 . ?
C17 C16 1.373(8) . ?
C16 C15 1.402(7) . ?
C16 C20 1.522(7) . ?
C15 H15 0.9500 . ?
C15 C14 1.394(7) . ?
C14 C19 1.504(8) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C4 C9 1.372(7) . ?
C4 C5 1.394(8) . ?
C9 C8 1.401(7) . ?
C9 C12 1.505(7) . ?
C8 H8 0.9500 . ?
C8 C7 1.373(7) . ?
C7 C6 1.378(7) . ?
C7 C11 1.511(7) . ?
C6 H6 0.9500 . ?
C6 C5 1.391(7) . ?
C5 C10 1.514(8) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?

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
F1 Ta1 F2 91.51(13) . . ?
F1 Ta1 F3 161.47(13) . . ?
F1 Ta1 N3 88.74(17) . . ?
F1 Ta1 N4 99.68(16) . . ?
F1 Ta1 C1 82.57(16) . . ?
F2 Ta1 N3 178.70(18) . . ?
F2 Ta1 N4 84.52(16) . . ?
F2 Ta1 C1 82.65(15) . . ?
F3 Ta1 F2 91.79(14) . . ?
F3 Ta1 N3 88.38(17) . . ?
F3 Ta1 N4 98.79(16) . . ?
F3 Ta1 C1 79.77(16) . . ?
N3 Ta1 N4 94.18(19) . . ?
N3 Ta1 C1 98.65(18) . . ?
N4 Ta1 C1 167.03(17) . . ?
C1 N1 C3 112.4(4) . . ?
C1 N1 C13 127.7(4) . . ?
C3 N1 C13 119.9(4) . . ?
C1 N2 C4 128.2(4) . . ?
C2 N2 C1 112.3(4) . . ?
C2 N2 C4 119.5(4) . . ?
C32 N3 Ta1 124.6(4) . . ?
C32 N3 C31 108.8(5) . . ?
C31 N3 Ta1 125.5(4) . . ?
C41 N4 Ta1 128.2(4) . . ?
C41 N4 C42 107.2(5) . . ?
C42 N4 Ta1 124.7(4) . . ?
N1 C1 Ta1 129.6(3) . . ?
N1 C1 N2 101.9(4) . . ?
N2 C1 Ta1 128.5(3) . . ?
N1 C3 H3 126.6 . . ?
C2 C3 N1 106.8(5) . . ?
C2 C3 H3 126.6 . . ?
N2 C2 H2 126.7 . . ?
C3 C2 N2 106.7(5) . . ?
C3 C2 H2 126.7 . . ?
N3 C32 H32A 109.5 . . ?
N3 C32 H32B 109.5 . . ?
N3 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N3 C31 H31A 109.5 . . ?
N3 C31 H31B 109.5 . . ?
N3 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N4 C41 H41A 109.5 . . ?
N4 C41 H41B 109.5 . . ?
N4 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N4 C42 H42A 109.5 . . ?
N4 C42 H42B 109.5 . . ?
N4 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C18 C13 N1 118.0(5) . . ?
C14 C13 N1 118.7(5) . . ?
C14 C13 C18 123.3(5) . . ?
C13 C18 C17 117.2(5) . . ?
C13 C18 C21 121.7(5) . . ?
C17 C18 C21 121.1(5) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 C18 121.8(5) . . ?
C16 C17 H17 119.1 . . ?
C17 C16 C15 119.1(5) . . ?
C17 C16 C20 120.7(5) . . ?
C15 C16 C20 120.2(5) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 C16 120.9(5) . . ?
C14 C15 H15 119.6 . . ?
C13 C14 C15 117.8(5) . . ?
C13 C14 C19 122.1(5) . . ?
C15 C14 C19 120.2(5) . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C9 C4 N2 118.7(5) . . ?
C9 C4 C5 122.7(5) . . ?
C5 C4 N2 118.2(5) . . ?
C4 C9 C8 117.4(5) . . ?
C4 C9 C12 121.8(5) . . ?
C8 C9 C12 120.8(5) . . ?
C9 C8 H8 118.9 . . ?
C7 C8 C9 122.3(5) . . ?
C7 C8 H8 118.9 . . ?
C8 C7 C6 118.0(5) . . ?
C8 C7 C11 121.6(5) . . ?
C6 C7 C11 120.4(5) . . ?
C7 C6 H6 118.7 . . ?
C7 C6 C5 122.5(5) . . ?
C5 C6 H6 118.7 . . ?
C4 C5 C10 121.8(5) . . ?
C6 C5 C4 117.0(5) . . ?
C6 C5 C10 121.2(5) . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

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
N1 C3 C2 N2 0.8(9) . . . . ?
N1 C13 C18 C17 177.0(5) . . . . ?
N1 C13 C18 C21 -2.6(7) . . . . ?
N1 C13 C14 C15 -176.0(5) . . . . ?
N1 C13 C14 C19 5.2(8) . . . . ?
N2 C4 C9 C8 172.8(4) . . . . ?
N2 C4 C9 C12 -8.0(8) . . . . ?
N2 C4 C5 C6 -172.4(5) . . . . ?
N2 C4 C5 C10 7.8(8) . . . . ?
C1 N1 C3 C2 -0.6(8) . . . . ?
C1 N1 C13 C18 87.6(7) . . . . ?
C1 N1 C13 C14 -96.4(7) . . . . ?
C1 N2 C2 C3 -0.8(9) . . . . ?
C1 N2 C4 C9 99.1(7) . . . . ?
C1 N2 C4 C5 -87.2(7) . . . . ?
C3 N1 C1 Ta1 -177.9(5) . . . . ?
C3 N1 C1 N2 0.1(7) . . . . ?
C3 N1 C13 C18 -91.7(7) . . . . ?
C3 N1 C13 C14 84.3(7) . . . . ?
C2 N2 C1 Ta1 178.5(5) . . . . ?
C2 N2 C1 N1 0.4(7) . . . . ?
C2 N2 C4 C9 -83.4(7) . . . . ?
C2 N2 C4 C5 90.3(7) . . . . ?
C13 N1 C1 Ta1 2.7(8) . . . . ?
C13 N1 C1 N2 -179.2(5) . . . . ?
C13 N1 C3 C2 178.8(6) . . . . ?
C13 C18 C17 C16 -0.8(8) . . . . ?
C18 C13 C14 C15 -0.3(8) . . . . ?
C18 C13 C14 C19 -179.0(5) . . . . ?
C18 C17 C16 C15 -0.5(8) . . . . ?
C18 C17 C16 C20 179.5(5) . . . . ?
C17 C16 C15 C14 1.5(8) . . . . ?
C16 C15 C14 C13 -1.2(8) . . . . ?
C16 C15 C14 C19 177.6(5) . . . . ?
C14 C13 C18 C17 1.2(8) . . . . ?
C14 C13 C18 C21 -178.4(5) . . . . ?
C21 C18 C17 C16 178.8(5) . . . . ?
C20 C16 C15 C14 -178.5(5) . . . . ?
C4 N2 C1 Ta1 -3.9(8) . . . . ?
C4 N2 C1 N1 178.0(5) . . . . ?
C4 N2 C2 C3 -178.6(6) . . . . ?
C4 C9 C8 C7 0.0(8) . . . . ?
C9 C4 C5 C6 1.0(8) . . . . ?
C9 C4 C5 C10 -178.8(6) . . . . ?
C9 C8 C7 C6 0.1(8) . . . . ?
C9 C8 C7 C11 -179.4(5) . . . . ?
C8 C7 C6 C5 0.3(9) . . . . ?
C7 C6 C5 C4 -0.9(9) . . . . ?
C7 C6 C5 C10 178.9(6) . . . . ?
C5 C4 C9 C8 -0.6(8) . . . . ?
C5 C4 C9 C12 178.6(5) . . . . ?
C12 C9 C8 C7 -179.2(5) . . . . ?
C11 C7 C6 C5 179.9(6) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1530661'
_audit_update_record             
;
2017-02-02 deposited with the CCDC.
2017-03-07 downloaded from the CCDC.
;
_audit_creation_date             2016-12-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H42 Cl2 N5 Ta'
_chemical_formula_sum            'C27 H42 Cl2 N5 Ta'
_chemical_formula_weight         688.50
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   12.9377(7)
_cell_length_b                   14.4117(8)
_cell_length_c                   16.3741(9)
_cell_angle_alpha                90
_cell_angle_beta                 94.899(2)
_cell_angle_gamma                90
_cell_volume                     3041.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9873
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.71
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.812
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0784 before and 0.0355 after correction.
