# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_CH-5
_database_code_depnum_ccdc_archive 'CCDC 850308'
_audit_update_record             
;
2011-10-25 deposited with the CCDC.
2016-05-03 downloaded from the CCDC.
;
#TrackingRef 'IPrTaCl5.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            IPrTaCl5
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H36 Cl5 N2 Ta1'
_chemical_formula_sum            'C27 H36 Cl5 N2 Ta'
_chemical_formula_weight         746.78
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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'

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

_cell_length_a                   10.4051(18)
_cell_length_b                   17.875(3)
_cell_length_c                   17.596(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.341(2)
_cell_angle_gamma                90.00
_cell_volume                     3170.7(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1480
_exptl_absorpt_coefficient_mu    3.906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4418
_exptl_absorpt_correction_T_max  0.5088
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_special_details           ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker apex II'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22657
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.65
_diffrn_reflns_theta_max         25.50
_reflns_number_total             5840
_reflns_number_gt                4458
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
calc w=1/[σ²(Fo²)+(0.0569P)²+0.8437P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5840
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0377
_refine_ls_wR_factor_ref         0.1053
_refine_ls_wR_factor_gt          0.0980
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.004
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ta1 Ta 0.47474(2) 0.808554(12) 0.198319(14) 0.04467(11) Uani 1 1 d . . .
Cl1 Cl 0.38126(19) 0.91404(9) 0.13248(10) 0.0730(5) Uani 1 1 d . . .
Cl2 Cl 0.55498(18) 0.88425(9) 0.30956(10) 0.0719(5) Uani 1 1 d . . .
Cl3 Cl 0.27500(18) 0.77961(11) 0.22784(11) 0.0724(5) Uani 1 1 d . . .
Cl4 Cl 0.66084(18) 0.82478(11) 0.14920(12) 0.0768(5) Uani 1 1 d . . .
Cl5 Cl 0.57296(19) 0.70588(8) 0.26815(10) 0.0652(5) Uani 1 1 d . . .
N1 N 0.4018(4) 0.6578(2) 0.0775(3) 0.0419(11) Uani 1 1 d . . .
N2 N 0.3212(4) 0.7558(2) 0.0139(2) 0.0401(10) Uani 1 1 d . . .
C1 C 0.4684(6) 0.5981(3) 0.1300(3) 0.0468(14) Uani 1 1 d . . .
C2 C 0.5973(6) 0.5813(3) 0.1293(4) 0.0570(16) Uani 1 1 d . . .
C3 C 0.6480(8) 0.5163(5) 0.1694(5) 0.086(3) Uani 1 1 d . . .
H3 H 0.7348 0.5026 0.1708 0.103 Uiso 1 1 calc R . .
C4 C 0.5778(12) 0.4727(5) 0.2057(5) 0.103(3) Uani 1 1 d . . .
H4 H 0.6151 0.4291 0.2306 0.124 Uiso 1 1 calc R . .
C5 C 0.4490(11) 0.4926(4) 0.2063(4) 0.092(3) Uani 1 1 d . . .
H5 H 0.4009 0.4619 0.2319 0.111 Uiso 1 1 calc R . .
C6 C 0.3906(7) 0.5573(3) 0.1696(4) 0.0626(18) Uani 1 1 d . . .
C7 C 0.2806(5) 0.8297(3) -0.0196(3) 0.0431(13) Uani 1 1 d . . .
C8 C 0.3634(6) 0.8655(3) -0.0585(3) 0.0501(14) Uani 1 1 d . . .
C9 C 0.3189(7) 0.9326(4) -0.0952(4) 0.0646(18) Uani 1 1 d . . .
H9 H 0.3727 0.9589 -0.1210 0.078 Uiso 1 1 calc R . .
C10 C 0.1980(8) 0.9608(4) -0.0941(4) 0.073(2) Uani 1 1 d . . .
H10 H 0.1697 1.0057 -0.1194 0.088 Uiso 1 1 calc R . .
C11 C 0.1170(6) 0.9231(4) -0.0557(4) 0.0651(18) Uani 1 1 d . . .
H11 H 0.0350 0.9433 -0.0550 0.078 Uiso 1 1 calc R . .
C12 C 0.1556(6) 0.8553(3) -0.0180(3) 0.0511(15) Uani 1 1 d . . .
C13 C 0.3388(6) 0.6361(3) 0.0029(4) 0.0580(16) Uani 1 1 d . . .
H13 H 0.3328 0.5875 -0.0165 0.070 Uiso 1 1 calc R . .
C14 C 0.2881(6) 0.6965(3) -0.0364(4) 0.0553(16) Uani 1 1 d . . .
H14 H 0.2392 0.6984 -0.0883 0.066 Uiso 1 1 calc R . .
C15 C 0.3924(5) 0.7335(3) 0.0855(3) 0.0355(11) Uani 1 1 d . . .
C16 C 0.2513(8) 0.5782(4) 0.1690(5) 0.086(2) Uani 1 1 d . . .
H16 H 0.2370 0.6294 0.1487 0.103 Uiso 1 1 calc R . .
C17 C 0.2270(11) 0.5785(6) 0.2517(6) 0.135(4) Uani 1 1 d . . .
H17c H 0.2904 0.6108 0.2851 0.203 Uiso 1 1 calc R . .
H17a H 0.2366 0.5287 0.2726 0.203 Uiso 1 1 calc R . .
H17b H 0.1390 0.5963 0.2490 0.203 Uiso 1 1 calc R . .
C27 C -0.0452(7) 0.7730(5) -0.0382(5) 0.096(3) Uani 1 1 d . . .
H27a H -0.0062 0.7407 -0.0699 0.144 Uiso 1 1 calc R . .
H27c H -0.1003 0.8094 -0.0710 0.144 Uiso 1 1 calc R . .
H27b H -0.0981 0.7439 -0.0115 0.144 Uiso 1 1 calc R . .
C18 C 0.1497(8) 0.5281(6) 0.1138(6) 0.131(4) Uani 1 1 d . . .
H18b H 0.1654 0.5292 0.0623 0.197 Uiso 1 1 calc R . .
H18c H 0.0617 0.5460 0.1113 0.197 Uiso 1 1 calc R . .
H18a H 0.1583 0.4777 0.1332 0.197 Uiso 1 1 calc R . .
C19 C 0.6784(6) 0.6278(4) 0.0856(4) 0.070(2) Uani 1 1 d . . .
H19 H 0.6314 0.6752 0.0708 0.083 Uiso 1 1 calc R . .
C20 C 0.6897(10) 0.5890(5) 0.0104(6) 0.129(4) Uani 1 1 d . . .
H20a H 0.6026 0.5803 -0.0225 0.193 Uiso 1 1 calc R . .
H20b H 0.7348 0.5420 0.0232 0.193 Uiso 1 1 calc R . .
H20c H 0.7389 0.6201 -0.0167 0.193 Uiso 1 1 calc R . .
C21 C 0.8172(7) 0.6465(6) 0.1388(6) 0.130(4) Uani 1 1 d . . .
H21c H 0.8656 0.6762 0.1100 0.194 Uiso 1 1 calc R . .
H21a H 0.8646 0.6009 0.1554 0.194 Uiso 1 1 calc R . .
H21b H 0.8072 0.6738 0.1840 0.194 Uiso 1 1 calc R . .
C22 C 0.4972(6) 0.8340(4) -0.0629(4) 0.0617(17) Uani 1 1 d . . .
H22 H 0.5227 0.7958 -0.0220 0.074 Uiso 1 1 calc R . .
C23 C 0.6067(7) 0.8944(4) -0.0477(5) 0.094(3) Uani 1 1 d . . .
H23b H 0.6141 0.9164 0.0030 0.141 Uiso 1 1 calc R . .
H23c H 0.5843 0.9324 -0.0873 0.141 Uiso 1 1 calc R . .
H23a H 0.6898 0.8719 -0.0493 0.141 Uiso 1 1 calc R . .
C24 C 0.4877(9) 0.7955(5) -0.1433(6) 0.108(3) Uani 1 1 d . . .
H24a H 0.4199 0.7578 -0.1520 0.162 Uiso 1 1 calc R . .
H24b H 0.5713 0.7728 -0.1433 0.162 Uiso 1 1 calc R . .
H24c H 0.4660 0.8321 -0.1844 0.162 Uiso 1 1 calc R . .
C25 C 0.0633(6) 0.8125(4) 0.0215(4) 0.0610(17) Uani 1 1 d . . .
H25 H 0.1162 0.7742 0.0551 0.073 Uiso 1 1 calc R . .
C26 C 0.0014(7) 0.8631(5) 0.0741(5) 0.089(2) Uani 1 1 d . . .
H26a H -0.0542 0.8336 0.0985 0.133 Uiso 1 1 calc R . .
H26c H -0.0508 0.9015 0.0426 0.133 Uiso 1 1 calc R . .
H26b H 0.0707 0.8858 0.1137 0.133 Uiso 1 1 calc R . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ta1 Cl1 2.2989(16) . ?
Ta1 Cl2 2.3557(16) . ?
Ta1 Cl3 2.3220(18) . ?
Ta1 Cl4 2.3259(19) . ?
Ta1 Cl5 2.3023(15) . ?
Ta1 C15 2.373(5) . ?
N1 C1 1.467(7) . ?
N1 C13 1.369(7) . ?
N1 C15 1.367(7) . ?
N2 C7 1.465(7) . ?
N2 C14 1.369(7) . ?
N2 C15 1.354(6) . ?
C1 C2 1.377(8) . ?
C1 C6 1.399(8) . ?
C2 C3 1.394(9) . ?
C2 C19 1.522(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.334(12) . ?
