# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_mo_ja24_sp_ii_61_2_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2383359'
loop_
_audit_author_name
_audit_author_address
'Josh Abbenseth'
;Humboldt Universitaet zu Berlin
Germany
;
_audit_update_record             
;
2024-12-13 deposited with the CCDC.	2024-12-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C65 H78 Cl4 N8 Ta2'
_chemical_formula_weight         1475.05

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.6831(8)
_cell_length_b                   10.0197(4)
_cell_length_c                   18.8593(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.358(2)
_cell_angle_gamma                90
_cell_volume                     3119.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9989
_cell_measurement_theta_max      30.15
_cell_measurement_theta_min      2.31

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_F_000             1476
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    3.723
_shelx_estimated_absorpt_T_min   0.433
_shelx_estimated_absorpt_T_max   0.964
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6029
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1190 before and 0.0681 after correction.
The Ratio of minimum to maximum transmission is 0.8081.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            72952
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_av_R_equivalents  0.0753
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.183
_diffrn_reflns_theta_max         30.538
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9543
_reflns_number_gt                7392
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_molecular_graphics    
'Mercury (P. A. Wood, J. Appl. Cryst., 53, 226-235, 2020)'
_computing_data_collection       'Bruker APEX2'
_computing_publication_material  
'FinalCif (Kratzert, https://dkratzert.de/finalcif.html)'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0129P)²+4.0321P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9543
_refine_ls_number_parameters     383
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_ref         0.0582
_refine_ls_wR_factor_gt          0.0507
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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 0.52509(2) 0.33594(2) 0.82288(2) 0.01620(3) Uani 1 1 d . . . . .
Cl1 Cl 0.42416(5) 0.23656(7) 0.73199(4) 0.02436(16) Uani 1 1 d . . . . .
Cl2 Cl 0.60607(4) 0.49056(7) 0.90263(4) 0.02282(15) Uani 1 1 d . . . . .
N1 N 0.43602(14) 0.3472(2) 0.89498(13) 0.0177(5) Uani 1 1 d . . . . .
N2 N 0.45115(14) 0.5170(2) 0.79362(13) 0.0165(5) Uani 1 1 d . . . . .
N3 N 0.57695(14) 0.4348(2) 0.73891(13) 0.0175(5) Uani 1 1 d . . . . .
C1 C 0.38973(17) 0.5416(3) 0.82890(16) 0.0168(6) Uani 1 1 d . . . . .
C2 C 0.38067(17) 0.4456(3) 0.88481(16) 0.0173(6) Uani 1 1 d . . . . .
C3 C 0.31428(17) 0.4702(3) 0.92325(16) 0.0187(6) Uani 1 1 d . . . . .
H3 H 0.303545 0.409174 0.959250 0.022 Uiso 1 1 calc R U . . .
C4 C 0.26594(18) 0.5803(3) 0.90906(16) 0.0210(6) Uani 1 1 d . . . . .
C5 C 0.27994(17) 0.6748(3) 0.85493(16) 0.0203(6) Uani 1 1 d . . . . .
H5 H 0.246361 0.751527 0.847325 0.024 Uiso 1 1 calc R U . . .
C6 C 0.34008(16) 0.6571(3) 0.81428(15) 0.0177(6) Uani 1 1 d . . . . .
C7 C 0.35264(18) 0.7442(3) 0.74997(16) 0.0191(6) Uani 1 1 d . . . . .
C8 C 0.43634(18) 0.7237(3) 0.72792(16) 0.0193(6) Uani 1 1 d . . . . .
C9 C 0.47381(19) 0.8099(3) 0.68690(17) 0.0245(7) Uani 1 1 d . . . . .
H9 H 0.449586 0.893979 0.674215 0.029 Uiso 1 1 calc R U . . .
C10 C 0.5488(2) 0.7759(3) 0.66268(18) 0.0256(7) Uani 1 1 d . . . . .
C11 C 0.58443(18) 0.6539(3) 0.67745(16) 0.0223(6) Uani 1 1 d . . . . .
H11 H 0.633084 0.632621 0.659293 0.027 Uiso 1 1 calc R U . . .
C12 C 0.54911(17) 0.5585(3) 0.71987(16) 0.0185(6) Uani 1 1 d . . . . .
C13 C 0.47634(17) 0.6006(3) 0.74609(15) 0.0174(6) Uani 1 1 d . . . . .
C14 C 0.1960(2) 0.6044(3) 0.94990(19) 0.0311(8) Uani 1 1 d . . . . .
H14A H 0.200775 0.693747 0.971279 0.047 Uiso 1 1 calc R U . . .
H14B H 0.196768 0.537440 0.987853 0.047 Uiso 1 1 calc R U . . .
H14C H 0.144871 0.597826 0.917084 0.047 Uiso 1 1 calc R U . . .
C15 C 0.29050(19) 0.6937(3) 0.68613(17) 0.0255(7) Uani 1 1 d . . . . .
H15A H 0.295948 0.746067 0.643214 0.038 Uiso 1 1 calc R U . . .
H15B H 0.235467 0.703667 0.697817 0.038 Uiso 1 1 calc R U . . .
H15C H 0.300919 0.599357 0.677113 0.038 Uiso 1 1 calc R U . . .
C16 C 0.3352(2) 0.8915(3) 0.7634(2) 0.0319(8) Uani 1 1 d . . . . .
H16A H 0.341865 0.943876 0.720778 0.048 Uiso 1 1 calc R U . . .
H16B H 0.373011 0.923853 0.804434 0.048 Uiso 1 1 calc R U . . .
H16C H 0.279507 0.900869 0.773586 0.048 Uiso 1 1 calc R U . . .
C17 C 0.5867(2) 0.8770(3) 0.6185(2) 0.0365(9) Uani 1 1 d . . . . .
H17A H 0.636490 0.839926 0.604548 0.055 Uiso 1 1 calc R U . . .
H17B H 0.599551 0.958271 0.646725 0.055 Uiso 1 1 calc R U . . .
H17C H 0.548631 0.898450 0.575336 0.055 Uiso 1 1 calc R U . . .
C18 C 0.43499(18) 0.2545(3) 0.95705(16) 0.0196(6) Uani 1 1 d . . . . .
H18 H 0.391068 0.284693 0.984218 0.023 Uiso 1 1 calc R U . . .
C19 C 0.41494(19) 0.1126(3) 0.93073(18) 0.0241(7) Uani 1 1 d . . . . .
H19A H 0.413254 0.053697 0.971955 0.036 Uiso 1 1 calc R U . . .
H19B H 0.456630 0.081215 0.903063 0.036 Uiso 1 1 calc R U . . .
H19C H 0.362085 0.111906 0.900270 0.036 Uiso 1 1 calc R U . . .
C20 C 0.51459(19) 0.2616(3) 1.00729(17) 0.0245(7) Uani 1 1 d . . . . .
H20A H 0.510678 0.208271 1.050221 0.037 Uiso 1 1 calc R U . . .
H20B H 0.526312 0.354616 1.021117 0.037 Uiso 1 1 calc R U . . .
H20C H 0.558204 0.226413 0.983001 0.037 Uiso 1 1 calc R U . . .
C21 C 0.64960(18) 0.3860(3) 0.70928(18) 0.0235(7) Uani 1 1 d . . . . .
H21 H 0.652634 0.435066 0.663569 0.028 Uiso 1 1 calc R U . . .
C22 C 0.6411(2) 0.2376(3) 0.6918(2) 0.0432(10) Uani 1 1 d . . . . .
H22A H 0.685283 0.209573 0.666161 0.065 Uiso 1 1 calc R U . . .
H22B H 0.589023 0.221403 0.661748 0.065 Uiso 1 1 calc R U . . .
H22C H 0.643580 0.186536 0.736421 0.065 Uiso 1 1 calc R U . . .
C23 C 0.7257(2) 0.4164(5) 0.7604(2) 0.0488(11) Uani 1 1 d . . . . .
H23A H 0.773064 0.387377 0.739229 0.073 Uiso 1 1 calc R U . . .
H23B H 0.724258 0.368955 0.805618 0.073 Uiso 1 1 calc R U . . .
H23C H 0.729142 0.512695 0.769498 0.073 Uiso 1 1 calc R U . . .
N4 N 0.5851(7) 0.1903(11) 0.8479(9) 0.0164(6) Uani 0.648(9) 1 d D . P A 1
C24 C 0.6234(5) 0.0716(6) 0.8689(5) 0.0164(6) Uani 0.648(9) 1 d D . P A 1
C25 C 0.5882(4) -0.0496(5) 0.8443(4) 0.0228(7) Uani 0.648(9) 1 d D . P A 1
H25 H 0.538390 -0.049389 0.812694 0.027 Uiso 0.648(9) 1 calc R U P A 1
C26 C 0.6246(4) -0.1690(5) 0.8653(4) 0.0306(14) Uani 0.648(9) 1 d D . P A 1
H26 H 0.600737 -0.250510 0.847287 0.037 Uiso 0.648(9) 1 calc R U P A 1
C27 C 0.6960(5) -0.1702(7) 0.9124(4) 0.0314(18) Uani 0.648(9) 1 d D . P A 1
H27 H 0.720372 -0.253163 0.927237 0.038 Uiso 0.648(9) 1 calc R U P A 1
C28 C 0.7324(4) -0.0538(8) 0.9384(4) 0.0311(16) Uani 0.648(9) 1 d D . P A 1
H28 H 0.781298 -0.056042 0.971176 0.037 Uiso 0.648(9) 1 calc R U P A 1
C29 C 0.6965(3) 0.0688(6) 0.9158(3) 0.0228(7) Uani 0.648(9) 1 d D . P A 1
H29 H 0.721940 0.149981 0.932545 0.027 Uiso 0.648(9) 1 calc R U P A 1
N4A N 0.5804(12) 0.185(2) 0.8521(17) 0.0164(6) Uani 0.352(9) 1 d D . P A 2
C24A C 0.6319(9) 0.0834(11) 0.8797(9) 0.0164(6) Uani 0.352(9) 1 d D . P A 2
C25A C 0.6144(7) -0.0504(9) 0.8620(6) 0.0228(7) Uani 0.352(9) 1 d D . P A 2
H25A H 0.568478 -0.071738 0.827993 0.027 Uiso 0.352(9) 1 calc R U P A 2
C26A C 0.6639(8) -0.1524(13) 0.8939(8) 0.031(2) Uani 0.352(9) 1 d D . P A 2
H26A H 0.649978 -0.243279 0.884432 0.037 Uiso 0.352(9) 1 calc R U P A 2
C27A C 0.7331(9) -0.1190(13) 0.9392(7) 0.030(3) Uani 0.352(9) 1 d D . P A 2
H27A H 0.768677 -0.187596 0.959248 0.036 Uiso 0.352(9) 1 calc R U P A 2
C28A C 0.7520(6) 0.0132(13) 0.9562(6) 0.031(2) Uani 0.352(9) 1 d D . P A 2
H28A H 0.799579 0.033994 0.988390 0.037 Uiso 0.352(9) 1 calc R U P A 2
C29A C 0.7018(6) 0.1145(11) 0.9267(6) 0.0228(7) Uani 0.352(9) 1 d D . P A 2
H29A H 0.714894 0.204867 0.938307 0.027 Uiso 0.352(9) 1 calc R U P A 2
C30 C 0.4151(5) 0.7729(8) 0.4941(4) 0.0485(14) Uani 0.5 1 d . . P B -1
H30A H 0.448152 0.844880 0.478420 0.058 Uiso 0.5 1 calc R U P B -1
H30B H 0.402803 0.792769 0.542294 0.058 Uiso 0.5 1 calc R U P B -1
H30C H 0.364398 0.765458 0.460803 0.058 Uiso 0.5 1 calc R U P B -1
C31 C 0.4605(12) 0.6442(12) 0.4955(10) 0.0485(14) Uani 0.5 1 d D . P B -1
C32 C 0.4449(11) 0.5519(11) 0.5446(10) 0.0485(14) Uani 0.5 1 d D . P B -1
H32 H 0.409656 0.576127 0.577765 0.058 Uiso 0.5 1 calc R U P B -1
C33 C 0.4775(11) 0.4241(13) 0.5488(11) 0.0485(14) Uani 0.5 1 d D . P B -1
H33 H 0.462441 0.360638 0.581921 0.058 Uiso 0.5 1 calc R U P B -1
C34 C 0.5340(11) 0.3913(12) 0.5024(10) 0.0485(14) Uani 0.5 1 d D . P B -1
H34 H 0.558621 0.305625 0.505145 0.058 Uiso 0.5 1 calc R U P B -1
C35 C 0.5536(11) 0.4841(11) 0.4526(10) 0.0485(14) Uani 0.5 1 d D . P B -1
H35 H 0.591686 0.464340 0.421260 0.058 Uiso 0.5 1 calc R U P B -1
C36 C 0.5145(11) 0.6073(13) 0.4510(11) 0.0485(14) Uani 0.5 1 d D . P B -1
H36 H 0.526358 0.670444 0.416442 0.058 Uiso 0.5 1 calc R U P B -1


