#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:13:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179236 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/56/4315613.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_4315613
loop_
_publ_author_name
'Soumya Sarkar'
'Kevin P. McGowan'
'Jeffrey A. Culver'
'Adam R. Carlson'
'Jürgen Koller'
'Andrew J. Peloquin'
'Melanie K. Veige'
'Khalil A. Abboud'
'Adam S. Veige'
_publ_section_title
;
 NCN Trianionic Pincer Ligand Precursors: Synthesis of Bimetallic,
 Chelating Diamide, and Pincer Group IV Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5143
_journal_page_last               5156
_journal_paper_doi               10.1021/ic100232s
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C46 H77 Hf Li N2 O6'
_chemical_formula_weight         939.53
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2010-02-03 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.893(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2841(13)
_cell_length_b                   20.515(2)
_cell_length_c                   20.880(2)
_cell_measurement_reflns_used    694
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     4833.0(9)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2 (Bruker, 2008)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL (Bruker, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω 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  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0142
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            68129
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    2.203
_exptl_absorpt_correction_T_max  0.7627
_exptl_absorpt_correction_T_min  0.5550
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'based on measured indexed crystal faces, Bruker SHELXTL  v6.12 (Bruker 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.116
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     521
_refine_ls_number_reflns         11108
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0182
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0206P)²+4.3356P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0443
_refine_ls_wR_factor_ref         0.0464
_reflns_number_gt                10208
_reflns_number_total             11108
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic100232s_si_001_10.cif
_cod_data_source_block           ss50
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_cell_volume        4833(1)
_cod_database_code               4315613
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 -0.117291(6) 1.100434(3) -0.248321(3) 0.01582(3) Uani 1 1 d . . .
N1 N -0.13221(13) 1.08189(7) -0.34858(7) 0.0195(3) Uani 1 1 d . . .
N2 N -0.12780(12) 1.05673(7) -0.15631(6) 0.0162(3) Uani 1 1 d . . .
C1 C -0.13560(13) 0.99361(8) -0.26201(7) 0.0158(3) Uani 1 1 d . . .
C2 C -0.13283(14) 0.96672(8) -0.32351(8) 0.0174(3) Uani 1 1 d . . .
C3 C -0.13566(15) 0.89937(8) -0.33195(8) 0.0203(3) Uani 1 1 d . . .
H3A H -0.1316 0.8813 -0.3737 0.024 Uiso 1 1 calc R . .
C4 C -0.14452(15) 0.85876(8) -0.27881(8) 0.0216(3) Uani 1 1 d . . .
H4A H -0.1473 0.8128 -0.2846 0.026 Uiso 1 1 calc R . .
C5 C -0.14934(15) 0.88483(8) -0.21722(8) 0.0198(3) Uani 1 1 d . . .
H5A H -0.1565 0.8570 -0.1811 0.024 Uiso 1 1 calc R . .
C6 C -0.14352(13) 0.95208(8) -0.20920(7) 0.0160(3) Uani 1 1 d . . .
C7 C -0.12972(16) 1.01635(8) -0.37697(8) 0.0211(3) Uani 1 1 d . . .
H7A H -0.0568 1.0107 -0.4021 0.025 Uiso 1 1 calc R . .
H7B H -0.1990 1.0103 -0.4061 0.025 Uiso 1 1 calc R . .
C8 C -0.14319(15) 0.98663(8) -0.14538(7) 0.0177(3) Uani 1 1 d . . .
H8A H -0.2189 0.9786 -0.1234 0.021 Uiso 1 1 calc R . .
H8B H -0.0777 0.9699 -0.1179 0.021 Uiso 1 1 calc R . .
C9 C -0.14330(17) 1.13381(8) -0.39438(8) 0.0226(3) Uani 1 1 d . . .
C10 C -0.25599(18) 1.16115(10) -0.40864(9) 0.0292(4) Uani 1 1 d . . .
