##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section E. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section E, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Bis(μ-2-tert-butylphenylimido-1:2κ²N:N)chlorido-
2κCl-(diethyl ether-1κO)(2η⁵-
pentamethylcyclopentadienyl)lithiumtantalum(V)
;
_chemical_name_common     ?
_chemical_formula_moiety     'C34 H51 Cl Li N2 O Ta'
_chemical_formula_sum     'C34 H51 Cl Li N2 O Ta'
_chemical_formula_iupac     '[Li Ta (C10 H15) (C10 H13 N)2 Cl (C4 H10 O)]'
_chemical_formula_weight     727.11
_chemical_melting_point     ?
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P b c a'
_symmetry_space_group_name_Hall     '-P 2ac 2ab'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, -y, z+1/2'
    '-x, y+1/2, -z+1/2'
    'x+1/2, -y+1/2, -z'
    '-x, -y, -z'
    'x-1/2, y, -z-1/2'
    'x, -y-1/2, z-1/2'
    '-x-1/2, y-1/2, z'
_cell_length_a     19.5365(12)
_cell_length_b     16.3544(10)
_cell_length_c     21.3272(13)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     6814.2(7)
_cell_formula_units_Z     8
_cell_measurement_reflns_used     498
_cell_measurement_theta_min     3.96
_cell_measurement_theta_max     21.05
_cell_measurement_temperature     150(2)
_exptl_crystal_description     'rectangular block'
_exptl_crystal_colour     yellow
_exptl_crystal_size_max     0.60
_exptl_crystal_size_mid     0.34
_exptl_crystal_size_min     0.16
_exptl_crystal_density_diffrn     1.417
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     2960
_exptl_absorpt_coefficient_mu     3.331
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Siemens, 1995)'
_exptl_absorpt_correction_T_min     0.346
_exptl_absorpt_correction_T_max     0.666
_exptl_special_details
;
;
_diffrn_ambient_temperature     150(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device     'Siemens SMART CCD'
_diffrn_measurement_method     ω
_diffrn_reflns_number     24495
_diffrn_reflns_av_R_equivalents     0.0597
_diffrn_reflns_av_sigmaI/netI     0.0309
_diffrn_reflns_theta_min     1.88
_diffrn_reflns_theta_max     23.25
_diffrn_reflns_theta_full     23.25
_diffrn_measured_fraction_theta_max     0.990
_diffrn_measured_fraction_theta_full     0.990
_diffrn_reflns_limit_h_min     -20
_diffrn_reflns_limit_h_max     21
_diffrn_reflns_limit_k_min     -17
_diffrn_reflns_limit_k_max     18
_diffrn_reflns_limit_l_min     -23
_diffrn_reflns_limit_l_max     21
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_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 >
σ(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.
;
_reflns_number_total     4848
_reflns_number_gt     4792
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0538
_refine_ls_R_factor_gt     0.0525
_refine_ls_wR_factor_gt     0.1049
_refine_ls_wR_factor_ref     0.1054
_refine_ls_goodness_of_fit_ref     1.231
_refine_ls_restrained_S_all     1.231
_refine_ls_number_reflns     4848
_refine_ls_number_parameters     337
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
        'calc w=1/[σ²(Fo²)+(0.0141P)²+61.7377P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     1.292
_refine_diff_density_min     -0.947
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
    'N' 'N' 0.0061 0.0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Ta' 'Ta' -0.7052 6.5227
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Cl' 'Cl' 0.1484 0.1585
                         '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'
    'Li' 'Li' -0.0003 0.0001
                         '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'
_computing_data_collection     'SMART (Siemens, 1995)'
_computing_cell_refinement     'SAINT (Siemens, 1995)'
_computing_data_reduction     'SAINT (Siemens, 1995)'
_computing_structure_solution     'SHELXS86 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL93 (Sheldrick, 2008)'
_computing_molecular_graphics
            'SHELXTL (Sheldrick, 2008) and Mercury (Macrae et al., 2008)'
_computing_publication_material     'SHELXL93 (Sheldrick, 2008)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Ta Ta1 0.770702(15) 0.594882(18) -0.131442(14) 0.02547(13) Uani d . 1 1 . .