The Ratio of minimum to maximum transmission is 0.7590.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31675
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.777
_diffrn_reflns_theta_min         1.885
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5210
_reflns_number_total             5800
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_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     328
_refine_ls_number_reflns         5800
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0195
_refine_ls_R_factor_gt           0.0155
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0110P)²+2.7830P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0344
_refine_ls_wR_factor_ref         0.0359
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C6(H6), C8(H8), C15(H15), C17(H17)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C51(H51A,H51B,H51C),
 C52(H52A,H52B,H52C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.75493(2) 0.77688(2) 0.24524(2) 0.01605(3) Uani 1 1 d . . . . .
Cl1 Cl 0.74971(5) 0.69667(4) 0.10901(3) 0.03104(13) Uani 1 1 d . . . . .
Cl2 Cl 0.64483(4) 0.90245(4) 0.16990(3) 0.02308(11) Uani 1 1 d . . . . .
N1 N 0.43491(14) 0.65151(12) 0.19404(10) 0.0198(4) Uani 1 1 d . . . . .
N2 N 0.57001(14) 0.60990(12) 0.27111(10) 0.0180(4) Uani 1 1 d . . . . .
N3 N 0.88176(15) 0.84398(13) 0.21247(11) 0.0252(4) Uani 1 1 d . . . . .
N4 N 0.83936(14) 0.68287(12) 0.30838(11) 0.0217(4) Uani 1 1 d . . . . .
N5 N 0.72059(14) 0.84146(12) 0.34553(10) 0.0190(4) Uani 1 1 d . . . . .
C1 C 0.47477(17) 0.58470(15) 0.24287(13) 0.0205(5) Uani 1 1 d . . . . .
H1 H 0.4410 0.5286 0.2555 0.025 Uiso 1 1 calc R . . . .
C2 C 0.59644(17) 0.69803(14) 0.23996(12) 0.0185(4) Uani 1 1 d . . . . .
C3 C 0.50839(17) 0.72149(15) 0.19225(13) 0.0214(5) Uani 1 1 d . . . . .
H3 H 0.4989 0.7777 0.1622 0.026 Uiso 1 1 calc R . . . .
C4 C 0.63021(17) 0.55052(14) 0.32849(12) 0.0187(4) Uani 1 1 d . . . . .
C5 C 0.61944(18) 0.56078(14) 0.41193(13) 0.0208(5) Uani 1 1 d . . . . .
C6 C 0.67590(19) 0.50127(15) 0.46562(13) 0.0251(5) Uani 1 1 d . . . . .
H6 H 0.6700 0.5073 0.5228 0.030 Uiso 1 1 calc R . . . .
C7 C 0.7406(2) 0.43336(15) 0.43822(14) 0.0281(5) Uani 1 1 d . . . . .
C8 C 0.7458(2) 0.42326(16) 0.35409(14) 0.0274(5) Uani 1 1 d . . . . .
H8 H 0.7884 0.3758 0.3346 0.033 Uiso 1 1 calc R . . . .
C9 C 0.69064(18) 0.48050(15) 0.29787(13) 0.0233(5) Uani 1 1 d . . . . .
C10 C 0.5502(2) 0.63330(17) 0.44478(14) 0.0314(6) Uani 1 1 d . . . . .
H10A H 0.5460 0.6871 0.4080 0.047 Uiso 1 1 calc GR . . . .
H10B H 0.5789 0.6526 0.4995 0.047 Uiso 1 1 calc GR . . . .
H10C H 0.4807 0.6074 0.4482 0.047 Uiso 1 1 calc GR . . . .
C11 C 0.8062(3) 0.37372(18) 0.49849(16) 0.0449(7) Uani 1 1 d . . . . .
H11A H 0.7615 0.3297 0.5246 0.067 Uiso 1 1 calc GR . . . .
H11B H 0.8422 0.4133 0.5405 0.067 Uiso 1 1 calc GR . . . .
H11C H 0.8573 0.3395 0.4695 0.067 Uiso 1 1 calc GR . . . .
C12 C 0.6948(2) 0.46618(18) 0.20698(14) 0.0334(6) Uani 1 1 d . . . . .
H12A H 0.6275 0.4433 0.1832 0.050 Uiso 1 1 calc GR . . . .
H12B H 0.7488 0.4207 0.1975 0.050 Uiso 1 1 calc GR . . . .
H12C H 0.7108 0.5252 0.1812 0.050 Uiso 1 1 calc GR . . . .
C13 C 0.33398(17) 0.64799(15) 0.14883(13) 0.0204(5) Uani 1 1 d . . . . .
C14 C 0.24630(18) 0.65802(16) 0.19124(14) 0.0250(5) Uani 1 1 d . . . . .
C15 C 0.15037(18) 0.65294(17) 0.14596(15) 0.0298(5) Uani 1 1 d . . . . .
H15 H 0.0891 0.6594 0.1736 0.036 Uiso 1 1 calc R . . . .
C16 C 0.14133(19) 0.63877(16) 0.06223(16) 0.0306(6) Uani 1 1 d . . . . .
C17 C 0.2307(2) 0.62920(16) 0.02274(15) 0.0297(5) Uani 1 1 d . . . . .
H17 H 0.2251 0.6192 -0.0348 0.036 Uiso 1 1 calc R . . . .
C18 C 0.32909(18) 0.63367(16) 0.06459(14) 0.0240(5) Uani 1 1 d . . . . .
C19 C 0.2535(2) 0.6718(2) 0.28291(15) 0.0408(7) Uani 1 1 d . . . . .
H19A H 0.2710 0.6127 0.3103 0.061 Uiso 1 1 calc GR . . . .
H19B H 0.1867 0.6940 0.2992 0.061 Uiso 1 1 calc GR . . . .
H19C H 0.3075 0.7177 0.2987 0.061 Uiso 1 1 calc GR . . . .
C20 C 0.0360(2) 0.6345(2) 0.0151(2) 0.0495(8) Uani 1 1 d . . . . .
H20A H 0.0193 0.6952 -0.0097 0.074 Uiso 1 1 calc GR . . . .
H20B H -0.0164 0.6182 0.0525 0.074 Uiso 1 1 calc GR . . . .
H20C H 0.0367 0.5875 -0.0281 0.074 Uiso 1 1 calc GR . . . .
C21 C 0.4254(2) 0.6227(2) 0.01969(15) 0.0399(7) Uani 1 1 d . . . . .
H21A H 0.4570 0.6836 0.0126 0.060 Uiso 1 1 calc GR . . . .
H21B H 0.4070 0.5948 -0.0342 0.060 Uiso 1 1 calc GR . . . .
H21C H 0.4750 0.5824 0.0515 0.060 Uiso 1 1 calc GR . . . .
C31 C 0.98419(19) 0.84268(19) 0.25761(16) 0.0351(6) Uani 1 1 d . . . . .
H31A H 1.0030 0.9057 0.2759 0.053 Uiso 1 1 calc GR . . . .
H31B H 1.0355 0.8196 0.2219 0.053 Uiso 1 1 calc GR . . . .
H31C H 0.9828 0.8019 0.3054 0.053 Uiso 1 1 calc GR . . . .
C32 C 0.8894(2) 0.8947(2) 0.13570(17) 0.0428(7) Uani 1 1 d . . . . .
H32A H 0.9442 0.8674 0.1057 0.064 Uiso 1 1 calc GR . . . .
H32B H 0.9059 0.9599 0.1479 0.064 Uiso 1 1 calc GR . . . .
H32C H 0.8230 0.8909 0.1021 0.064 Uiso 1 1 calc GR . . . .
C41 C 0.9117(2) 0.62089(17) 0.27070(16) 0.0340(6) Uani 1 1 d . . . . .
H41A H 0.9077 0.6322 0.2115 0.051 Uiso 1 1 calc GR . . . .
H41B H 0.8933 0.5562 0.2809 0.051 Uiso 1 1 calc GR . . . .
H41C H 0.9825 0.6329 0.2945 0.051 Uiso 1 1 calc GR . . . .
C42 C 0.84978(19) 0.66723(16) 0.39719(14) 0.0276(5) Uani 1 1 d . . . . .
H42A H 0.9195 0.6856 0.4196 0.041 Uiso 1 1 calc GR . . . .
H42B H 0.8389 0.6013 0.4085 0.041 Uiso 1 1 calc GR . . . .
H42C H 0.7980 0.7043 0.4229 0.041 Uiso 1 1 calc GR . . . .
C51 C 0.8008(2) 0.89383(17) 0.39465(14) 0.0295(5) Uani 1 1 d . . . . .
H51A H 0.8695 0.8731 0.3813 0.044 Uiso 1 1 calc GR . . . .
H51B H 0.7936 0.8832 0.4530 0.044 Uiso 1 1 calc GR . . . .
H51C H 0.7928 0.9601 0.3825 0.044 Uiso 1 1 calc GR . . . .
C52 C 0.61995(19) 0.86542(16) 0.37265(14) 0.0267(5) Uani 1 1 d . . . . .
