#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:46:51 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179204 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/38/4313866.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4313866
loop_
_publ_author_name
'David R. Manke'
'Daniel G. Nocera'
_publ_contact_author             'Daniel G. Nocera'
_publ_contact_author_email       nocera@mit.edu
_publ_section_title
;
 Bis(alkylamido)phenylborane Complexes of Zirconium, Hafnium, and Vanadium
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4431
_journal_page_last               4436
_journal_paper_doi               10.1021/ic0340478
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C42 H69 B3 Hf Li2 N6'
_chemical_formula_weight         882.83
_chemical_name_systematic
Dilithio-tris(bis(tert-butylamido)phenylborane)-hafnium
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1198(6)
_cell_length_b                   19.8226(12)
_cell_length_c                   22.2641(13)
_cell_measurement_temperature    183(2)
_cell_volume                     4466.2(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0811
_diffrn_reflns_av_sigmaI/netI    0.1017
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18446
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    2.371
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1824
_exptl_crystal_preparation       pentane
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.270
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.018(11)
_refine_ls_extinction_coef       0.00000(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         6428
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          1.633
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0719
_reflns_number_gt                5345
_reflns_number_total             6428
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0340478rom20030428_120204_4.cif
_cod_data_source_block           compd4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4313866
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'
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
Hf1 Hf 0.69230(3) 0.779875(17) 0.209679(15) 0.02628(10) Uani 1 1 d . . .
N1 N 0.7990(8) 0.9043(3) 0.2351(3) 0.0293(16) Uani 1 1 d . . .
N2 N 0.6230(6) 0.8739(3) 0.1702(3) 0.0232(18) Uani 1 1 d . . .
N3 N 0.8036(7) 0.7352(3) 0.1437(2) 0.0260(15) Uani 1 1 d . . .
N4 N 0.5942(6) 0.6967(3) 0.1805(3) 0.0257(19) Uani 1 1 d . . .
N5 N 0.7773(5) 0.7499(3) 0.2962(3) 0.0252(16) Uani 1 1 d . . .
N6 N 0.5884(6) 0.8181(3) 0.3076(3) 0.0252(18) Uani 1 1 d . . .
B1 B 0.7372(9) 0.9178(5) 0.1791(5) 0.031(3) Uani 1 1 d . . .
B2 B 0.7028(12) 0.6838(5) 0.1402(4) 0.033(2) Uani 1 1 d . . .
B3 B 0.6593(8) 0.7620(5) 0.3334(4) 0.029(3) Uani 1 1 d . . .
C1 C 0.9158(8) 0.9427(4) 0.2599(4) 0.038(2) Uani 1 1 d . . .
C2 C 0.9643(10) 0.9099(5) 0.3191(4) 0.061(3) Uani 1 1 d . . .
H2A H 0.8912 0.9082 0.3480 0.091 Uiso 1 1 calc R . .
H2B H 1.0368 0.9367 0.3359 0.091 Uiso 1 1 calc R . .
H2C H 0.9955 0.8640 0.3109 0.091 Uiso 1 1 calc R . .
C3 C 0.8797(8) 1.0152(4) 0.2760(4) 0.044(3) Uani 1 1 d . . .
H3A H 0.8046 1.0152 0.3038 0.065 Uiso 1 1 calc R . .
H3B H 0.8557 1.0398 0.2394 0.065 Uiso 1 1 calc R . .
H3C H 0.9556 1.0372 0.2951 0.065 Uiso 1 1 calc R . .
C4 C 1.0362(7) 0.9441(4) 0.2169(4) 0.046(2) Uani 1 1 d . . .
H4A H 1.0607 0.8978 0.2062 0.069 Uiso 1 1 calc R . .
H4B H 1.1109 0.9662 0.2368 0.069 Uiso 1 1 calc R . .
H4C H 1.0131 0.9691 0.1804 0.069 Uiso 1 1 calc R . .
C5 C 0.5180(8) 0.8847(4) 0.1232(4) 0.035(2) Uani 1 1 d . . .