_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 N4 1.794(7) . ?
Ta1 N4A 1.815(13) . ?
Ta1 N3 2.153(2) . ?
Ta1 N1 2.158(2) . ?
Ta1 N2 2.218(2) . ?
Ta1 Cl2 2.4283(7) . ?
Ta1 Cl1 2.4343(8) . ?
N1 C2 1.346(3) . ?
N1 C18 1.496(4) . ?
N2 C1 1.323(4) . ?
N2 C13 1.338(4) . ?
N3 C12 1.353(3) . ?
N3 C21 1.489(4) . ?
C1 C6 1.427(4) . ?
C1 C2 1.451(4) . ?
C2 C3 1.431(4) . ?
C3 C4 1.369(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.436(4) . ?
C4 C14 1.509(4) . ?
C5 C6 1.360(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.533(4) . ?
C7 C8 1.528(4) . ?
C7 C16 1.532(4) . ?
C7 C15 1.555(4) . ?
C8 C9 1.370(4) . ?
C8 C13 1.420(4) . ?
C9 C10 1.434(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.370(4) . ?
C10 C17 1.508(4) . ?
C11 C12 1.428(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.439(4) . ?
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 1.517(4) . ?
C18 C19 1.527(4) . ?
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 1.509(5) . ?
C21 C22 1.525(5) . ?
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 . ?
N4 C24 1.380(7) . ?
C24 C25 1.398(7) . ?
C24 C29 1.400(7) . ?
C25 C26 1.373(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.378(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.372(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.404(8) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
N4A C24A 1.384(12) . ?
C24A C29A 1.394(11) . ?
C24A C25A 1.401(11) . ?
C25A C26A 1.393(12) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.375(15) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.388(13) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.380(11) . ?
C28A H28A 0.9500 . ?
C29A H29A 0.9500 . ?
C30 C31 1.495(17) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.361(10) . ?
C31 C36 1.368(10) . ?
C32 C33 1.389(10) . ?
C32 H32 0.9500 . ?
C33 C34 1.415(10) . ?
C33 H33 0.9500 . ?
C34 C35 1.394(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.394(10) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?