C4 H4 0.9300 . ?
C4 C5 1.389(12) . ?
C5 H5 0.9300 . ?
C5 C6 1.389(10) . ?
C6 C16 1.495(10) . ?
C7 C8 1.383(8) . ?
C7 C12 1.385(8) . ?
C8 C9 1.388(8) . ?
C8 C22 1.520(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.360(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.380(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.391(9) . ?
C12 C25 1.524(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.320(8) . ?
C14 H14 0.9300 . ?
C16 H16 0.9800 . ?
C16 C17 1.537(10) . ?
C16 C18 1.534(11) . ?
C17 H17c 0.9600 . ?
C17 H17a 0.9600 . ?
C17 H17b 0.9600 . ?
C27 H27a 0.9600 . ?
C27 H27c 0.9600 . ?
C27 H27b 0.9600 . ?
C27 C25 1.513(9) . ?
C18 H18b 0.9600 . ?
C18 H18c 0.9600 . ?
C18 H18a 0.9600 . ?
C19 H19 0.9800 . ?
C19 C20 1.525(10) . ?
C19 C21 1.550(10) . ?
C20 H20a 0.9600 . ?
C20 H20b 0.9600 . ?
C20 H20c 0.9600 . ?
C21 H21c 0.9600 . ?
C21 H21a 0.9600 . ?
C21 H21b 0.9600 . ?
C22 H22 0.9800 . ?
C22 C23 1.544(9) . ?
C22 C24 1.555(10) . ?
C23 H23b 0.9600 . ?
C23 H23c 0.9600 . ?
C23 H23a 0.9600 . ?
C24 H24a 0.9600 . ?
C24 H24b 0.9600 . ?
C24 H24c 0.9600 . ?
C25 H25 0.9800 . ?
C25 C26 1.545(9) . ?
C26 H26a 0.9600 . ?
C26 H26c 0.9600 . ?
C26 H26b 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ta1 Cl2 88.07(6) . . ?
Cl1 Ta1 Cl3 90.29(7) . . ?
Cl1 Ta1 Cl4 89.87(7) . . ?
Cl1 Ta1 Cl5 177.75(6) . . ?
Cl1 Ta1 C15 91.26(12) . . ?
Cl2 Ta1 C15 179.32(12) . . ?
Cl3 Ta1 Cl2 95.44(7) . . ?
Cl3 Ta1 Cl4 169.93(6) . . ?
Cl3 Ta1 C15 84.48(12) . . ?
Cl4 Ta1 Cl2 94.63(7) . . ?
Cl4 Ta1 C15 85.45(13) . . ?
Cl5 Ta1 Cl2 89.73(6) . . ?
Cl5 Ta1 Cl3 90.38(7) . . ?
Cl5 Ta1 Cl4 89.85(7) . . ?
Cl5 Ta1 C15 90.95(12) . . ?
N1 C13 H13 126.1 . . ?
N1 C15 Ta1 128.7(3) . . ?
N2 C14 H14 126.5 . . ?
N2 C15 Ta1 127.8(3) . . ?
N2 C15 N1 103.4(4) . . ?
C1 C2 C3 115.2(7) . . ?
C1 C2 C19 123.2(6) . . ?
C1 C6 C16 123.1(6) . . ?
C2 C1 N1 117.6(5) . . ?
C2 C1 C6 125.1(5) . . ?
C2 C3 H3 118.5 . . ?
C2 C19 H19 107.7 . . ?
C2 C19 C21 111.3(7) . . ?
C3 C2 C19 121.5(7) . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 119.9(7) . . ?
C4 C3 C2 123.1(8) . . ?
C4 C3 H3 118.5 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.4(8) . . ?
C5 C4 H4 120.0 . . ?
C5 C6 C1 115.2(7) . . ?
C5 C6 C16 121.6(7) . . ?
C6 C1 N1 116.9(5) . . ?
C6 C5 H5 119.3 . . ?
C6 C16 H16 107.2 . . ?
C6 C16 C17 112.3(8) . . ?
C6 C16 C18 112.0(6) . . ?
C7 C8 C9 116.9(6) . . ?
C7 C8 C22 123.0(5) . . ?
C7 C12 C11 116.1(6) . . ?
C7 C12 C25 123.0(5) . . ?
C8 C7 N2 117.6(5) . . ?
C8 C9 H9 119.4 . . ?
C8 C22 H22 107.8 . . ?
C8 C22 C23 112.2(6) . . ?
C8 C22 C24 110.9(6) . . ?
C9 C8 C22 120.1(6) . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.3(6) . . ?
C10 C9 C8 121.2(6) . . ?
C10 C9 H9 119.4 . . ?
C10 C11 H11 119.3 . . ?
C10 C11 C12 121.3(6) . . ?
C11 C10 H10 119.8 . . ?
C11 C12 C25 120.9(6) . . ?
C12 C7 N2 117.9(5) . . ?
C12 C7 C8 124.1(5) . . ?
C12 C11 H11 119.3 . . ?
C12 C25 H25 107.7 . . ?
C12 C25 C26 112.5(6) . . ?
C13 N1 C1 115.9(4) . . ?
C13 N1 C15 110.5(4) . . ?
C13 C14 N2 106.9(5) . . ?
C13 C14 H14 126.5 . . ?
C14 N2 C7 115.9(5) . . ?
C14 C13 N1 107.7(5) . . ?
C14 C13 H13 126.1 . . ?
C15 N1 C1 133.6(4) . . ?
C15 N2 C7 132.6(4) . . ?
C15 N2 C14 111.4(5) . . ?
C16 C17 H17c 109.5 . . ?
C16 C17 H17a 109.5 . . ?
C16 C17 H17b 109.5 . . ?
C16 C18 H18b 109.5 . . ?
C16 C18 H18c 109.5 . . ?
C16 C18 H18a 109.5 . . ?
C17 C16 H16 107.2 . . ?
C17 C16 C18 110.7(7) . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?
H17a C17 H17b 109.5 . . ?
C27 C25 C12 111.4(6) . . ?
C27 C25 H25 107.7 . . ?
C27 C25 C26 109.8(6) . . ?
H27a C27 H27c 109.5 . . ?
H27a C27 H27b 109.5 . . ?
H27c C27 H27b 109.5 . . ?
C18 C16 H16 107.2 . . ?
H18b C18 H18c 109.5 . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 H18a 109.5 . . ?
C19 C20 H20a 109.5 . . ?
C19 C20 H20b 109.5 . . ?
C19 C20 H20c 109.5 . . ?
C19 C21 H21c 109.5 . . ?
C19 C21 H21a 109.5 . . ?
C19 C21 H21b 109.5 . . ?
C20 C19 C2 111.2(6) . . ?
C20 C19 H19 107.7 . . ?
C20 C19 C21 111.2(7) . . ?
H20a C20 H20b 109.5 . . ?
H20a C20 H20c 109.5 . . ?
H20b C20 H20c 109.5 . . ?
C21 C19 H19 107.7 . . ?
H21c C21 H21a 109.5 . . ?
H21c C21 H21b 109.5 . . ?
H21a C21 H21b 109.5 . . ?
C22 C23 H23b 109.5 . . ?
C22 C23 H23c 109.5 . . ?
C22 C23 H23a 109.5 . . ?
C22 C24 H24a 109.5 . . ?
C22 C24 H24b 109.5 . . ?
C22 C24 H24c 109.5 . . ?
C23 C22 H22 107.8 . . ?
C23 C22 C24 110.1(6) . . ?
H23b C23 H23c 109.5 . . ?
H23b C23 H23a 109.5 . . ?
H23c C23 H23a 109.5 . . ?
C24 C22 H22 107.8 . . ?
H24a C24 H24b 109.5 . . ?
H24a C24 H24c 109.5 . . ?
H24b C24 H24c 109.5 . . ?
C25 C27 H27a 109.5 . . ?
C25 C27 H27c 109.5 . . ?
C25 C27 H27b 109.5 . . ?
C25 C26 H26a 109.5 . . ?
C25 C26 H26c 109.5 . . ?
C25 C26 H26b 109.5 . . ?
C26 C25 H25 107.7 . . ?
H26a C26 H26c 109.5 . . ?
H26a C26 H26b 109.5 . . ?
H26c C26 H26b 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         2.719
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.104

####################################################################### 
# 
# 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_t
_database_code_depnum_ccdc_archive 'CCDC 1413429'
_audit_update_record             
;
2015-07-17 deposited with the CCDC.
2016-05-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H48 Cl4 N4 Nb, Cl6 Nb, 4(C H2 Cl2)'
_chemical_formula_sum            'C46 H56 Cl18 N4 Nb2'
_chemical_formula_weight         1488.87

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nb Nb -2.0727 0.6215 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.8499(10)
_cell_length_b                   15.0205(10)
_cell_length_c                   16.9789(11)
_cell_angle_alpha                66.765(3)
_cell_angle_beta                 86.819(4)
_cell_angle_gamma                71.851(3)
_cell_volume                     3075.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9578
_cell_measurement_theta_min      2.748
_cell_measurement_theta_max      27.827

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1496
_exptl_absorpt_coefficient_mu    1.191
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.750
_exptl_absorpt_correction_T_max  0.779
_exptl_absorpt_process_details   'SADABS, v2.10 (Sheldrick, G.M., 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex-II CCD diffractometer'
_diffrn_measurement_method       'Thin slice φ & ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            47265
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.55
_diffrn_reflns_theta_max         27.88
_reflns_number_total             14275
_reflns_number_gt                11414
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0255P)²+18.5287P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         14275
_refine_ls_number_parameters     671
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0600
_refine_ls_wR_factor_ref         0.1417
_refine_ls_wR_factor_gt          0.1252
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.071
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nb1 Nb 0.21948(3) 1.01788(3) 0.22741(2) 0.01935(9) Uani 1 1 d . . .