C11 C -0.2636(2) 1.21603(11) -0.44821(10) 0.0384(5) Uani 1 1 d . . .
H11A H -0.3389 1.2351 -0.4567 0.046 Uiso 1 1 calc R . .
C12 C -0.1644(2) 1.24298(10) -0.47509(10) 0.0408(5) Uani 1 1 d . . .
H12A H -0.1710 1.2809 -0.5010 0.049 Uiso 1 1 calc R . .
C13 C -0.0553(2) 1.2145(1) -0.46412(9) 0.0337(4) Uani 1 1 d . . .
H13A H 0.0126 1.2322 -0.4841 0.040 Uiso 1 1 calc R . .
C14 C -0.04220(18) 1.16027(9) -0.42432(8) 0.0249(4) Uani 1 1 d . . .
C15 C -0.36956(19) 1.13106(11) -0.38422(10) 0.0354(5) Uani 1 1 d . . .
H15A H -0.3485 1.1036 -0.3462 0.042 Uiso 1 1 calc R . .
C16 C -0.4626(2) 1.18088(14) -0.36329(13) 0.0522(7) Uani 1 1 d . . .
H16A H -0.4256 1.2128 -0.3344 0.078 Uiso 1 1 calc R . .
H16B H -0.5266 1.1584 -0.3411 0.078 Uiso 1 1 calc R . .
H16C H -0.4952 1.2033 -0.4011 0.078 Uiso 1 1 calc R . .
C17 C -0.4249(2) 1.08615(13) -0.43552(12) 0.0473(6) Uani 1 1 d . . .
H17A H -0.3664 1.0536 -0.4486 0.071 Uiso 1 1 calc R . .
H17B H -0.4494 1.1122 -0.4728 0.071 Uiso 1 1 calc R . .
H17C H -0.4941 1.0640 -0.4179 0.071 Uiso 1 1 calc R . .
C18 C 0.07951(18) 1.13003(9) -0.41728(9) 0.0273(4) Uani 1 1 d . . .
H18A H 0.0776 1.0975 -0.3816 0.033 Uiso 1 1 calc R . .
C19 C 0.1093(2) 1.09389(11) -0.47963(10) 0.0412(5) Uani 1 1 d . . .
H19A H 0.0512 1.0591 -0.4873 0.062 Uiso 1 1 calc R . .
H19B H 0.1888 1.0749 -0.4758 0.062 Uiso 1 1 calc R . .
H19C H 0.1069 1.1246 -0.5156 0.062 Uiso 1 1 calc R . .
C20 C 0.1777(2) 1.17965(12) -0.40232(11) 0.0399(5) Uani 1 1 d . . .
H20A H 0.1535 1.2076 -0.3668 0.060 Uiso 1 1 calc R . .
H20B H 0.1916 1.2065 -0.4403 0.060 Uiso 1 1 calc R . .
H20C H 0.2508 1.1565 -0.3904 0.060 Uiso 1 1 calc R . .
C21 C -0.12232(15) 1.09381(8) -0.09814(8) 0.0182(3) Uani 1 1 d . . .
C22 C -0.01169(16) 1.10653(8) -0.06717(8) 0.0214(3) Uani 1 1 d . . .
C23 C -0.00851(19) 1.14585(10) -0.01260(9) 0.0303(4) Uani 1 1 d . . .
H23A H 0.0655 1.1547 0.0079 0.036 Uiso 1 1 calc R . .
C24 C -0.1106(2) 1.17206(10) 0.01228(9) 0.0346(5) Uani 1 1 d . . .
H24A H -0.1065 1.1995 0.0489 0.041 Uiso 1 1 calc R . .
C25 C -0.21858(19) 1.15819(10) -0.01647(9) 0.0311(4) Uani 1 1 d . . .
H25A H -0.2887 1.1759 0.0012 0.037 Uiso 1 1 calc R . .
C26 C -0.22739(16) 1.11883(9) -0.07081(8) 0.0229(3) Uani 1 1 d . . .
