# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_Compound_4
_database_code_depnum_ccdc_archive 'CCDC 1515749'
_audit_update_record             
;
2016-11-08 deposited with the CCDC.
2016-12-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            (Mes2(p-OMePh)Corrole)Ta(NtBu)
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H46 N5 O Ta, C7 H8'
_chemical_formula_sum            'C55 H54 N5 O Ta'
_chemical_formula_weight         981.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ta Ta -0.7052 6.5227 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   12.555(5)
_cell_length_b                   14.050(5)
_cell_length_c                   14.078(5)
_cell_angle_alpha                97.483(5)
_cell_angle_beta                 91.176(5)
_cell_angle_gamma                113.701(5)
_cell_volume                     2247.2(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9940
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      25.38

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_F_000             1000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    2.492
_shelx_estimated_absorpt_T_min   0.826
_shelx_estimated_absorpt_T_max   0.929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6513
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            26343
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.464
_diffrn_reflns_theta_max         25.379
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             8182
_reflns_number_gt                7553
_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_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SIR-2011
_computing_structure_refinement  SHELXL-2014
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_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)+(0.0177P)²+4.5227P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8182
_refine_ls_number_parameters     623
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0261
_refine_ls_wR_factor_ref         0.0600
_refine_ls_wR_factor_gt          0.0577
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.001
_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
C35 C -0.1062(3) -0.5134(3) 0.0945(3) 0.0304(8) Uani 1 1 d . . . . .
H00A H -0.1151 -0.5800 0.1152 0.046 Uiso 1 1 calc R U . . .
H00B H -0.1145 -0.5226 0.0241 0.046 Uiso 1 1 calc R U . . .
H00C H -0.1663 -0.4921 0.1206 0.046 Uiso 1 1 calc R U . . .
C10 C 0.1493(3) -0.0172(2) 0.0515(2) 0.0182(7) Uani 1 1 d . . . . .
C34 C 0.1752(3) -0.1582(3) 0.1262(3) 0.0298(8) Uani 1 1 d . . . . .
H010 H 0.2485 -0.1066 0.1543 0.036 Uiso 1 1 calc R U . . .
C16 C 0.2762(3) 0.3969(3) 0.1843(3) 0.0242(7) Uani 1 1 d . . . . .
C24 C 0.4530(4) 0.1214(3) -0.4351(3) 0.0358(9) Uani 1 1 d . . . . .
H013 H 0.5211 0.1109 -0.4510 0.043 Uiso 1 1 calc R U . . .
C1 C 0.3626(3) 0.4194(3) -0.0521(3) 0.0254(8) Uani 1 1 d . . . . .
C15 C 0.2213(3) 0.3233(3) 0.2458(2) 0.0223(7) Uani 1 1 d . . . . .
C36 C 0.2006(3) 0.3608(2) 0.3459(2) 0.0235(7) Uani 1 1 d . . . . .
C23 C 0.3724(4) 0.1122(3) -0.5085(3) 0.0426(11) Uani 1 1 d . . . . .
C6 C 0.2641(3) 0.0968(3) -0.1620(2) 0.0216(7) Uani 1 1 d . . . . .
C47 C 0.5077(3) 0.0892(3) 0.1291(3) 0.0270(8) Uani 1 1 d . . . . .
H47A H 0.4549 0.0825 0.1806 0.041 Uiso 1 1 calc R U . . .
H47B H 0.5709 0.0702 0.1487 0.041 Uiso 1 1 calc R U . . .
H47C H 0.4642 0.0423 0.0707 0.041 Uiso 1 1 calc R U . . .
C31 C -0.0362(3) -0.3101(3) 0.0457(3) 0.0285(8) Uani 1 1 d . . . . .
H022 H -0.1093 -0.3620 0.0176 0.034 Uiso 1 1 calc R U . . .
C37 C 0.2871(3) 0.3830(3) 0.4204(3) 0.0259(8) Uani 1 1 d . . . . .
C5 C 0.3174(3) 0.1833(3) -0.2113(2) 0.0236(7) Uani 1 1 d . . . . .
C40 C 0.0773(3) 0.3977(3) 0.4606(3) 0.0311(8) Uani 1 1 d . . . . .
H026 H 0.0060 0.4030 0.4743 0.037 Uiso 1 1 calc R U . . .
C27 C 0.3900(5) 0.0829(4) -0.6122(3) 0.0610(15) Uani 1 1 d . . . . .
H02A H 0.4696 0.1272 -0.6258 0.092 Uiso 1 1 calc R U . . .
H02B H 0.3339 0.0936 -0.6542 0.092 Uiso 1 1 calc R U . . .
H02C H 0.3782 0.0089 -0.6239 0.092 Uiso 1 1 calc R U . . .
C45 C 0.5589(3) 0.2027(3) 0.1092(2) 0.0229(7) Uani 1 1 d . . . . .
C4 C 0.3499(3) 0.2881(3) -0.1697(2) 0.0233(7) Uani 1 1 d . . . . .
C17 C 0.2971(3) 0.5050(3) 0.1883(3) 0.0300(8) Uani 1 1 d . . . . .
H030 H 0.2857 0.5483 0.2413 0.036 Uiso 1 1 calc R U . . .
C2 C 0.3896(3) 0.4622(3) -0.1389(3) 0.0301(8) Uani 1 1 d . . . . .
H032 H 0.4092 0.5333 -0.1464 0.036 Uiso 1 1 calc R U . . .
C42 C 0.4015(3) 0.3752(3) 0.4002(3) 0.0346(9) Uani 1 1 d . . . . .
H03A H 0.4422 0.4244 0.3563 0.052 Uiso 1 1 calc R U . . .
H03B H 0.3862 0.3034 0.3707 0.052 Uiso 1 1 calc R U . . .
H03C H 0.4503 0.3929 0.4606 0.052 Uiso 1 1 calc R U . . .
C22 C 0.2751(4) 0.1289(3) -0.4835(3) 0.0463(12) Uani 1 1 d . . . . .
H034 H 0.2204 0.1250 -0.5332 0.056 Uiso 1 1 calc R U . . .
C48 C 0.6251(3) 0.2758(3) 0.2003(3) 0.0376(9) Uani 1 1 d . . . . .
H48A H 0.6605 0.3483 0.1869 0.056 Uiso 1 1 calc R U . . .
H48B H 0.6864 0.2553 0.2221 0.056 Uiso 1 1 calc R U . . .
H48C H 0.5710 0.2708 0.2505 0.056 Uiso 1 1 calc R U . . .
C12 C 0.0989(3) 0.0375(3) 0.2182(2) 0.0229(7) Uani 1 1 d . . . . .
H036 H 0.0576 -0.0296 0.2367 0.027 Uiso 1 1 calc R U . . .
C3 C 0.3826(3) 0.3828(3) -0.2101(3) 0.0290(8) Uani 1 1 d . . . . .
H037 H 0.3970 0.3897 -0.2753 0.035 Uiso 1 1 calc R U . . .
C43 C 0.1423(4) 0.4531(3) 0.6377(3) 0.0421(10) Uani 1 1 d . . . . .
H03D H 0.1674 0.4156 0.6812 0.063 Uiso 1 1 calc R U . . .
H03E H 0.0591 0.4364 0.6426 0.063 Uiso 1 1 calc R U . . .
H03F H 0.1874 0.5290 0.6557 0.063 Uiso 1 1 calc R U . . .