Nb2 Nb 0.0000 0.5000 0.5000 0.02794(13) Uani 1 2 d S . .
Nb3 Nb 0.5000 0.5000 0.0000 0.04230(19) Uani 1 2 d S . .
N1 N 0.2098(3) 0.7884(2) 0.2490(2) 0.0186(6) Uani 1 1 d . . .
N2 N 0.2102(3) 0.7903(2) 0.3746(2) 0.0215(7) Uani 1 1 d . . .
N3 N 0.1733(3) 1.2711(2) 0.1665(2) 0.0242(7) Uani 1 1 d . . .
N4 N 0.3289(3) 1.2040(3) 0.1464(3) 0.0281(8) Uani 1 1 d . . .
Cl2 Cl 0.15390(10) 1.07000(9) 0.08849(7) 0.0338(3) Uani 1 1 d . B .
Cl4 Cl 0.05672(9) 1.06315(8) 0.26825(8) 0.0368(3) Uani 1 1 d . B .
Cl5 Cl 0.34757(11) 0.54110(10) 0.06392(11) 0.0504(4) Uani 1 1 d . . .
Cl6 Cl 0.43952(12) 0.65843(9) -0.11838(10) 0.0499(4) Uani 1 1 d . . .
Cl7 Cl 0.57115(13) 0.57589(11) 0.06817(11) 0.0538(4) Uani 1 1 d . . .
Cl8 Cl 0.14274(11) 0.45098(13) 0.42912(9) 0.0493(3) Uani 1 1 d . . .
Cl9 Cl -0.05384(13) 0.65827(10) 0.38364(8) 0.0522(4) Uani 1 1 d . . .
Cl10 Cl 0.09022(9) 0.56504(9) 0.56621(7) 0.0318(2) Uani 1 1 d . . .
Cl13 Cl 0.3580(2) 0.4079(2) 0.31007(19) 0.1059(9) Uani 1 1 d . . .
Cl14 Cl 0.51185(15) 0.47824(13) 0.34970(11) 0.0666(5) Uani 1 1 d . . .
Cl15 Cl 0.36011(11) 0.42305(12) 0.55662(10) 0.0516(3) Uani 1 1 d . . .
Cl16 Cl 0.38948(12) 0.25013(13) 0.72106(10) 0.0594(4) Uani 1 1 d . . .
Cl17 Cl -0.13276(15) 0.65968(15) 0.16815(11) 0.0742(6) Uani 1 1 d . . .
Cl18 Cl 0.08908(12) 0.59410(12) 0.17796(9) 0.0482(3) Uani 1 1 d . . .
C1 C 0.2032(3) 0.8121(3) 0.1578(2) 0.0188(7) Uani 1 1 d . B .
C2 C 0.2916(3) 0.7806(3) 0.1195(2) 0.0195(8) Uani 1 1 d . . .
C3 C 0.2816(3) 0.7948(3) 0.0338(3) 0.0223(8) Uani 1 1 d . B .
H3A H 0.3398 0.7758 0.0065 0.027 Uiso 1 1 calc R . .
C4 C 0.1867(4) 0.8369(3) -0.0120(3) 0.0274(9) Uani 1 1 d . . .
C5 C 0.1014(3) 0.8655(3) 0.0294(3) 0.0274(9) Uani 1 1 d . B .
H5A H 0.0378 0.8939 -0.0008 0.033 Uiso 1 1 calc R . .
C6 C 0.1069(3) 0.8535(3) 0.1145(3) 0.0233(8) Uani 1 1 d . . .
C7 C 0.3951(3) 0.7260(3) 0.1687(3) 0.0293(9) Uani 1 1 d . B .
H7A H 0.3893 0.7223 0.2264 0.044 Uiso 1 1 calc R . .
H7B H 0.4415 0.7628 0.1410 0.044 Uiso 1 1 calc R . .
H7C H 0.4203 0.6582 0.1699 0.044 Uiso 1 1 calc R . .
C8 C 0.1787(4) 0.8452(4) -0.1026(3) 0.0395(12) Uani 1 1 d . B .
H8A H 0.1087 0.8761 -0.1249 0.059 Uiso 1 1 calc R . .
H8B H 0.2042 0.7783 -0.1032 0.059 Uiso 1 1 calc R . .
H8C H 0.2182 0.8866 -0.1375 0.059 Uiso 1 1 calc R . .
C9 C 0.0118(3) 0.8802(4) 0.1593(3) 0.0308(10) Uani 1 1 d . B .
H9A H -0.0469 0.9080 0.1194 0.046 Uiso 1 1 calc R . .
H9B H 0.0144 0.9299 0.1807 0.046 Uiso 1 1 calc R . .
H9C H 0.0073 0.8199 0.2063 0.046 Uiso 1 1 calc R . .
C10 C 0.2101(3) 0.8507(3) 0.2896(2) 0.0173(7) Uani 1 1 d . B .
C11 C 0.2106(4) 0.6925(3) 0.3074(3) 0.0266(9) Uani 1 1 d . B .
H11A H 0.2108 0.6378 0.2945 0.032 Uiso 1 1 calc R . .
C12 C 0.2110(4) 0.6935(3) 0.3859(3) 0.0276(9) Uani 1 1 d . B .
H12A H 0.2117 0.6397 0.4378 0.033 Uiso 1 1 calc R . .
C13 C 0.2114(3) 0.8155(3) 0.4489(2) 0.0207(8) Uani 1 1 d . B .
C14 C 0.1197(3) 0.8518(3) 0.4803(3) 0.0208(8) Uani 1 1 d . . .
C15 C 0.1240(3) 0.8741(3) 0.5521(3) 0.0243(8) Uani 1 1 d . B .
H15A H 0.0636 0.8999 0.5739 0.029 Uiso 1 1 calc R . .
C16 C 0.2167(4) 0.8586(3) 0.5921(3) 0.0292(9) Uani 1 1 d . . .
C17 C 0.3058(4) 0.8188(4) 0.5595(3) 0.0308(10) Uani 1 1 d . B .
H17A H 0.3679 0.8075 0.5862 0.037 Uiso 1 1 calc R . .
C18 C 0.3058(3) 0.7951(3) 0.4878(3) 0.0264(9) Uani 1 1 d . . .
C19 C 0.0192(3) 0.8603(3) 0.4435(3) 0.0270(9) Uani 1 1 d . B .
H19A H 0.0301 0.8415 0.3950 0.040 Uiso 1 1 calc R . .
H19B H -0.0253 0.9293 0.4254 0.040 Uiso 1 1 calc R . .
H19C H -0.0113 0.8154 0.4865 0.040 Uiso 1 1 calc R . .
C20 C 0.2181(4) 0.8799(4) 0.6717(3) 0.0414(12) Uani 1 1 d . B .
H20A H 0.2874 0.8650 0.6912 0.062 Uiso 1 1 calc R . .
H20B H 0.1863 0.8378 0.7160 0.062 Uiso 1 1 calc R . .
H20C H 0.1817 0.9505 0.6586 0.062 Uiso 1 1 calc R . .
C21 C 0.4035(4) 0.7493(4) 0.4548(3) 0.0403(12) Uani 1 1 d . B .
H21A H 0.3884 0.7377 0.4058 0.060 Uiso 1 1 calc R . .
H21B H 0.4416 0.6856 0.4992 0.060 Uiso 1 1 calc R . .
H21C H 0.4430 0.7953 0.4384 0.060 Uiso 1 1 calc R . .
C22 C 0.0689(3) 1.2941(3) 0.1884(3) 0.0212(8) Uani 1 1 d . B .
C23 C -0.0082(4) 1.3325(3) 0.1234(3) 0.0347(11) Uani 1 1 d . . .
C24 C -0.1081(4) 1.3623(4) 0.1443(4) 0.0476(15) Uani 1 1 d . B .
H24A H -0.1609 1.3885 0.1018 0.057 Uiso 1 1 calc R . .
C25 C -0.1311(4) 1.3540(4) 0.2268(4) 0.0437(13) Uani 1 1 d . . .
C26 C -0.0523(4) 1.3161(3) 0.2893(3) 0.0337(11) Uani 1 1 d . B .
H26A H -0.0676 1.3103 0.3448 0.040 Uiso 1 1 calc R . .
C27 C 0.0493(3) 1.2864(3) 0.2717(3) 0.0244(8) Uani 1 1 d . . .
C28 C 0.0151(6) 1.3442(5) 0.0324(4) 0.066(2) Uani 1 1 d . B .
H28A H -0.0475 1.3717 -0.0030 0.099 Uiso 1 1 calc R . .
H28B H 0.0526 1.2787 0.0322 0.099 Uiso 1 1 calc R . .
H28C H 0.0550 1.3896 0.0101 0.099 Uiso 1 1 calc R . .
C29 C -0.2396(5) 1.3901(5) 0.2487(6) 0.077(3) Uani 1 1 d . B .
H29A H -0.2852 1.4134 0.1990 0.115 Uiso 1 1 calc R . .
H29B H -0.2478 1.4450 0.2665 0.115 Uiso 1 1 calc R . .
H29C H -0.2548 1.3347 0.2945 0.115 Uiso 1 1 calc R . .
C30 C 0.1325(5) 1.2510(5) 0.3403(3) 0.0479(15) Uani 1 1 d . B .
H30A H 0.1031 1.2510 0.3929 0.072 Uiso 1 1 calc R . .
H30B H 0.1729 1.2962 0.3228 0.072 Uiso 1 1 calc R . .