C6 C 0.4533(8) 0.9547(4) 0.1308(4) 0.046(3) Uani 1 1 d . . .
H6A H 0.5206 0.9899 0.1263 0.069 Uiso 1 1 calc R . .
H6B H 0.4132 0.9580 0.1708 0.069 Uiso 1 1 calc R . .
H6C H 0.3848 0.9608 0.1001 0.069 Uiso 1 1 calc R . .
C7 C 0.5688(9) 0.8775(6) 0.0598(4) 0.066(3) Uani 1 1 d . . .
H7A H 0.6396 0.9104 0.0529 0.099 Uiso 1 1 calc R . .
H7B H 0.4966 0.8858 0.0314 0.099 Uiso 1 1 calc R . .
H7C H 0.6032 0.8318 0.0538 0.099 Uiso 1 1 calc R . .
C8 C 0.4074(8) 0.8326(4) 0.1311(4) 0.041(3) Uani 1 1 d . . .
H8A H 0.3711 0.8359 0.1718 0.062 Uiso 1 1 calc R . .
H8B H 0.4430 0.7871 0.1247 0.062 Uiso 1 1 calc R . .
H8C H 0.3373 0.8413 0.1017 0.062 Uiso 1 1 calc R . .
C9 C 0.9199(8) 0.7424(4) 0.1035(4) 0.033(2) Uani 1 1 d . . .
C10 C 1.0063(9) 0.6790(4) 0.0997(4) 0.046(3) Uani 1 1 d . . .
H10A H 1.0367 0.6666 0.1400 0.069 Uiso 1 1 calc R . .
H10B H 1.0828 0.6880 0.0739 0.069 Uiso 1 1 calc R . .
H10C H 0.9545 0.6418 0.0827 0.069 Uiso 1 1 calc R . .
C11 C 1.0054(8) 0.7994(4) 0.1269(4) 0.041(3) Uani 1 1 d . . .
H11A H 1.0370 0.7883 0.1673 0.062 Uiso 1 1 calc R . .
H11B H 0.9533 0.8411 0.1285 0.062 Uiso 1 1 calc R . .
H11C H 1.0811 0.8058 0.1001 0.062 Uiso 1 1 calc R . .
C12 C 0.8740(8) 0.7613(4) 0.0393(3) 0.046(3) Uani 1 1 d . . .
H12A H 0.8194 0.8021 0.0410 0.069 Uiso 1 1 calc R . .
H12B H 0.8221 0.7242 0.0224 0.069 Uiso 1 1 calc R . .
H12C H 0.9514 0.7697 0.0139 0.069 Uiso 1 1 calc R . .
C13 C 0.4769(8) 0.6520(4) 0.1908(3) 0.033(2) Uani 1 1 d . . .
C14 C 0.4001(8) 0.6379(5) 0.1323(4) 0.048(3) Uani 1 1 d . . .
H14A H 0.3716 0.6807 0.1145 0.072 Uiso 1 1 calc R . .
H14B H 0.3225 0.6102 0.1413 0.072 Uiso 1 1 calc R . .
H14C H 0.4574 0.6140 0.1039 0.072 Uiso 1 1 calc R . .
C15 C 0.5224(8) 0.5844(4) 0.2168(4) 0.045(2) Uani 1 1 d . . .
H15A H 0.5715 0.5922 0.2540 0.068 Uiso 1 1 calc R . .
H15B H 0.5796 0.5615 0.1877 0.068 Uiso 1 1 calc R . .
H15C H 0.4451 0.5561 0.2252 0.068 Uiso 1 1 calc R . .
C16 C 0.3856(8) 0.6859(4) 0.2356(4) 0.046(3) Uani 1 1 d . . .
H16A H 0.4336 0.6943 0.2730 0.068 Uiso 1 1 calc R . .
H16B H 0.3098 0.6565 0.2436 0.068 Uiso 1 1 calc R . .
H16C H 0.3543 0.7288 0.2190 0.068 Uiso 1 1 calc R . .