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
N4 Ta1 N3 107.4(3) . . ?
N4A Ta1 N3 111.5(6) . . ?
N4 Ta1 N1 106.6(4) . . ?
N4A Ta1 N1 102.6(7) . . ?
N3 Ta1 N1 145.74(9) . . ?
N4 Ta1 N2 179.2(6) . . ?
N4A Ta1 N2 175.5(6) . . ?
N3 Ta1 N2 73.09(9) . . ?
N1 Ta1 N2 72.85(9) . . ?
N4 Ta1 Cl2 96.7(6) . . ?
N4A Ta1 Cl2 97.6(11) . . ?
N3 Ta1 Cl2 85.13(7) . . ?
N1 Ta1 Cl2 87.05(7) . . ?
N2 Ta1 Cl2 82.62(6) . . ?
N4 Ta1 Cl1 98.9(6) . . ?
N4A Ta1 Cl1 98.1(11) . . ?
N3 Ta1 Cl1 88.92(7) . . ?
N1 Ta1 Cl1 89.76(7) . . ?
N2 Ta1 Cl1 81.76(6) . . ?
Cl2 Ta1 Cl1 164.30(2) . . ?
C2 N1 C18 118.7(2) . . ?
C2 N1 Ta1 118.00(19) . . ?
C18 N1 Ta1 123.22(18) . . ?
C1 N2 C13 124.2(2) . . ?
C1 N2 Ta1 118.07(18) . . ?
C13 N2 Ta1 117.46(19) . . ?
C12 N3 C21 117.9(2) . . ?
C12 N3 Ta1 117.2(2) . . ?
C21 N3 Ta1 124.11(18) . . ?
N2 C1 C6 121.6(3) . . ?
N2 C1 C2 114.3(2) . . ?
C6 C1 C2 124.0(3) . . ?
N1 C2 C3 128.3(3) . . ?
N1 C2 C1 116.6(3) . . ?
C3 C2 C1 115.1(2) . . ?
C4 C3 C2 121.1(3) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 121.2(3) . . ?
C3 C4 C14 120.5(3) . . ?
C5 C4 C14 118.4(3) . . ?
C6 C5 C4 121.6(3) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C1 116.9(3) . . ?
C5 C6 C7 124.6(3) . . ?
C1 C6 C7 118.2(3) . . ?
C8 C7 C16 112.2(3) . . ?
C8 C7 C6 112.0(2) . . ?
C16 C7 C6 111.5(3) . . ?
C8 C7 C15 106.1(2) . . ?
C16 C7 C15 108.7(2) . . ?
C6 C7 C15 105.9(2) . . ?
C9 C8 C13 116.5(3) . . ?
C9 C8 C7 125.4(3) . . ?
C13 C8 C7 117.9(3) . . ?
C8 C9 C10 121.4(3) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C11 C10 C9 121.3(3) . . ?
C11 C10 C17 120.5(3) . . ?
C9 C10 C17 118.2(3) . . ?
C10 C11 C12 120.6(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
N3 C12 C11 127.5(3) . . ?
N3 C12 C13 116.8(3) . . ?
C11 C12 C13 115.7(3) . . ?
N2 C13 C8 121.5(3) . . ?
N2 C13 C12 114.2(2) . . ?
C8 C13 C12 124.2(3) . . ?
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 110.6(2) . . ?
N1 C18 C19 110.5(2) . . ?
C20 C18 C19 112.1(2) . . ?
N1 C18 H18 107.8 . . ?
C20 C18 H18 107.8 . . ?
C19 C18 H18 107.8 . . ?
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 110.4(3) . . ?
N3 C21 C22 110.2(3) . . ?
C23 C21 C22 112.2(3) . . ?
N3 C21 H21 107.9 . . ?
C23 C21 H21 107.9 . . ?
C22 C21 H21 107.9 . . ?
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 . . ?
C24 N4 Ta1 173.6(10) . . ?
N4 C24 C25 119.9(9) . . ?
N4 C24 C29 121.6(9) . . ?
C25 C24 C29 118.5(5) . . ?
C26 C25 C24 120.9(5) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C25 C26 C27 119.9(6) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C28 C27 C26 121.3(5) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C27 C28 C29 119.2(6) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C24 C29 C28 120.2(5) . . ?
C24 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C24A N4A Ta1 171(3) . . ?
N4A C24A C29A 119.4(17) . . ?
N4A C24A C25A 121.2(17) . . ?
C29A C24A C25A 119.4(9) . . ?
C26A C25A C24A 120.6(10) . . ?
C26A C25A H25A 119.7 . . ?
C24A C25A H25A 119.7 . . ?
C27A C26A C25A 118.7(11) . . ?
C27A C26A H26A 120.6 . . ?
C25A C26A H26A 120.6 . . ?
C26A C27A C28A 121.2(9) . . ?
C26A C27A H27A 119.4 . . ?
C28A C27A H27A 119.4 . . ?
C29A C28A C27A 120.3(10) . . ?
C29A C28A H28A 119.9 . . ?
C27A C28A H28A 119.9 . . ?
C28A C29A C24A 119.6(9) . . ?
C28A C29A H29A 120.2 . . ?
C24A C29A H29A 120.2 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C36 116.2(10) . . ?
C32 C31 C30 116.8(11) . . ?
C36 C31 C30 126.9(10) . . ?
C31 C32 C33 123.6(12) . . ?
C31 C32 H32 118.2 . . ?
C33 C32 H32 118.2 . . ?
C32 C33 C34 118.0(10) . . ?
C32 C33 H33 121.0 . . ?
C34 C33 H33 121.0 . . ?
C35 C34 C33 120.3(10) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34 C35 C36 116.8(11) . . ?
C34 C35 H35 121.6 . . ?
C36 C35 H35 121.6 . . ?
C31 C36 C35 125.0(11) . . ?
C31 C36 H36 117.5 . . ?
C35 C36 H36 117.5 . . ?