C33 C 0.1402(3) -0.2602(3) 0.1437(3) 0.0316(9) Uani 1 1 d . . . . .
H040 H 0.1898 -0.2780 0.1830 0.038 Uiso 1 1 calc R U . . .
C11 C 0.1512(3) 0.0568(2) 0.1298(2) 0.0190(7) Uani 1 1 d . . . . .
C8 C 0.1770(3) -0.0680(3) -0.1247(2) 0.0214(7) Uani 1 1 d . . . . .
H042 H 0.1441 -0.1424 -0.1293 0.026 Uiso 1 1 calc R U . . .
C38 C 0.2655(3) 0.4116(3) 0.5135(3) 0.0293(8) Uani 1 1 d . . . . .
H043 H 0.3237 0.4262 0.5640 0.035 Uiso 1 1 calc R U . . .
C26 C 0.1430(4) 0.1644(4) -0.3657(3) 0.0569(14) Uani 1 1 d . . . . .
H04A H 0.1520 0.2010 -0.2999 0.085 Uiso 1 1 calc R U . . .
H04B H 0.0779 0.0950 -0.3717 0.085 Uiso 1 1 calc R U . . .
H04C H 0.1271 0.2056 -0.4107 0.085 Uiso 1 1 calc R U . . .
C25 C 0.4374(3) 0.1456(3) -0.3389(2) 0.0280(8) Uani 1 1 d . . . . .
C13 C 0.1185(3) 0.1322(3) 0.2719(2) 0.0233(7) Uani 1 1 d . . . . .
H046 H 0.0927 0.1419 0.3339 0.028 Uiso 1 1 calc R U . . .
C21 C 0.2537(3) 0.1515(3) -0.3883(3) 0.0391(10) Uani 1 1 d . . . . .
C7 C 0.2222(3) -0.0126(3) -0.1973(2) 0.0226(7) Uani 1 1 d . . . . .
H048 H 0.2253 -0.0422 -0.2613 0.027 Uiso 1 1 calc R U . . .
C9 C 0.1873(3) 0.0040(2) -0.0407(2) 0.0196(7) Uani 1 1 d . . . . .
C19 C 0.3425(3) 0.4487(3) 0.0436(3) 0.0255(8) Uani 1 1 d . . . . .
C18 C 0.3366(3) 0.5358(3) 0.1024(3) 0.0306(8) Uani 1 1 d . . . . .
H051 H 0.3566 0.6038 0.0853 0.037 Uiso 1 1 calc R U . . .
C39 C 0.1622(3) 0.4196(3) 0.5358(3) 0.0295(8) Uani 1 1 d . . . . .
C20 C 0.3361(3) 0.1596(3) -0.3153(2) 0.0269(8) Uani 1 1 d . . . . .
C44 C 0.0017(4) 0.3455(4) 0.2862(3) 0.0427(10) Uani 1 1 d . . . . .
H05A H -0.0694 0.3449 0.3141 0.064 Uiso 1 1 calc R U . . .
H05B H -0.0151 0.2768 0.2482 0.064 Uiso 1 1 calc R U . . .
H05C H 0.0291 0.4001 0.2447 0.064 Uiso 1 1 calc R U . . .
C28 C 0.5288(3) 0.1576(3) -0.2618(2) 0.0320(8) Uani 1 1 d . . . . .
H55A H 0.5512 0.2254 -0.2203 0.048 Uiso 1 1 calc R U . . .
H55B H 0.5974 0.1547 -0.2917 0.048 Uiso 1 1 calc R U . . .
H55C H 0.4972 0.1006 -0.2233 0.048 Uiso 1 1 calc R U . . .
C29 C 0.1062(3) -0.1291(2) 0.0688(2) 0.0183(7) Uani 1 1 d . . . . .
C41 C 0.0952(3) 0.3683(3) 0.3659(3) 0.0274(8) Uani 1 1 d . . . . .
C32 C 0.0338(3) -0.3368(2) 0.1049(2) 0.0231(7) Uani 1 1 d . . . . .
C51 C -0.2417(9) 0.1585(7) 0.4677(6) 0.037(2) Uani 0.564(9) 1 d . . P A 1
H58 H -0.2341 0.0966 0.4397 0.044 Uiso 0.564(9) 1 calc R U P A 1
C14 C 0.1838(3) 0.2137(3) 0.2195(2) 0.0212(7) Uani 1 1 d . . . . .
C46 C 0.6398(3) 0.2143(3) 0.0286(3) 0.0351(9) Uani 1 1 d . . . . .
H46A H 0.5952 0.1697 -0.0305 0.053 Uiso 1 1 calc R U . . .
H46B H 0.7018 0.1927 0.0461 0.053 Uiso 1 1 calc R U . . .
H46C H 0.6745 0.2878 0.0181 0.053 Uiso 1 1 calc R U . . .
C50 C -0.1914(8) 0.2059(8) 0.5621(8) 0.034(2) Uani 0.564(9) 1 d . . P A 1
C52 C -0.3003(12) 0.1998(9) 0.4168(9) 0.046(3) Uani 0.564(9) 1 d . . P A 1
H60 H -0.3351 0.1663 0.3541 0.055 Uiso 0.564(9) 1 calc R U P A 1
C53 C -0.3095(13) 0.2933(10) 0.4576(9) 0.038(4) Uani 0.564(9) 1 d . . P A 1
H61 H -0.3482 0.3231 0.4199 0.045 Uiso 0.564(9) 1 calc R U P A 1
C30 C 0.0011(3) -0.2070(3) 0.0278(3) 0.0307(8) Uani 1 1 d . . . . .
H061 H -0.0468 -0.1897 -0.0136 0.037 Uiso 1 1 calc R U . . .
C54 C -0.2646(8) 0.3436(8) 0.5501(9) 0.028(3) Uani 0.564(9) 1 d . . P A 1
H62 H -0.2741 0.4044 0.5790 0.033 Uiso 0.564(9) 1 calc R U P A 1
C55 C -0.2041(11) 0.2965(9) 0.5966(8) 0.034(3) Uani 0.564(9) 1 d . . P A 1
H63 H -0.1678 0.3306 0.6588 0.041 Uiso 0.564(9) 1 calc R U P A 1
C49 C -0.1275(7) 0.1622(7) 0.6173(6) 0.053(3) Uani 0.564(9) 1 d . . P A 1
H64A H -0.0495 0.2164 0.6388 0.080 Uiso 0.564(9) 1 calc R U P A 1
H64B H -0.1206 0.1030 0.5769 0.080 Uiso 0.564(9) 1 calc R U P A 1
H64C H -0.1695 0.1377 0.6733 0.080 Uiso 0.564(9) 1 calc R U P A 1
N1 N 0.3419(2) 0.3145(2) -0.0724(2) 0.0222(6) Uani 1 1 d . . . . .
N2 N 0.2413(2) 0.1051(2) -0.06487(18) 0.0193(6) Uani 1 1 d . . . . .
N3 N 0.2027(2) 0.1655(2) 0.13168(18) 0.0189(6) Uani 1 1 d . . . . .
N4 N 0.3075(2) 0.3660(2) 0.0962(2) 0.0220(6) Uani 1 1 d . . . . .
N5 N 0.4628(2) 0.2277(2) 0.08026(19) 0.0224(6) Uani 1 1 d . . . . .
O1 O 0.0059(2) -0.43472(17) 0.12856(17) 0.0289(6) Uani 1 1 d . . . . .