C17 C 0.8849(8) 0.7015(4) 0.3103(3) 0.034(3) Uani 1 1 d . . .
C18 C 0.9996(7) 0.7124(5) 0.2682(3) 0.042(2) Uani 1 1 d . . .
H18A H 0.9698 0.7065 0.2267 0.063 Uiso 1 1 calc R . .
H18B H 1.0693 0.6796 0.2771 0.063 Uiso 1 1 calc R . .
H18C H 1.0342 0.7582 0.2735 0.063 Uiso 1 1 calc R . .
C19 C 0.8375(8) 0.6280(4) 0.3028(4) 0.050(3) Uani 1 1 d . . .
H19A H 0.8035 0.6216 0.2620 0.075 Uiso 1 1 calc R . .
H19B H 0.7672 0.6186 0.3319 0.075 Uiso 1 1 calc R . .
H19C H 0.9117 0.5972 0.3097 0.075 Uiso 1 1 calc R . .
C20 C 0.9377(8) 0.7104(5) 0.3744(3) 0.056(3) Uani 1 1 d . . .
H20A H 0.9687 0.7569 0.3797 0.085 Uiso 1 1 calc R . .
H20B H 1.0111 0.6791 0.3811 0.085 Uiso 1 1 calc R . .
H20C H 0.8669 0.7011 0.4032 0.085 Uiso 1 1 calc R . .
C21 C 0.4709(8) 0.8500(4) 0.3380(4) 0.031(2) Uani 1 1 d . . .
C22 C 0.5212(11) 0.9011(6) 0.3851(5) 0.093(5) Uani 1 1 d . . .
H22A H 0.4457 0.9221 0.4053 0.139 Uiso 1 1 calc R . .
H22B H 0.5740 0.9359 0.3651 0.139 Uiso 1 1 calc R . .
H22C H 0.5760 0.8776 0.4148 0.139 Uiso 1 1 calc R . .
C23 C 0.3887(8) 0.8910(5) 0.2944(5) 0.062(3) Uani 1 1 d . . .
H23A H 0.3513 0.8610 0.2637 0.092 Uiso 1 1 calc R . .
H23B H 0.4446 0.9250 0.2751 0.092 Uiso 1 1 calc R . .
H23C H 0.3169 0.9134 0.3161 0.092 Uiso 1 1 calc R . .
C24 C 0.3749(9) 0.8024(5) 0.3661(5) 0.080(4) Uani 1 1 d . . .
H24A H 0.3439 0.7701 0.3359 0.120 Uiso 1 1 calc R . .
H24B H 0.2995 0.8277 0.3820 0.120 Uiso 1 1 calc R . .
H24C H 0.4183 0.7780 0.3989 0.120 Uiso 1 1 calc R . .
C25 C 0.7763(7) 0.9767(4) 0.1319(3) 0.024(2) Uani 1 1 d . . .
C26 C 0.7382(7) 1.0436(4) 0.1426(4) 0.035(2) Uani 1 1 d . . .
H26A H 0.6895 1.0535 0.1780 0.042 Uiso 1 1 calc R . .
C27 C 0.7681(8) 1.0956(4) 0.1041(4) 0.039(2) Uani 1 1 d . . .
H27A H 0.7382 1.1400 0.1125 0.046 Uiso 1 1 calc R . .
C28 C 0.8421(8) 1.0830(5) 0.0528(4) 0.043(3) Uani 1 1 d . . .
H28A H 0.8646 1.1187 0.0263 0.052 Uiso 1 1 calc R . .
C29 C 0.8830(8) 1.0172(5) 0.0409(4) 0.046(3) Uani 1 1 d . . .
H29A H 0.9329 1.0075 0.0058 0.055 Uiso 1 1 calc R . .
C30 C 0.8509(7) 0.9668(4) 0.0800(4) 0.035(2) Uani 1 1 d . . .
H30A H 0.8811 0.9224 0.0714 0.042 Uiso 1 1 calc R . .