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
C13 N2 C1 C6 5.4(4) . . . . ?
Ta1 N2 C1 C6 178.9(2) . . . . ?
C13 N2 C1 C2 -171.7(2) . . . . ?
Ta1 N2 C1 C2 1.7(3) . . . . ?
C18 N1 C2 C3 -5.2(4) . . . . ?
Ta1 N1 C2 C3 177.2(2) . . . . ?
C18 N1 C2 C1 173.3(2) . . . . ?
Ta1 N1 C2 C1 -4.3(3) . . . . ?
N2 C1 C2 N1 1.6(4) . . . . ?
C6 C1 C2 N1 -175.4(3) . . . . ?
N2 C1 C2 C3 -179.7(2) . . . . ?
C6 C1 C2 C3 3.3(4) . . . . ?
N1 C2 C3 C4 176.0(3) . . . . ?
C1 C2 C3 C4 -2.6(4) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C2 C3 C4 C14 179.7(3) . . . . ?
C3 C4 C5 C6 1.9(4) . . . . ?
C14 C4 C5 C6 -177.7(3) . . . . ?
C4 C5 C6 C1 -1.2(4) . . . . ?
C4 C5 C6 C7 172.6(3) . . . . ?
N2 C1 C6 C5 -178.3(3) . . . . ?
C2 C1 C6 C5 -1.4(4) . . . . ?
N2 C1 C6 C7 7.5(4) . . . . ?
C2 C1 C6 C7 -175.6(2) . . . . ?
C5 C6 C7 C8 165.0(3) . . . . ?
C1 C6 C7 C8 -21.3(3) . . . . ?
C5 C6 C7 C16 38.3(4) . . . . ?
C1 C6 C7 C16 -148.0(3) . . . . ?
C5 C6 C7 C15 -79.8(3) . . . . ?
C1 C6 C7 C15 94.0(3) . . . . ?
C16 C7 C8 C9 -34.8(4) . . . . ?
C6 C7 C8 C9 -161.1(3) . . . . ?
C15 C7 C8 C9 83.8(3) . . . . ?
C16 C7 C8 C13 150.7(3) . . . . ?
C6 C7 C8 C13 24.4(4) . . . . ?
C15 C7 C8 C13 -90.7(3) . . . . ?
C13 C8 C9 C10 1.1(4) . . . . ?
C7 C8 C9 C10 -173.5(3) . . . . ?
C8 C9 C10 C11 2.4(5) . . . . ?
C8 C9 C10 C17 -179.3(3) . . . . ?
C9 C10 C11 C12 -2.3(5) . . . . ?
C17 C10 C11 C12 179.4(3) . . . . ?
C21 N3 C12 C11 -4.4(4) . . . . ?
Ta1 N3 C12 C11 165.9(2) . . . . ?
C21 N3 C12 C13 176.8(3) . . . . ?
Ta1 N3 C12 C13 -12.9(3) . . . . ?
C10 C11 C12 N3 -180.0(3) . . . . ?
C10 C11 C12 C13 -1.1(4) . . . . ?
C1 N2 C13 C8 -2.0(4) . . . . ?
Ta1 N2 C13 C8 -175.4(2) . . . . ?
C1 N2 C13 C12 174.1(3) . . . . ?
Ta1 N2 C13 C12 0.7(3) . . . . ?
C9 C8 C13 N2 170.8(3) . . . . ?
C7 C8 C13 N2 -14.2(4) . . . . ?
C9 C8 C13 C12 -4.8(4) . . . . ?
C7 C8 C13 C12 170.2(3) . . . . ?
N3 C12 C13 N2 7.9(4) . . . . ?
C11 C12 C13 N2 -171.1(2) . . . . ?
N3 C12 C13 C8 -176.2(3) . . . . ?
C11 C12 C13 C8 4.8(4) . . . . ?
C2 N1 C18 C20 -119.7(3) . . . . ?
Ta1 N1 C18 C20 57.8(3) . . . . ?
C2 N1 C18 C19 115.6(3) . . . . ?
Ta1 N1 C18 C19 -66.9(3) . . . . ?
C12 N3 C21 C23 93.2(3) . . . . ?
Ta1 N3 C21 C23 -76.4(3) . . . . ?
C12 N3 C21 C22 -142.3(3) . . . . ?
Ta1 N3 C21 C22 48.1(3) . . . . ?
N4 C24 C25 C26 -179.1(7) . . . . ?
C29 C24 C25 C26 -0.5(13) . . . . ?
C24 C25 C26 C27 1.5(10) . . . . ?
C25 C26 C27 C28 -1.0(9) . . . . ?
C26 C27 C28 C29 -0.6(10) . . . . ?
N4 C24 C29 C28 177.5(7) . . . . ?
C25 C24 C29 C28 -1.1(13) . . . . ?
C27 C28 C29 C24 1.6(11) . . . . ?
N4A C24A C25A C26A -175.6(14) . . . . ?
C29A C24A C25A C26A 3(2) . . . . ?
C24A C25A C26A C27A -4(2) . . . . ?
C25A C26A C27A C28A 3(2) . . . . ?
C26A C27A C28A C29A -1.2(19) . . . . ?
C27A C28A C29A C24A 0(2) . . . . ?
N4A C24A C29A C28A 177.8(13) . . . . ?
C25A C24A C29A C28A -1(2) . . . . ?
C36 C31 C32 C33 -3.1(15) . . . . ?
C30 C31 C32 C33 175.0(11) . . . . ?
C31 C32 C33 C34 4.0(16) . . . . ?
C32 C33 C34 C35 -2.0(16) . . . . ?
C33 C34 C35 C36 -0.6(15) . . . . ?
C32 C31 C36 C35 0.1(17) . . . . ?
C30 C31 C36 C35 -177.7(13) . . . . ?
C34 C35 C36 C31 1.6(16) . . . . ?

_refine_diff_density_max         1.413
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.139

####################################################################### 
# 
# 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_mo_ja24_sp_iii_01_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2383360'
loop_
_audit_author_name
_audit_author_address
'Josh Abbenseth'
;Humboldt Universitaet zu Berlin
Germany
;
_audit_update_record             
;
2024-12-13 deposited with the CCDC.	2024-12-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H38 Cl3 N3 Ta'
_chemical_formula_weight         727.93

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   21.2427(5)
_cell_length_b                   17.3990(5)
_cell_length_c                   16.6559(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.4230(10)
_cell_angle_gamma                90
_cell_volume                     6054.5(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    102(2)
_cell_measurement_reflns_used    9967
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.34

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_F_000             2904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    3.919
_shelx_estimated_absorpt_T_min   0.591
_shelx_estimated_absorpt_T_max   0.799
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      102(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            109358
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_av_R_equivalents  0.0900
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.950
_diffrn_reflns_theta_max         28.334
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             15075
_reflns_number_gt                11916
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;


_computing_molecular_graphics    
'Mercury (P. A. Wood, J. Appl. Cryst., 53, 226-235, 2020)'
_computing_data_collection       'Bruker APEX2'
_computing_publication_material  
'FinalCif (Kratzert, https://dkratzert.de/finalcif.html)'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0260P)²+17.3379P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15075
_refine_ls_number_parameters     665
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0372
_refine_ls_wR_factor_ref         0.0842
_refine_ls_wR_factor_gt          0.0756
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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


_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 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_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_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) . . . . ?

_refine_diff_density_max         1.829
_refine_diff_density_min         -1.472
_refine_diff_density_rms         0.158

####################################################################### 
# 
# 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_mo_ja24_sp_ii_93_3_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2402128'
loop_
_audit_author_name
_audit_author_address
'Josh Abbenseth'
;Humboldt Universitaet zu Berlin
Germany
;
_audit_update_record             
;
2024-12-13 deposited with the CCDC.	2024-12-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H71 Cl N3 O Ta'
_chemical_formula_weight         898.45

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   14.7961(3)
_cell_length_b                   17.6077(4)
_cell_length_c                   17.5721(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.6340(10)
_cell_angle_gamma                90
_cell_volume                     4337.99(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9745
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      25.36

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_F_000             1864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    2.632
_shelx_estimated_absorpt_T_min   0.726
_shelx_estimated_absorpt_T_max   0.925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6419
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0961 before and 0.0645 after correction.
The Ratio of minimum to maximum transmission is 0.8614.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            132145
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.313
_diffrn_reflns_theta_max         25.405
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7961
_reflns_number_gt                7306
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_molecular_graphics    
'Mercury (P. A. Wood, J. Appl. Cryst., 53, 226-235, 2020)'
_computing_data_collection       'Bruker APEX2'
_computing_publication_material  
'FinalCif (Kratzert, https://dkratzert.de/finalcif.html)'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0159P)²+7.4487P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7961
_refine_ls_number_parameters     488
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0190
_refine_ls_wR_factor_ref         0.0456
_refine_ls_wR_factor_gt          0.0434
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_restrained_S_all      0.979
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