H30C H 0.1749 1.1831 0.3492 0.072 Uiso 1 1 calc R . .
C31 C 0.2171(4) 1.3485(4) 0.1360(4) 0.0450(14) Uani 1 1 d . B .
H31A H 0.1855 1.4168 0.1265 0.054 Uiso 1 1 calc R . .
C32 C 0.3129(5) 1.3066(4) 0.1232(4) 0.0489(16) Uani 1 1 d . B .
H32A H 0.3607 1.3405 0.1023 0.059 Uiso 1 1 calc R . .
C33 C 0.2422(3) 1.1799(3) 0.1740(2) 0.0172(7) Uani 1 1 d . B .
C34 C 0.4281(3) 1.1379(3) 0.1422(3) 0.0264(9) Uani 1 1 d . B .
C35 C 0.4999(4) 1.0984(4) 0.2115(3) 0.0305(10) Uani 1 1 d . . .
C36 C 0.5951(4) 1.0357(4) 0.2051(3) 0.0338(10) Uani 1 1 d . B .
H36A H 0.6438 1.0064 0.2513 0.041 Uiso 1 1 calc R . .
C37 C 0.6204(4) 1.0151(4) 0.1323(3) 0.0313(10) Uani 1 1 d . . .
C38 C 0.5480(3) 1.0618(3) 0.0630(3) 0.0268(9) Uani 1 1 d . B .
H38A H 0.5649 1.0511 0.0129 0.032 Uiso 1 1 calc R . .
C39 C 0.4514(3) 1.1238(3) 0.0660(3) 0.0246(8) Uani 1 1 d . . .
C40 C 0.4786(5) 1.1241(5) 0.2891(4) 0.0438(13) Uani 1 1 d . B .
H40A H 0.5376 1.0891 0.3293 0.066 Uiso 1 1 calc R . .
H40B H 0.4219 1.1032 0.3157 0.066 Uiso 1 1 calc R . .
H40C H 0.4626 1.1965 0.2718 0.066 Uiso 1 1 calc R . .
C41 C 0.7248(4) 0.9455(4) 0.1288(4) 0.0403(12) Uani 1 1 d . B .
H41A H 0.7290 0.9394 0.0745 0.060 Uiso 1 1 calc R . .
H41B H 0.7358 0.8793 0.1744 0.060 Uiso 1 1 calc R . .
H41C H 0.7758 0.9736 0.1355 0.060 Uiso 1 1 calc R . .
C42 C 0.3737(4) 1.1741(3) -0.0099(3) 0.0325(10) Uani 1 1 d . B .
H42A H 0.4028 1.1557 -0.0561 0.049 Uiso 1 1 calc R . .
H42B H 0.3539 1.2469 -0.0283 0.049 Uiso 1 1 calc R . .
H42C H 0.3150 1.1518 0.0063 0.049 Uiso 1 1 calc R . .
C43 C 0.3369(7) 0.1865(7) 0.5391(6) 0.081(2) Uani 1 1 d U . .
H43A H 0.3095 0.2565 0.4978 0.097 Uiso 1 1 calc R A 1
H43B H 0.3702 0.1834 0.5893 0.097 Uiso 1 1 calc R A 1
C44 C 0.4755(6) 0.4236(5) 0.2871(5) 0.0636(19) Uani 1 1 d . . .
H44A H 0.4735 0.4670 0.2267 0.076 Uiso 1 1 calc R . .
H44B H 0.5257 0.3577 0.2975 0.076 Uiso 1 1 calc R . .
C45 C 0.3137(5) 0.3728(5) 0.6581(4) 0.0543(15) Uani 1 1 d . . .
H45A H 0.3102 0.4170 0.6879 0.065 Uiso 1 1 calc R . .
H45B H 0.2452 0.3721 0.6501 0.065 Uiso 1 1 calc R . .
C46 C -0.0206(5) 0.5599(4) 0.2113(3) 0.0446(13) Uani 1 1 d . . .
H46A H -0.0202 0.5047 0.1950 0.054 Uiso 1 1 calc R . .
H46B H -0.0189 0.5345 0.2735 0.054 Uiso 1 1 calc R . .
Cl1 Cl 0.3708(7) 0.9372(7) 0.1888(5) 0.0242(13) Uani 0.48(3) 1 d PU B 1
Cl3 Cl 0.2955(7) 1.0017(9) 0.3500(8) 0.0290(13) Uani 0.48(3) 1 d PU B 1
Cl11 Cl 0.4118(12) 0.1043(11) 0.4945(5) 0.114(5) Uani 0.48(3) 1 d PU B 1
Cl12 Cl 0.2449(10) 0.1174(15) 0.5649(8) 0.104(5) Uani 0.48(3) 1 d PU B 1
Cl1A Cl 0.3792(9) 0.9367(7) 0.2008(8) 0.055(2) Uani 0.52(3) 1 d PU B 2
Cl3A Cl 0.2756(12) 1.0187(11) 0.3519(8) 0.057(3) Uani 0.52(3) 1 d PU B 2
Cl7A Cl 0.4284(8) 0.1360(11) 0.4875(7) 0.128(4) Uani 0.52(3) 1 d PU B 2
Cl8A Cl 0.2385(6) 0.1572(8) 0.5821(7) 0.086(3) Uani 0.52(3) 1 d PU B 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
Nb1 Cl3 2.278(11) . ?
Nb1 Cl1 2.277(7) . ?
Nb1 Cl1A 2.286(10) . ?
Nb1 Cl4 2.2952(12) . ?
Nb1 Cl2 2.3107(11) . ?
Nb1 Cl3A 2.298(12) . ?
Nb1 C10 2.352(4) . ?
Nb1 C33 2.356(4) . ?
Nb2 Cl8 2.3297(14) . ?
Nb2 Cl8 2.3297(14) 2_566 ?
Nb2 Cl9 2.3376(12) 2_566 ?
Nb2 Cl9 2.3376(12) . ?
Nb2 Cl10 2.3585(10) . ?
Nb2 Cl10 2.3585(10) 2_566 ?
Nb3 Cl7 2.3405(15) . ?
Nb3 Cl7 2.3405(15) 2_665 ?
Nb3 Cl5 2.3405(12) 2_665 ?
Nb3 Cl5 2.3405(12) . ?
Nb3 Cl6 2.3613(15) 2_665 ?
Nb3 Cl6 2.3613(15) . ?
N1 C10 1.364(5) . ?
N1 C11 1.387(5) . ?
N1 C1 1.447(5) . ?
N2 C10 1.367(5) . ?
N2 C12 1.387(5) . ?
N2 C13 1.455(5) . ?
N3 C33 1.365(5) . ?
N3 C31 1.386(5) . ?
N3 C22 1.442(5) . ?
N4 C33 1.366(5) . ?
N4 C32 1.377(6) . ?
N4 C34 1.441(6) . ?
Cl13 C44 1.718(8) . ?
Cl14 C44 1.751(8) . ?
Cl15 C45 1.761(6) . ?
Cl16 C45 1.734(6) . ?
Cl17 C46 1.734(6) . ?
Cl18 C46 1.747(6) . ?
C1 C2 1.392(6) . ?
C1 C6 1.393(6) . ?
C2 C3 1.393(5) . ?
C2 C7 1.512(6) . ?
C3 C4 1.393(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.381(7) . ?
C4 C8 1.499(6) . ?
C5 C6 1.386(6) . ?
C5 H5A 0.9300 . ?
C6 C9 1.509(6) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C11 C12 1.338(6) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C14 1.385(6) . ?
C13 C18 1.388(6) . ?
C14 C15 1.395(6) . ?
C14 C19 1.506(6) . ?
C15 C16 1.396(6) . ?
C15 H15A 0.9300 . ?
C16 C17 1.384(7) . ?
C16 C20 1.509(6) . ?
C17 C18 1.397(6) . ?
C17 H17A 0.9300 . ?
C18 C21 1.502(7) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.392(6) . ?
C22 C27 1.391(6) . ?
C23 C24 1.387(8) . ?
C23 C28 1.513(8) . ?
C24 C25 1.385(9) . ?
C24 H24A 0.9300 . ?
C25 C26 1.381(8) . ?
C25 C29 1.509(8) . ?
C26 C27 1.391(7) . ?
C26 H26A 0.9300 . ?
C27 C30 1.498(7) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.326(8) . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9300 . ?
C34 C35 1.391(7) . ?
C34 C39 1.395(6) . ?
C35 C36 1.388(7) . ?
C35 C40 1.504(7) . ?
C36 C37 1.390(7) . ?
C36 H36A 0.9300 . ?
C37 C38 1.388(7) . ?
C37 C41 1.511(7) . ?
C38 C39 1.383(6) . ?
C38 H38A 0.9300 . ?
C39 C42 1.506(7) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 Cl8A 1.611(12) . ?
C43 Cl11 1.739(11) . ?
C43 Cl7A 1.658(12) . ?
C43 Cl12 1.814(12) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?

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
Cl3 Nb1 Cl1 91.7(3) . . ?
Cl3 Nb1 Cl1A 85.7(4) . . ?
Cl1 Nb1 Cl1A 5.9(5) . . ?
Cl3 Nb1 Cl4 94.7(3) . . ?
Cl1 Nb1 Cl4 165.2(2) . . ?
Cl1A Nb1 Cl4 167.2(2) . . ?
Cl3 Nb1 Cl2 166.0(3) . . ?
Cl1 Nb1 Cl2 87.5(2) . . ?
Cl1A Nb1 Cl2 93.1(4) . . ?
Cl4 Nb1 Cl2 89.53(5) . . ?
Cl3 Nb1 Cl3A 8.1(5) . . ?
Cl1 Nb1 Cl3A 99.4(4) . . ?