    Cl Cl1 0.76902(10) 0.45343(11) -0.10178(10) 0.0383(5) Uani d . 1 1 . .
    C C1 0.8795(4) 0.5664(5) -0.1864(4) 0.0326(18) Uani d . 1 1 . .
    C C2 0.8751(4) 0.6522(5) -0.1761(4) 0.035(2) Uani d . 1 1 . .
    C C3 0.8178(4) 0.6815(4) -0.2118(4) 0.0323(19) Uani d . 1 1 . .
    C C4 0.7888(4) 0.6145(5) -0.2446(3) 0.0315(18) Uani d . 1 1 . .
    C C5 0.8262(4) 0.5434(5) -0.2284(3) 0.0294(18) Uani d . 1 1 . .
    C C6 0.9339(4) 0.5112(5) -0.1595(4) 0.043(2) Uani d . 1 1 . .
    H H6A 0.9639 0.5429 -0.1318 0.052 Uiso calc R 1 1 . .
    H H6B 0.9610 0.4876 -0.1937 0.052 Uiso calc R 1 1 . .
    H H6C 0.9122 0.4671 -0.1355 0.052 Uiso calc R 1 1 . .
    C C7 0.9227(5) 0.7023(6) -0.1368(4) 0.046(2) Uani d . 1 1 . .
    H H7A 0.9574 0.6667 -0.1180 0.055 Uiso calc R 1 1 . .
    H H7B 0.8968 0.7297 -0.1035 0.055 Uiso calc R 1 1 . .
    H H7C 0.9452 0.7435 -0.1631 0.055 Uiso calc R 1 1 . .
    C C8 0.7991(5) 0.7695(5) -0.2201(4) 0.045(2) Uani d . 1 1 . .
    H H8A 0.8268 0.8032 -0.1919 0.054 Uiso calc R 1 1 . .
    H H8B 0.7505 0.7771 -0.2102 0.054 Uiso calc R 1 1 . .
    H H8C 0.8076 0.7859 -0.2636 0.054 Uiso calc R 1 1 . .
    C C9 0.7304(4) 0.6190(5) -0.2893(4) 0.043(2) Uani d . 1 1 . .
    H H9A 0.7203 0.5642 -0.3053 0.051 Uiso calc R 1 1 . .
    H H9B 0.7426 0.6550 -0.3243 0.051 Uiso calc R 1 1 . .
    H H9C 0.6901 0.6408 -0.2677 0.051 Uiso calc R 1 1 . .
    C C10 0.8139(5) 0.4592(5) -0.2540(4) 0.040(2) Uani d . 1 1 . .
    H H10A 0.7740 0.4602 -0.2819 0.048 Uiso calc R 1 1 . .
    H H10B 0.8054 0.4212 -0.2194 0.048 Uiso calc R 1 1 . .
    H H10C 0.8542 0.4412 -0.2776 0.048 Uiso calc R 1 1 . .
    N N1 0.7902(3) 0.6469(4) -0.0570(3) 0.0278(14) Uani d . 1 1 . .
    C C11 0.8143(4) 0.6997(4) -0.0099(4) 0.0283(17) Uani d . 1 1 . .
    C C12 0.8098(4) 0.7845(5) -0.0219(4) 0.0342(19) Uani d . 1 1 . .
    H H12A 0.7937 0.8021 -0.0617 0.041 Uiso calc R 1 1 . .
    C C13 0.8277(5) 0.8422(5) 0.0214(4) 0.045(2) Uani d . 1 1 . .
    H H13A 0.8236 0.8988 0.0121 0.054 Uiso calc R 1 1 . .
    C C14 0.8519(5) 0.8165(5) 0.0790(4) 0.048(2) Uani d . 1 1 . .
    H H14A 0.8637 0.8556 0.1101 0.057 Uiso calc R 1 1 . .
    C C15 0.8590(5) 0.7337(5) 0.0915(4) 0.044(2) Uani d . 1 1 . .
    H H15A 0.8765 0.7175 0.1311 0.053 Uiso calc R 1 1 . .