H52A H 0.6087 0.9324 0.3667 0.040 Uiso 1 1 calc GR . . . .
H52B H 0.6178 0.8479 0.4303 0.040 Uiso 1 1 calc GR . . . .
H52C H 0.5655 0.8321 0.3392 0.040 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Cl1 2.5081(6) . ?
Ta1 Cl2 2.5546(5) . ?
Ta1 N3 2.0165(18) . ?
Ta1 N4 1.9760(18) . ?
Ta1 N5 1.9710(17) . ?
Ta1 C2 2.339(2) . ?
N1 C1 1.327(3) . ?
N1 C3 1.388(3) . ?
N1 C13 1.446(3) . ?
N2 C1 1.329(3) . ?
N2 C2 1.421(3) . ?
N2 C4 1.448(3) . ?
N3 C31 1.461(3) . ?
N3 C32 1.465(3) . ?
N4 C41 1.468(3) . ?
N4 C42 1.466(3) . ?
N5 C51 1.466(3) . ?
N5 C52 1.453(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.368(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(3) . ?
C4 C9 1.396(3) . ?
C5 C6 1.390(3) . ?
C5 C10 1.505(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.387(3) . ?
C7 C8 1.393(3) . ?
C7 C11 1.513(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(3) . ?
C9 C12 1.508(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.387(3) . ?
C13 C18 1.391(3) . ?
C14 C15 1.392(3) . ?
C14 C19 1.509(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(4) . ?
C16 C17 1.379(4) . ?
C16 C20 1.509(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.394(3) . ?
C18 C21 1.509(3) . ?
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 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?

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
Cl1 Ta1 Cl2 85.726(19) . . ?
N3 Ta1 Cl1 86.85(6) . . ?
N3 Ta1 Cl2 87.97(6) . . ?
N3 Ta1 C2 162.50(7) . . ?
N4 Ta1 Cl1 96.95(5) . . ?
N4 Ta1 Cl2 177.31(5) . . ?
N4 Ta1 N3 92.41(8) . . ?
N4 Ta1 C2 97.46(7) . . ?
N5 Ta1 Cl1 165.40(5) . . ?
N5 Ta1 Cl2 84.94(5) . . ?
N5 Ta1 N3 103.99(8) . . ?
N5 Ta1 N4 92.39(7) . . ?
N5 Ta1 C2 90.05(7) . . ?
C2 Ta1 Cl1 77.66(5) . . ?
C2 Ta1 Cl2 82.84(5) . . ?
C1 N1 C3 107.95(18) . . ?
C1 N1 C13 124.77(18) . . ?
C3 N1 C13 127.23(18) . . ?
C1 N2 C2 111.32(18) . . ?
C1 N2 C4 119.70(18) . . ?
C2 N2 C4 128.93(18) . . ?
C31 N3 Ta1 125.63(15) . . ?
C31 N3 C32 108.43(19) . . ?
C32 N3 Ta1 125.70(16) . . ?
C41 N4 Ta1 122.78(15) . . ?
C42 N4 Ta1 128.62(15) . . ?
C42 N4 C41 108.39(18) . . ?
C51 N5 Ta1 120.06(14) . . ?
C52 N5 Ta1 129.69(14) . . ?
C52 N5 C51 108.69(17) . . ?
N1 C1 N2 108.19(19) . . ?
N1 C1 H1 125.9 . . ?
N2 C1 H1 125.9 . . ?
N2 C2 Ta1 131.13(15) . . ?
C3 C2 Ta1 125.86(15) . . ?
C3 C2 N2 102.22(18) . . ?
N1 C3 H3 124.8 . . ?
C2 C3 N1 110.30(19) . . ?
C2 C3 H3 124.8 . . ?
C5 C4 N2 118.71(19) . . ?
C5 C4 C9 122.4(2) . . ?
C9 C4 N2 118.75(18) . . ?
C4 C5 C10 122.4(2) . . ?
C6 C5 C4 117.6(2) . . ?
C6 C5 C10 119.9(2) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 C5 122.0(2) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 C8 118.4(2) . . ?
C6 C7 C11 120.7(2) . . ?
C8 C7 C11 120.9(2) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.9(2) . . ?
C9 C8 H8 119.1 . . ?
C4 C9 C12 121.5(2) . . ?
C8 C9 C4 117.6(2) . . ?
C8 C9 C12 120.9(2) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N1 118.79(19) . . ?
C14 C13 C18 122.8(2) . . ?
C18 C13 N1 118.39(19) . . ?
C13 C14 C15 117.3(2) . . ?
C13 C14 C19 121.9(2) . . ?
C15 C14 C19 120.9(2) . . ?
C14 C15 H15 118.9 . . ?
C16 C15 C14 122.2(2) . . ?
C16 C15 H15 118.9 . . ?
C15 C16 C20 120.7(2) . . ?
C17 C16 C15 118.5(2) . . ?
C17 C16 C20 120.9(2) . . ?
C16 C17 H17 118.9 . . ?
C16 C17 C18 122.1(2) . . ?
C18 C17 H17 118.9 . . ?
C13 C18 C17 117.2(2) . . ?
C13 C18 C21 122.0(2) . . ?
C17 C18 C21 120.9(2) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 C31 H31A 109.5 . . ?
N3 C31 H31B 109.5 . . ?
N3 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N3 C32 H32A 109.5 . . ?
N3 C32 H32B 109.5 . . ?
N3 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N4 C41 H41A 109.5 . . ?
N4 C41 H41B 109.5 . . ?
N4 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N4 C42 H42A 109.5 . . ?
N4 C42 H42B 109.5 . . ?
N4 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N5 C51 H51A 109.5 . . ?
N5 C51 H51B 109.5 . . ?
N5 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N5 C52 H52A 109.5 . . ?
N5 C52 H52B 109.5 . . ?
N5 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1530660'
_audit_update_record             
;
2017-02-02 deposited with the CCDC.
2017-03-07 downloaded from the CCDC.
;
_audit_creation_date             2017-01-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H18 Cl3 N3 Ta, C21 H24 N2, C21 H25 N2'
_chemical_formula_sum            'C48 H67 Cl3 N7 Ta'
_chemical_formula_weight         1029.38
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   12.5698(11)
_cell_length_b                   26.431(2)
_cell_length_c                   15.2341(13)
_cell_angle_alpha                90
_cell_angle_beta                 94.091(3)
_cell_angle_gamma                90
_cell_volume                     5048.4(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2481
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      19.42
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.374
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_correction_T_min  0.6534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0604 before and 0.0519 after correction. The Ratio of minimum to maximum transmission is 0.8775. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_unetI/netI     0.0701
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15752
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        20.981
_diffrn_reflns_theta_max         20.981
_diffrn_reflns_theta_min         1.546
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?

# start Validation Reply Form
_vrf_THETM01_pe621a              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Analysis of the reflections was limited to theta max of 20.981
because relatively small crystals could only be grown
resulting in low I/s(I) of less than 2 above this theta max.
;
# end Validation Reply Form

_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4031
_reflns_number_total             5352
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.153
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         5352
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0551
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0410P)²+32.7170P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1229
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C28, C29
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C29(H29), C36(H36), C38(H38), C15(H15), C27(H27), C1(H1), C2(H2), C3(H3),
 C24(H24), C6(H6), C17(H17), C8(H8), C23(H23)
3.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C42(H42A,H42B,H42C), C19(H19A,H19B,H19C), C41(H41A,H41B,
 H41C), C32(H32A,H32B,H32C), C20(H20A,H20B,H20C), C40(H40A,H40B,H40C), C21(H21A,
 H21B,H21C), C31(H31A,H31B,H31C), C12(H12A,H12B,H12C), C62(H62A,H62B,H62C),
 C11(H11A,H11B,H11C), C72(H72A,H72B,H72C), C51(H51A,H51B,H51C), C52(H52A,H52B,
 H52C), C71(H71A,H71B,H71C), C61(H61A,H61B,H61C), C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.10936(4) 0.65463(2) 0.31550(3) 0.03369(19) Uani 1 1 d . . . . .
Cl1 Cl 0.2101(2) 0.58271(11) 0.38952(18) 0.0440(8) Uani 1 1 d . . . . .
Cl2 Cl 0.0195(2) 0.58889(11) 0.21571(19) 0.0474(8) Uani 1 1 d . . . . .
Cl3 Cl 0.2619(3) 0.65351(14) 0.2175(2) 0.0671(10) Uani 1 1 d . . . . .
N6 N 0.0468(8) 0.7101(4) 0.2427(7) 0.055(3) Uani 1 1 d . . . . .
N5 N -0.0038(8) 0.6439(4) 0.3972(6) 0.056(3) Uani 1 1 d . . . . .