C27 C 0.10295(16) 1.07598(9) -0.08994(9) 0.0243(4) Uani 1 1 d . . .
H27A H 0.0892 1.0595 -0.1345 0.029 Uiso 1 1 calc R . .
C28 C 0.13860(18) 1.01806(10) -0.04753(9) 0.0313(4) Uani 1 1 d . . .
H28A H 0.0760 0.9850 -0.0493 0.047 Uiso 1 1 calc R . .
H28B H 0.1499 1.0329 -0.0032 0.047 Uiso 1 1 calc R . .
H28C H 0.2127 0.9992 -0.0629 0.047 Uiso 1 1 calc R . .
C29 C 0.20783(19) 1.12358(12) -0.09097(12) 0.0415(5) Uani 1 1 d . . .
H29A H 0.1831 1.1642 -0.1119 0.062 Uiso 1 1 calc R . .
H29B H 0.2731 1.1041 -0.1147 0.062 Uiso 1 1 calc R . .
H29C H 0.2343 1.1328 -0.0470 0.062 Uiso 1 1 calc R . .
C30 C -0.34934(17) 1.10210(9) -0.09769(9) 0.0258(4) Uani 1 1 d . . .
H30A H -0.3392 1.0838 -0.1416 0.031 Uiso 1 1 calc R . .
C31 C -0.40895(18) 1.04973(11) -0.05653(10) 0.0343(4) Uani 1 1 d . . .
H31A H -0.3583 1.0110 -0.0543 0.051 Uiso 1 1 calc R . .
H31B H -0.4858 1.0381 -0.0758 0.051 Uiso 1 1 calc R . .
H31C H -0.4207 1.0668 -0.0132 0.051 Uiso 1 1 calc R . .
C32 C -0.43292(19) 1.16114(11) -0.10306(11) 0.0377(5) Uani 1 1 d . . .
H32A H -0.3916 1.1974 -0.1236 0.057 Uiso 1 1 calc R . .
H32B H -0.4574 1.1744 -0.0602 0.057 Uiso 1 1 calc R . .
H32C H -0.5030 1.1493 -0.1288 0.057 Uiso 1 1 calc R . .
C33 C -0.25344(18) 1.18006(9) -0.23779(9) 0.0282(4) Uani 1 1 d . . .
H33A H -0.3326 1.1607 -0.2357 0.042 Uiso 1 1 calc R . .
H33B H -0.2499 1.2095 -0.2747 0.042 Uiso 1 1 calc R . .
H33C H -0.2369 1.2047 -0.1984 0.042 Uiso 1 1 calc R . .
C34 C 0.06203(18) 1.14619(10) -0.24438(9) 0.0304(4) Uani 1 1 d . . .
H34A H 0.1223 1.1132 -0.2534 0.046 Uiso 1 1 calc R . .
H34B H 0.0765 1.1645 -0.2016 0.046 Uiso 1 1 calc R . .
H34C H 0.0661 1.1810 -0.2764 0.046 Uiso 1 1 calc R . .
Li Li 0.3576(3) 0.87665(17) -0.28396(17) 0.0304(7) Uani 1 1 d . . .
O1 O 0.26090(13) 0.91805(10) -0.20991(9) 0.0506(5) Uani 1 1 d . . .
O2 O 0.43447(13) 0.83019(7) -0.20197(6) 0.0334(3) Uani 1 1 d . . .
O3 O 0.49599(12) 0.84415(7) -0.34327(6) 0.0272(3) Uani 1 1 d . . .
O4 O 0.46860(12) 0.96164(7) -0.28691(7) 0.0338(3) Uani 1 1 d . . .
O5 O 0.23024(16) 0.79912(10) -0.30710(8) 0.0536(5) Uani 1 1 d . . .
O6 O 0.25557(18) 0.91380(8) -0.36066(11) 0.0627(6) Uani 1 1 d . . .
C35 C 0.1427(2) 0.9407(2) -0.22264(19) 0.0960(16) Uani 1 1 d . . .