    C C16 0.8415(4) 0.6732(5) 0.0483(3) 0.0285(17) Uani d . 1 1 . .
    C C17 0.8502(4) 0.5813(5) 0.0649(4) 0.0356(19) Uani d . 1 1 . .
    C C18 0.7817(5) 0.5367(5) 0.0635(4) 0.048(2) Uani d . 1 1 . .
    H H18A 0.7887 0.4789 0.0739 0.058 Uiso calc R 1 1 . .
    H H18B 0.7617 0.5410 0.0215 0.058 Uiso calc R 1 1 . .
    H H18C 0.7506 0.5614 0.0942 0.058 Uiso calc R 1 1 . .
    C C19 0.9004(5) 0.5425(6) 0.0171(5) 0.051(2) Uani d . 1 1 . .
    H H19A 0.9064 0.4844 0.0269 0.061 Uiso calc R 1 1 . .
    H H19B 0.9447 0.5704 0.0196 0.061 Uiso calc R 1 1 . .
    H H19C 0.8818 0.5482 -0.0253 0.061 Uiso calc R 1 1 . .
    C C20 0.8814(5) 0.5694(6) 0.1295(4) 0.053(3) Uani d . 1 1 . .
    H H20A 0.8863 0.5109 0.1381 0.064 Uiso calc R 1 1 . .
    H H20B 0.8516 0.5943 0.1612 0.064 Uiso calc R 1 1 . .
    H H20C 0.9266 0.5955 0.1310 0.064 Uiso calc R 1 1 . .
    N N2 0.6791(3) 0.6225(4) -0.1398(3) 0.0286(14) Uani d . 1 1 . .
    C C21 0.6174(4) 0.6516(5) -0.1624(3) 0.0291(17) Uani d . 1 1 . .
    C C22 0.6147(4) 0.7345(5) -0.1801(4) 0.039(2) Uani d . 1 1 . .
    H H22A 0.6547 0.7670 -0.1757 0.047 Uiso calc R 1 1 . .
    C C23 0.5558(5) 0.7708(5) -0.2039(4) 0.044(2) Uani d . 1 1 . .
    H H23A 0.5560 0.8267 -0.2161 0.052 Uiso calc R 1 1 . .
    C C24 0.4974(5) 0.7246(6) -0.2094(4) 0.042(2) Uani d . 1 1 . .
    H H24A 0.4567 0.7481 -0.2259 0.051 Uiso calc R 1 1 . .
    C C25 0.4985(4) 0.6440(5) -0.1908(4) 0.037(2) Uani d . 1 1 . .
    H H25A 0.4575 0.6131 -0.1947 0.044 Uiso calc R 1 1 . .
    C C26 0.5559(4) 0.6054(5) -0.1667(3) 0.0301(18) Uani d . 1 1 . .
    C C27 0.5531(4) 0.5142(5) -0.1470(4) 0.037(2) Uani d . 1 1 . .
    C C28 0.4805(5) 0.4798(6) -0.1530(5) 0.055(3) Uani d . 1 1 . .
    H H28A 0.4497 0.5102 -0.1252 0.066 Uiso calc R 1 1 . .
    H H28B 0.4805 0.4219 -0.1411 0.066 Uiso calc R 1 1 . .
    H H28C 0.4649 0.4853 -0.1965 0.066 Uiso calc R 1 1 . .
    C C29 0.5753(5) 0.5038(5) -0.0792(4) 0.046(2) Uani d . 1 1 . .
    H H29A 0.6217 0.5256 -0.0739 0.055 Uiso calc R 1 1 . .
    H H29B 0.5748 0.4456 -0.0682 0.055 Uiso calc R 1 1 . .
    H H29C 0.5437 0.5336 -0.0517 0.055 Uiso calc R 1 1 . .
    C C30 0.5987(5) 0.4636(5) -0.1916(5) 0.049(2) Uani d . 1 1 . .
    H H30A 0.6460 0.4836 -0.1892 0.059 Uiso calc R 1 1 . .