C29 C 0.2485(10) 0.3467(4) -0.0817(8) 0.045(3) Uani 1 1 d . U . . .
H29 H 0.1747 0.3514 -0.0975 0.054 Uiso 1 1 calc R . . . .
N7 N 0.1803(8) 0.7039(4) 0.3972(8) 0.068(3) Uani 1 1 d . . . . .
C22 C 0.4023(8) 0.3371(4) 0.1822(8) 0.037(3) Uani 1 1 d . . . . .
N1 N 0.2408(7) 0.4754(4) 0.1675(5) 0.036(2) Uani 1 1 d . . . . .
C28 C 0.3086(10) 0.3594(5) -0.1423(8) 0.048(3) Uani 1 1 d . U . . .
C36 C 0.3799(11) 0.3390(5) 0.4750(8) 0.055(3) Uani 1 1 d . . . . .
H36 H 0.3215 0.3393 0.5113 0.066 Uiso 1 1 calc R . . . .
N3 N 0.4047(7) 0.3074(3) 0.1096(6) 0.039(2) Uani 1 1 d . . . . .
C38 C 0.5614(9) 0.3560(4) 0.4578(7) 0.042(3) Uani 1 1 d . . . . .
H38 H 0.6293 0.3674 0.4814 0.051 Uiso 1 1 calc R . . . .
C30 C 0.2671(8) 0.3296(4) -0.0075(9) 0.042(3) Uani 1 1 d . . . . .
N4 N 0.4377(8) 0.3054(3) 0.2480(6) 0.040(2) Uani 1 1 d . . . . .
C37 C 0.4773(11) 0.3572(4) 0.5105(8) 0.049(3) Uani 1 1 d . . . . .
C10 C 0.1733(9) 0.4686(5) -0.0173(8) 0.051(3) Uani 1 1 d . . . . .
H10A H 0.1892 0.5043 -0.0050 0.077 Uiso 1 1 calc GR . . . .
H10B H 0.1338 0.4656 -0.0749 0.077 Uiso 1 1 calc GR . . . .
H10C H 0.2401 0.4495 -0.0175 0.077 Uiso 1 1 calc GR . . . .
C15 C 0.6323(9) 0.4713(4) 0.3765(7) 0.035(3) Uani 1 1 d . . . . .
H15 H 0.6446 0.4678 0.4385 0.041 Uiso 1 1 calc R . . . .
N2 N 0.4045(7) 0.4881(3) 0.2134(5) 0.030(2) Uani 1 1 d . . . . .
C4 C 0.1409(9) 0.4504(4) 0.1408(7) 0.034(3) Uani 1 1 d . . . . .
C16 C 0.7191(9) 0.4726(4) 0.3261(8) 0.042(3) Uani 1 1 d . . . . .
C42 C 0.6438(9) 0.3398(5) 0.3140(8) 0.060(4) Uani 1 1 d . . . . .
H42A H 0.7017 0.3597 0.3433 0.090 Uiso 1 1 calc GR . . . .
H42B H 0.6218 0.3553 0.2571 0.090 Uiso 1 1 calc GR . . . .
H42C H 0.6688 0.3052 0.3046 0.090 Uiso 1 1 calc GR . . . .
C34 C 0.4518(11) 0.3219(4) 0.3388(7) 0.042(3) Uani 1 1 d . . . . .
C39 C 0.5513(9) 0.3386(4) 0.3701(7) 0.036(3) Uani 1 1 d . . . . .
C25 C 0.3703(10) 0.3249(4) 0.0199(7) 0.038(3) Uani 1 1 d . . . . .
C14 C 0.5280(9) 0.4750(4) 0.3412(7) 0.030(3) Uani 1 1 d . . . . .
C27 C 0.4159(9) 0.3550(5) -0.1184(8) 0.060(4) Uani 1 1 d . . . . .
H27 H 0.4672 0.3634 -0.1589 0.072 Uiso 1 1 calc R . . . .
C1 C 0.3340(9) 0.4525(4) 0.1900(6) 0.032(3) Uani 1 1 d . . . . .
H1 H 0.3471 0.4171 0.1892 0.038 Uiso 1 1 calc R . . . .
C2 C 0.2528(10) 0.5267(5) 0.1758(8) 0.050(3) Uani 1 1 d . . . . .
H2 H 0.1996 0.5517 0.1633 0.059 Uiso 1 1 calc R . . . .
C13 C 0.5123(8) 0.4803(4) 0.2515(7) 0.030(3) Uani 1 1 d . . . . .
C26 C 0.4481(11) 0.3382(5) -0.0343(9) 0.062(4) Uani 1 1 d . . . . .
C3 C 0.3564(10) 0.5348(4) 0.2056(7) 0.046(3) Uani 1 1 d . . . . .
H3 H 0.3891 0.5666 0.2185 0.055 Uiso 1 1 calc R . . . .
C19 C 0.4335(9) 0.4722(4) 0.3970(7) 0.045(3) Uani 1 1 d . . . . .
H19A H 0.4585 0.4654 0.4582 0.068 Uiso 1 1 calc GR . . . .
H19B H 0.3857 0.4450 0.3752 0.068 Uiso 1 1 calc GR . . . .
H19C H 0.3951 0.5045 0.3937 0.068 Uiso 1 1 calc GR . . . .
C24 C 0.4625(12) 0.2576(5) 0.2187(8) 0.066(4) Uani 1 1 d . . . . .
H24 H 0.4887 0.2297 0.2531 0.079 Uiso 1 1 calc R . . . .
C41 C 0.4882(11) 0.3779(5) 0.6032(7) 0.065(4) Uani 1 1 d . . . . .
H41A H 0.4354 0.4047 0.6093 0.097 Uiso 1 1 calc GR . . . .
H41B H 0.5601 0.3918 0.6154 0.097 Uiso 1 1 calc GR . . . .
H41C H 0.4763 0.3507 0.6451 0.097 Uiso 1 1 calc GR . . . .
C32 C 0.2746(11) 0.3779(6) -0.2351(8) 0.076(5) Uani 1 1 d . . . . .
H32A H 0.1968 0.3815 -0.2413 0.114 Uiso 1 1 calc GR . . . .
H32B H 0.2971 0.3533 -0.2782 0.114 Uiso 1 1 calc GR . . . .
H32C H 0.3079 0.4107 -0.2452 0.114 Uiso 1 1 calc GR . . . .
C35 C 0.3625(10) 0.3207(5) 0.3907(9) 0.054(4) Uani 1 1 d . . . . .
C18 C 0.5937(9) 0.4805(5) 0.1973(7) 0.046(3) Uani 1 1 d . . . . .
C20 C 0.8297(9) 0.4675(5) 0.3675(8) 0.062(4) Uani 1 1 d . . . . .
H20A H 0.8347 0.4845 0.4248 0.094 Uiso 1 1 calc GR . . . .
H20B H 0.8800 0.4831 0.3293 0.094 Uiso 1 1 calc GR . . . .
H20C H 0.8472 0.4316 0.3754 0.094 Uiso 1 1 calc GR . . . .
C40 C 0.2573(10) 0.3011(5) 0.3541(9) 0.068(4) Uani 1 1 d . . . . .
H40A H 0.2575 0.2640 0.3564 0.102 Uiso 1 1 calc GR . . . .
H40B H 0.2445 0.3122 0.2928 0.102 Uiso 1 1 calc GR . . . .
H40C H 0.2007 0.3142 0.3889 0.102 Uiso 1 1 calc GR . . . .
C6 C 0.0092(10) 0.4246(5) 0.0298(8) 0.053(3) Uani 1 1 d . . . . .
H6 H -0.0163 0.4225 -0.0303 0.063 Uiso 1 1 calc R . . . .
C5 C 0.1073(9) 0.4479(4) 0.0521(7) 0.039(3) Uani 1 1 d . . . . .
C21 C 0.5738(11) 0.4850(6) 0.0973(8) 0.088(5) Uani 1 1 d . . . . .
H21A H 0.5160 0.4621 0.0769 0.132 Uiso 1 1 calc GR . . . .
H21B H 0.6389 0.4759 0.0692 0.132 Uiso 1 1 calc GR . . . .
H21C H 0.5538 0.5199 0.0818 0.132 Uiso 1 1 calc GR . . . .
C17 C 0.6969(10) 0.4769(5) 0.2360(8) 0.059(4) Uani 1 1 d . . . . .
H17 H 0.7547 0.4774 0.1992 0.071 Uiso 1 1 calc R . . . .
C8 C -0.0154(10) 0.4081(5) 0.1820(9) 0.055(4) Uani 1 1 d . . . . .
H8 H -0.0584 0.3949 0.2254 0.066 Uiso 1 1 calc R . . . .
C31 C 0.5685(9) 0.3353(7) -0.0070(9) 0.092(6) Uani 1 1 d . . . . .