C31 C 0.7123(8) 0.6203(4) 0.0952(3) 0.026(2) Uani 1 1 d . . .
C32 C 0.6618(7) 0.6233(4) 0.0364(3) 0.029(2) Uani 1 1 d . . .
H32A H 0.6177 0.6629 0.0231 0.035 Uiso 1 1 calc R . .
C33 C 0.6757(9) 0.5696(4) -0.0023(3) 0.036(2) Uani 1 1 d . . .
H33A H 0.6416 0.5730 -0.0419 0.043 Uiso 1 1 calc R . .
C34 C 0.7374(8) 0.5113(4) 0.0151(4) 0.038(3) Uani 1 1 d . . .
H34A H 0.7452 0.4744 -0.0119 0.045 Uiso 1 1 calc R . .
C35 C 0.7879(9) 0.5072(4) 0.0722(4) 0.036(2) Uani 1 1 d . . .
H35A H 0.8334 0.4676 0.0846 0.043 Uiso 1 1 calc R . .
C36 C 0.7729(7) 0.5600(4) 0.1118(4) 0.033(2) Uani 1 1 d . . .
H36A H 0.8050 0.5553 0.1516 0.039 Uiso 1 1 calc R . .
C37 C 0.6310(7) 0.7245(5) 0.3941(3) 0.029(2) Uani 1 1 d . . .
C38 C 0.5644(8) 0.6643(5) 0.4008(4) 0.036(2) Uani 1 1 d . . .
H38A H 0.5327 0.6427 0.3656 0.044 Uiso 1 1 calc R . .
C39 C 0.5409(9) 0.6335(5) 0.4548(4) 0.047(3) Uani 1 1 d . . .
H39A H 0.4971 0.5911 0.4565 0.056 Uiso 1 1 calc R . .
C40 C 0.5824(9) 0.6656(5) 0.5070(4) 0.046(3) Uani 1 1 d . . .
H40A H 0.5638 0.6462 0.5451 0.056 Uiso 1 1 calc R . .
C41 C 0.6493(7) 0.7243(5) 0.5036(3) 0.043(2) Uani 1 1 d . . .
H41A H 0.6797 0.7452 0.5394 0.052 Uiso 1 1 calc R . .
C42 C 0.6742(8) 0.7546(4) 0.4490(3) 0.036(2) Uani 1 1 d . . .
H42A H 0.7209 0.7961 0.4479 0.043 Uiso 1 1 calc R . .
Li1 Li 0.6048(14) 0.9035(7) 0.2566(7) 0.035(4) Uani 1 1 d . . .
Li2 Li 0.7879(15) 0.8508(6) 0.3092(6) 0.035(4) Uani 1 1 d . . .
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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
Hf Hf -0.5830 6.1852 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 Hf1 N3 71.8(2) . . ?
N4 Hf1 N2 114.1(2) . . ?
N3 Hf1 N2 104.9(2) . . ?
N4 Hf1 N5 104.7(2) . . ?
N3 Hf1 N5 107.2(2) . . ?
N2 Hf1 N5 135.6(2) . . ?
N4 Hf1 N6 108.4(2) . . ?
N3 Hf1 N6 166.4(2) . . ?
N2 Hf1 N6 87.6(2) . . ?
N5 Hf1 N6 59.2(2) . . ?
N4 Hf1 N1 170.1(2) . . ?
N3 Hf1 N1 108.6(2) . . ?
N2 Hf1 N1 56.1(2) . . ?
N5 Hf1 N1 84.77(19) . . ?
N6 Hf1 N1 73.62(19) . . ?
B1 N1 C1 124.9(7) . . ?
B1 N1 Li2 144.4(8) . . ?
C1 N1 Li2 90.5(6) . . ?
B1 N1 Li1 77.4(7) . . ?
C1 N1 Li1 132.6(7) . . ?
Li2 N1 Li1 75.0(7) . . ?
B1 N1 Hf1 79.3(5) . . ?
C1 N1 Hf1 146.5(5) . . ?
Li2 N1 Hf1 70.5(4) . . ?