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 0.89224(2) 0.59135(2) 0.66670(2) 0.01149(4) Uani 1 1 d . . . . .
Cl1 Cl 1.05234(4) 0.62562(3) 0.69717(4) 0.01966(12) Uani 1 1 d . . . . .
O1 O 0.80588(11) 0.67068(9) 0.66805(9) 0.0141(3) Uani 1 1 d . . . . .
N1 N 0.86425(14) 0.57541(11) 0.54824(11) 0.0142(4) Uani 1 1 d . . . . .
N2 N 0.84751(13) 0.48233(11) 0.64202(11) 0.0129(4) Uani 1 1 d . . . . .
N3 N 0.90857(13) 0.53962(11) 0.77247(11) 0.0144(4) Uani 1 1 d . . . . .
C1 C 0.81465(16) 0.45488(13) 0.56353(13) 0.0136(5) Uani 1 1 d . . . . .
C2 C 0.82461(16) 0.50866(13) 0.50803(14) 0.0137(5) Uani 1 1 d . . . . .
C3 C 0.79368(16) 0.49065(14) 0.42672(14) 0.0161(5) Uani 1 1 d . . . . .
H3 H 0.800172 0.526307 0.388225 0.019 Uiso 1 1 calc R U . . .
C4 C 0.75292(16) 0.41948(14) 0.40230(14) 0.0154(5) Uani 1 1 d . . . . .
C5 C 0.74563(16) 0.36681(13) 0.45938(14) 0.0149(5) Uani 1 1 d . . . . .
H5 H 0.718804 0.318338 0.441885 0.018 Uiso 1 1 calc R U . . .
C6 C 0.77658(16) 0.38318(13) 0.54148(14) 0.0134(5) Uani 1 1 d . . . . .
C7 C 0.76742(16) 0.32579(13) 0.60481(14) 0.0151(5) Uani 1 1 d . . . . .
C8 C 0.81296(16) 0.35753(13) 0.68954(14) 0.0143(5) Uani 1 1 d . . . . .
C9 C 0.82135(17) 0.31397(13) 0.75798(14) 0.0164(5) Uani 1 1 d . . . . .
H9 H 0.799206 0.262978 0.751687 0.020 Uiso 1 1 calc R U . . .
C10 C 0.86124(17) 0.34319(14) 0.83510(14) 0.0171(5) Uani 1 1 d . . . . .
C11 C 0.89189(17) 0.41893(14) 0.84607(14) 0.0163(5) Uani 1 1 d . . . . .
H11 H 0.917308 0.439496 0.898591 0.020 Uiso 1 1 calc R U . . .
C12 C 0.88459(16) 0.46354(13) 0.77908(14) 0.0141(5) Uani 1 1 d . . . . .
C13 C 0.84657(16) 0.43137(13) 0.70218(13) 0.0129(5) Uani 1 1 d . . . . .
C14 C 0.71482(17) 0.40054(14) 0.31373(14) 0.0194(5) Uani 1 1 d . . . . .
H14A H 0.716687 0.345426 0.306595 0.029 Uiso 1 1 calc R U . . .
H14B H 0.754224 0.425467 0.285635 0.029 Uiso 1 1 calc R U . . .
H14C H 0.648869 0.418459 0.291620 0.029 Uiso 1 1 calc R U . . .
C15 C 0.66082(17) 0.31127(15) 0.59150(15) 0.0220(5) Uani 1 1 d . . . . .
H15A H 0.629332 0.359355 0.595584 0.033 Uiso 1 1 calc R U . . .
H15B H 0.654079 0.275885 0.632390 0.033 Uiso 1 1 calc R U . . .
H15C H 0.631223 0.289343 0.538037 0.033 Uiso 1 1 calc R U . . .
C16 C 0.81597(19) 0.25081(14) 0.59571(15) 0.0213(5) Uani 1 1 d . . . . .
H16A H 0.882643 0.260599 0.600079 0.032 Uiso 1 1 calc R U . . .
H16B H 0.782762 0.228451 0.543115 0.032 Uiso 1 1 calc R U . . .
H16C H 0.813490 0.215527 0.638131 0.032 Uiso 1 1 calc R U . . .
C17 C 0.8712(2) 0.29427(15) 0.90787(15) 0.0254(6) Uani 1 1 d . . . . .
H17A H 0.858029 0.241228 0.891116 0.038 Uiso 1 1 calc R U . . .
H17B H 0.825863 0.311289 0.934492 0.038 Uiso 1 1 calc R U . . .
H17C H 0.936344 0.298534 0.945237 0.038 Uiso 1 1 calc R U . . .
C18 C 0.89085(17) 0.64139(13) 0.50789(14) 0.0170(5) Uani 1 1 d . . . . .
H18 H 0.917788 0.679874 0.551052 0.020 Uiso 1 1 calc R U . . .
C19 C 0.80564(18) 0.67997(14) 0.44673(15) 0.0209(5) Uani 1 1 d . . . . .
H19A H 0.825755 0.728820 0.430760 0.031 Uiso 1 1 calc R U . . .
H19B H 0.755260 0.688428 0.470890 0.031 Uiso 1 1 calc R U . . .
H19C H 0.781319 0.647384 0.399350 0.031 Uiso 1 1 calc R U . . .
C20 C 0.97210(17) 0.62128(15) 0.47515(15) 0.0209(5) Uani 1 1 d . . . . .
H20A H 0.993525 0.667260 0.454543 0.031 Uiso 1 1 calc R U . . .
H20B H 0.949424 0.584156 0.431640 0.031 Uiso 1 1 calc R U . . .
H20C H 1.025350 0.599550 0.518297 0.031 Uiso 1 1 calc R U . . .
C21 C 0.94485(17) 0.58999(14) 0.84333(14) 0.0178(5) Uani 1 1 d . . . . .
H21 H 0.954008 0.640811 0.821460 0.021 Uiso 1 1 calc R U . . .
C22 C 0.8729(2) 0.60256(15) 0.88782(16) 0.0256(6) Uani 1 1 d . . . . .
H22A H 0.900059 0.637116 0.933088 0.038 Uiso 1 1 calc R U . . .
H22B H 0.857829 0.553816 0.907876 0.038 Uiso 1 1 calc R U . . .
H22C H 0.814477 0.624809 0.851076 0.038 Uiso 1 1 calc R U . . .
C23 C 1.04368(18) 0.56562(15) 0.89735(15) 0.0227(5) Uani 1 1 d . . . . .
H23A H 1.069413 0.604291 0.938720 0.034 Uiso 1 1 calc R U . . .
H23B H 1.086261 0.559862 0.864949 0.034 Uiso 1 1 calc R U . . .
H23C H 1.038737 0.517064 0.922996 0.034 Uiso 1 1 calc R U . . .
C24 C 0.73246(16) 0.71544(13) 0.67647(13) 0.0145(5) Uani 1 1 d . . . . .
C25 C 0.64067(16) 0.68465(13) 0.66465(14) 0.0157(5) Uani 1 1 d . . . . .
C26 C 0.57343(17) 0.73212(14) 0.68125(14) 0.0177(5) Uani 1 1 d . . . . .
H26 H 0.511764 0.712110 0.674638 0.021 Uiso 1 1 calc R U . . .
C27 C 0.59179(17) 0.80675(14) 0.70681(14) 0.0182(5) Uani 1 1 d . . . . .
C28 C 0.68112(17) 0.83587(14) 0.71279(14) 0.0173(5) Uani 1 1 d . . . . .
H28 H 0.694266 0.887379 0.728515 0.021 Uiso 1 1 calc R U . . .
C29 C 0.75253(16) 0.79308(13) 0.69683(13) 0.0142(5) Uani 1 1 d . . . . .
C30 C 0.61039(16) 0.60313(13) 0.63539(15) 0.0171(5) Uani 1 1 d . . . . .
C31 C 0.50328(17) 0.58913(15) 0.61889(17) 0.0237(6) Uani 1 1 d . . . . .
H31A H 0.486903 0.537826 0.597245 0.036 Uiso 1 1 calc R U . . .