    H H30B 0.5819 0.4693 -0.2347 0.059 Uiso calc R 1 1 . .
    H H30C 0.5973 0.4059 -0.1792 0.059 Uiso calc R 1 1 . .
    Li Li1 0.6892(8) 0.6800(10) -0.0542(7) 0.049(4) Uani d . 1 1 . .
    O O1 0.6296(6) 0.7269(7) 0.0070(6) 0.124(4) Uiso d D 1 1 . .
    C C50 0.6498(19) 0.759(2) 0.0679(18) 0.256(15) Uiso d . 1 1 . .
    H H50A 0.6991 0.7731 0.0673 0.308 Uiso calc R 1 1 . .
    H H50B 0.6237 0.8095 0.0770 0.308 Uiso calc R 1 1 . .
    C C51 0.6380(13) 0.7041(15) 0.1120(12) 0.183(10) Uiso d . 1 1 . .
    H H51A 0.6590 0.7220 0.1514 0.274 Uiso calc R 1 1 . .
    H H51B 0.6576 0.6515 0.0994 0.274 Uiso calc R 1 1 . .
    H H51C 0.5885 0.6980 0.1180 0.274 Uiso calc R 1 1 . .
    C C61 0.5323(12) 0.7245(14) -0.0022(11) 0.179(9) Uiso d . 1 1 . .
    H H61A 0.4853 0.7428 -0.0098 0.269 Uiso calc R 1 1 . .
    H H61B 0.5371 0.7075 0.0417 0.269 Uiso calc R 1 1 . .
    H H61C 0.5428 0.6782 -0.0297 0.269 Uiso calc R 1 1 . .
    C C60 0.5824(19) 0.795(2) -0.016(2) 0.33(2) Uiso d D 1 1 . .
    H H60A 0.5873 0.8105 -0.0605 0.398 Uiso calc R 1 1 . .
    H H60B 0.5785 0.8432 0.0122 0.398 Uiso calc R 1 1 . .
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Ta1 N1 . 1.842(6) y
    Ta1 N2 . 1.854(6) y
    Ta1 Cl1 . 2.3985(19) y
    Ta1 C3 . 2.405(7) ?
    Ta1 C2 . 2.438(8) ?
    Ta1 C4 . 2.460(7) ?
    Ta1 C1 . 2.472(8) ?
    Ta1 C5 . 2.481(7) ?
    Ta1 Li1 . 2.681(15) n
    C1 C2 . 1.422(11) ?
    C1 C5 . 1.423(11) ?
    C1 C6 . 1.507(11) ?
    C2 C3 . 1.435(12) ?
    C2 C7 . 1.499(11) ?
    C3 C4 . 1.417(11) ?
    C3 C8 . 1.496(11) ?
    C4 C5 . 1.416(11) ?
    C4 C9 . 1.488(11) ?
    C5 C10 . 1.502(11) ?
    C6 H6A . 0.9800 ?
    C6 H6B . 0.9800 ?
    C6 H6C . 0.9800 ?
    C7 H7A . 0.9800 ?
    C7 H7B . 0.9800 ?
    C7 H7C . 0.9800 ?
    C8 H8A . 0.9800 ?
    C8 H8B . 0.9800 ?
    C8 H8C . 0.9800 ?
    C9 H9A . 0.9800 ?
    C9 H9B . 0.9800 ?
    C9 H9C . 0.9800 ?
    C10 H10A . 0.9800 ?
    C10 H10B . 0.9800 ?
    C10 H10C . 0.9800 ?
    N1 C11 . 1.405(10) ?
    Li1 N1 . 2.048(16) y
    Li1 N2 . 2.062(16) y
    Li1 O1 . 1.910(19) y
    C11 C12 . 1.412(10) ?
    C11 C16 . 1.418(10) ?
    C11 Li1 . 2.641(17) ?
    C12 C13 . 1.366(11) ?
    C12 H12A . 0.9500 ?
    C13 C14 . 1.382(13) ?
    C13 H13A . 0.9500 ?
    C14 C15 . 1.387(12) ?
    C14 H14A . 0.9500 ?
    C15 C16 . 1.394(11) ?