H35A H 0.1135 0.9640 -0.1851 0.144 Uiso 1 1 calc R . .
H35B H 0.0909 0.9034 -0.2319 0.144 Uiso 1 1 calc R . .
H35C H 0.1428 0.9702 -0.2596 0.144 Uiso 1 1 calc R . .
C36 C 0.2702(3) 0.87860(15) -0.15406(14) 0.0610(9) Uani 1 1 d . . .
H36A H 0.2216 0.8387 -0.1593 0.073 Uiso 1 1 calc R . .
H36B H 0.2415 0.9029 -0.1164 0.073 Uiso 1 1 calc R . .
C37 C 0.3972(3) 0.86106(12) -0.14488(10) 0.0470(6) Uani 1 1 d . . .
H37A H 0.4451 0.9007 -0.1365 0.056 Uiso 1 1 calc R . .
H37B H 0.4070 0.8312 -0.1080 0.056 Uiso 1 1 calc R . .
C38 C 0.5553(2) 0.81038(12) -0.19712(11) 0.0418(5) Uani 1 1 d . . .
H38A H 0.5642 0.7778 -0.1631 0.063 Uiso 1 1 calc R . .
H38B H 0.6051 0.8483 -0.1870 0.063 Uiso 1 1 calc R . .
H38C H 0.5798 0.7915 -0.2379 0.063 Uiso 1 1 calc R . .
C39 C 0.4981(2) 0.78950(11) -0.38498(11) 0.0399(5) Uani 1 1 d . . .
H39A H 0.5802 0.7754 -0.3908 0.060 Uiso 1 1 calc R . .
H39B H 0.4631 0.8016 -0.4266 0.060 Uiso 1 1 calc R . .
H39C H 0.4524 0.7538 -0.3664 0.060 Uiso 1 1 calc R . .
C40 C 0.55517(18) 0.89925(10) -0.36924(10) 0.0309(4) Uani 1 1 d . . .
H40A H 0.5051 0.9198 -0.4029 0.037 Uiso 1 1 calc R . .
H40B H 0.6308 0.8856 -0.3886 0.037 Uiso 1 1 calc R . .
C41 C 0.57851(17) 0.94651(10) -0.31606(10) 0.0319(4) Uani 1 1 d . . .
H41A H 0.6338 0.9271 -0.2841 0.038 Uiso 1 1 calc R . .
H41B H 0.6150 0.9867 -0.3331 0.038 Uiso 1 1 calc R . .
C42 C 0.4844(2) 1.00954(12) -0.23817(13) 0.0500(6) Uani 1 1 d . . .
H42A H 0.5135 1.0500 -0.2573 0.075 Uiso 1 1 calc R . .
H42B H 0.5421 0.9938 -0.2062 0.075 Uiso 1 1 calc R . .
H42C H 0.4085 1.0178 -0.2175 0.075 Uiso 1 1 calc R . .
C43 C 0.18546(19) 0.74987(11) -0.26774(11) 0.0376(5) Uani 1 1 d . . .
H43A H 0.1771 0.7095 -0.2924 0.056 Uiso 1 1 calc R . .
H43B H 0.1079 0.7630 -0.2517 0.056 Uiso 1 1 calc R . .
H43C H 0.2401 0.7427 -0.2315 0.056 Uiso 1 1 calc R . .
C44 C 0.1574(2) 0.81224(12) -0.35973(12) 0.0442(6) Uani 1 1 d . . .
H44A H 0.0749 0.8171 -0.3450 0.053 Uiso 1 1 calc R . .
H44B H 0.1596 0.7745 -0.3893 0.053 Uiso 1 1 calc R . .
C45 C 0.1902(3) 0.87010(17) -0.39428(13) 0.0692(10) Uani 1 1 d . . .
H45A H 0.2354 0.8569 -0.4324 0.083 Uiso 1 1 calc R . .