H31B H 0.466477 0.626455 0.579848 0.036 Uiso 1 1 calc R U . . .
H31C H 0.488181 0.594172 0.669042 0.036 Uiso 1 1 calc R U . . .
C32 C 0.66238(17) 0.54598(14) 0.70090(16) 0.0210(5) Uani 1 1 d . . . . .
H32A H 0.646169 0.494165 0.680815 0.031 Uiso 1 1 calc R U . . .
H32B H 0.642689 0.553808 0.748542 0.031 Uiso 1 1 calc R U . . .
H32C H 0.731411 0.553536 0.715115 0.031 Uiso 1 1 calc R U . . .
C33 C 0.62874(18) 0.58780(15) 0.55543(15) 0.0218(5) Uani 1 1 d . . . . .
H33A H 0.612431 0.534979 0.539214 0.033 Uiso 1 1 calc R U . . .
H33B H 0.696222 0.596696 0.562098 0.033 Uiso 1 1 calc R U . . .
H33C H 0.589272 0.621942 0.514024 0.033 Uiso 1 1 calc R U . . .
C34 C 0.51764(18) 0.85630(14) 0.72840(16) 0.0214(5) Uani 1 1 d . . . . .
C35 C 0.41830(19) 0.82041(17) 0.7018(2) 0.0345(7) Uani 1 1 d . . . . .
H35A H 0.373229 0.854662 0.714927 0.052 Uiso 1 1 calc R U . . .
H35B H 0.420388 0.771919 0.729669 0.052 Uiso 1 1 calc R U . . .
H35C H 0.397621 0.811635 0.643666 0.052 Uiso 1 1 calc R U . . .
C36 C 0.5101(2) 0.93416(16) 0.6885(2) 0.0324(7) Uani 1 1 d . . . . .
H36A H 0.460413 0.964051 0.700403 0.049 Uiso 1 1 calc R U . . .
H36B H 0.493791 0.927745 0.630254 0.049 Uiso 1 1 calc R U . . .
H36C H 0.571386 0.960640 0.709222 0.049 Uiso 1 1 calc R U . . .
C37 C 0.5491(2) 0.86766(19) 0.81984(18) 0.0365(7) Uani 1 1 d . . . . .
H37A H 0.501250 0.898004 0.833936 0.055 Uiso 1 1 calc R U . . .
H37B H 0.610586 0.894114 0.837493 0.055 Uiso 1 1 calc R U . . .
H37C H 0.555554 0.818089 0.846415 0.055 Uiso 1 1 calc R U . . .
C38 C 0.84681(16) 0.83216(13) 0.69926(14) 0.0157(5) Uani 1 1 d . . . . .
C39 C 0.85814(18) 0.82864(14) 0.61534(15) 0.0209(5) Uani 1 1 d . . . . .
H39A H 0.920198 0.849828 0.617616 0.031 Uiso 1 1 calc R U . . .
H39B H 0.807190 0.858163 0.577502 0.031 Uiso 1 1 calc R U . . .
H39C H 0.854259 0.775680 0.597422 0.031 Uiso 1 1 calc R U . . .
C40 C 0.84861(18) 0.91679(14) 0.72168(16) 0.0215(5) Uani 1 1 d . . . . .
H40A H 0.909614 0.939129 0.722589 0.032 Uiso 1 1 calc R U . . .
H40B H 0.841052 0.921806 0.774856 0.032 Uiso 1 1 calc R U . . .
H40C H 0.796319 0.943303 0.681850 0.032 Uiso 1 1 calc R U . . .
C41 C 0.93326(17) 0.79562(14) 0.76235(15) 0.0201(5) Uani 1 1 d . . . . .
H41A H 0.988327 0.829685 0.773374 0.030 Uiso 1 1 calc R U . . .
H41B H 0.948335 0.747127 0.741819 0.030 Uiso 1 1 calc R U . . .
H41C H 0.918105 0.786795 0.811996 0.030 Uiso 1 1 calc R U . . .
C43 C 0.3153(5) 0.9460(4) 0.4795(4) 0.0575(12) Uani 0.716(8) 1 d D . P A 1
H43A H 0.249977 0.963347 0.452477 0.086 Uiso 0.716(8) 1 calc R U P A 1
H43B H 0.352458 0.987463 0.512053 0.086 Uiso 0.716(8) 1 calc R U P A 1
H43C H 0.314206 0.902744 0.514258 0.086 Uiso 0.716(8) 1 calc R U P A 1
C44 C 0.3607(4) 0.9221(3) 0.4173(4) 0.0470(11) Uani 0.716(8) 1 d D . P A 1
H44A H 0.362958 0.966538 0.383454 0.056 Uiso 0.716(8) 1 calc R U P A 1
H44B H 0.319936 0.883091 0.382114 0.056 Uiso 0.716(8) 1 calc R U P A 1
C45 C 0.4606(4) 0.8905(3) 0.4528(4) 0.0470(11) Uani 0.716(8) 1 d D . P A 1
H45A H 0.458575 0.847387 0.488409 0.056 Uiso 0.716(8) 1 calc R U P A 1
H45B H 0.501753 0.930250 0.486491 0.056 Uiso 0.716(8) 1 calc R U P A 1
C46 C 0.5072(4) 0.8628(3) 0.3898(4) 0.0470(11) Uani 0.716(8) 1 d D . P A 1
H46A H 0.467040 0.822305 0.356654 0.056 Uiso 0.716(8) 1 calc R U P A 1
H46B H 0.508987 0.905605 0.353762 0.056 Uiso 0.716(8) 1 calc R U P A 1
C47 C 0.6068(4) 0.8329(3) 0.4277(4) 0.0575(12) Uani 0.716(8) 1 d D . P A 1
H47A H 0.629084 0.809500 0.386251 0.086 Uiso 0.716(8) 1 calc R U P A 1
H47B H 0.606830 0.794855 0.468375 0.086 Uiso 0.716(8) 1 calc R U P A 1
H47C H 0.649397 0.874806 0.452948 0.086 Uiso 0.716(8) 1 calc R U P A 1
C43A C 0.3014(13) 0.9689(10) 0.4914(11) 0.0575(12) Uani 0.284(8) 1 d D . P A 2
H43D H 0.241718 0.995237 0.463187 0.086 Uiso 0.284(8) 1 calc R U P A 2
H43E H 0.344846 1.004082 0.528945 0.086 Uiso 0.284(8) 1 calc R U P A 2
H43F H 0.287876 0.925691 0.521229 0.086 Uiso 0.284(8) 1 calc R U P A 2
C44A C 0.3465(11) 0.9412(9) 0.4321(10) 0.0470(11) Uani 0.284(8) 1 d D . P A 2
H44C H 0.367417 0.985193 0.406872 0.056 Uiso 0.284(8) 1 calc R U P A 2
H44D H 0.299052 0.912286 0.389374 0.056 Uiso 0.284(8) 1 calc R U P A 2
C45A C 0.4316(11) 0.8908(8) 0.4721(9) 0.0470(11) Uani 0.284(8) 1 d D . P A 2
H45C H 0.408868 0.843783 0.490949 0.056 Uiso 0.284(8) 1 calc R U P A 2
H45D H 0.474074 0.917438 0.519824 0.056 Uiso 0.284(8) 1 calc R U P A 2
C46A C 0.4899(10) 0.8692(8) 0.4157(9) 0.0470(11) Uani 0.284(8) 1 d D . P A 2
H46C H 0.448091 0.841898 0.368157 0.056 Uiso 0.284(8) 1 calc R U P A 2
H46D H 0.512947 0.915974 0.396631 0.056 Uiso 0.284(8) 1 calc R U P A 2
C47A C 0.5740(10) 0.8195(8) 0.4582(10) 0.0575(12) Uani 0.284(8) 1 d D . P A 2
H47D H 0.585311 0.783171 0.419950 0.086 Uiso 0.284(8) 1 calc R U P A 2
H47E H 0.560584 0.791923 0.501774 0.086 Uiso 0.284(8) 1 calc R U P A 2
H47F H 0.630781 0.851259 0.480384 0.086 Uiso 0.284(8) 1 calc R U P A 2