    C15 H15A . 0.9500 ?
    C16 C17 . 1.554(11) ?
    C17 C20 . 1.521(11) ?
    C17 C18 . 1.526(12) ?
    C17 C19 . 1.549(12) ?
    C18 H18A . 0.9800 ?
    C18 H18B . 0.9800 ?
    C18 H18C . 0.9800 ?
    C19 H19A . 0.9800 ?
    C19 H19B . 0.9800 ?
    C19 H19C . 0.9800 ?
    C20 H20A . 0.9800 ?
    C20 H20B . 0.9800 ?
    C20 H20C . 0.9800 ?
    N2 C21 . 1.383(10) ?
    C21 C22 . 1.409(11) ?
    C21 C26 . 1.422(10) ?
    C21 Li1 . 2.740(17) ?
    C22 C23 . 1.389(12) ?
    C22 H22A . 0.9500 ?
    C23 C24 . 1.374(12) ?
    C23 H23A . 0.9500 ?
    C24 C25 . 1.378(12) ?
    C24 H24A . 0.9500 ?
    C25 C26 . 1.386(11) ?
    C25 H25A . 0.9500 ?
    C26 C27 . 1.551(11) ?
    C27 C29 . 1.521(12) ?
    C27 C28 . 1.531(12) ?
    C27 C30 . 1.543(12) ?
    C28 H28A . 0.9800 ?
    C28 H28B . 0.9800 ?
    C28 H28C . 0.9800 ?
    C29 H29A . 0.9800 ?
    C29 H29B . 0.9800 ?
    C29 H29C . 0.9800 ?
    C30 H30A . 0.9800 ?
    C30 H30B . 0.9800 ?
    C30 H30C . 0.9800 ?
    O1 C50 . 1.46(3) ?
    O1 C60 . 1.527(18) ?
    C50 C51 . 1.32(3) ?
    C50 H50A . 0.9900 ?
    C50 H50B . 0.9900 ?
    C51 H51A . 0.9800 ?
    C51 H51B . 0.9800 ?
    C51 H51C . 0.9800 ?
    C61 C60 . 1.54(4) ?
    C61 H61A . 0.9800 ?
    C61 H61B . 0.9800 ?
    C61 H61C . 0.9800 ?
    C60 H60A . 0.9900 ?
    C60 H60B . 0.9900 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    N1 Ta1 N2 . . 99.8(3) ?
    N1 Ta1 Cl1 . . 102.76(19) ?
    N2 Ta1 Cl1 . . 104.27(18) ?
    N1 Ta1 C3 . . 105.3(3) ?
    N2 Ta1 C3 . . 99.1(3) ?
    Cl1 Ta1 C3 . . 139.54(19) ?
    N1 Ta1 C2 . . 89.2(3) ?
    N2 Ta1 C2 . . 132.6(3) ?
    Cl1 Ta1 C2 . . 119.0(2) ?
    C3 Ta1 C2 . . 34.5(3) ?
    N1 Ta1 C4 . . 139.1(3) ?
    N2 Ta1 C4 . . 90.8(3) ?
    Cl1 Ta1 C4 . . 112.73(18) ?
    C3 Ta1 C4 . . 33.9(3) ?
    C2 Ta1 C4 . . 56.4(3) ?
    N1 Ta1 C1 . . 108.5(3) ?
    N2 Ta1 C1 . . 146.2(3) ?
    Cl1 Ta1 C1 . . 87.41(19) ?
    C3 Ta1 C1 . . 56.3(3) ?
    C2 Ta1 C1 . . 33.7(3) ?
    C4 Ta1 C1 . . 55.7(3) ?
    N1 Ta1 C5 . . 141.7(3) ?
    N2 Ta1 C5 . . 115.1(3) ?
    Cl1 Ta1 C5 . . 84.18(19) ?
    C3 Ta1 C5 . . 55.9(3) ?
    C2 Ta1 C5 . . 55.9(3) ?
    C4 Ta1 C5 . . 33.3(3) ?
    C1 Ta1 C5 . . 33.4(2) ?