H31A H 0.5876 0.3618 0.0362 0.139 Uiso 1 1 calc GR . . . .
H31B H 0.6091 0.3401 -0.0590 0.139 Uiso 1 1 calc GR . . . .
H31C H 0.5853 0.3021 0.0190 0.139 Uiso 1 1 calc GR . . . .
C9 C 0.0803(11) 0.4305(5) 0.2080(8) 0.058(4) Uani 1 1 d . . . . .
C12 C 0.1207(10) 0.4365(6) 0.3031(8) 0.068(4) Uani 1 1 d . . . . .
H12A H 0.1854 0.4162 0.3147 0.103 Uiso 1 1 calc GR . . . .
H12B H 0.0659 0.4250 0.3412 0.103 Uiso 1 1 calc GR . . . .
H12C H 0.1371 0.4722 0.3152 0.103 Uiso 1 1 calc GR . . . .
C62 C 0.0396(12) 0.7097(6) 0.1465(9) 0.082(5) Uani 1 1 d . . . . .
H62A H 0.0989 0.7293 0.1253 0.122 Uiso 1 1 calc GR . . . .
H62B H -0.0282 0.7248 0.1243 0.122 Uiso 1 1 calc GR . . . .
H62C H 0.0435 0.6748 0.1255 0.122 Uiso 1 1 calc GR . . . .
C11 C -0.1591(10) 0.3790(6) 0.0682(10) 0.081(5) Uani 1 1 d . . . . .
H11A H -0.1738 0.3802 0.0042 0.121 Uiso 1 1 calc GR . . . .
H11B H -0.2156 0.3969 0.0967 0.121 Uiso 1 1 calc GR . . . .
H11C H -0.1566 0.3436 0.0877 0.121 Uiso 1 1 calc GR . . . .
C7 C -0.0510(10) 0.4045(5) 0.0932(9) 0.055(4) Uani 1 1 d . . . . .
C23 C 0.4413(13) 0.2592(5) 0.1306(9) 0.075(5) Uani 1 1 d . . . . .
H23 H 0.4499 0.2322 0.0905 0.091 Uiso 1 1 calc R . . . .
C72 C 0.1853(15) 0.7062(7) 0.4896(10) 0.123(8) Uani 1 1 d . . . . .
H72A H 0.1534 0.7380 0.5080 0.184 Uiso 1 1 calc GR . . . .
H72B H 0.2600 0.7047 0.5129 0.184 Uiso 1 1 calc GR . . . .
H72C H 0.1461 0.6776 0.5125 0.184 Uiso 1 1 calc GR . . . .
C51 C -0.0422(11) 0.5927(6) 0.4251(9) 0.083(5) Uani 1 1 d . . . . .
H51A H -0.0047 0.5662 0.3945 0.124 Uiso 1 1 calc GR . . . .
H51B H -0.1190 0.5899 0.4102 0.124 Uiso 1 1 calc GR . . . .
H51C H -0.0276 0.5888 0.4888 0.124 Uiso 1 1 calc GR . . . .
C52 C -0.0673(12) 0.6808(7) 0.4295(15) 0.134(8) Uani 1 1 d . . . . .
H52A H -0.0412 0.7142 0.4132 0.201 Uiso 1 1 calc GR . . . .
H52B H -0.0653 0.6781 0.4938 0.201 Uiso 1 1 calc GR . . . .
H52C H -0.1409 0.6764 0.4047 0.201 Uiso 1 1 calc GR . . . .
C71 C 0.2592(14) 0.7406(7) 0.3674(12) 0.114(7) Uani 1 1 d . . . . .
H71A H 0.3314 0.7286 0.3847 0.171 Uiso 1 1 calc GR . . . .
H71B H 0.2479 0.7736 0.3946 0.171 Uiso 1 1 calc GR . . . .
H71C H 0.2504 0.7439 0.3032 0.171 Uiso 1 1 calc GR . . . .
C61 C 0.0251(18) 0.7613(7) 0.2681(13) 0.153(10) Uani 1 1 d . . . . .
H61A H -0.0522 0.7664 0.2672 0.230 Uiso 1 1 calc GR . . . .
H61B H 0.0553 0.7848 0.2267 0.230 Uiso 1 1 calc GR . . . .
H61C H 0.0573 0.7676 0.3275 0.230 Uiso 1 1 calc GR . . . .
C33 C 0.1834(9) 0.3132(5) 0.0585(8) 0.053(3) Uani 1 1 d . . . . .
H33A H 0.1788 0.3392 0.1038 0.080 Uiso 1 1 calc GR . . . .
H33B H 0.2057 0.2811 0.0863 0.080 Uiso 1 1 calc GR . . . .
H33C H 0.1135 0.3089 0.0266 0.080 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Cl1 2.507(3) . ?
Ta1 Cl2 2.522(3) . ?
Ta1 Cl3 2.513(3) . ?
Ta1 N6 1.969(10) . ?
Ta1 N5 1.976(11) . ?
Ta1 N7 1.969(11) . ?
N6 C62 1.461(16) . ?
N6 C61 1.439(18) . ?
N5 C51 1.508(16) . ?
N5 C52 1.373(17) . ?
C29 H29 0.9500 . ?
C29 C28 1.278(15) . ?
C29 C30 1.226(15) . ?
N7 C72 1.407(18) . ?
N7 C71 1.481(19) . ?
C22 N3 1.359(13) . ?
C22 N4 1.358(13) . ?
N1 C4 1.452(13) . ?
N1 C1 1.342(13) . ?
N1 C2 1.368(14) . ?
C28 C27 1.376(16) . ?
C28 C32 1.528(16) . ?
C36 H36 0.9500 . ?
C36 C37 1.389(17) . ?
C36 C35 1.375(17) . ?
N3 C25 1.477(14) . ?
N3 C23 1.385(15) . ?
C38 H38 0.9500 . ?
C38 C37 1.372(16) . ?
C38 C39 1.411(15) . ?
C30 C25 1.340(15) . ?
C30 C33 1.566(16) . ?
N4 C34 1.449(14) . ?
N4 C24 1.381(14) . ?
C37 C41 1.513(16) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 C5 1.493(15) . ?
C15 H15 0.9500 . ?
C15 C16 1.378(15) . ?
C15 C14 1.385(14) . ?
N2 C1 1.324(13) . ?
N2 C13 1.450(13) . ?
N2 C3 1.376(13) . ?
C4 C5 1.388(15) . ?
C4 C9 1.420(16) . ?
C16 C20 1.491(15) . ?
C16 C17 1.386(16) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42 C39 1.493(15) . ?
C34 C39 1.378(15) . ?
C34 C35 1.420(17) . ?
C25 C26 1.371(17) . ?
C14 C13 1.373(14) . ?
C14 C19 1.512(14) . ?
C27 H27 0.9500 . ?
C27 C26 1.388(17) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.365(15) . ?
C13 C18 1.360(15) . ?
C26 C31 1.542(17) . ?
C3 H3 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C23 1.350(17) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C35 C40 1.492(16) . ?
C18 C21 1.530(16) . ?
C18 C17 1.390(16) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C5 1.400(16) . ?
C6 C7 1.375(17) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C17 H17 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.372(17) . ?
C8 C7 1.398(17) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C9 C12 1.510(17) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C7 1.540(17) . ?
C23 H23 0.9500 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?

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
Cl1 Ta1 Cl2 86.49(9) . . ?
Cl1 Ta1 Cl3 82.86(11) . . ?
Cl3 Ta1 Cl2 87.79(11) . . ?
N6 Ta1 Cl1 170.7(3) . . ?
N6 Ta1 Cl2 91.7(3) . . ?
N6 Ta1 Cl3 88.0(3) . . ?
N6 Ta1 N5 100.7(5) . . ?
N6 Ta1 N7 90.5(4) . . ?
N5 Ta1 Cl1 88.4(3) . . ?
N5 Ta1 Cl2 88.2(3) . . ?
N5 Ta1 Cl3 170.6(3) . . ?
N7 Ta1 Cl1 91.5(3) . . ?
N7 Ta1 Cl2 177.7(4) . . ?
N7 Ta1 Cl3 93.0(4) . . ?
N7 Ta1 N5 90.6(5) . . ?
C62 N6 Ta1 123.6(9) . . ?
C61 N6 Ta1 128.7(10) . . ?
C61 N6 C62 106.1(12) . . ?
C51 N5 Ta1 124.4(8) . . ?
C52 N5 Ta1 126.0(11) . . ?
C52 N5 C51 109.2(12) . . ?
C28 C29 H29 113.6 . . ?
C30 C29 H29 113.6 . . ?
C30 C29 C28 132.8(14) . . ?
C72 N7 Ta1 130.3(11) . . ?