Cl1A Nb1 Cl3A 93.5(4) . . ?
Cl4 Nb1 Cl3A 87.7(4) . . ?
Cl2 Nb1 Cl3A 162.4(4) . . ?
Cl3 Nb1 C10 92.8(3) . . ?
Cl1 Nb1 C10 81.9(2) . . ?
Cl1A Nb1 C10 82.6(3) . . ?
Cl4 Nb1 C10 84.55(10) . . ?
Cl2 Nb1 C10 100.96(10) . . ?
Cl3A Nb1 C10 96.0(3) . . ?
Cl3 Nb1 C33 82.5(3) . . ?
Cl1 Nb1 C33 95.7(2) . . ?
Cl1A Nb1 C33 94.5(3) . . ?
Cl4 Nb1 C33 98.27(10) . . ?
Cl2 Nb1 C33 83.61(9) . . ?
Cl3A Nb1 C33 79.6(3) . . ?
C10 Nb1 C33 174.70(13) . . ?
Cl8 Nb2 Cl8 180.0 . 2_566 ?
Cl8 Nb2 Cl9 90.70(6) . 2_566 ?
Cl8 Nb2 Cl9 89.30(6) 2_566 2_566 ?
Cl8 Nb2 Cl9 89.30(6) . . ?
Cl8 Nb2 Cl9 90.70(6) 2_566 . ?
Cl9 Nb2 Cl9 180.00(6) 2_566 . ?
Cl8 Nb2 Cl10 90.39(4) . . ?
Cl8 Nb2 Cl10 89.61(4) 2_566 . ?
Cl9 Nb2 Cl10 89.76(4) 2_566 . ?
Cl9 Nb2 Cl10 90.24(4) . . ?
Cl8 Nb2 Cl10 89.61(4) . 2_566 ?
Cl8 Nb2 Cl10 90.39(4) 2_566 2_566 ?
Cl9 Nb2 Cl10 90.24(4) 2_566 2_566 ?
Cl9 Nb2 Cl10 89.76(4) . 2_566 ?
Cl10 Nb2 Cl10 180.00(4) . 2_566 ?
Cl7 Nb3 Cl7 180.0 . 2_665 ?
Cl7 Nb3 Cl5 90.14(5) . 2_665 ?
Cl7 Nb3 Cl5 89.86(5) 2_665 2_665 ?
Cl7 Nb3 Cl5 89.86(5) . . ?
Cl7 Nb3 Cl5 90.14(5) 2_665 . ?
Cl5 Nb3 Cl5 180.00(7) 2_665 . ?
Cl7 Nb3 Cl6 90.13(6) . 2_665 ?
Cl7 Nb3 Cl6 89.87(6) 2_665 2_665 ?
Cl5 Nb3 Cl6 89.54(5) 2_665 2_665 ?
Cl5 Nb3 Cl6 90.46(5) . 2_665 ?
Cl7 Nb3 Cl6 89.87(6) . . ?
Cl7 Nb3 Cl6 90.13(6) 2_665 . ?
Cl5 Nb3 Cl6 90.46(5) 2_665 . ?
Cl5 Nb3 Cl6 89.54(5) . . ?
Cl6 Nb3 Cl6 180.00(12) 2_665 . ?
C10 N1 C11 111.3(3) . . ?
C10 N1 C1 128.9(3) . . ?
C11 N1 C1 119.6(3) . . ?
C10 N2 C12 111.5(3) . . ?
C10 N2 C13 128.5(3) . . ?
C12 N2 C13 120.0(3) . . ?
C33 N3 C31 111.0(4) . . ?
C33 N3 C22 129.8(3) . . ?
C31 N3 C22 119.1(4) . . ?
C33 N4 C32 110.7(4) . . ?
C33 N4 C34 129.0(3) . . ?
C32 N4 C34 120.2(4) . . ?
C2 C1 C6 122.4(4) . . ?
C2 C1 N1 118.9(3) . . ?
C6 C1 N1 118.2(4) . . ?
C1 C2 C3 117.7(4) . . ?
C1 C2 C7 122.6(4) . . ?
C3 C2 C7 119.5(4) . . ?
C2 C3 C4 121.7(4) . . ?
C2 C3 H3A 119.2 . . ?
C4 C3 H3A 119.2 . . ?
C5 C4 C3 118.2(4) . . ?
C5 C4 C8 121.7(4) . . ?
C3 C4 C8 120.0(4) . . ?
C4 C5 C6 122.5(4) . . ?
C4 C5 H5A 118.7 . . ?
C6 C5 H5A 118.7 . . ?
C5 C6 C1 117.5(4) . . ?
C5 C6 C9 121.2(4) . . ?
C1 C6 C9 121.3(4) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 N2 103.4(3) . . ?
N1 C10 Nb1 127.6(3) . . ?
N2 C10 Nb1 128.9(3) . . ?
C12 C11 N1 107.2(3) . . ?
C12 C11 H11A 126.4 . . ?
N1 C11 H11A 126.4 . . ?
C11 C12 N2 106.6(4) . . ?
C11 C12 H12A 126.7 . . ?
N2 C12 H12A 126.7 . . ?
C14 C13 C18 123.6(4) . . ?
C14 C13 N2 118.9(4) . . ?
C18 C13 N2 117.4(4) . . ?
C13 C14 C15 117.2(4) . . ?
C13 C14 C19 122.2(4) . . ?
C15 C14 C19 120.4(4) . . ?
C14 C15 C16 121.7(4) . . ?
C14 C15 H15A 119.1 . . ?
C16 C15 H15A 119.1 . . ?
C17 C16 C15 118.3(4) . . ?
C17 C16 C20 121.5(4) . . ?
C15 C16 C20 120.1(4) . . ?
C16 C17 C18 122.3(4) . . ?
C16 C17 H17A 118.9 . . ?
C18 C17 H17A 118.9 . . ?
C13 C18 C17 116.8(4) . . ?
C13 C18 C21 121.8(4) . . ?
C17 C18 C21 121.4(4) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 122.6(4) . . ?
C23 C22 N3 118.5(4) . . ?
C27 C22 N3 118.6(4) . . ?
C24 C23 C22 117.6(5) . . ?
C24 C23 C28 120.7(5) . . ?
C22 C23 C28 121.7(5) . . ?
C23 C24 C25 121.6(5) . . ?
C23 C24 H24A 119.2 . . ?
C25 C24 H24A 119.2 . . ?
C26 C25 C24 118.8(5) . . ?
C26 C25 C29 119.5(6) . . ?
C24 C25 C29 121.6(6) . . ?
C25 C26 C27 122.0(5) . . ?
C25 C26 H26A 119.0 . . ?
C27 C26 H26A 119.0 . . ?
C26 C27 C22 117.2(4) . . ?
C26 C27 C30 120.2(4) . . ?
C22 C27 C30 122.6(4) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 N3 106.7(4) . . ?
C32 C31 H31A 126.6 . . ?
N3 C31 H31A 126.6 . . ?
C31 C32 N4 107.8(4) . . ?
C31 C32 H32A 126.1 . . ?
N4 C32 H32A 126.1 . . ?
N3 C33 N4 103.6(3) . . ?
N3 C33 Nb1 128.3(3) . . ?
N4 C33 Nb1 128.0(3) . . ?
C35 C34 C39 122.6(4) . . ?
C35 C34 N4 118.3(4) . . ?
C39 C34 N4 118.8(4) . . ?
C36 C35 C34 116.9(4) . . ?
C36 C35 C40 120.5(5) . . ?
C34 C35 C40 122.6(5) . . ?
C35 C36 C37 122.5(5) . . ?
C35 C36 H36A 118.7 . . ?
C37 C36 H36A 118.7 . . ?
C38 C37 C36 118.0(4) . . ?
C38 C37 C41 121.4(4) . . ?
C36 C37 C41 120.5(5) . . ?
C39 C38 C37 122.0(4) . . ?
C39 C38 H38A 119.0 . . ?
C37 C38 H38A 119.0 . . ?
C38 C39 C34 117.7(4) . . ?
C38 C39 C42 121.3(4) . . ?
C34 C39 C42 121.0(4) . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Cl8A C43 Cl11 114.6(13) . . ?
Cl8A C43 Cl7A 133.3(10) . . ?
Cl11 C43 Cl7A 18.8(7) . . ?
Cl8A C43 Cl12 24.1(5) . . ?
Cl11 C43 Cl12 90.8(15) . . ?
Cl7A C43 Cl12 109.4(12) . . ?
Cl8A C43 H43A 104.5 . . ?
Cl11 C43 H43A 113.5 . . ?
Cl7A C43 H43A 102.4 . . ?
Cl12 C43 H43A 113.5 . . ?
Cl8A C43 H43B 98.7 . . ?
Cl11 C43 H43B 113.5 . . ?
Cl7A C43 H43B 106.4 . . ?
Cl12 C43 H43B 113.5 . . ?
H43A C43 H43B 110.8 . . ?
Cl13 C44 Cl14 111.6(4) . . ?
Cl13 C44 H44A 109.3 . . ?
Cl14 C44 H44A 109.3 . . ?
Cl13 C44 H44B 109.3 . . ?
Cl14 C44 H44B 109.3 . . ?
H44A C44 H44B 108.0 . . ?
Cl16 C45 Cl15 112.6(3) . . ?
Cl16 C45 H45A 109.1 . . ?
Cl15 C45 H45A 109.1 . . ?
Cl16 C45 H45B 109.1 . . ?
Cl15 C45 H45B 109.1 . . ?
H45A C45 H45B 107.8 . . ?
Cl17 C46 Cl18 113.5(3) . . ?
Cl17 C46 H46A 108.9 . . ?