_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 O1 1.8984(15) . ?
Ta1 N1 2.0080(19) . ?
Ta1 N3 2.0138(19) . ?
Ta1 N2 2.0316(19) . ?
Ta1 Cl1 2.3349(6) . ?
O1 C24 1.388(3) . ?
N1 C2 1.400(3) . ?
N1 C18 1.478(3) . ?
N2 C13 1.390(3) . ?
N2 C1 1.394(3) . ?
N3 C12 1.400(3) . ?
N3 C21 1.483(3) . ?
C1 C6 1.386(3) . ?
C1 C2 1.400(3) . ?
C2 C3 1.391(3) . ?
C3 C4 1.397(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(3) . ?
C4 C14 1.513(3) . ?
C5 C6 1.397(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.541(3) . ?
C7 C8 1.530(3) . ?
C7 C16 1.536(3) . ?
C7 C15 1.540(3) . ?
C8 C13 1.384(3) . ?
C8 C9 1.398(3) . ?
C9 C10 1.392(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.402(3) . ?
C10 C17 1.509(3) . ?
C11 C12 1.391(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.406(3) . ?
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 C19 1.530(3) . ?
C18 C20 1.531(3) . ?
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 C22 1.525(3) . ?
C21 C23 1.529(3) . ?
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 C25 1.415(3) . ?
C24 C29 1.420(3) . ?
C25 C26 1.400(3) . ?
C25 C30 1.542(3) . ?
C26 C27 1.387(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.390(3) . ?
C27 C34 1.541(3) . ?
C28 C29 1.397(3) . ?
C28 H28 0.9500 . ?
C29 C38 1.544(3) . ?
C30 C31 1.537(3) . ?
C30 C32 1.537(3) . ?
C30 C33 1.538(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.528(4) . ?
C34 C35 1.530(4) . ?
C34 C37 1.536(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.538(3) . ?
C38 C40 1.539(3) . ?
C38 C41 1.540(3) . ?
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 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C43 C44 1.513(8) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.515(7) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.557(7) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.506(7) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C43A C44A 1.487(15) . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
C44A C45A 1.517(14) . ?
C44A H44C 0.9900 . ?
C44A H44D 0.9900 . ?
C45A C46A 1.557(14) . ?
C45A H45C 0.9900 . ?
C45A H45D 0.9900 . ?
C46A C47A 1.508(14) . ?
C46A H46C 0.9900 . ?
C46A H46D 0.9900 . ?
C47A H47D 0.9800 . ?
C47A H47E 0.9800 . ?
C47A H47F 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
O1 Ta1 N1 101.48(7) . . ?
O1 Ta1 N3 101.77(7) . . ?
N1 Ta1 N3 144.86(8) . . ?
O1 Ta1 N2 121.55(7) . . ?
N1 Ta1 N2 72.63(7) . . ?
N3 Ta1 N2 72.81(7) . . ?
O1 Ta1 Cl1 116.40(5) . . ?
N1 Ta1 Cl1 97.58(6) . . ?
N3 Ta1 Cl1 95.25(6) . . ?
N2 Ta1 Cl1 122.04(6) . . ?
C24 O1 Ta1 166.46(15) . . ?
C2 N1 C18 123.40(19) . . ?
C2 N1 Ta1 123.70(15) . . ?
C18 N1 Ta1 112.90(14) . . ?
C13 N2 C1 116.33(19) . . ?
C13 N2 Ta1 121.96(15) . . ?
C1 N2 Ta1 121.71(15) . . ?
C12 N3 C21 122.42(19) . . ?
C12 N3 Ta1 123.40(15) . . ?
C21 N3 Ta1 114.14(15) . . ?
C6 C1 N2 125.1(2) . . ?
C6 C1 C2 123.0(2) . . ?
N2 C1 C2 111.9(2) . . ?
C3 C2 N1 131.1(2) . . ?
C3 C2 C1 119.2(2) . . ?
N1 C2 C1 109.66(19) . . ?
C2 C3 C4 119.2(2) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 120.0(2) . . ?
C5 C4 C14 120.3(2) . . ?
C3 C4 C14 119.7(2) . . ?
C4 C5 C6 122.0(2) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C5 116.5(2) . . ?
C1 C6 C7 121.1(2) . . ?
C5 C6 C7 122.3(2) . . ?
C8 C7 C16 109.89(19) . . ?
C8 C7 C15 108.64(19) . . ?
C16 C7 C15 109.4(2) . . ?
C8 C7 C6 110.49(19) . . ?
C16 C7 C6 109.67(18) . . ?
C15 C7 C6 108.73(19) . . ?
C13 C8 C9 116.7(2) . . ?
C13 C8 C7 121.5(2) . . ?
C9 C8 C7 121.8(2) . . ?
C10 C9 C8 121.9(2) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C9 C10 C11 120.2(2) . . ?
C9 C10 C17 120.7(2) . . ?
C11 C10 C17 119.1(2) . . ?
C12 C11 C10 119.1(2) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C11 C12 N3 131.1(2) . . ?
C11 C12 C13 119.0(2) . . ?
N3 C12 C13 109.9(2) . . ?
C8 C13 N2 125.1(2) . . ?
C8 C13 C12 123.0(2) . . ?
N2 C13 C12 111.9(2) . . ?
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 C19 113.57(19) . . ?
N1 C18 C20 111.09(19) . . ?
C19 C18 C20 114.1(2) . . ?
N1 C18 H18 105.7 . . ?
C19 C18 H18 105.7 . . ?
C20 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 C22 113.1(2) . . ?
N3 C21 C23 111.80(19) . . ?
C22 C21 C23 114.1(2) . . ?
N3 C21 H21 105.6 . . ?
C22 C21 H21 105.6 . . ?
C23 C21 H21 105.6 . . ?
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 . . ?
O1 C24 C25 120.9(2) . . ?
O1 C24 C29 117.8(2) . . ?
C25 C24 C29 121.3(2) . . ?
C26 C25 C24 117.0(2) . . ?
C26 C25 C30 118.4(2) . . ?
C24 C25 C30 124.7(2) . . ?
C27 C26 C25 123.7(2) . . ?
C27 C26 H26 118.2 . . ?
C25 C26 H26 118.2 . . ?
C26 C27 C28 117.2(2) . . ?
C26 C27 C34 122.3(2) . . ?
C28 C27 C34 120.5(2) . . ?
C27 C28 C29 123.2(2) . . ?
C27 C28 H28 118.4 . . ?
C29 C28 H28 118.4 . . ?
C28 C29 C24 117.3(2) . . ?
C28 C29 C38 119.3(2) . . ?
C24 C29 C38 123.4(2) . . ?
C31 C30 C32 106.0(2) . . ?
C31 C30 C33 105.8(2) . . ?
C32 C30 C33 112.1(2) . . ?
C31 C30 C25 112.61(19) . . ?
C32 C30 C25 109.70(19) . . ?
C33 C30 C25 110.5(2) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C34 C35 108.0(2) . . ?
C36 C34 C37 108.5(2) . . ?
C35 C34 C37 108.3(2) . . ?
C36 C34 C27 110.4(2) . . ?
C35 C34 C27 112.4(2) . . ?
C37 C34 C27 109.2(2) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C40 106.62(19) . . ?
C39 C38 C41 110.7(2) . . ?
C40 C38 C41 106.1(2) . . ?
C39 C38 C29 109.26(19) . . ?