C72 N7 C71 107.1(13) . . ?
C71 N7 Ta1 121.5(11) . . ?
N4 C22 N3 102.6(8) . . ?
C1 N1 C4 125.9(10) . . ?
C1 N1 C2 109.6(9) . . ?
C2 N1 C4 124.4(10) . . ?
C29 C28 C27 114.0(11) . . ?
C29 C28 C32 127.6(12) . . ?
C27 C28 C32 118.4(11) . . ?
C37 C36 H36 117.9 . . ?
C35 C36 H36 117.9 . . ?
C35 C36 C37 124.2(12) . . ?
C22 N3 C25 123.4(9) . . ?
C22 N3 C23 111.7(9) . . ?
C23 N3 C25 124.9(10) . . ?
C37 C38 H38 118.7 . . ?
C37 C38 C39 122.7(10) . . ?
C39 C38 H38 118.7 . . ?
C29 C30 C25 116.0(13) . . ?
C29 C30 C33 127.0(11) . . ?
C25 C30 C33 117.0(11) . . ?
C22 N4 C34 121.9(9) . . ?
C22 N4 C24 113.4(9) . . ?
C24 N4 C34 124.7(10) . . ?
C36 C37 C41 120.5(12) . . ?
C38 C37 C36 117.4(11) . . ?
C38 C37 C41 122.2(12) . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
C16 C15 H15 118.4 . . ?
C16 C15 C14 123.1(10) . . ?
C14 C15 H15 118.4 . . ?
C1 N2 C13 126.5(9) . . ?
C1 N2 C3 109.5(9) . . ?
C3 N2 C13 123.7(9) . . ?
C5 C4 N1 119.4(10) . . ?
C5 C4 C9 122.9(11) . . ?
C9 C4 N1 117.7(10) . . ?
C15 C16 C20 120.9(10) . . ?
C15 C16 C17 116.2(11) . . ?
C17 C16 C20 122.8(11) . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
C39 C34 N4 118.3(12) . . ?
C39 C34 C35 123.2(10) . . ?
C35 C34 N4 118.5(11) . . ?
C38 C39 C42 120.9(10) . . ?
C34 C39 C38 116.8(10) . . ?
C34 C39 C42 122.2(10) . . ?
C30 C25 N3 122.0(12) . . ?
C30 C25 C26 120.4(11) . . ?
C26 C25 N3 117.6(11) . . ?
C15 C14 C19 122.6(10) . . ?
C13 C14 C15 117.4(10) . . ?
C13 C14 C19 120.1(10) . . ?
C28 C27 H27 120.4 . . ?
C28 C27 C26 119.1(12) . . ?
C26 C27 H27 120.4 . . ?
N1 C1 H1 126.2 . . ?
N2 C1 N1 107.6(9) . . ?
N2 C1 H1 126.2 . . ?
N1 C2 H2 126.8 . . ?
C3 C2 N1 106.3(10) . . ?
C3 C2 H2 126.8 . . ?
C14 C13 N2 118.5(10) . . ?
C18 C13 N2 118.6(9) . . ?
C18 C13 C14 122.9(10) . . ?
C25 C26 C27 117.7(12) . . ?
C25 C26 C31 123.6(12) . . ?
C27 C26 C31 118.8(13) . . ?
N2 C3 H3 126.5 . . ?
C2 C3 N2 107.0(10) . . ?
C2 C3 H3 126.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C24 H24 127.5 . . ?
C23 C24 N4 105.0(11) . . ?
C23 C24 H24 127.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C36 C35 C34 115.7(12) . . ?
C36 C35 C40 123.4(13) . . ?
C34 C35 C40 121.0(12) . . ?
C13 C18 C21 121.9(11) . . ?
C13 C18 C17 117.5(10) . . ?
C17 C18 C21 120.6(11) . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C7 C6 C5 121.3(11) . . ?
C4 C5 C10 121.8(10) . . ?
C4 C5 C6 117.3(11) . . ?
C6 C5 C10 120.9(10) . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C17 C18 122.9(12) . . ?
C16 C17 H17 118.6 . . ?
C18 C17 H17 118.6 . . ?
C9 C8 H8 119.2 . . ?
C9 C8 C7 121.5(12) . . ?
C7 C8 H8 119.2 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C4 C9 C12 119.4(12) . . ?
C8 C9 C4 117.1(11) . . ?
C8 C9 C12 123.4(13) . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N6 C62 H62A 109.5 . . ?
N6 C62 H62B 109.5 . . ?
N6 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
C6 C7 C8 119.9(12) . . ?
C6 C7 C11 121.0(12) . . ?
C8 C7 C11 119.1(13) . . ?
N3 C23 H23 126.4 . . ?
C24 C23 N3 107.3(11) . . ?
C24 C23 H23 126.4 . . ?
N7 C72 H72A 109.5 . . ?
N7 C72 H72B 109.5 . . ?
N7 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N5 C51 H51A 109.5 . . ?
N5 C51 H51B 109.5 . . ?
N5 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N5 C52 H52A 109.5 . . ?
N5 C52 H52B 109.5 . . ?
N5 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N7 C71 H71A 109.5 . . ?
N7 C71 H71B 109.5 . . ?
N7 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N6 C61 H61A 109.5 . . ?
N6 C61 H61B 109.5 . . ?
N6 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1 C22 0.95 2.23 3.171(15) 171.4 .

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
C29 C28 C27 C26 -0.4(19) . . . . ?
C29 C30 C25 N3 176.7(11) . . . . ?
C29 C30 C25 C26 -0.8(17) . . . . ?
C22 N3 C25 C30 -76.2(14) . . . . ?
C22 N3 C25 C26 101.4(13) . . . . ?
C22 N3 C23 C24 0.3(16) . . . . ?
C22 N4 C34 C39 -93.7(13) . . . . ?
C22 N4 C34 C35 85.6(14) . . . . ?
C22 N4 C24 C23 -0.3(16) . . . . ?
N1 C4 C5 C10 2.5(16) . . . . ?
N1 C4 C5 C6 -178.4(10) . . . . ?
N1 C4 C9 C8 178.2(10) . . . . ?
N1 C4 C9 C12 0.6(16) . . . . ?
N1 C2 C3 N2 0.8(13) . . . . ?
C28 C29 C30 C25 4(2) . . . . ?
C28 C29 C30 C33 -176.8(13) . . . . ?
C28 C27 C26 C25 2(2) . . . . ?
C28 C27 C26 C31 -177.8(13) . . . . ?
N3 C22 N4 C34 177.8(10) . . . . ?
N3 C22 N4 C24 0.5(13) . . . . ?
N3 C25 C26 C27 -179.5(11) . . . . ?
N3 C25 C26 C31 0.8(19) . . . . ?
C30 C29 C28 C27 -3(2) . . . . ?
C30 C29 C28 C32 176.4(14) . . . . ?
C30 C25 C26 C27 -1.9(19) . . . . ?
C30 C25 C26 C31 178.4(13) . . . . ?
N4 C22 N3 C25 178.5(10) . . . . ?
N4 C22 N3 C23 -0.5(13) . . . . ?
N4 C34 C39 C38 177.9(10) . . . . ?
N4 C34 C39 C42 -0.3(16) . . . . ?
N4 C34 C35 C36 -177.1(10) . . . . ?
N4 C34 C35 C40 2.2(17) . . . . ?
N4 C24 C23 N3 0.0(17) . . . . ?
C37 C36 C35 C34 -1.1(18) . . . . ?
C37 C36 C35 C40 179.6(12) . . . . ?
C37 C38 C39 C42 177.6(11) . . . . ?
C37 C38 C39 C34 -0.7(17) . . . . ?
C15 C16 C17 C18 0.8(19) . . . . ?
C15 C14 C13 N2 -175.3(9) . . . . ?
C15 C14 C13 C18 1.9(16) . . . . ?
N2 C13 C18 C21 -4.4(17) . . . . ?
N2 C13 C18 C17 175.1(10) . . . . ?
C4 N1 C1 N2 -177.6(9) . . . . ?
C4 N1 C2 C3 177.4(10) . . . . ?
C16 C15 C14 C13 -0.2(16) . . . . ?
C16 C15 C14 C19 178.4(10) . . . . ?
C34 N4 C24 C23 -177.5(13) . . . . ?
C39 C38 C37 C36 1.7(18) . . . . ?
C39 C38 C37 C41 -177.5(11) . . . . ?
C39 C34 C35 C36 2.2(17) . . . . ?
C39 C34 C35 C40 -178.5(11) . . . . ?
C25 N3 C23 C24 -178.6(12) . . . . ?
C14 C15 C16 C20 -178.9(11) . . . . ?
C14 C15 C16 C17 -1.1(17) . . . . ?
C14 C13 C18 C21 178.3(12) . . . . ?