    N1 Ta1 Li1 . . 49.7(4) ?
    N2 Ta1 Li1 . . 50.1(4) ?
    Cl1 Ta1 Li1 . . 109.3(4) ?
    C3 Ta1 Li1 . . 111.0(4) ?
    C2 Ta1 Li1 . . 122.5(4) ?
    C4 Ta1 Li1 . . 128.3(4) ?
    C1 Ta1 Li1 . . 154.2(4) ?
    C5 Ta1 Li1 . . 161.4(4) ?
    C2 C1 C5 . . 108.1(7) ?
    C2 C1 C6 . . 125.2(7) ?
    C5 C1 C6 . . 126.6(7) ?
    C2 C1 Ta1 . . 71.9(4) ?
    C5 C1 Ta1 . . 73.7(4) ?
    C6 C1 Ta1 . . 122.6(5) ?
    C1 C2 C3 . . 107.2(7) ?
    C1 C2 C7 . . 126.0(8) ?
    C3 C2 C7 . . 126.8(8) ?
    C1 C2 Ta1 . . 74.5(4) ?
    C3 C2 Ta1 . . 71.5(4) ?
    C7 C2 Ta1 . . 120.7(5) ?
    C4 C3 C2 . . 108.4(7) ?
    C4 C3 C8 . . 126.0(8) ?
    C2 C3 C8 . . 125.1(7) ?
    C4 C3 Ta1 . . 75.2(4) ?
    C2 C3 Ta1 . . 74.0(4) ?
    C8 C3 Ta1 . . 123.9(6) ?
    C5 C4 C3 . . 107.9(7) ?
    C5 C4 C9 . . 126.4(7) ?
    C3 C4 C9 . . 125.7(7) ?
    C5 C4 Ta1 . . 74.2(4) ?
    C3 C4 Ta1 . . 71.0(4) ?
    C9 C4 Ta1 . . 121.7(5) ?
    C4 C5 C1 . . 108.4(7) ?
    C4 C5 C10 . . 125.5(7) ?
    C1 C5 C10 . . 126.1(7) ?
    C4 C5 Ta1 . . 72.5(4) ?
    C1 C5 Ta1 . . 72.9(4) ?
    C10 C5 Ta1 . . 123.0(5) ?
    C1 C6 H6A . . 109.5 ?
    C1 C6 H6B . . 109.5 ?
    H6A C6 H6B . . 109.5 ?
    C1 C6 H6C . . 109.5 ?
    H6A C6 H6C . . 109.5 ?
    H6B C6 H6C . . 109.5 ?
    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 ?
    C3 C8 H8A . . 109.5 ?
    C3 C8 H8B . . 109.5 ?
    H8A C8 H8B . . 109.5 ?
    C3 C8 H8C . . 109.5 ?
    H8A C8 H8C . . 109.5 ?
    H8B C8 H8C . . 109.5 ?
    C4 C9 H9A . . 109.5 ?
    C4 C9 H9B . . 109.5 ?
    H9A C9 H9B . . 109.5 ?
    C4 C9 H9C . . 109.5 ?
    H9A C9 H9C . . 109.5 ?
    H9B C9 H9C . . 109.5 ?
    C5 C10 H10A . . 109.5 ?
    C5 C10 H10B . . 109.5 ?
    H10A C10 H10B . . 109.5 ?
    C5 C10 H10C . . 109.5 ?
    H10A C10 H10C . . 109.5 ?
    H10B C10 H10C . . 109.5 ?
    C11 N1 Ta1 . . 165.7(5) ?
    C11 N1 Li1 . . 98.1(6) ?
    Ta1 N1 Li1 . . 87.0(5) ?
    N1 C11 C12 . . 116.9(7) ?
    N1 C11 C16 . . 124.3(6) ?
    C12 C11 C16 . . 118.8(7) ?
    N1 C11 Li1 . . 50.1(5) ?
    C12 C11 Li1 . . 89.8(6) ?
    C16 C11 Li1 . . 128.5(6) ?
    C13 C12 C11 . . 122.6(8) ?
    C13 C12 H12A . . 118.7 ?