Ta1 Ta 0.32837(2) 0.22977(2) 0.04083(2) 0.01901(5) Uani 1 1 d . . . . .
C49A C -0.1310(10) 0.1266(8) 0.4642(7) 0.050(3) Uani 0.436(9) 1 d . . P A 2
H64D H -0.0667 0.1596 0.4247 0.075 Uiso 0.436(9) 1 calc R U P A 2
H64E H -0.1918 0.0649 0.4254 0.075 Uiso 0.436(9) 1 calc R U P A 2
H64F H -0.1019 0.1050 0.5190 0.075 Uiso 0.436(9) 1 calc R U P A 2
C50A C -0.1803(9) 0.2027(7) 0.4995(7) 0.033(2) Uani 0.436(9) 1 d G . P A 2
C55A C -0.1495(8) 0.2582(9) 0.5922(6) 0.031(2) Uani 0.436(9) 1 d G . P A 2
H59A H -0.0987 0.2451 0.6346 0.037 Uiso 0.436(9) 1 calc R U P A 2
C54A C -0.1929(12) 0.3327(9) 0.6229(7) 0.028(3) Uani 0.436(9) 1 d G . P A 2
H62A H -0.1719 0.3706 0.6862 0.033 Uiso 0.436(9) 1 calc R U P A 2
C53A C -0.2672(14) 0.3518(11) 0.5608(11) 0.081(11) Uani 0.436(9) 1 d G . P A 2
H58A H -0.2969 0.4027 0.5818 0.097 Uiso 0.436(9) 1 calc R U P A 2
C52A C -0.2980(12) 0.2963(12) 0.4681(10) 0.075(11) Uani 0.436(9) 1 d G . P A 2
H61A H -0.3488 0.3093 0.4257 0.090 Uiso 0.436(9) 1 calc R U P A 2
C51A C -0.2546(10) 0.2217(9) 0.4375(7) 0.037(4) Uani 0.436(9) 1 d G . P A 2
H60A H -0.2756 0.1838 0.3741 0.045 Uiso 0.436(9) 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
C35 O1 1.420(4) . ?
C35 H00A 0.9800 . ?
C35 H00B 0.9800 . ?
C35 H00C 0.9800 . ?
C10 C11 1.406(4) . ?
C10 C9 1.419(4) . ?
C10 C29 1.499(4) . ?
C34 C33 1.378(5) . ?
C34 C29 1.383(5) . ?
C34 H010 0.9500 . ?
C16 N4 1.377(4) . ?
C16 C15 1.408(5) . ?
C16 C17 1.427(5) . ?
C24 C23 1.388(6) . ?
C24 C25 1.390(5) . ?
C24 H013 0.9500 . ?
C1 N1 1.379(4) . ?
C1 C19 1.415(5) . ?
C1 C2 1.419(5) . ?
C15 C14 1.411(5) . ?
C15 C36 1.505(5) . ?
C36 C41 1.400(5) . ?
C36 C37 1.404(5) . ?
C23 C22 1.378(7) . ?
C23 C27 1.510(6) . ?
C6 N2 1.402(4) . ?
C6 C5 1.411(4) . ?
C6 C7 1.424(5) . ?
C47 C45 1.527(4) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C31 C32 1.386(5) . ?
C31 C30 1.391(5) . ?
C31 H022 0.9500 . ?
C37 C38 1.386(5) . ?
C37 C42 1.513(5) . ?
C5 C4 1.401(5) . ?
C5 C20 1.502(5) . ?
C40 C41 1.393(5) . ?
C40 C39 1.399(5) . ?
C40 H026 0.9500 . ?
C27 H02A 0.9800 . ?
C27 H02B 0.9800 . ?
C27 H02C 0.9800 . ?
C45 N5 1.451(4) . ?
C45 C46 1.520(5) . ?
C45 C48 1.521(5) . ?
C4 N1 1.388(4) . ?
C4 C3 1.424(5) . ?
C17 C18 1.374(5) . ?
C17 H030 0.9500 . ?
C2 C3 1.372(5) . ?
C2 H032 0.9500 . ?
C42 H03A 0.9800 . ?
C42 H03B 0.9800 . ?
C42 H03C 0.9800 . ?
C22 C21 1.393(6) . ?
C22 H034 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C12 C13 1.367(5) . ?
C12 C11 1.426(4) . ?
C12 H036 0.9500 . ?
C3 H037 0.9500 . ?
C43 C39 1.508(5) . ?
C43 H03D 0.9800 . ?
C43 H03E 0.9800 . ?
C43 H03F 0.9800 . ?
C33 C32 1.379(5) . ?
C33 H040 0.9500 . ?
C11 N3 1.394(4) . ?
C8 C7 1.360(4) . ?
C8 C9 1.419(5) . ?
C8 H042 0.9500 . ?
C38 C39 1.385(5) . ?
C38 H043 0.9500 . ?
C26 C21 1.507(6) . ?
C26 H04A 0.9800 . ?
C26 H04B 0.9800 . ?
C26 H04C 0.9800 . ?
C25 C20 1.402(5) . ?
C25 C28 1.507(5) . ?
C13 C14 1.421(5) . ?
C13 H046 0.9500 . ?
C21 C20 1.405(5) . ?
C7 H048 0.9500 . ?
C9 N2 1.398(4) . ?
C19 N4 1.385(4) . ?
C19 C18 1.413(5) . ?
C18 H051 0.9500 . ?
C44 C41 1.513(5) . ?
C44 H05A 0.9800 . ?
C44 H05B 0.9800 . ?
C44 H05C 0.9800 . ?
C28 H55A 0.9800 . ?
C28 H55B 0.9800 . ?
C28 H55C 0.9800 . ?
C29 C30 1.384(5) . ?
C32 O1 1.366(4) . ?
C51 C52 1.349(15) . ?
C51 C50 1.416(11) . ?
C51 H58 0.9500 . ?
C14 N3 1.402(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C50 C55 1.373(12) . ?
C50 C49 1.456(12) . ?
C52 C53 1.413(12) . ?
C52 H60 0.9500 . ?
C53 C54 1.387(14) . ?
C53 H61 0.9500 . ?
C30 H061 0.9500 . ?
C54 C55 1.393(13) . ?
C54 H62 0.9500 . ?
C55 H63 0.9500 . ?
C49 H64A 0.9800 . ?
C49 H64B 0.9800 . ?
C49 H64C 0.9800 . ?
N1 Ta1 2.080(3) . ?
N2 Ta1 2.048(3) . ?
N3 Ta1 2.044(3) . ?
N4 Ta1 2.089(3) . ?
N5 Ta1 1.778(3) . ?
C49A C50A 1.476(13) . ?
C49A H64D 0.9800 . ?
C49A H64E 0.9800 . ?
C49A H64F 0.9800 . ?
C50A C55A 1.3900 . ?
C50A C51A 1.3900 . ?
C55A C54A 1.3900 . ?
C55A H59A 0.9500 . ?
C54A C53A 1.3900 . ?
C54A H62A 0.9500 . ?
C53A C52A 1.3900 . ?
C53A H58A 0.9500 . ?
C52A C51A 1.3900 . ?
C52A H61A 0.9500 . ?
C51A 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
O1 C35 H00A 109.5 . . ?
O1 C35 H00B 109.5 . . ?
H00A C35 H00B 109.5 . . ?
O1 C35 H00C 109.5 . . ?
H00A C35 H00C 109.5 . . ?