C14 C13 C18 C17 -2.2(18) . . . . ?
C1 N1 C4 C5 -101.2(13) . . . . ?
C1 N1 C4 C9 80.3(13) . . . . ?
C1 N1 C2 C3 -1.0(13) . . . . ?
C1 N2 C13 C14 -86.7(13) . . . . ?
C1 N2 C13 C18 95.9(13) . . . . ?
C1 N2 C3 C2 -0.3(12) . . . . ?
C2 N1 C4 C5 80.6(14) . . . . ?
C2 N1 C4 C9 -97.8(13) . . . . ?
C2 N1 C1 N2 0.8(12) . . . . ?
C13 N2 C1 N1 172.9(9) . . . . ?
C13 N2 C3 C2 -173.7(10) . . . . ?
C13 C18 C17 C16 0.7(19) . . . . ?
C3 N2 C1 N1 -0.3(11) . . . . ?
C3 N2 C13 C14 85.6(12) . . . . ?
C3 N2 C13 C18 -91.8(13) . . . . ?
C19 C14 C13 N2 6.0(14) . . . . ?
C19 C14 C13 C18 -176.7(10) . . . . ?
C24 N4 C34 C39 83.3(15) . . . . ?
C24 N4 C34 C35 -97.4(15) . . . . ?
C32 C28 C27 C26 -179.9(13) . . . . ?
C35 C36 C37 C38 -0.8(19) . . . . ?
C35 C36 C37 C41 178.4(11) . . . . ?
C35 C34 C39 C38 -1.3(17) . . . . ?
C35 C34 C39 C42 -179.6(11) . . . . ?
C20 C16 C17 C18 178.6(12) . . . . ?
C5 C4 C9 C8 -0.1(18) . . . . ?
C5 C4 C9 C12 -177.7(11) . . . . ?
C5 C6 C7 C8 1(2) . . . . ?
C5 C6 C7 C11 179.8(12) . . . . ?
C21 C18 C17 C16 -179.7(13) . . . . ?
C9 C4 C5 C10 -179.2(11) . . . . ?
C9 C4 C5 C6 0.0(17) . . . . ?
C9 C8 C7 C6 -1(2) . . . . ?
C9 C8 C7 C11 180.0(12) . . . . ?
C7 C6 C5 C10 178.6(12) . . . . ?
C7 C6 C5 C4 -0.5(18) . . . . ?
C7 C8 C9 C4 0.9(19) . . . . ?
C7 C8 C9 C12 178.4(12) . . . . ?
C23 N3 C25 C30 102.6(15) . . . . ?
C23 N3 C25 C26 -79.8(15) . . . . ?
C33 C30 C25 N3 -2.9(16) . . . . ?
C33 C30 C25 C26 179.6(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1b
_database_code_depnum_ccdc_archive 'CCDC 1530659'
_audit_update_record             
;
2017-02-02 deposited with the CCDC.
2017-03-07 downloaded from the CCDC.
;
_audit_creation_date             2017-01-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5289)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H38 F3 N4 Ta'
_chemical_formula_sum            'C25 H38 F3 N4 Ta'
_chemical_formula_weight         632.54
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8138(6)
_cell_length_b                   9.5873(7)
_cell_length_c                   16.5828(11)
_cell_angle_alpha                81.404(2)
_cell_angle_beta                 84.287(2)
_cell_angle_gamma                71.383(2)
_cell_volume                     1311.01(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9850
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.78
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.728
_shelx_estimated_absorpt_T_min   0.252
_exptl_absorpt_coefficient_mu    4.232
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.4064
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1182 before and 0.0388 after correction. The Ratio of minimum to maximum transmission is 0.5453. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19316
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         25.779
_diffrn_reflns_theta_min         2.259
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4900
_reflns_number_total             5011
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         5011
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0149
_refine_ls_R_factor_gt           0.0144
_refine_ls_restrained_S_all      1.085
_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)+(0.0148P)²+0.6618P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0365
_refine_ls_wR_factor_ref         0.0368
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C15(H15), C17(H17)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C41(H41A,H41B,H41C), C42(H42A,
 H42B,H42C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.50476(2) 0.61698(2) 0.77103(2) 0.01470(4) Uani 1 1 d . . . . .
F3 F 0.41562(16) 0.58832(14) 0.67656(8) 0.0290(3) Uani 1 1 d . . . . .
F2 F 0.56563(17) 0.78361(14) 0.71246(8) 0.0313(3) Uani 1 1 d . . . . .
F1 F 0.65423(16) 0.58920(15) 0.85248(8) 0.0308(3) Uani 1 1 d . . . . .
N1 N 0.8391(2) 0.52683(19) 0.64320(11) 0.0228(4) Uani 1 1 d . . . . .
N2 N 0.8367(2) 0.33360(19) 0.72792(10) 0.0235(4) Uani 1 1 d . . . . .
N4 N 0.3172(2) 0.7722(2) 0.81556(11) 0.0248(4) Uani 1 1 d . . . . .
N3 N 0.4366(2) 0.4518(2) 0.83387(13) 0.0287(4) Uani 1 1 d . . . . .
C1 C 0.7529(2) 0.4753(2) 0.70457(12) 0.0174(4) Uani 1 1 d . . . . .
C2 C 0.9916(3) 0.4165(3) 0.62017(16) 0.0399(7) Uani 1 1 d . . . . .
H2A H 1.0847 0.4493 0.6272 0.048 Uiso 1 1 calc R . . . .
H2B H 0.9940 0.3975 0.5629 0.048 Uiso 1 1 calc R . . . .
C3 C 0.9902(3) 0.2798(3) 0.67986(16) 0.0413(7) Uani 1 1 d . . . . .
H3A H 0.9916 0.1963 0.6508 0.050 Uiso 1 1 calc R . . . .
H3B H 1.0826 0.2480 0.7151 0.050 Uiso 1 1 calc R . . . .
C4 C 0.8036(2) 0.6708(2) 0.59527(12) 0.0195(4) Uani 1 1 d . . . . .
C5 C 0.7132(3) 0.6980(2) 0.52704(12) 0.0219(4) Uani 1 1 d . . . . .
C6 C 0.6900(3) 0.8343(2) 0.47811(13) 0.0237(5) Uani 1 1 d . . . . .
H6 H 0.6267 0.8558 0.4320 0.028 Uiso 1 1 calc R . . . .
C7 C 0.7570(3) 0.9394(2) 0.49508(13) 0.0249(5) Uani 1 1 d . . . . .
C8 C 0.8479(3) 0.9063(2) 0.56284(14) 0.0266(5) Uani 1 1 d . . . . .
H8 H 0.8953 0.9768 0.5744 0.032 Uiso 1 1 calc R . . . .
C9 C 0.8725(3) 0.7734(2) 0.61467(13) 0.0237(4) Uani 1 1 d . . . . .
C10 C 0.6417(3) 0.5857(3) 0.50654(14) 0.0320(5) Uani 1 1 d . . . . .
H10A H 0.7248 0.4891 0.5066 0.048 Uiso 1 1 calc GR . . . .
H10B H 0.5981 0.6173 0.4523 0.048 Uiso 1 1 calc GR . . . .
H10C H 0.5555 0.5774 0.5473 0.048 Uiso 1 1 calc GR . . . .
C11 C 0.7286(3) 1.0865(3) 0.44088(16) 0.0366(6) Uani 1 1 d . . . . .
H11A H 0.7519 1.1580 0.4703 0.055 Uiso 1 1 calc GR . . . .
H11B H 0.6164 1.1240 0.4261 0.055 Uiso 1 1 calc GR . . . .
H11C H 0.7990 1.0725 0.3912 0.055 Uiso 1 1 calc GR . . . .
C12 C 0.9658(3) 0.7442(3) 0.69019(15) 0.0366(6) Uani 1 1 d . . . . .
H12A H 1.0748 0.6790 0.6797 0.055 Uiso 1 1 calc GR . . . .
H12B H 0.9126 0.6965 0.7356 0.055 Uiso 1 1 calc GR . . . .
H12C H 0.9706 0.8384 0.7043 0.055 Uiso 1 1 calc GR . . . .
C13 C 0.7911(3) 0.2243(2) 0.78537(12) 0.0188(4) Uani 1 1 d . . . . .
C14 C 0.8552(2) 0.1860(2) 0.86212(12) 0.0186(4) Uani 1 1 d . . . . .
C15 C 0.8243(3) 0.0677(2) 0.91274(12) 0.0199(4) Uani 1 1 d . . . . .
H15 H 0.8671 0.0405 0.9652 0.024 Uiso 1 1 calc R . . . .
C16 C 0.7329(3) -0.0122(2) 0.88918(13) 0.0243(5) Uani 1 1 d . . . . .