Cl18 C46 H46A 108.9 . . ?
Cl17 C46 H46B 108.9 . . ?
Cl18 C46 H46B 108.9 . . ?
H46A C46 H46B 107.7 . . ?

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        27.88
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         1.07
_refine_diff_density_min         -1.74
_refine_diff_density_rms         0.133
####################################################################### 
# 
# 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_t
_database_code_depnum_ccdc_archive 'CCDC 1413433'
_audit_update_record             
;
2015-07-17 deposited with the CCDC.
2016-05-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H48 Cl4 N4 Ta, Cl6 Ta, 4(C H2 Cl2)'
_chemical_formula_sum            'C46 H56 Cl18 N4 Ta2'
_chemical_formula_weight         1664.95

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'
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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.870(2)
_cell_length_b                   15.029(2)
_cell_length_c                   17.015(3)
_cell_angle_alpha                66.680(2)
_cell_angle_beta                 86.872(2)
_cell_angle_gamma                71.673(2)
_cell_volume                     3082.0(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9988
_cell_measurement_theta_min      2.401
_cell_measurement_theta_max      27.512

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1624
_exptl_absorpt_coefficient_mu    4.364
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.349
_exptl_absorpt_correction_T_max  0.400
_exptl_absorpt_process_details   'SADABS, v2.10 (Sheldrick, G.M., 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex-II CCD diffractometer'
_diffrn_measurement_method       'Thin slice φ & ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21775
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0605
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.31
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10779
_reflns_number_gt                9113
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0329P)²+24.4414P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         10779
_refine_ls_number_parameters     643
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0454
_refine_ls_wR_factor_ref         0.1165
_refine_ls_wR_factor_gt          0.1064
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.064
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ta1 Ta 0.22059(2) 1.01725(2) 0.228774(17) 0.01601(9) Uani 1 1 d . . .
Ta2 Ta 0.01182(5) 0.49177(7) 0.50112(7) 0.01601(9) Uani 0.50 1 d P . .
Ta3 Ta 0.5000 1.5000 0.0000 0.03934(15) Uani 1 2 d S . .
Cl1 Cl 0.37666(14) 0.93772(15) 0.19532(16) 0.0401(5) Uani 1 1 d . . .
Cl2 Cl 0.15526(15) 1.06554(16) 0.09099(12) 0.0336(5) Uani 1 1 d . . .
Cl3 Cl 0.05768(14) 1.06597(14) 0.26848(14) 0.0336(5) Uani 1 1 d . . .
Cl4 Cl 0.2879(2) 1.00695(17) 0.35264(13) 0.0465(6) Uani 1 1 d . . .
Cl5 Cl -0.0584(2) 0.65986(18) 0.38540(14) 0.0524(7) Uani 1 1 d . . .
Cl6 Cl 0.08899(16) 0.56608(16) 0.56541(12) 0.0341(5) Uani 1 1 d . . .
Cl7 Cl 0.14158(17) 0.4549(2) 0.42665(15) 0.0469(6) Uani 1 1 d . . .
Cl8 Cl 0.34623(17) 1.54161(16) 0.06208(17) 0.0472(6) Uani 1 1 d . . .
Cl9 Cl 0.56887(19) 1.57750(18) 0.06778(18) 0.0511(6) Uani 1 1 d . . .
Cl10 Cl 0.56000(17) 1.34289(17) 0.11873(17) 0.0483(6) Uani 1 1 d . . .
Cl11 Cl 0.64041(18) -0.4248(2) 0.44282(17) 0.0561(6) Uani 1 1 d . . .
Cl12 Cl 0.6117(2) -0.2507(2) 0.27939(17) 0.0631(7) Uani 1 1 d . . .
Cl13 Cl 0.5073(3) 0.4800(2) 0.34879(19) 0.0742(9) Uani 1 1 d . . .
Cl14 Cl 0.3560(4) 0.4081(4) 0.3087(3) 0.1245(18) Uani 1 1 d . . .
Cl15 Cl 0.08956(19) 0.5938(2) 0.17698(14) 0.0485(6) Uani 1 1 d . . .
Cl16 Cl -0.1319(2) 0.6612(3) 0.16706(19) 0.0775(10) Uani 1 1 d . . .
Cl17 Cl 0.7562(3) -0.1327(4) 0.4294(3) 0.151(3) Uani 1 1 d . . .
Cl18 Cl 0.5726(4) -0.1240(5) 0.5093(3) 0.145(2) Uani 1 1 d . . .
N1 N 0.2091(4) 0.7923(4) 0.3732(4) 0.0198(12) Uani 1 1 d . . .
N2 N 0.2091(4) 0.7899(4) 0.2481(3) 0.0166(12) Uani 1 1 d . . .
N3 N 0.1729(4) 1.2705(4) 0.1666(4) 0.0210(13) Uani 1 1 d . . .
N4 N 0.3280(4) 1.2034(5) 0.1468(4) 0.0260(14) Uani 1 1 d . . .
C1 C 0.0685(5) 1.2940(5) 0.1887(4) 0.0191(15) Uani 1 1 d . . .
C2 C -0.0092(6) 1.3321(6) 0.1242(5) 0.0336(19) Uani 1 1 d . . .
C3 C -0.1088(6) 1.3625(7) 0.1454(7) 0.044(2) Uani 1 1 d . . .
H3 H -0.1617 1.3883 0.1031 0.053 Uiso 1 1 calc R . .
C4 C -0.1317(6) 1.3555(6) 0.2270(7) 0.038(2) Uani 1 1 d . . .
C5 C -0.0524(6) 1.3172(6) 0.2886(6) 0.0336(19) Uani 1 1 d . . .
H5 H -0.0672 1.3107 0.3442 0.040 Uiso 1 1 calc R . .
C6 C 0.0484(5) 1.2879(5) 0.2712(4) 0.0212(15) Uani 1 1 d . . .
C7 C 0.0138(9) 1.3417(9) 0.0340(6) 0.065(3) Uani 1 1 d . . .
H7A H 0.0453 1.3940 0.0080 0.097 Uiso 1 1 calc R . .
H7B H -0.0484 1.3596 0.0009 0.097 Uiso 1 1 calc R . .
H7C H 0.0592 1.2777 0.0357 0.097 Uiso 1 1 calc R . .
C8 C -0.2407(7) 1.3935(8) 0.2464(10) 0.073(4) Uani 1 1 d . . .
H8A H -0.2448 1.3687 0.3075 0.110 Uiso 1 1 calc R . .
H8B H -0.2825 1.3691 0.2221 0.110 Uiso 1 1 calc R . .
H8C H -0.2643 1.4669 0.2221 0.110 Uiso 1 1 calc R . .
C9 C 0.1315(7) 1.2539(7) 0.3397(6) 0.045(2) Uani 1 1 d . . .
H9A H 0.1029 1.2705 0.3867 0.067 Uiso 1 1 calc R . .
H9B H 0.1810 1.2881 0.3165 0.067 Uiso 1 1 calc R . .
H9C H 0.1639 1.1813 0.3596 0.067 Uiso 1 1 calc R . .
C10 C 0.2413(5) 1.1794(5) 0.1743(4) 0.0139(13) Uani 1 1 d . . .
C11 C 0.2159(6) 1.3478(6) 0.1348(6) 0.039(2) Uani 1 1 d . . .
H11 H 0.1836 1.4164 0.1239 0.047 Uiso 1 1 calc R . .
C12 C 0.3116(7) 1.3061(6) 0.1229(7) 0.045(2) Uani 1 1 d . . .
H12 H 0.3593 1.3400 0.1022 0.055 Uiso 1 1 calc R . .
C13 C 0.4280(5) 1.1376(6) 0.1417(5) 0.0236(16) Uani 1 1 d . . .
C14 C 0.4999(6) 1.0988(6) 0.2112(5) 0.0293(18) Uani 1 1 d . . .
C15 C 0.5952(6) 1.0366(6) 0.2046(5) 0.0295(18) Uani 1 1 d . . .
H15 H 0.6440 1.0073 0.2507 0.035 Uiso 1 1 calc R . .
C16 C 0.6206(5) 1.0165(6) 0.1318(5) 0.0270(17) Uani 1 1 d . . .
C17 C 0.5479(5) 1.0627(6) 0.0627(5) 0.0264(17) Uani 1 1 d . . .
H17 H 0.5648 1.0522 0.0127 0.032 Uiso 1 1 calc R . .
C18 C 0.4508(5) 1.1240(6) 0.0661(5) 0.0240(16) Uani 1 1 d . . .
C19 C 0.4785(7) 1.1245(8) 0.2884(6) 0.041(2) Uani 1 1 d . . .
H19A H 0.5301 1.0777 0.3341 0.062 Uiso 1 1 calc R . .
H19B H 0.4130 1.1194 0.3066 0.062 Uiso 1 1 calc R . .
H19C H 0.4787 1.1930 0.2739 0.062 Uiso 1 1 calc R . .
C20 C 0.7250(6) 0.9458(7) 0.1285(6) 0.041(2) Uani 1 1 d . . .
H20A H 0.7701 0.9351 0.1745 0.062 Uiso 1 1 calc R . .
H20B H 0.7514 0.9762 0.0746 0.062 Uiso 1 1 calc R . .
H20C H 0.7195 0.8814 0.1343 0.062 Uiso 1 1 calc R . .
C21 C 0.3737(6) 1.1737(6) -0.0093(5) 0.0292(17) Uani 1 1 d . . .
H21A H 0.3152 1.1514 0.0070 0.044 Uiso 1 1 calc R . .
H21B H 0.4029 1.1550 -0.0552 0.044 Uiso 1 1 calc R . .