Li1 N1 Hf1 70.2(5) . . ?
B1 N2 C5 124.7(7) . . ?
B1 N2 Li1 76.6(7) . . ?
C5 N2 Li1 123.7(7) . . ?
B1 N2 Hf1 101.5(5) . . ?
C5 N2 Hf1 129.0(5) . . ?
Li1 N2 Hf1 83.9(5) . . ?
B2 N3 C9 126.6(6) . . ?
B2 N3 Hf1 87.5(5) . . ?
C9 N3 Hf1 145.5(5) . . ?
B2 N4 C13 126.4(7) . . ?
B2 N4 Hf1 88.3(5) . . ?
C13 N4 Hf1 144.9(5) . . ?
B3 N5 C17 125.6(7) . . ?
B3 N5 Li2 78.5(6) . . ?
C17 N5 Li2 124.7(6) . . ?
B3 N5 Hf1 97.5(5) . . ?
C17 N5 Hf1 130.5(5) . . ?
Li2 N5 Hf1 83.0(4) . . ?
B3 N6 C21 122.4(6) . . ?
B3 N6 Li1 145.0(7) . . ?
C21 N6 Li1 88.1(6) . . ?
B3 N6 Li2 75.8(5) . . ?
C21 N6 Li2 128.0(6) . . ?
Li1 N6 Li2 71.3(6) . . ?
B3 N6 Hf1 84.6(4) . . ?
C21 N6 Hf1 147.0(5) . . ?
Li1 N6 Hf1 74.8(4) . . ?
Li2 N6 Hf1 73.2(4) . . ?
N1 B1 N2 110.9(8) . . ?
N1 B1 C25 126.7(8) . . ?
N2 B1 C25 122.3(8) . . ?
N3 B2 N4 112.3(7) . . ?
N3 B2 C31 122.9(8) . . ?
N4 B2 C31 124.8(9) . . ?
N6 B3 N5 107.8(7) . . ?
N6 B3 C37 128.1(7) . . ?
N5 B3 C37 123.7(7) . . ?
N1 C1 C3 111.9(7) . . ?
N1 C1 C2 110.3(7) . . ?
C3 C1 C2 105.8(7) . . ?
N1 C1 C4 113.4(7) . . ?
C3 C1 C4 108.5(7) . . ?
C2 C1 C4 106.5(7) . . ?
N2 C5 C7 113.3(7) . . ?
N2 C5 C8 109.9(7) . . ?
C7 C5 C8 107.0(7) . . ?
N2 C5 C6 110.6(7) . . ?
C7 C5 C6 109.3(8) . . ?
C8 C5 C6 106.5(7) . . ?
N3 C9 C11 108.5(6) . . ?
N3 C9 C10 113.9(6) . . ?
C11 C9 C10 107.8(6) . . ?
N3 C9 C12 110.0(6) . . ?
C11 C9 C12 107.9(7) . . ?
C10 C9 C12 108.5(7) . . ?
N4 C13 C16 108.7(6) . . ?
N4 C13 C15 109.7(6) . . ?
C16 C13 C15 108.8(6) . . ?
N4 C13 C14 112.1(6) . . ?
C16 C13 C14 109.1(7) . . ?
C15 C13 C14 108.2(7) . . ?
N5 C17 C18 109.9(6) . . ?
N5 C17 C20 112.2(7) . . ?
C18 C17 C20 107.1(6) . . ?
N5 C17 C19 111.0(6) . . ?
C18 C17 C19 107.9(7) . . ?
C20 C17 C19 108.6(7) . . ?
C24 C21 N6 116.0(7) . . ?
C24 C21 C23 104.5(7) . . ?
N6 C21 C23 111.7(6) . . ?
C24 C21 C22 110.2(8) . . ?
N6 C21 C22 108.6(7) . . ?
C23 C21 C22 105.3(8) . . ?
C30 C25 C26 115.0(7) . . ?
C30 C25 B1 124.7(7) . . ?