C17 C 0.6710(3) 0.0292(2) 0.81236(14) 0.0296(5) Uani 1 1 d . . . . .
H17 H 0.6085 -0.0245 0.7954 0.035 Uiso 1 1 calc R . . . .
C18 C 0.6977(3) 0.1469(2) 0.75955(13) 0.0265(5) Uani 1 1 d . . . . .
C19 C 0.9546(3) 0.2700(3) 0.89000(14) 0.0292(5) Uani 1 1 d . . . . .
H19A H 0.9644 0.2458 0.9492 0.044 Uiso 1 1 calc GR . . . .
H19B H 0.9026 0.3768 0.8767 0.044 Uiso 1 1 calc GR . . . .
H19C H 1.0615 0.2419 0.8623 0.044 Uiso 1 1 calc GR . . . .
C20 C 0.7010(4) -0.1398(3) 0.94569(17) 0.0394(6) Uani 1 1 d . . . . .
H20A H 0.6023 -0.1542 0.9314 0.059 Uiso 1 1 calc GR . . . .
H20B H 0.6891 -0.1178 1.0022 0.059 Uiso 1 1 calc GR . . . .
H20C H 0.7910 -0.2304 0.9401 0.059 Uiso 1 1 calc GR . . . .
C21 C 0.6267(4) 0.1916(3) 0.67714(15) 0.0450(7) Uani 1 1 d . . . . .
H21A H 0.5428 0.2878 0.6768 0.067 Uiso 1 1 calc GR . . . .
H21B H 0.5801 0.1168 0.6660 0.067 Uiso 1 1 calc GR . . . .
H21C H 0.7108 0.1994 0.6350 0.067 Uiso 1 1 calc GR . . . .
C41 C 0.2763(3) 0.9319(3) 0.79277(18) 0.0404(6) Uani 1 1 d . . . . .
H41A H 0.1641 0.9718 0.7782 0.061 Uiso 1 1 calc GR . . . .
H41B H 0.3459 0.9531 0.7458 0.061 Uiso 1 1 calc GR . . . .
H41C H 0.2913 0.9784 0.8389 0.061 Uiso 1 1 calc GR . . . .
C42 C 0.2008(3) 0.7444(3) 0.87980(17) 0.0451(7) Uani 1 1 d . . . . .
H42A H 0.2104 0.7876 0.9283 0.068 Uiso 1 1 calc GR . . . .
H42B H 0.2215 0.6372 0.8937 0.068 Uiso 1 1 calc GR . . . .
H42C H 0.0922 0.7898 0.8605 0.068 Uiso 1 1 calc GR . . . .
C31 C 0.4785(3) 0.3838(3) 0.91709(16) 0.0455(7) Uani 1 1 d . . . . .
H31A H 0.3830 0.4103 0.9543 0.068 Uiso 1 1 calc GR . . . .
H31B H 0.5611 0.4199 0.9342 0.068 Uiso 1 1 calc GR . . . .
H31C H 0.5196 0.2757 0.9185 0.068 Uiso 1 1 calc GR . . . .
C32 C 0.3160(3) 0.3933(3) 0.8084(2) 0.0541(8) Uani 1 1 d . . . . .
H32A H 0.3589 0.2850 0.8117 0.081 Uiso 1 1 calc GR . . . .
H32B H 0.2900 0.4353 0.7520 0.081 Uiso 1 1 calc GR . . . .
H32C H 0.2189 0.4207 0.8444 0.081 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 F3 1.9127(12) . ?
Ta1 F2 1.9398(12) . ?
Ta1 F1 1.9114(12) . ?
Ta1 N4 2.0017(18) . ?
Ta1 N3 1.9861(18) . ?
Ta1 C1 2.432(2) . ?
N1 C1 1.339(3) . ?
N1 C2 1.477(3) . ?
N1 C4 1.443(2) . ?
N2 C1 1.342(3) . ?
N2 C3 1.481(3) . ?
N2 C13 1.436(3) . ?
N4 C41 1.456(3) . ?
N4 C42 1.460(3) . ?
N3 C31 1.464(3) . ?
N3 C32 1.471(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.522(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.393(3) . ?
C4 C9 1.397(3) . ?
C5 C6 1.397(3) . ?
C5 C10 1.503(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.393(3) . ?
C7 C8 1.384(3) . ?
C7 C11 1.517(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.394(3) . ?
C9 C12 1.509(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.395(3) . ?
C13 C18 1.402(3) . ?
C14 C15 1.390(3) . ?
C14 C19 1.507(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(3) . ?
C16 C17 1.388(3) . ?
C16 C20 1.510(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(3) . ?
C18 C21 1.506(3) . ?
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 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?

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
F3 Ta1 F2 91.99(6) . . ?
F3 Ta1 N4 100.14(7) . . ?
F3 Ta1 N3 89.02(8) . . ?
F3 Ta1 C1 82.11(6) . . ?
F2 Ta1 N4 84.90(7) . . ?
F2 Ta1 N3 177.74(6) . . ?
F2 Ta1 C1 82.44(6) . . ?
F1 Ta1 F3 159.78(6) . . ?
F1 Ta1 F2 91.52(6) . . ?
F1 Ta1 N4 100.00(7) . . ?
F1 Ta1 N3 88.22(7) . . ?
F1 Ta1 C1 78.62(6) . . ?
N4 Ta1 C1 167.22(7) . . ?
N3 Ta1 N4 92.93(8) . . ?
N3 Ta1 C1 99.70(7) . . ?
C1 N1 C2 114.19(17) . . ?
C1 N1 C4 130.00(18) . . ?
C4 N1 C2 115.79(17) . . ?
C1 N2 C3 114.00(17) . . ?
C1 N2 C13 129.40(18) . . ?
C13 N2 C3 116.17(16) . . ?
C41 N4 Ta1 126.60(15) . . ?
C41 N4 C42 107.87(19) . . ?
C42 N4 Ta1 125.48(15) . . ?
C31 N3 Ta1 126.11(18) . . ?
C31 N3 C32 108.7(2) . . ?
C32 N3 Ta1 124.59(18) . . ?
N1 C1 Ta1 126.75(14) . . ?
N1 C1 N2 107.08(17) . . ?
N2 C1 Ta1 125.91(14) . . ?
N1 C2 H2A 111.3 . . ?
N1 C2 H2B 111.3 . . ?
N1 C2 C3 102.44(18) . . ?
H2A C2 H2B 109.2 . . ?
C3 C2 H2A 111.3 . . ?
C3 C2 H2B 111.3 . . ?
N2 C3 C2 102.29(18) . . ?
N2 C3 H3A 111.3 . . ?
N2 C3 H3B 111.3 . . ?
C2 C3 H3A 111.3 . . ?
C2 C3 H3B 111.3 . . ?
H3A C3 H3B 109.2 . . ?
C5 C4 N1 118.71(19) . . ?
C5 C4 C9 122.21(18) . . ?
C9 C4 N1 118.84(19) . . ?
C4 C5 C6 117.8(2) . . ?
C4 C5 C10 121.49(19) . . ?
C6 C5 C10 120.7(2) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 C5 121.8(2) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 C11 120.4(2) . . ?
C8 C7 C6 118.23(19) . . ?
C8 C7 C11 121.3(2) . . ?
C7 C8 H8 118.8 . . ?
C7 C8 C9 122.4(2) . . ?
C9 C8 H8 118.8 . . ?
C4 C9 C12 121.58(19) . . ?
C8 C9 C4 117.5(2) . . ?
C8 C9 C12 120.9(2) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N2 119.26(19) . . ?
C14 C13 C18 121.48(19) . . ?
C18 C13 N2 118.86(18) . . ?
C13 C14 C19 121.42(19) . . ?
C15 C14 C13 117.96(19) . . ?
C15 C14 C19 120.62(18) . . ?
C14 C15 H15 118.9 . . ?
C14 C15 C16 122.26(19) . . ?
C16 C15 H15 118.9 . . ?
C15 C16 C20 121.0(2) . . ?
C17 C16 C15 118.14(19) . . ?
C17 C16 C20 120.9(2) . . ?
C16 C17 H17 119.1 . . ?
C16 C17 C18 121.9(2) . . ?
C18 C17 H17 119.1 . . ?
C13 C18 C21 120.8(2) . . ?
C17 C18 C13 118.27(19) . . ?
C17 C18 C21 120.9(2) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N4 C41 H41A 109.5 . . ?
N4 C41 H41B 109.5 . . ?
N4 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N4 C42 H42A 109.5 . . ?
N4 C42 H42B 109.5 . . ?
N4 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N3 C31 H31A 109.5 . . ?
N3 C31 H31B 109.5 . . ?
N3 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N3 C32 H32A 109.5 . . ?
N3 C32 H32B 109.5 . . ?
N3 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