H00B C35 H00C 109.5 . . ?
C11 C10 C9 126.6(3) . . ?
C11 C10 C29 116.3(3) . . ?
C9 C10 C29 117.0(3) . . ?
C33 C34 C29 121.6(3) . . ?
C33 C34 H010 119.2 . . ?
C29 C34 H010 119.2 . . ?
N4 C16 C15 120.9(3) . . ?
N4 C16 C17 106.8(3) . . ?
C15 C16 C17 131.9(3) . . ?
C23 C24 C25 122.0(4) . . ?
C23 C24 H013 119.0 . . ?
C25 C24 H013 119.0 . . ?
N1 C1 C19 112.7(3) . . ?
N1 C1 C2 107.2(3) . . ?
C19 C1 C2 139.9(3) . . ?
C16 C15 C14 123.6(3) . . ?
C16 C15 C36 119.7(3) . . ?
C14 C15 C36 116.7(3) . . ?
C41 C36 C37 120.4(3) . . ?
C41 C36 C15 121.2(3) . . ?
C37 C36 C15 118.4(3) . . ?
C22 C23 C24 117.8(4) . . ?
C22 C23 C27 121.2(4) . . ?
C24 C23 C27 120.9(4) . . ?
N2 C6 C5 124.5(3) . . ?
N2 C6 C7 106.5(3) . . ?
C5 C6 C7 129.0(3) . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C32 C31 C30 119.7(3) . . ?
C32 C31 H022 120.2 . . ?
C30 C31 H022 120.2 . . ?
C38 C37 C36 118.6(3) . . ?
C38 C37 C42 120.2(3) . . ?
C36 C37 C42 121.2(3) . . ?
C4 C5 C6 123.7(3) . . ?
C4 C5 C20 119.0(3) . . ?
C6 C5 C20 117.2(3) . . ?
C41 C40 C39 121.4(3) . . ?
C41 C40 H026 119.3 . . ?
C39 C40 H026 119.3 . . ?
C23 C27 H02A 109.5 . . ?
C23 C27 H02B 109.5 . . ?
H02A C27 H02B 109.5 . . ?
C23 C27 H02C 109.5 . . ?
H02A C27 H02C 109.5 . . ?
H02B C27 H02C 109.5 . . ?
N5 C45 C46 109.3(3) . . ?
N5 C45 C48 109.8(3) . . ?
C46 C45 C48 110.3(3) . . ?
N5 C45 C47 107.7(3) . . ?
C46 C45 C47 110.2(3) . . ?
C48 C45 C47 109.5(3) . . ?
N1 C4 C5 121.1(3) . . ?
N1 C4 C3 106.4(3) . . ?
C5 C4 C3 132.2(3) . . ?
C18 C17 C16 108.2(3) . . ?
C18 C17 H030 125.9 . . ?
C16 C17 H030 125.9 . . ?
C3 C2 C1 108.1(3) . . ?
C3 C2 H032 126.0 . . ?
C1 C2 H032 126.0 . . ?
C37 C42 H03A 109.5 . . ?
C37 C42 H03B 109.5 . . ?
H03A C42 H03B 109.5 . . ?
C37 C42 H03C 109.5 . . ?
H03A C42 H03C 109.5 . . ?
H03B C42 H03C 109.5 . . ?
C23 C22 C21 122.6(4) . . ?
C23 C22 H034 118.7 . . ?
C21 C22 H034 118.7 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C13 C12 C11 108.3(3) . . ?
C13 C12 H036 125.9 . . ?
C11 C12 H036 125.9 . . ?
C2 C3 C4 108.5(3) . . ?
C2 C3 H037 125.7 . . ?
C4 C3 H037 125.7 . . ?
C39 C43 H03D 109.5 . . ?
C39 C43 H03E 109.5 . . ?
H03D C43 H03E 109.5 . . ?
C39 C43 H03F 109.5 . . ?
H03D C43 H03F 109.5 . . ?
H03E C43 H03F 109.5 . . ?
C34 C33 C32 120.7(3) . . ?
C34 C33 H040 119.7 . . ?
C32 C33 H040 119.7 . . ?
N3 C11 C10 124.5(3) . . ?
N3 C11 C12 107.4(3) . . ?
C10 C11 C12 128.0(3) . . ?
C7 C8 C9 108.6(3) . . ?
C7 C8 H042 125.7 . . ?
C9 C8 H042 125.7 . . ?
C39 C38 C37 122.5(3) . . ?
C39 C38 H043 118.7 . . ?
C37 C38 H043 118.7 . . ?
C21 C26 H04A 109.5 . . ?
C21 C26 H04B 109.5 . . ?
H04A C26 H04B 109.5 . . ?
C21 C26 H04C 109.5 . . ?
H04A C26 H04C 109.5 . . ?
H04B C26 H04C 109.5 . . ?
C24 C25 C20 119.0(3) . . ?
C24 C25 C28 120.2(3) . . ?
C20 C25 C28 120.8(3) . . ?
C12 C13 C14 108.7(3) . . ?
C12 C13 H046 125.7 . . ?
C14 C13 H046 125.7 . . ?
C22 C21 C20 118.5(4) . . ?
C22 C21 C26 120.0(4) . . ?
C20 C21 C26 121.5(4) . . ?
C8 C7 C6 109.0(3) . . ?
C8 C7 H048 125.5 . . ?
C6 C7 H048 125.5 . . ?
N2 C9 C10 124.0(3) . . ?
N2 C9 C8 107.1(3) . . ?
C10 C9 C8 128.9(3) . . ?
N4 C19 C18 107.2(3) . . ?
N4 C19 C1 113.0(3) . . ?
C18 C19 C1 139.5(3) . . ?
C17 C18 C19 108.1(3) . . ?
C17 C18 H051 125.9 . . ?
C19 C18 H051 125.9 . . ?
C38 C39 C40 118.0(3) . . ?
C38 C39 C43 121.2(3) . . ?
C40 C39 C43 120.8(3) . . ?
C25 C20 C21 120.0(3) . . ?
C25 C20 C5 119.2(3) . . ?
C21 C20 C5 120.8(3) . . ?
C41 C44 H05A 109.5 . . ?
C41 C44 H05B 109.5 . . ?
H05A C44 H05B 109.5 . . ?
C41 C44 H05C 109.5 . . ?
H05A C44 H05C 109.5 . . ?
H05B C44 H05C 109.5 . . ?
C25 C28 H55A 109.5 . . ?
C25 C28 H55B 109.5 . . ?
H55A C28 H55B 109.5 . . ?
C25 C28 H55C 109.5 . . ?
H55A C28 H55C 109.5 . . ?
H55B C28 H55C 109.5 . . ?
C34 C29 C30 117.4(3) . . ?
C34 C29 C10 119.2(3) . . ?
C30 C29 C10 123.3(3) . . ?
C40 C41 C36 119.1(3) . . ?
C40 C41 C44 120.1(3) . . ?
C36 C41 C44 120.8(3) . . ?
O1 C32 C33 116.1(3) . . ?
O1 C32 C31 124.9(3) . . ?
C33 C32 C31 118.9(3) . . ?
C52 C51 C50 121.2(8) . . ?
C52 C51 H58 119.4 . . ?
C50 C51 H58 119.4 . . ?
N3 C14 C15 124.4(3) . . ?
N3 C14 C13 107.2(3) . . ?
C15 C14 C13 128.4(3) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C55 C50 C51 115.8(8) . . ?