    C11 C12 H12A . . 118.7 ?
    C12 C13 C14 . . 118.6(8) ?
    C12 C13 H13A . . 120.7 ?
    C14 C13 H13A . . 120.7 ?
    C13 C14 C15 . . 120.1(8) ?
    C13 C14 H14A . . 120.0 ?
    C15 C14 H14A . . 120.0 ?
    C14 C15 C16 . . 122.8(8) ?
    C14 C15 H15A . . 118.6 ?
    C16 C15 H15A . . 118.6 ?
    C15 C16 C11 . . 117.0(7) ?
    C15 C16 C17 . . 120.6(7) ?
    C11 C16 C17 . . 122.4(7) ?
    C20 C17 C18 . . 108.0(7) ?
    C20 C17 C19 . . 106.9(7) ?
    C18 C17 C19 . . 110.3(7) ?
    C20 C17 C16 . . 112.0(7) ?
    C18 C17 C16 . . 111.2(7) ?
    C19 C17 C16 . . 108.4(7) ?
    C17 C18 H18A . . 109.5 ?
    C17 C18 H18B . . 109.5 ?
    H18A C18 H18B . . 109.5 ?
    C17 C18 H18C . . 109.5 ?
    H18A C18 H18C . . 109.5 ?
    H18B C18 H18C . . 109.5 ?
    C17 C19 H19A . . 109.5 ?
    C17 C19 H19B . . 109.5 ?
    H19A C19 H19B . . 109.5 ?
    C17 C19 H19C . . 109.5 ?
    H19A C19 H19C . . 109.5 ?
    H19B C19 H19C . . 109.5 ?
    C17 C20 H20A . . 109.5 ?
    C17 C20 H20B . . 109.5 ?
    H20A C20 H20B . . 109.5 ?
    C17 C20 H20C . . 109.5 ?
    H20A C20 H20C . . 109.5 ?
    H20B C20 H20C . . 109.5 ?
    C21 N2 Ta1 . . 163.4(5) ?
    C21 N2 Li1 . . 103.6(6) ?
    Ta1 N2 Li1 . . 86.2(5) ?
    N2 C21 C22 . . 117.3(7) ?
    N2 C21 C26 . . 125.1(7) ?
    C22 C21 C26 . . 117.5(7) ?
    N2 C21 Li1 . . 47.0(5) ?
    C22 C21 Li1 . . 94.7(6) ?
    C26 C21 Li1 . . 125.2(6) ?
    C23 C22 C21 . . 122.7(8) ?
    C23 C22 H22A . . 118.7 ?
    C21 C22 H22A . . 118.7 ?
    C24 C23 C22 . . 119.0(8) ?
    C24 C23 H23A . . 120.5 ?
    C22 C23 H23A . . 120.5 ?
    C23 C24 C25 . . 119.2(8) ?
    C23 C24 H24A . . 120.4 ?
    C25 C24 H24A . . 120.4 ?
    C24 C25 C26 . . 123.7(8) ?
    C24 C25 H25A . . 118.1 ?
    C26 C25 H25A . . 118.1 ?
    C25 C26 C21 . . 117.8(7) ?
    C25 C26 C27 . . 120.6(7) ?
    C21 C26 C27 . . 121.6(7) ?
    C29 C27 C28 . . 107.6(7) ?
    C29 C27 C30 . . 111.2(7) ?
    C28 C27 C30 . . 106.7(7) ?
    C29 C27 C26 . . 110.8(7) ?
    C28 C27 C26 . . 111.3(7) ?
    C30 C27 C26 . . 109.2(7) ?
    C27 C28 H28A . . 109.5 ?
    C27 C28 H28B . . 109.5 ?
    H28A C28 H28B . . 109.5 ?
    C27 C28 H28C . . 109.5 ?
    H28A C28 H28C . . 109.5 ?
    H28B C28 H28C . . 109.5 ?
    C27 C29 H29A . . 109.5 ?
    C27 C29 H29B . . 109.5 ?
    H29A C29 H29B . . 109.5 ?
    C27 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 ?
    O1 Li1 N1 . . 135.5(9) ?