H45B H 0.1169 0.8919 -0.4097 0.083 Uiso 1 1 calc R . .
C46 C 0.2575(3) 0.97707(13) -0.38870(18) 0.0703(10) Uani 1 1 d . . .
H46A H 0.1768 0.9947 -0.3907 0.105 Uiso 1 1 calc R . .
H46B H 0.2890 0.9742 -0.4321 0.105 Uiso 1 1 calc R . .
H46C H 0.3079 1.0059 -0.3626 0.105 Uiso 1 1 calc R . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N2 Hf1 N1 143.89(5) . . ?
N2 Hf1 C1 72.15(5) . . ?
N1 Hf1 C1 72.04(6) . . ?
N2 Hf1 C34 101.98(6) . . ?
N1 Hf1 C34 99.73(6) . . ?
C1 Hf1 C34 120.18(7) . . ?
N2 Hf1 C33 99.77(6) . . ?
N1 Hf1 C33 100.46(6) . . ?
C1 Hf1 C33 131.72(7) . . ?
C34 Hf1 C33 108.09(8) . . ?
C9 N1 C7 114.34(13) . . ?
C9 N1 Hf1 121.77(11) . . ?
C7 N1 Hf1 123.88(10) . . ?
C21 N2 C8 113.08(12) . . ?
C21 N2 Hf1 122.67(10) . . ?
C8 N2 Hf1 124.25(10) . . ?
C6 C1 C2 119.12(15) . . ?
C6 C1 Hf1 120.50(11) . . ?
C2 C1 Hf1 120.29(11) . . ?
C3 C2 C1 120.44(15) . . ?
C3 C2 C7 125.11(15) . . ?
C1 C2 C7 114.43(14) . . ?
C4 C3 C2 119.63(15) . . ?
C4 C3 H3A 120.2 . . ?
C2 C3 H3A 120.2 . . ?
C3 C4 C5 120.64(16) . . ?
C3 C4 H4A 119.7 . . ?
C5 C4 H4A 119.7 . . ?
C6 C5 C4 119.26(16) . . ?
C6 C5 H5A 120.4 . . ?
C4 C5 H5A 120.4 . . ?
C5 C6 C1 120.88(15) . . ?
C5 C6 C8 124.85(15) . . ?
C1 C6 C8 114.27(14) . . ?
N1 C7 C2 108.51(13) . . ?
N1 C7 H7A 110.0 . . ?
C2 C7 H7A 110.0 . . ?
N1 C7 H7B 110.0 . . ?
C2 C7 H7B 110.0 . . ?
H7A C7 H7B 108.4 . . ?
N2 C8 C6 108.76(13) . . ?
N2 C8 H8A 109.9 . . ?
C6 C8 H8A 109.9 . . ?
N2 C8 H8B 109.9 . . ?
C6 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
C10 C9 C14 118.79(16) . . ?
C10 C9 N1 120.14(16) . . ?
C14 C9 N1 121.03(16) . . ?
C11 C10 C9 119.3(2) . . ?
C11 C10 C15 118.80(19) . . ?
C9 C10 C15 121.87(17) . . ?
C12 C11 C10 121.5(2) . . ?
C12 C11 H11A 119.3 . . ?
C10 C11 H11A 119.3 . . ?
C11 C12 C13 119.47(19) . . ?
C11 C12 H12A 120.3 . . ?
C13 C12 H12A 120.3 . . ?
C12 C13 C14 121.5(2) . . ?
C12 C13 H13A 119.2 . . ?
C14 C13 H13A 119.2 . . ?
C13 C14 C9 119.32(18) . . ?
C13 C14 C18 118.19(18) . . ?
C9 C14 C18 122.42(16) . . ?
C10 C15 C16 114.2(2) . . ?
C10 C15 C17 110.20(19) . . ?
C16 C15 C17 108.99(19) . . ?
C10 C15 H15A 107.7 . . ?
C16 C15 H15A 107.7 . . ?