C55 C50 C49 122.6(9) . . ?
C51 C50 C49 121.5(9) . . ?
C51 C52 C53 119.5(11) . . ?
C51 C52 H60 120.3 . . ?
C53 C52 H60 120.3 . . ?
C54 C53 C52 122.9(11) . . ?
C54 C53 H61 118.5 . . ?
C52 C53 H61 118.5 . . ?
C29 C30 C31 121.7(3) . . ?
C29 C30 H061 119.2 . . ?
C31 C30 H061 119.2 . . ?
C53 C54 C55 113.6(10) . . ?
C53 C54 H62 123.2 . . ?
C55 C54 H62 123.2 . . ?
C50 C55 C54 126.9(9) . . ?
C50 C55 H63 116.6 . . ?
C54 C55 H63 116.6 . . ?
C50 C49 H64A 109.5 . . ?
C50 C49 H64B 109.5 . . ?
H64A C49 H64B 109.5 . . ?
C50 C49 H64C 109.5 . . ?
H64A C49 H64C 109.5 . . ?
H64B C49 H64C 109.5 . . ?
C1 N1 C4 109.8(3) . . ?
C1 N1 Ta1 118.9(2) . . ?
C4 N1 Ta1 130.6(2) . . ?
C9 N2 C6 108.8(3) . . ?
C9 N2 Ta1 119.5(2) . . ?
C6 N2 Ta1 126.8(2) . . ?
C11 N3 C14 108.4(3) . . ?
C11 N3 Ta1 120.1(2) . . ?
C14 N3 Ta1 128.0(2) . . ?
C16 N4 C19 109.7(3) . . ?
C16 N4 Ta1 131.6(2) . . ?
C19 N4 Ta1 118.3(2) . . ?
C45 N5 Ta1 168.2(2) . . ?
C32 O1 C35 117.3(3) . . ?
N5 Ta1 N3 110.75(11) . . ?
N5 Ta1 N2 110.22(12) . . ?
N3 Ta1 N2 90.10(10) . . ?
N5 Ta1 N1 113.54(11) . . ?
N3 Ta1 N1 134.99(10) . . ?
N2 Ta1 N1 82.17(11) . . ?
N5 Ta1 N4 114.27(11) . . ?
N3 Ta1 N4 81.84(10) . . ?
N2 Ta1 N4 134.77(10) . . ?
N1 Ta1 N4 73.27(11) . . ?
C50A C49A H64D 109.5 . . ?
C50A C49A H64E 109.5 . . ?
H64D C49A H64E 109.5 . . ?
C50A C49A H64F 109.5 . . ?
H64D C49A H64F 109.5 . . ?
H64E C49A H64F 109.5 . . ?
C55A C50A C51A 120.0 . . ?
C55A C50A C49A 120.8(8) . . ?
C51A C50A C49A 119.1(8) . . ?
C54A C55A C50A 120.0 . . ?
C54A C55A H59A 120.0 . . ?
C50A C55A H59A 120.0 . . ?
C55A C54A C53A 120.0 . . ?
C55A C54A H62A 120.0 . . ?
C53A C54A H62A 120.0 . . ?
C52A C53A C54A 120.0 . . ?
C52A C53A H58A 120.0 . . ?
C54A C53A H58A 120.0 . . ?
C53A C52A C51A 120.0 . . ?
C53A C52A H61A 120.0 . . ?
C51A C52A H61A 120.0 . . ?
C52A C51A C50A 120.0 . . ?
C52A C51A H60A 120.0 . . ?
C50A C51A H60A 120.0 . . ?

_refine_diff_density_max         1.689
_refine_diff_density_min         -1.279
_refine_diff_density_rms         0.088


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Hexane/toluene'
_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive'
####################################################################### 
# 
# 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_Compound_1
_database_code_depnum_ccdc_archive 'CCDC 1515748'
_audit_update_record             
;
2016-11-08 deposited with the CCDC.
2016-12-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            (Mes2(p-OMePh)Corrole)TaCl2
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H37 Cl2 N4 O Ta, C7 H8'
_chemical_formula_sum            'C51 H45 Cl2 N4 O Ta'
_chemical_formula_weight         981.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ta Ta -0.7052 6.5227 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   8.2059(6)
_cell_length_b                   19.1020(14)
_cell_length_c                   27.1115(19)
_cell_angle_alpha                90
_cell_angle_beta                 93.0670(10)
_cell_angle_gamma                90
_cell_volume                     4243.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9539
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      25.34

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_F_000             1976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.760
_shelx_estimated_absorpt_T_min   0.491
_shelx_estimated_absorpt_T_max   0.770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2952
_exptl_absorpt_correction_T_max  0.4288
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-foused sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            85774
_diffrn_reflns_av_unetI/netI     0.0101
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.504
_diffrn_reflns_theta_max         25.355
_diffrn_reflns_theta_full        25.000
_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             7752
_reflns_number_gt                7396
_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_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SIR-2011
_computing_structure_refinement  SHELXL-2014
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_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)+(0.0272P)²+13.3566P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7752
_refine_ls_number_parameters     492
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0285
_refine_ls_wR_factor_ref         0.0712
_refine_ls_wR_factor_gt          0.0694
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.118
_refine_ls_shift/su_max          0.001
_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
C19 C 1.2466(4) 0.18502(17) 0.72600(13) 0.0235(7) Uani 1 1 d . . . . .
C1 C 1.2795(4) 0.15986(17) 0.77419(13) 0.0220(7) Uani 1 1 d . . . . .
C2 C 1.4129(4) 0.15218(19) 0.80883(13) 0.0255(7) Uani 1 1 d . . . . .
H3 H 1.5175 0.1731 0.8071 0.031 Uiso 1 1 calc R U . . .
C3 C 1.3633(4) 0.1090(2) 0.84553(13) 0.0262(7) Uani 1 1 d . . . . .
H4 H 1.4285 0.0943 0.8737 0.031 Uiso 1 1 calc R U . . .
C4 C 1.1975(4) 0.08976(19) 0.83435(12) 0.0238(7) Uani 1 1 d . . . . .
C5 C 1.0993(4) 0.0409(2) 0.85604(12) 0.0261(7) Uani 1 1 d . . . . .
C6 C 0.9476(4) 0.0194(2) 0.83460(13) 0.0279(8) Uani 1 1 d . . . . .
C7 C 0.8423(5) -0.0314(2) 0.85404(13) 0.0340(9) Uani 1 1 d . . . . .
H8 H 0.8610 -0.0559 0.8843 0.041 Uiso 1 1 calc R U . . .
C8 C 0.7101(5) -0.0392(2) 0.82199(13) 0.0316(8) Uani 1 1 d . . . . .
H9 H 0.6201 -0.0695 0.8263 0.038 Uiso 1 1 calc R U . . .
C9 C 0.7301(4) 0.00548(19) 0.78111(13) 0.0244(7) Uani 1 1 d . . . . .
C10 C 0.6310(4) 0.01007(18) 0.73745(13) 0.0242(7) Uani 1 1 d . . . . .
C11 C 0.6729(4) 0.04997(18) 0.69682(13) 0.0249(7) Uani 1 1 d . . . . .
C12 C 0.5936(5) 0.0503(2) 0.64881(14) 0.0332(9) Uani 1 1 d . . . . .
H13 H 0.4960 0.0260 0.6392 0.040 Uiso 1 1 calc R U . . .