    O1 Li1 N2 . . 136.9(9) ?
    N1 Li1 N2 . . 86.9(6) ?
    O1 Li1 C11 . . 105.7(8) ?
    N1 Li1 C11 . . 31.8(3) ?
    N2 Li1 C11 . . 117.4(7) ?
    O1 Li1 Ta1 . . 172.1(10) ?
    N1 Li1 Ta1 . . 43.3(3) ?
    N2 Li1 Ta1 . . 43.6(3) ?
    C11 Li1 Ta1 . . 74.5(4) ?
    O1 Li1 C21 . . 109.4(7) ?
    N1 Li1 C21 . . 115.1(7) ?
    N2 Li1 C21 . . 29.4(3) ?
    C11 Li1 C21 . . 142.7(6) ?
    Ta1 Li1 C21 . . 72.5(4) ?
    C50 O1 C60 . . 101(2) ?
    C50 O1 Li1 . . 126.2(18) ?
    C60 O1 Li1 . . 116.3(19) ?
    C51 C50 O1 . . 110(3) ?
    C51 C50 H50A . . 109.7 ?
    O1 C50 H50A . . 109.7 ?
    C51 C50 H50B . . 109.7 ?
    O1 C50 H50B . . 109.7 ?
    H50A C50 H50B . . 108.2 ?
    C50 C51 H51A . . 109.5 ?
    C50 C51 H51B . . 109.5 ?
    H51A C51 H51B . . 109.5 ?
    C50 C51 H51C . . 109.5 ?
    H51A C51 H51C . . 109.5 ?
    H51B C51 H51C . . 109.5 ?
    C60 C61 H61A . . 109.5 ?
    C60 C61 H61B . . 109.5 ?
    H61A C61 H61B . . 109.5 ?
    C60 C61 H61C . . 109.5 ?
    H61A C61 H61C . . 109.5 ?
    H61B C61 H61C . . 109.5 ?
    O1 C60 C61 . . 77.0(18) ?
    O1 C60 H60A . . 115.7 ?
    C61 C60 H60A . . 115.7 ?
    O1 C60 H60B . . 115.7 ?
    C61 C60 H60B . . 115.7 ?
    H60A C60 H60B . . 112.7 ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    C12 H12A Cl1 8_765 0.95 2.89 3.593(8) 132
data_global
_journal_date_recd_electronic     2011-03-29
_journal_date_accepted     2011-04-26
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2011
_journal_volume     67
_journal_issue      6
_journal_page_first     m688
_journal_page_last     m689
_journal_paper_category     QM
_journal_coeditor_code     HB5832
_publ_contact_author_name     'Jacqueline M. Cole'
_publ_contact_author_address
;
Cavendish Laboratory, University of Cambridge,
J. J. Thomson Avenue, Cambridge, CB3 0HE. UK'
;
_publ_contact_author_email     'jmc61@cam.ac.uk'
_publ_contact_author_fax     '+44 (0)1223 337470'
_publ_contact_author_phone     '+44 (0)1223 350266'
_publ_section_title
;\
Bis(μ-2-tert-butylphenylimido-1:2κ²N:N)chlorido-\
2κCl-(diethyl
ether-1κO)(2η⁵-pentamethylcyclopentadienyl)lithiumtantalum(V)
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Cole, Jacqueline M.'
;
Alternative address: Department of Chemistry,
University of New Brunswick,
PO Box 4400,
Fredericton,
NB,
Canada E3B 5A3.
;
;
Cavendish Laboratory,
University of Cambridge,
J. J. Thomson Avenue,
Cambridge CB3 0HE
England
;
    'Chan, Michael C. W.' .
;
Department of Biology and Chemistry,
City University of Hong Kong,
Tat Chee Avenue, Kowloon Tong, Kowloon, Hong Kong
;
    'Gibson, Vernon C.' .
;
Department of Chemistry,
Imperial College London,
Exhibition Road,
London SW7 2AZ
England
;
    'Howard, Judith A. K.' .
;
Department of Chemistry,
University of Durham,
South Road,
Durham DH1 3LE
England
;