C40 C38 C29 112.35(19) . . ?
C41 C38 C29 111.65(19) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C43 C44 C45 113.9(5) . . ?
C43 C44 H44A 108.8 . . ?
C45 C44 H44A 108.8 . . ?
C43 C44 H44B 108.8 . . ?
C45 C44 H44B 108.8 . . ?
H44A C44 H44B 107.7 . . ?
C44 C45 C46 114.6(4) . . ?
C44 C45 H45A 108.6 . . ?
C46 C45 H45A 108.6 . . ?
C44 C45 H45B 108.6 . . ?
C46 C45 H45B 108.6 . . ?
H45A C45 H45B 107.6 . . ?
C47 C46 C45 112.9(4) . . ?
C47 C46 H46A 109.0 . . ?
C45 C46 H46A 109.0 . . ?
C47 C46 H46B 109.0 . . ?
C45 C46 H46B 109.0 . . ?
H46A C46 H46B 107.8 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44A C43A H43D 109.5 . . ?
C44A C43A H43E 109.5 . . ?
H43D C43A H43E 109.5 . . ?
C44A C43A H43F 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C43A C44A C45A 111.0(12) . . ?
C43A C44A H44C 109.4 . . ?
C45A C44A H44C 109.4 . . ?
C43A C44A H44D 109.4 . . ?
C45A C44A H44D 109.4 . . ?
H44C C44A H44D 108.0 . . ?
C44A C45A C46A 113.3(10) . . ?
C44A C45A H45C 108.9 . . ?
C46A C45A H45C 108.9 . . ?
C44A C45A H45D 108.9 . . ?
C46A C45A H45D 108.9 . . ?
H45C C45A H45D 107.7 . . ?
C47A C46A C45A 111.4(11) . . ?
C47A C46A H46C 109.4 . . ?
C45A C46A H46C 109.4 . . ?
C47A C46A H46D 109.4 . . ?
C45A C46A H46D 109.4 . . ?
H46C C46A H46D 108.0 . . ?
C46A C47A H47D 109.5 . . ?
C46A C47A H47E 109.5 . . ?
H47D C47A H47E 109.5 . . ?
C46A C47A H47F 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 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 Ta1 O1 C24 112.3(6) . . . . ?
N3 Ta1 O1 C24 -41.2(6) . . . . ?
N2 Ta1 O1 C24 35.8(6) . . . . ?
Cl1 Ta1 O1 C24 -143.1(6) . . . . ?
C13 N2 C1 C6 4.0(3) . . . . ?
Ta1 N2 C1 C6 -175.04(17) . . . . ?
C13 N2 C1 C2 -175.86(19) . . . . ?
Ta1 N2 C1 C2 5.1(3) . . . . ?
C18 N1 C2 C3 -6.8(4) . . . . ?
Ta1 N1 C2 C3 173.91(19) . . . . ?
C18 N1 C2 C1 175.2(2) . . . . ?
Ta1 N1 C2 C1 -4.1(3) . . . . ?
C6 C1 C2 C3 1.2(3) . . . . ?
N2 C1 C2 C3 -178.9(2) . . . . ?
C6 C1 C2 N1 179.5(2) . . . . ?
N2 C1 C2 N1 -0.7(3) . . . . ?
N1 C2 C3 C4 -177.5(2) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
C2 C3 C4 C5 -1.5(3) . . . . ?
C2 C3 C4 C14 177.2(2) . . . . ?
C3 C4 C5 C6 1.1(3) . . . . ?
C14 C4 C5 C6 -177.5(2) . . . . ?
N2 C1 C6 C5 178.7(2) . . . . ?
C2 C1 C6 C5 -1.5(3) . . . . ?
N2 C1 C6 C7 -0.1(3) . . . . ?
C2 C1 C6 C7 179.7(2) . . . . ?
C4 C5 C6 C1 0.3(3) . . . . ?
C4 C5 C6 C7 179.1(2) . . . . ?
C1 C6 C7 C8 -4.9(3) . . . . ?
C5 C6 C7 C8 176.4(2) . . . . ?
C1 C6 C7 C16 -126.2(2) . . . . ?
C5 C6 C7 C16 55.1(3) . . . . ?
C1 C6 C7 C15 114.2(2) . . . . ?
C5 C6 C7 C15 -64.5(3) . . . . ?
C16 C7 C8 C13 127.7(2) . . . . ?
C15 C7 C8 C13 -112.7(2) . . . . ?
C6 C7 C8 C13 6.6(3) . . . . ?
C16 C7 C8 C9 -53.3(3) . . . . ?
C15 C7 C8 C9 66.3(3) . . . . ?
C6 C7 C8 C9 -174.5(2) . . . . ?
C13 C8 C9 C10 0.2(3) . . . . ?
C7 C8 C9 C10 -178.9(2) . . . . ?
C8 C9 C10 C11 1.9(4) . . . . ?
C8 C9 C10 C17 -178.7(2) . . . . ?
C9 C10 C11 C12 -2.0(3) . . . . ?
C17 C10 C11 C12 178.6(2) . . . . ?
C10 C11 C12 N3 179.4(2) . . . . ?
C10 C11 C12 C13 0.0(3) . . . . ?
C21 N3 C12 C11 -3.3(4) . . . . ?
Ta1 N3 C12 C11 179.21(19) . . . . ?
C21 N3 C12 C13 176.2(2) . . . . ?
Ta1 N3 C12 C13 -1.4(3) . . . . ?
C9 C8 C13 N2 177.6(2) . . . . ?
C7 C8 C13 N2 -3.4(3) . . . . ?
C9 C8 C13 C12 -2.2(3) . . . . ?
C7 C8 C13 C12 176.8(2) . . . . ?
C1 N2 C13 C8 -2.2(3) . . . . ?
Ta1 N2 C13 C8 176.81(17) . . . . ?
C1 N2 C13 C12 177.57(19) . . . . ?
Ta1 N2 C13 C12 -3.4(3) . . . . ?
C11 C12 C13 C8 2.1(3) . . . . ?
N3 C12 C13 C8 -177.4(2) . . . . ?
C11 C12 C13 N2 -177.7(2) . . . . ?
N3 C12 C13 N2 2.8(3) . . . . ?
C2 N1 C18 C19 65.3(3) . . . . ?
Ta1 N1 C18 C19 -115.34(19) . . . . ?
C2 N1 C18 C20 -65.0(3) . . . . ?
Ta1 N1 C18 C20 114.42(18) . . . . ?
C12 N3 C21 C22 -63.1(3) . . . . ?
Ta1 N3 C21 C22 114.60(19) . . . . ?
C12 N3 C21 C23 67.4(3) . . . . ?
Ta1 N3 C21 C23 -114.92(19) . . . . ?
Ta1 O1 C24 C25 -34.7(7) . . . . ?
Ta1 O1 C24 C29 145.7(5) . . . . ?
O1 C24 C25 C26 174.6(2) . . . . ?
C29 C24 C25 C26 -5.8(3) . . . . ?
O1 C24 C25 C30 -5.2(3) . . . . ?
C29 C24 C25 C30 174.4(2) . . . . ?
C24 C25 C26 C27 1.2(4) . . . . ?
C30 C25 C26 C27 -179.1(2) . . . . ?
C25 C26 C27 C28 2.7(4) . . . . ?
C25 C26 C27 C34 -177.0(2) . . . . ?
C26 C27 C28 C29 -2.0(4) . . . . ?
C34 C27 C28 C29 177.7(2) . . . . ?
C27 C28 C29 C24 -2.4(4) . . . . ?
C27 C28 C29 C38 175.6(2) . . . . ?
O1 C24 C29 C28 -173.9(2) . . . . ?
C25 C24 C29 C28 6.4(3) . . . . ?
O1 C24 C29 C38 8.1(3) . . . . ?
C25 C24 C29 C38 -171.5(2) . . . . ?
C26 C25 C30 C31 7.0(3) . . . . ?
C24 C25 C30 C31 -173.3(2) . . . . ?
C26 C25 C30 C32 -110.8(2) . . . . ?
C24 C25 C30 C32 69.0(3) . . . . ?
C26 C25 C30 C33 125.1(2) . . . . ?
C24 C25 C30 C33 -55.2(3) . . . . ?
C26 C27 C34 C36 -132.7(3) . . . . ?
C28 C27 C34 C36 47.6(3) . . . . ?
C26 C27 C34 C35 -12.1(3) . . . . ?
C28 C27 C34 C35 168.2(2) . . . . ?
C26 C27 C34 C37 108.1(3) . . . . ?
C28 C27 C34 C37 -71.6(3) . . . . ?
C28 C29 C38 C39 -117.0(2) . . . . ?
C24 C29 C38 C39 60.9(3) . . . . ?
C28 C29 C38 C40 1.1(3) . . . . ?
C24 C29 C38 C40 179.0(2) . . . . ?
C28 C29 C38 C41 120.2(2) . . . . ?
C24 C29 C38 C41 -61.9(3) . . . . ?
C43 C44 C45 C46 177.9(5) . . . . ?
C44 C45 C46 C47 179.2(5) . . . . ?
C43A C44A C45A C46A -172.1(13) . . . . ?
C44A C45A C46A C47A 179.6(13) . . . . ?

_refine_diff_density_max         0.752
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.067