C13 C 0.6821(5) 0.0914(2) 0.61916(14) 0.0356(9) Uani 1 1 d . . . . .
H14 H 0.6568 0.1007 0.5852 0.043 Uiso 1 1 calc R U . . .
C14 C 0.8187(5) 0.11819(19) 0.64762(13) 0.0265(7) Uani 1 1 d . . . . .
C15 C 0.9420(5) 0.16033(18) 0.62937(13) 0.0264(7) Uani 1 1 d . . . . .
C16 C 1.0764(4) 0.18233(18) 0.65873(13) 0.0252(7) Uani 1 1 d . . . . .
C17 C 1.2262(4) 0.21349(19) 0.64586(14) 0.0285(8) Uani 1 1 d . . . . .
H18 H 1.2499 0.2303 0.6141 0.034 Uiso 1 1 calc R U . . .
C18 C 1.3300(4) 0.21510(19) 0.68712(14) 0.0288(8) Uani 1 1 d . . . . .
H19 H 1.4381 0.2331 0.6892 0.035 Uiso 1 1 calc R U . . .
C20 C 1.1646(4) 0.0065(2) 0.90295(13) 0.0300(8) Uani 1 1 d . . . . .
C21 C 1.2437(5) -0.0582(2) 0.90076(14) 0.0332(9) Uani 1 1 d . . . . .
C22 C 1.3110(5) -0.0873(3) 0.94455(15) 0.0409(10) Uani 1 1 d . . . . .
H22 H 1.3663 -0.1309 0.9433 0.049 Uiso 1 1 calc R U . . .
C23 C 1.2993(5) -0.0542(3) 0.98975(15) 0.0441(11) Uani 1 1 d . . . . .
C24 C 1.2187(5) 0.0095(3) 0.99082(14) 0.0428(11) Uani 1 1 d . . . . .
H24 H 1.2095 0.0325 1.0216 0.051 Uiso 1 1 calc R U . . .
C25 C 1.1508(5) 0.0408(2) 0.94817(14) 0.0361(9) Uani 1 1 d . . . . .
C26 C 1.2588(5) -0.0956(2) 0.85212(15) 0.0389(9) Uani 1 1 d . . . . .
H26A H 1.2982 -0.0627 0.8277 0.058 Uiso 1 1 calc R U . . .
H26B H 1.1518 -0.1138 0.8406 0.058 Uiso 1 1 calc R U . . .
H26C H 1.3361 -0.1345 0.8566 0.058 Uiso 1 1 calc R U . . .
C27 C 1.3771(6) -0.0854(3) 1.03662(16) 0.0580(15) Uani 1 1 d . . . . .
H27A H 1.4928 -0.0724 1.0396 0.087 Uiso 1 1 calc R U . . .
H27B H 1.3673 -0.1365 1.0354 0.087 Uiso 1 1 calc R U . . .
H27C H 1.3218 -0.0675 1.0652 0.087 Uiso 1 1 calc R U . . .
C28 C 1.0660(5) 0.1103(3) 0.95105(15) 0.0434(10) Uani 1 1 d . . . . .
H28A H 1.0519 0.1222 0.9857 0.065 Uiso 1 1 calc R U . . .
H28B H 0.9589 0.1076 0.9334 0.065 Uiso 1 1 calc R U . . .
H28C H 1.1319 0.1465 0.9359 0.065 Uiso 1 1 calc R U . . .
C36 C 0.9372(5) 0.1763(2) 0.57522(13) 0.0303(8) Uani 1 1 d . . . . .
C41 C 0.9966(6) 0.1273(2) 0.54268(15) 0.0431(11) Uani 1 1 d . . . . .
C40 C 0.9948(8) 0.1431(2) 0.49260(17) 0.0582(15) Uani 1 1 d . . . . .
H31 H 1.0339 0.1095 0.4703 0.070 Uiso 1 1 calc R U . . .
C39 C 0.9372(7) 0.2070(3) 0.47435(16) 0.0554(13) Uani 1 1 d . . . . .
C38 C 0.8787(6) 0.2549(3) 0.50760(17) 0.0489(11) Uani 1 1 d . . . . .
H33 H 0.8386 0.2987 0.4956 0.059 Uiso 1 1 calc R U . . .
C37 C 0.8769(5) 0.2409(2) 0.55791(15) 0.0370(9) Uani 1 1 d . . . . .
C44 C 1.0626(8) 0.0574(2) 0.56111(18) 0.0615(16) Uani 1 1 d . . . . .
H35A H 1.1454 0.0652 0.5880 0.092 Uiso 1 1 calc R U . . .
H35B H 1.1119 0.0326 0.5340 0.092 Uiso 1 1 calc R U . . .
H35C H 0.9733 0.0293 0.5733 0.092 Uiso 1 1 calc R U . . .
C43 C 0.9404(10) 0.2241(3) 0.41987(18) 0.084(2) Uani 1 1 d . . . . .
H36A H 0.8686 0.2641 0.4122 0.126 Uiso 1 1 calc R U . . .
H36B H 0.9026 0.1835 0.4004 0.126 Uiso 1 1 calc R U . . .
H36C H 1.0521 0.2358 0.4118 0.126 Uiso 1 1 calc R U . . .
C42 C 0.8089(6) 0.2943(2) 0.59219(17) 0.0480(11) Uani 1 1 d . . . . .
H37A H 0.8911 0.3054 0.6186 0.072 Uiso 1 1 calc R U . . .
H37B H 0.7112 0.2754 0.6066 0.072 Uiso 1 1 calc R U . . .
H37C H 0.7803 0.3370 0.5736 0.072 Uiso 1 1 calc R U . . .
C29 C 0.4795(4) -0.03298(18) 0.73161(12) 0.0234(7) Uani 1 1 d . . . . .
C30 C 0.4864(4) -0.1056(2) 0.73399(14) 0.0292(8) Uani 1 1 d . . . . .
H39 H 0.5879 -0.1279 0.7419 0.035 Uiso 1 1 calc R U . . .
C31 C 0.3476(5) -0.14589(19) 0.72501(15) 0.0307(8) Uani 1 1 d . . . . .
H40 H 0.3550 -0.1955 0.7264 0.037 Uiso 1 1 calc R U . . .
C32 C 0.1979(4) -0.11429(19) 0.71398(13) 0.0251(7) Uani 1 1 d . . . . .
C33 C 0.1872(4) -0.04215(19) 0.71250(13) 0.0273(8) Uani 1 1 d . . . . .
H42 H 0.0848 -0.0199 0.7059 0.033 Uiso 1 1 calc R U . . .
C34 C 0.3281(4) -0.00229(19) 0.72082(13) 0.0269(7) Uani 1 1 d . . . . .
H43 H 0.3206 0.0473 0.7191 0.032 Uiso 1 1 calc R U . . .
C35 C -0.0850(5) -0.1287(2) 0.69254(17) 0.0382(9) Uani 1 1 d . . . . .
H44A H -0.1185 -0.0992 0.7198 0.057 Uiso 1 1 calc R U . . .
H44B H -0.1657 -0.1659 0.6863 0.057 Uiso 1 1 calc R U . . .
H44C H -0.0774 -0.1000 0.6628 0.057 Uiso 1 1 calc R U . . .
C45 C 0.4358(13) 0.1705(6) 0.4847(3) 0.227(3) Uani 1 1 d G . . . .
C46 C 0.4450(14) 0.2032(5) 0.4391(4) 0.227(3) Uani 1 1 d G . . . .