H21C H 0.3536 1.2466 -0.0280 0.044 Uiso 1 1 calc R . .
C22 C 0.2033(5) 0.8125(5) 0.1575(4) 0.0172(14) Uani 1 1 d . . .
C23 C 0.1067(5) 0.8540(5) 0.1138(5) 0.0208(15) Uani 1 1 d . . .
C24 C 0.1011(5) 0.8647(6) 0.0294(5) 0.0246(16) Uani 1 1 d . . .
H24 H 0.0376 0.8921 -0.0008 0.029 Uiso 1 1 calc R . .
C25 C 0.1870(6) 0.8360(6) -0.0112(5) 0.0236(16) Uani 1 1 d . . .
C26 C 0.2816(5) 0.7950(5) 0.0341(4) 0.0213(15) Uani 1 1 d . . .
H26 H 0.3398 0.7758 0.0071 0.026 Uiso 1 1 calc R . .
C27 C 0.2914(5) 0.7819(5) 0.1193(4) 0.0173(14) Uani 1 1 d . . .
C28 C 0.0110(5) 0.8812(7) 0.1582(5) 0.0310(18) Uani 1 1 d . . .
H28A H -0.0476 0.9081 0.1183 0.046 Uiso 1 1 calc R . .
H28B H 0.0129 0.9317 0.1787 0.046 Uiso 1 1 calc R . .
H28C H 0.0070 0.8211 0.2057 0.046 Uiso 1 1 calc R . .
C29 C 0.1788(6) 0.8440(7) -0.1018(5) 0.037(2) Uani 1 1 d . . .
H29A H 0.1087 0.8600 -0.1195 0.056 Uiso 1 1 calc R . .
H29B H 0.2179 0.7801 -0.1043 0.056 Uiso 1 1 calc R . .
H29C H 0.2045 0.8970 -0.1394 0.056 Uiso 1 1 calc R . .
C30 C 0.3945(5) 0.7284(6) 0.1678(5) 0.0265(16) Uani 1 1 d . . .
H30A H 0.3908 0.7333 0.2225 0.040 Uiso 1 1 calc R . .
H30B H 0.4425 0.7600 0.1356 0.040 Uiso 1 1 calc R . .
H30C H 0.4161 0.6578 0.1762 0.040 Uiso 1 1 calc R . .
C31 C 0.2097(5) 0.8518(5) 0.2900(4) 0.0146(13) Uani 1 1 d . . .
C32 C 0.2081(6) 0.6962(6) 0.3058(5) 0.0260(16) Uani 1 1 d . . .
H32 H 0.2071 0.6421 0.2926 0.031 Uiso 1 1 calc R . .
C33 C 0.2087(6) 0.6953(6) 0.3842(5) 0.0277(17) Uani 1 1 d . . .
H33 H 0.2088 0.6413 0.4357 0.033 Uiso 1 1 calc R . .
C34 C 0.2105(5) 0.8154(5) 0.4478(4) 0.0202(15) Uani 1 1 d . . .
C35 C 0.1190(5) 0.8520(5) 0.4798(4) 0.0195(15) Uani 1 1 d . . .
C36 C 0.1235(5) 0.8730(5) 0.5524(4) 0.0206(15) Uani 1 1 d . . .
H36 H 0.0632 0.8988 0.5743 0.025 Uiso 1 1 calc R . .
C37 C 0.2164(6) 0.8559(6) 0.5925(5) 0.0278(17) Uani 1 1 d . . .
C38 C 0.3054(6) 0.8146(6) 0.5601(5) 0.0290(18) Uani 1 1 d . . .
H38 H 0.3675 0.8010 0.5878 0.035 Uiso 1 1 calc R . .
C39 C 0.3057(5) 0.7926(6) 0.4879(4) 0.0247(16) Uani 1 1 d . . .
C40 C 0.0184(5) 0.8629(6) 0.4424(5) 0.0237(16) Uani 1 1 d . . .
H40A H 0.0145 0.8972 0.3810 0.036 Uiso 1 1 calc R . .
H40B H -0.0358 0.9021 0.4646 0.036 Uiso 1 1 calc R . .
H40C H 0.0121 0.7964 0.4575 0.036 Uiso 1 1 calc R . .
C41 C 0.2186(7) 0.8768(7) 0.6721(5) 0.038(2) Uani 1 1 d . . .
H41A H 0.1830 0.9476 0.6590 0.057 Uiso 1 1 calc R . .
H41B H 0.2880 0.8606 0.6918 0.057 Uiso 1 1 calc R . .
H41C H 0.1863 0.8352 0.7162 0.057 Uiso 1 1 calc R . .
C42 C 0.4026(6) 0.7449(7) 0.4560(5) 0.038(2) Uani 1 1 d . . .
H42A H 0.4588 0.7265 0.4960 0.057 Uiso 1 1 calc R . .
H42B H 0.4119 0.7929 0.4011 0.057 Uiso 1 1 calc R . .
H42C H 0.3991 0.6848 0.4505 0.057 Uiso 1 1 calc R . .
C43 C 0.6861(8) -0.3737(8) 0.3411(7) 0.063(3) Uani 1 1 d . . .
H43A H 0.7550 -0.3742 0.3489 0.075 Uiso 1 1 calc R . .
H43B H 0.6884 -0.4170 0.3108 0.075 Uiso 1 1 calc R . .
C44 C 0.4705(10) 0.4270(10) 0.2858(8) 0.075(4) Uani 1 1 d . . .
H44A H 0.4669 0.4720 0.2257 0.090 Uiso 1 1 calc R . .
H44B H 0.5218 0.3620 0.2946 0.090 Uiso 1 1 calc R . .
C45 C -0.0198(7) 0.5613(7) 0.2105(6) 0.046(2) Uani 1 1 d . . .
H45A H -0.0199 0.5057 0.1950 0.055 Uiso 1 1 calc R . .
H45B H -0.0179 0.5366 0.2726 0.055 Uiso 1 1 calc R . .
C46 C 0.6649(11) -0.1879(11) 0.4621(10) 0.085(4) Uani 1 1 d . . .
H46A H 0.6954 -0.2579 0.5028 0.102 Uiso 1 1 calc R . .
H46B H 0.6338 -0.1895 0.4132 0.102 Uiso 1 1 calc R . .


_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 Cl4 2.2811(19) . ?
Ta1 Cl1 2.2837(19) . ?
Ta1 Cl3 2.2985(18) . ?
Ta1 Cl2 2.3056(18) . ?
Ta1 C31 2.336(6) . ?
Ta1 C10 2.346(6) . ?
Ta2 Ta2 0.3363(13) 2_566 ?
Ta2 Cl7 2.198(2) . ?
Ta2 Cl6 2.389(2) 2_566 ?
Ta2 Cl5 2.436(2) . ?
Ta2 Cl5 2.251(2) 2_566 ?
Ta2 Cl6 2.332(2) . ?
Ta2 Cl7 2.470(2) 2_566 ?
Ta3 Cl9 2.342(2) 2_685 ?
Ta3 Cl9 2.342(2) . ?
Ta3 Cl8 2.3439(19) . ?
Ta3 Cl8 2.3439(19) 2_685 ?
Ta3 Cl10 2.349(2) 2_685 ?
Ta3 Cl10 2.350(2) . ?
Cl5 Ta2 2.251(2) 2_566 ?
Cl6 Ta2 2.389(2) 2_566 ?
Cl7 Ta2 2.470(2) 2_566 ?
Cl11 C43 1.767(10) . ?
Cl12 C43 1.722(11) . ?
Cl13 C44 1.743(13) . ?
Cl14 C44 1.697(13) . ?
Cl15 C45 1.737(9) . ?
Cl16 C45 1.730(10) . ?
Cl17 C46 1.680(13) . ?
Cl18 C46 1.712(14) . ?
N1 C31 1.343(9) . ?
N1 C33 1.396(9) . ?
N1 C34 1.445(9) . ?
N2 C32 1.365(9) . ?
N2 C31 1.381(8) . ?
N2 C22 1.442(9) . ?
N3 C10 1.359(9) . ?
N3 C11 1.379(9) . ?
N3 C1 1.445(9) . ?
N4 C10 1.369(8) . ?
N4 C12 1.375(10) . ?
N4 C13 1.449(9) . ?
C1 C6 1.388(10) . ?
C1 C2 1.392(10) . ?
C2 C3 1.387(12) . ?
C2 C7 1.510(12) . ?
C3 C4 1.377(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.375(12) . ?
C4 C8 1.509(12) . ?
C5 C6 1.381(11) . ?
C5 H5 0.9300 . ?
C6 C9 1.501(11) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C11 C12 1.321(12) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.385(11) . ?
C13 C14 1.396(11) . ?
C14 C15 1.386(11) . ?
C14 C19 1.501(11) . ?
C15 C16 1.390(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.387(11) . ?
C16 C20 1.516(11) . ?
C17 C18 1.385(10) . ?
C17 H17 0.9300 . ?
C18 C21 1.495(11) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C27 1.387(9) . ?
C22 C23 1.397(9) . ?
C23 C24 1.383(10) . ?
C23 C28 1.515(10) . ?
C24 C25 1.381(11) . ?
C24 H24 0.9300 . ?
C25 C26 1.387(10) . ?
C25 C29 1.506(10) . ?
C26 C27 1.392(10) . ?
C26 H26 0.9300 . ?
C27 C30 1.500(9) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C32 C33 1.328(11) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C39 1.398(10) . ?
C34 C35 1.391(10) . ?
C35 C36 1.399(10) . ?
C35 C40 1.500(9) . ?
C36 C37 1.394(10) . ?
C36 H36 0.9300 . ?
C37 C38 1.388(11) . ?