C26 C25 B1 120.2(7) . . ?
C27 C26 C25 122.9(8) . . ?
C26 C27 C28 119.8(8) . . ?
C27 C28 C29 119.1(8) . . ?
C30 C29 C28 119.5(8) . . ?
C29 C30 C25 123.7(8) . . ?
C36 C31 C32 116.3(7) . . ?
C36 C31 B2 122.1(7) . . ?
C32 C31 B2 121.6(7) . . ?
C33 C32 C31 120.8(7) . . ?
C34 C33 C32 121.5(8) . . ?
C33 C34 C35 118.9(8) . . ?
C34 C35 C36 120.3(8) . . ?
C35 C36 C31 122.1(8) . . ?
C38 C37 C42 114.6(7) . . ?
C38 C37 B3 126.4(8) . . ?
C42 C37 B3 118.9(8) . . ?
C39 C38 C37 124.6(9) . . ?
C38 C39 C40 118.5(9) . . ?
C41 C40 C39 119.9(8) . . ?
C40 C41 C42 121.1(8) . . ?
C41 C42 C37 121.2(8) . . ?
N2 Li1 N1 71.8(5) . . ?
N2 Li1 N6 107.2(7) . . ?
N1 Li1 N6 102.5(7) . . ?
N1 Li2 N5 114.6(7) . . ?
N1 Li2 N6 101.8(7) . . ?
N5 Li2 N6 69.2(5) . . ?
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
Hf1 N4 2.031(6) . ?
Hf1 N3 2.052(6) . ?
Hf1 N2 2.177(6) . ?
Hf1 N5 2.193(6) . ?
Hf1 N6 2.536(6) . ?
Hf1 N1 2.752(6) . ?
N1 B1 1.419(11) . ?
N1 C1 1.511(10) . ?
N1 Li2 1.966(14) . ?
N1 Li1 2.024(14) . ?
N2 B1 1.460(10) . ?
N2 C5 1.505(10) . ?
N2 Li1 2.022(15) . ?
N3 B2 1.443(12) . ?
N3 C9 1.485(10) . ?
N4 B2 1.441(12) . ?
N4 C13 1.499(9) . ?
N5 B3 1.472(10) . ?
N5 C17 1.484(8) . ?
N5 Li2 2.025(14) . ?
N6 B3 1.443(10) . ?
N6 C21 1.507(9) . ?
N6 Li1 2.044(16) . ?
N6 Li2 2.120(15) . ?
B1 C25 1.621(13) . ?
B2 C31 1.612(11) . ?
B3 C37 1.568(11) . ?
C1 C3 1.525(11) . ?
C1 C2 1.550(11) . ?
C1 C4 1.551(11) . ?
C5 C7 1.510(11) . ?
C5 C8 1.534(11) . ?
C5 C6 1.545(11) . ?
C9 C11 1.516(10) . ?
C9 C10 1.534(10) . ?
C9 C12 1.550(10) . ?
C13 C16 1.517(10) . ?
C13 C15 1.531(10) . ?
C13 C14 1.542(11) . ?
C17 C18 1.508(10) . ?
C17 C20 1.533(10) . ?
C17 C19 1.542(10) . ?
C21 C24 1.492(11) . ?
C21 C23 1.515(11) . ?
C21 C22 1.545(12) . ?
C25 C30 1.393(10) . ?
C25 C26 1.403(10) . ?
C26 C27 1.374(10) . ?
C27 C28 1.388(11) . ?
C28 C29 1.393(11) . ?
C29 C30 1.366(10) . ?
C31 C36 1.392(10) . ?
C31 C32 1.407(9) . ?
C32 C33 1.376(10) . ?
C33 C34 1.368(10) . ?
C34 C35 1.373(10) . ?
C35 C36 1.377(10) . ?
C37 C38 1.378(11) . ?
C37 C42 1.429(10) . ?
C38 C39 1.368(11) . ?
C39 C40 1.391(11) . ?
C40 C41 1.348(12) . ?
C41 C42 1.379(10) . ?