H46 H 0.4064 0.2497 0.4346 0.273 Uiso 1 1 calc R U . . .
C47 C 0.5108(14) 0.1677(6) 0.4001(3) 0.227(3) Uani 1 1 d G . . . .
H47 H 0.5172 0.1901 0.3689 0.273 Uiso 1 1 calc R U . . .
C48 C 0.5674(13) 0.0996(6) 0.4066(3) 0.227(3) Uani 1 1 d G . . . .
H48 H 0.6124 0.0754 0.3799 0.273 Uiso 1 1 calc R U . . .
C49 C 0.5582(14) 0.0669(5) 0.4521(4) 0.227(3) Uani 1 1 d G . . . .
H49 H 0.5968 0.0203 0.4566 0.273 Uiso 1 1 calc R U . . .
C50 C 0.4924(15) 0.1023(6) 0.4912(3) 0.227(3) Uani 1 1 d G . . . .
H50 H 0.4860 0.0800 0.5223 0.273 Uiso 1 1 calc R U . . .
C51 C 0.391(2) 0.2250(9) 0.5199(5) 0.227(3) Uani 1 1 d . . . . .
H51A H 0.3341 0.2035 0.5469 0.341 Uiso 1 1 calc R U . . .
H51B H 0.3198 0.2594 0.5029 0.341 Uiso 1 1 calc R U . . .
H51C H 0.4903 0.2483 0.5333 0.341 Uiso 1 1 calc R U . . .
N1 N 1.1474(3) 0.12361(15) 0.79101(10) 0.0215(6) Uani 1 1 d . . . . .
N2 N 0.8768(3) 0.04296(16) 0.78911(10) 0.0244(6) Uani 1 1 d . . . . .
N3 N 0.8113(3) 0.09280(14) 0.69607(10) 0.0226(6) Uani 1 1 d . . . . .
N4 N 1.0913(3) 0.16683(14) 0.70881(10) 0.0211(6) Uani 1 1 d . . . . .
O1 O 0.0691(3) -0.15890(14) 0.70526(10) 0.0322(6) Uani 1 1 d . . . . .
Cl1 Cl 0.77105(11) 0.24023(5) 0.72814(4) 0.03094(19) Uani 1 1 d . . . . .
Cl2 Cl 0.84926(11) 0.18412(6) 0.83649(3) 0.0386(2) Uani 1 1 d . . . . .
Ta1 Ta 0.91819(2) 0.14050(2) 0.75846(2) 0.02055(6) Uani 1 1 d . . . . .


_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
C19 N4 1.378(4) . ?
C19 C1 1.405(5) . ?
C19 C18 1.410(5) . ?
C1 N1 1.384(4) . ?
C1 C2 1.411(5) . ?
C2 C3 1.371(5) . ?
C2 H3 0.9500 . ?
C3 C4 1.426(5) . ?
C3 H4 0.9500 . ?
C4 N1 1.384(4) . ?
C4 C5 1.385(5) . ?
C5 C6 1.406(5) . ?
C5 C20 1.504(5) . ?
C6 N2 1.409(4) . ?
C6 C7 1.420(5) . ?
C7 C8 1.361(5) . ?
C7 H8 0.9500 . ?
C8 C9 1.416(5) . ?
C8 H9 0.9500 . ?
C9 C10 1.403(5) . ?
C9 N2 1.407(4) . ?
C10 C11 1.398(5) . ?
C10 C29 1.492(5) . ?
C11 N3 1.401(4) . ?
C11 C12 1.423(5) . ?
C12 C13 1.361(5) . ?
C12 H13 0.9500 . ?
C13 C14 1.421(5) . ?
C13 H14 0.9500 . ?
C14 C15 1.404(5) . ?
C14 N3 1.405(4) . ?
C15 C16 1.390(5) . ?
C15 C36 1.498(5) . ?
C16 N4 1.389(4) . ?
C16 C17 1.425(5) . ?
C17 C18 1.370(5) . ?
C17 H18 0.9500 . ?
C18 H19 0.9500 . ?
C20 C21 1.399(6) . ?
C20 C25 1.400(6) . ?
C21 C22 1.398(5) . ?
C21 C26 1.511(6) . ?
C22 C23 1.387(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.385(7) . ?
C23 C27 1.514(6) . ?
C24 C25 1.392(6) . ?
C24 H24 0.9500 . ?
C25 C28 1.503(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C36 C41 1.393(6) . ?
C36 C37 1.400(6) . ?
C41 C40 1.390(6) . ?
C41 C44 1.515(6) . ?
C40 C39 1.390(7) . ?
C40 H31 0.9500 . ?
C39 C38 1.387(7) . ?
C39 C43 1.514(6) . ?
C38 C37 1.391(6) . ?
C38 H33 0.9500 . ?
C37 C42 1.508(6) . ?
C44 H35A 0.9800 . ?
C44 H35B 0.9800 . ?
C44 H35C 0.9800 . ?
C43 H36A 0.9800 . ?
C43 H36B 0.9800 . ?
C43 H36C 0.9800 . ?
C42 H37A 0.9800 . ?
C42 H37B 0.9800 . ?
C42 H37C 0.9800 . ?
C29 C30 1.390(5) . ?
C29 C34 1.390(5) . ?
C30 C31 1.385(5) . ?
C30 H39 0.9500 . ?
C31 C32 1.387(5) . ?
C31 H40 0.9500 . ?
C32 O1 1.369(4) . ?
C32 C33 1.381(5) . ?
C33 C34 1.393(5) . ?
C33 H42 0.9500 . ?
C34 H43 0.9500 . ?
C35 O1 1.415(5) . ?
C35 H44A 0.9800 . ?
C35 H44B 0.9800 . ?
C35 H44C 0.9800 . ?
C45 C46 1.3900 . ?
C45 C50 1.3900 . ?
C45 C51 1.472(15) . ?
C46 C47 1.3900 . ?
C46 H46 0.9500 . ?
C47 C48 1.3900 . ?
C47 H47 0.9500 . ?
C48 C49 1.3900 . ?
C48 H48 0.9500 . ?
C49 C50 1.3900 . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
N1 Ta1 2.060(3) . ?
N2 Ta1 2.076(3) . ?
N3 Ta1 2.074(3) . ?
N4 Ta1 2.070(3) . ?
Cl1 Ta1 2.3783(9) . ?
Cl2 Ta1 2.3700(9) . ?

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 C19 C1 110.9(3) . . ?
N4 C19 C18 109.1(3) . . ?
C1 C19 C18 139.3(3) . . ?
N1 C1 C19 111.3(3) . . ?
N1 C1 C2 108.8(3) . . ?
C19 C1 C2 139.3(3) . . ?
C3 C2 C1 107.2(3) . . ?
C3 C2 H3 126.4 . . ?
C1 C2 H3 126.4 . . ?
C2 C3 C4 108.5(3) . . ?
C2 C3 H4 125.8 . . ?
C4 C3 H4 125.8 . . ?
N1 C4 C5 121.5(3) . . ?
N1 C4 C3 107.3(3) . . ?
C5 C4 C3 130.8(3) . . ?
C4 C5 C6 122.9(3) . . ?
C4 C5 C20 117.6(3) . . ?
C6 C5 C20 119.4(3) . . ?
C5 C6 N2 125.7(3) . . ?
C5 C6 C7 126.1(3) . . ?