C37 C41 1.511(11) . ?
C38 C39 1.392(11) . ?
C38 H38 0.9300 . ?
C39 C42 1.496(11) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?

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
Cl4 Ta1 Cl1 92.12(10) . . ?
Cl4 Ta1 Cl3 91.42(9) . . ?
Cl1 Ta1 Cl3 168.20(7) . . ?
Cl4 Ta1 Cl2 166.64(7) . . ?
Cl1 Ta1 Cl2 89.60(9) . . ?
Cl3 Ta1 Cl2 89.56(8) . . ?
Cl4 Ta1 C31 94.14(16) . . ?
Cl1 Ta1 C31 83.44(16) . . ?
Cl3 Ta1 C31 85.07(16) . . ?
Cl2 Ta1 C31 99.22(16) . . ?
Cl4 Ta1 C10 82.32(16) . . ?
Cl1 Ta1 C10 94.72(16) . . ?
Cl3 Ta1 C10 96.91(16) . . ?
Cl2 Ta1 C10 84.34(16) . . ?
C31 Ta1 C10 176.0(2) . . ?
Ta2 Ta2 Cl7 141.5(4) 2_566 . ?
Ta2 Ta2 Cl6 76.1(4) 2_566 2_566 ?
Cl7 Ta2 Cl6 91.95(9) . 2_566 ?
Ta2 Ta2 Cl5 53.3(4) 2_566 . ?
Cl7 Ta2 Cl5 90.22(11) . . ?
Cl6 Ta2 Cl5 86.98(8) 2_566 . ?
Ta2 Ta2 Cl5 119.8(4) 2_566 2_566 ?
Cl7 Ta2 Cl5 96.48(11) . 2_566 ?
Cl6 Ta2 Cl5 91.21(8) 2_566 2_566 ?
Cl5 Ta2 Cl5 173.12(4) . 2_566 ?
Ta2 Ta2 Cl6 95.8(4) 2_566 . ?
Cl7 Ta2 Cl6 94.48(8) . . ?
Cl6 Ta2 Cl6 171.95(3) 2_566 . ?
Cl5 Ta2 Cl6 88.15(8) . . ?
Cl5 Ta2 Cl6 92.87(8) 2_566 . ?
Ta2 Ta2 Cl7 33.6(4) 2_566 2_566 ?
Cl7 Ta2 Cl7 175.14(5) . 2_566 ?
Cl6 Ta2 Cl7 86.39(8) 2_566 2_566 ?
Cl5 Ta2 Cl7 85.13(10) . 2_566 ?
Cl5 Ta2 Cl7 88.13(11) 2_566 2_566 ?
Cl6 Ta2 Cl7 86.81(8) . 2_566 ?
Cl9 Ta3 Cl9 180.000(1) 2_685 . ?
Cl9 Ta3 Cl8 90.10(8) 2_685 . ?
Cl9 Ta3 Cl8 89.90(8) . . ?
Cl9 Ta3 Cl8 89.90(8) 2_685 2_685 ?
Cl9 Ta3 Cl8 90.10(8) . 2_685 ?
Cl8 Ta3 Cl8 180.000(1) . 2_685 ?
Cl9 Ta3 Cl10 90.20(9) 2_685 2_685 ?
Cl9 Ta3 Cl10 89.80(9) . 2_685 ?
Cl8 Ta3 Cl10 89.53(8) . 2_685 ?
Cl8 Ta3 Cl10 90.47(8) 2_685 2_685 ?
Cl9 Ta3 Cl10 89.80(9) 2_685 . ?
Cl9 Ta3 Cl10 90.20(9) . . ?
Cl8 Ta3 Cl10 90.47(8) . . ?
Cl8 Ta3 Cl10 89.53(8) 2_685 . ?
Cl10 Ta3 Cl10 180.00(12) 2_685 . ?
Ta2 Cl5 Ta2 6.88(4) . 2_566 ?
Ta2 Cl6 Ta2 8.05(3) 2_566 . ?
Ta2 Cl7 Ta2 4.86(5) . 2_566 ?
C31 N1 C33 111.6(6) . . ?
C31 N1 C34 129.2(6) . . ?
C33 N1 C34 119.2(6) . . ?
C32 N2 C31 110.2(6) . . ?
C32 N2 C22 119.5(6) . . ?
C31 N2 C22 130.1(5) . . ?
C10 N3 C11 111.2(6) . . ?
C10 N3 C1 129.8(5) . . ?
C11 N3 C1 119.0(6) . . ?
C10 N4 C12 110.7(6) . . ?
C10 N4 C13 129.6(6) . . ?
C12 N4 C13 119.7(6) . . ?
C6 C1 C2 121.9(7) . . ?
C6 C1 N3 119.1(6) . . ?
C2 C1 N3 118.7(7) . . ?
C1 C2 C3 117.6(8) . . ?
C1 C2 C7 121.3(8) . . ?
C3 C2 C7 121.0(8) . . ?
C4 C3 C2 122.1(8) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C5 C4 C3 118.1(7) . . ?
C5 C4 C8 121.4(10) . . ?
C3 C4 C8 120.4(9) . . ?
C4 C5 C6 122.6(8) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C1 C6 C5 117.6(7) . . ?
C1 C6 C9 122.4(7) . . ?
C5 C6 C9 119.9(7) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 N4 103.4(5) . . ?
N3 C10 Ta1 128.8(4) . . ?
N4 C10 Ta1 127.7(5) . . ?
C12 C11 N3 107.1(7) . . ?
C12 C11 H11 126.5 . . ?
N3 C11 H11 126.5 . . ?
C11 C12 N4 107.6(7) . . ?
C11 C12 H12 126.2 . . ?
N4 C12 H12 126.2 . . ?
C18 C13 C14 123.1(7) . . ?
C18 C13 N4 119.1(7) . . ?
C14 C13 N4 117.6(7) . . ?
C15 C14 C13 116.5(7) . . ?
C15 C14 C19 120.6(7) . . ?
C13 C14 C19 122.8(7) . . ?
C14 C15 C16 122.6(7) . . ?
C14 C15 H15 118.7 . . ?
C16 C15 H15 118.7 . . ?
C17 C16 C15 118.1(7) . . ?
C17 C16 C20 121.2(7) . . ?
C15 C16 C20 120.7(7) . . ?
C16 C17 C18 121.9(7) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C13 C18 C17 117.6(7) . . ?
C13 C18 C21 121.4(7) . . ?
C17 C18 C21 121.0(7) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 122.3(6) . . ?
C27 C22 N2 119.4(6) . . ?
C23 C22 N2 117.9(6) . . ?
C24 C23 C22 117.6(6) . . ?
C24 C23 C28 120.9(6) . . ?
C22 C23 C28 121.4(6) . . ?
C23 C24 C25 122.0(6) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 H24 119.0 . . ?
C24 C25 C26 118.8(6) . . ?
C24 C25 C29 121.1(7) . . ?
C26 C25 C29 120.0(7) . . ?
C27 C26 C25 121.4(7) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C26 C27 C22 117.8(6) . . ?
C26 C27 C30 119.2(6) . . ?
C22 C27 C30 122.8(6) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N1 C31 N2 103.8(5) . . ?
N1 C31 Ta1 129.0(5) . . ?
N2 C31 Ta1 127.1(4) . . ?
C33 C32 N2 108.6(6) . . ?
C33 C32 H32 125.7 . . ?
N2 C32 H32 125.7 . . ?
C32 C33 N1 105.8(6) . . ?
C32 C33 H33 127.1 . . ?
N1 C33 H33 127.1 . . ?
C39 C34 C35 123.0(6) . . ?
C39 C34 N1 117.4(6) . . ?
C35 C34 N1 119.4(6) . . ?
C34 C35 C36 117.7(6) . . ?
C34 C35 C40 122.0(6) . . ?
C36 C35 C40 120.1(6) . . ?
C37 C36 C35 121.3(7) . . ?
C37 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
C36 C37 C38 118.3(7) . . ?
C36 C37 C41 119.9(7) . . ?
C38 C37 C41 121.6(7) . . ?
C39 C38 C37 122.9(7) . . ?
C39 C38 H38 118.6 . . ?
C37 C38 H38 118.6 . . ?
C38 C39 C34 116.5(7) . . ?
C38 C39 C42 121.8(7) . . ?
C34 C39 C42 121.7(7) . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Cl12 C43 Cl11 112.8(6) . . ?
Cl12 C43 H43A 109.0 . . ?
Cl11 C43 H43A 109.0 . . ?
Cl12 C43 H43B 109.0 . . ?
Cl11 C43 H43B 109.0 . . ?
H43A C43 H43B 107.8 . . ?
Cl14 C44 Cl13 112.7(7) . . ?
Cl14 C44 H44A 109.1 . . ?
Cl13 C44 H44A 109.1 . . ?
Cl14 C44 H44B 109.1 . . ?
Cl13 C44 H44B 109.1 . . ?
H44A C44 H44B 107.8 . . ?
Cl16 C45 Cl15 114.0(5) . . ?
Cl16 C45 H45A 108.8 . . ?
Cl15 C45 H45A 108.8 . . ?
Cl16 C45 H45B 108.8 . . ?
Cl15 C45 H45B 108.8 . . ?
H45A C45 H45B 107.6 . . ?
Cl17 C46 Cl18 112.0(8) . . ?
Cl17 C46 H46A 109.2 . . ?
Cl18 C46 H46A 109.2 . . ?
Cl17 C46 H46B 109.2 . . ?
Cl18 C46 H46B 109.2 . . ?
H46A C46 H46B 107.9 . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         2.246
_refine_diff_density_min         -3.373
_refine_diff_density_rms         0.184