N2 C6 C7 108.2(3) . . ?
C8 C7 C6 108.6(3) . . ?
C8 C7 H8 125.7 . . ?
C6 C7 H8 125.7 . . ?
C7 C8 C9 108.2(3) . . ?
C7 C8 H9 125.9 . . ?
C9 C8 H9 125.9 . . ?
C10 C9 N2 123.4(3) . . ?
C10 C9 C8 127.7(3) . . ?
N2 C9 C8 108.7(3) . . ?
C11 C10 C9 122.9(3) . . ?
C11 C10 C29 117.1(3) . . ?
C9 C10 C29 119.8(3) . . ?
C10 C11 N3 124.3(3) . . ?
C10 C11 C12 127.1(3) . . ?
N3 C11 C12 108.4(3) . . ?
C13 C12 C11 108.1(3) . . ?
C13 C12 H13 126.0 . . ?
C11 C12 H13 126.0 . . ?
C12 C13 C14 108.5(3) . . ?
C12 C13 H14 125.8 . . ?
C14 C13 H14 125.8 . . ?
C15 C14 N3 126.6(3) . . ?
C15 C14 C13 125.3(3) . . ?
N3 C14 C13 108.1(3) . . ?
C16 C15 C14 122.4(3) . . ?
C16 C15 C36 118.5(3) . . ?
C14 C15 C36 118.8(3) . . ?
N4 C16 C15 121.4(3) . . ?
N4 C16 C17 107.3(3) . . ?
C15 C16 C17 130.8(3) . . ?
C18 C17 C16 108.4(3) . . ?
C18 C17 H18 125.8 . . ?
C16 C17 H18 125.8 . . ?
C17 C18 C19 107.2(3) . . ?
C17 C18 H19 126.4 . . ?
C19 C18 H19 126.4 . . ?
C21 C20 C25 120.7(4) . . ?
C21 C20 C5 119.6(3) . . ?
C25 C20 C5 119.7(4) . . ?
C22 C21 C20 118.6(4) . . ?
C22 C21 C26 120.4(4) . . ?
C20 C21 C26 121.0(3) . . ?
C23 C22 C21 121.7(4) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C24 C23 C22 118.3(4) . . ?
C24 C23 C27 120.6(4) . . ?
C22 C23 C27 121.1(5) . . ?
C23 C24 C25 122.0(4) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 H24 119.0 . . ?
C24 C25 C20 118.6(4) . . ?
C24 C25 C28 120.2(4) . . ?
C20 C25 C28 121.2(4) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C41 C36 C37 120.6(4) . . ?
C41 C36 C15 119.4(3) . . ?
C37 C36 C15 119.9(3) . . ?
C40 C41 C36 119.1(4) . . ?
C40 C41 C44 119.9(4) . . ?
C36 C41 C44 121.0(4) . . ?
C41 C40 C39 121.6(4) . . ?
C41 C40 H31 119.2 . . ?
C39 C40 H31 119.2 . . ?
C38 C39 C40 118.0(4) . . ?
C38 C39 C43 121.1(5) . . ?
C40 C39 C43 120.9(5) . . ?
C39 C38 C37 122.2(4) . . ?
C39 C38 H33 118.9 . . ?
C37 C38 H33 118.9 . . ?
C38 C37 C36 118.4(4) . . ?
C38 C37 C42 119.9(4) . . ?
C36 C37 C42 121.7(4) . . ?
C41 C44 H35A 109.5 . . ?
C41 C44 H35B 109.5 . . ?
H35A C44 H35B 109.5 . . ?
C41 C44 H35C 109.5 . . ?
H35A C44 H35C 109.5 . . ?
H35B C44 H35C 109.5 . . ?
C39 C43 H36A 109.5 . . ?
C39 C43 H36B 109.5 . . ?
H36A C43 H36B 109.5 . . ?
C39 C43 H36C 109.5 . . ?
H36A C43 H36C 109.5 . . ?
H36B C43 H36C 109.5 . . ?
C37 C42 H37A 109.5 . . ?
C37 C42 H37B 109.5 . . ?
H37A C42 H37B 109.5 . . ?
C37 C42 H37C 109.5 . . ?
H37A C42 H37C 109.5 . . ?
H37B C42 H37C 109.5 . . ?
C30 C29 C34 117.7(3) . . ?
C30 C29 C10 120.9(3) . . ?
C34 C29 C10 121.3(3) . . ?
C31 C30 C29 121.0(3) . . ?
C31 C30 H39 119.5 . . ?
C29 C30 H39 119.5 . . ?
C30 C31 C32 120.4(3) . . ?
C30 C31 H40 119.8 . . ?
C32 C31 H40 119.8 . . ?
O1 C32 C33 124.7(3) . . ?
O1 C32 C31 115.7(3) . . ?
C33 C32 C31 119.6(3) . . ?
C32 C33 C34 119.3(3) . . ?
C32 C33 H42 120.3 . . ?
C34 C33 H42 120.3 . . ?
C29 C34 C33 121.9(3) . . ?
C29 C34 H43 119.1 . . ?
C33 C34 H43 119.1 . . ?
O1 C35 H44A 109.5 . . ?
O1 C35 H44B 109.5 . . ?
H44A C35 H44B 109.5 . . ?
O1 C35 H44C 109.5 . . ?
H44A C35 H44C 109.5 . . ?
H44B C35 H44C 109.5 . . ?
C46 C45 C50 120.0 . . ?
C46 C45 C51 106.6(11) . . ?
C50 C45 C51 132.3(11) . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 C48 120.0 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C47 C48 C49 120.0 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C50 C49 C48 120.0 . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C49 C50 C45 120.0 . . ?
C49 C50 H50 120.0 . . ?
C45 C50 H50 120.0 . . ?
C45 C51 H51A 109.5 . . ?
C45 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C45 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C1 N1 C4 108.1(3) . . ?
C1 N1 Ta1 119.6(2) . . ?
C4 N1 Ta1 131.3(2) . . ?
C9 N2 C6 106.4(3) . . ?
C9 N2 Ta1 123.5(2) . . ?
C6 N2 Ta1 124.7(2) . . ?
C11 N3 C14 106.9(3) . . ?
C11 N3 Ta1 123.5(2) . . ?
C14 N3 Ta1 125.0(2) . . ?
C19 N4 C16 107.9(3) . . ?
C19 N4 Ta1 119.7(2) . . ?
C16 N4 Ta1 131.3(2) . . ?
C32 O1 C35 117.4(3) . . ?
N1 Ta1 N4 70.98(11) . . ?
N1 Ta1 N3 128.11(11) . . ?
N4 Ta1 N3 81.45(11) . . ?
N1 Ta1 N2 81.55(11) . . ?
N4 Ta1 N2 127.66(11) . . ?
N3 Ta1 N2 82.01(11) . . ?
N1 Ta1 Cl2 85.92(8) . . ?
N4 Ta1 Cl2 134.40(8) . . ?
N3 Ta1 Cl2 140.50(8) . . ?
N2 Ta1 Cl2 84.62(8) . . ?
N1 Ta1 Cl1 135.12(8) . . ?
N4 Ta1 Cl1 86.21(8) . . ?
N3 Ta1 Cl1 83.42(8) . . ?
N2 Ta1 Cl1 140.04(8) . . ?
Cl2 Ta1 Cl1 83.45(3) . . ?

_refine_diff_density_max         1.443
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.095


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Hexane/toluene'
_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive'