C17 C15 H15A 107.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 C20 113.57(17) . . ?
C14 C18 C19 108.99(17) . . ?
C20 C18 C19 108.98(17) . . ?
C14 C18 H18A 108.4 . . ?
C20 C18 H18A 108.4 . . ?
C19 C18 H18A 108.4 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 118.94(15) . . ?
C26 C21 N2 120.47(15) . . ?
C22 C21 N2 120.59(15) . . ?
C23 C22 C21 119.26(17) . . ?
C23 C22 C27 118.84(17) . . ?
C21 C22 C27 121.84(15) . . ?
C24 C23 C22 121.43(18) . . ?
C24 C23 H23A 119.3 . . ?
C22 C23 H23A 119.3 . . ?
C25 C24 C23 119.51(17) . . ?
C25 C24 H24A 120.2 . . ?
C23 C24 H24A 120.2 . . ?
C24 C25 C26 121.64(18) . . ?
C24 C25 H25A 119.2 . . ?
C26 C25 H25A 119.2 . . ?
C25 C26 C21 119.13(17) . . ?
C25 C26 C30 118.98(17) . . ?
C21 C26 C30 121.86(16) . . ?
C22 C27 C28 110.86(15) . . ?
C22 C27 C29 113.71(17) . . ?
C28 C27 C29 107.82(16) . . ?
C22 C27 H27A 108.1 . . ?
C28 C27 H27A 108.1 . . ?
C29 C27 H27A 108.1 . . ?
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 . . ?
C26 C30 C31 110.69(16) . . ?
C26 C30 C32 113.61(17) . . ?
C31 C30 C32 108.54(16) . . ?
C26 C30 H30A 107.9 . . ?
C31 C30 H30A 107.9 . . ?
C32 C30 H30A 107.9 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Hf1 C33 H33A 109.5 . . ?
Hf1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Hf1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Hf1 C34 H34A 109.5 . . ?
Hf1 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Hf1 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O1 Li O6 97.51(16) . . ?
O1 Li O3 163.94(19) . . ?
O6 Li O3 93.94(16) . . ?
O1 Li O2 78.34(14) . . ?
O6 Li O2 170.3(2) . . ?
O3 Li O2 91.96(14) . . ?
O1 Li O4 90.16(15) . . ?
O6 Li O4 89.80(15) . . ?
O3 Li O4 78.63(13) . . ?
O2 Li O4 98.95(15) . . ?
O1 Li O5 96.33(15) . . ?
O6 Li O5 75.27(13) . . ?
O3 Li O5 97.45(15) . . ?
O2 Li O5 96.31(16) . . ?
O4 Li O5 164.4(2) . . ?
C36 O1 C35 113.1(3) . . ?
C36 O1 Li 110.08(18) . . ?
C35 O1 Li 119.36(19) . . ?
C37 O2 C38 111.29(18) . . ?
C37 O2 Li 110.65(17) . . ?
C38 O2 Li 124.16(15) . . ?
C39 O3 C40 112.37(15) . . ?
C39 O3 Li 128.85(16) . . ?
C40 O3 Li 109.11(15) . . ?
C42 O4 C41 110.82(17) . . ?
C42 O4 Li 127.33(17) . . ?
C41 O4 Li 110.33(14) . . ?
C44 O5 C43 112.93(18) . . ?
C44 O5 Li 114.31(17) . . ?
C43 O5 Li 129.40(16) . . ?
C45 O6 C46 113.8(2) . . ?
C45 O6 Li 116.3(2) . . ?
C46 O6 Li 129.23(19) . . ?
O1 C35 H35A 109.5 . . ?
O1 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O1 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O1 C36 C37 107.57(18) . . ?
O1 C36 H36A 110.2 . . ?
C37 C36 H36A 110.2 . . ?
O1 C36 H36B 110.2 . . ?
C37 C36 H36B 110.2 . . ?
H36A C36 H36B 108.5 . . ?
O2 C37 C36 107.3(2) . . ?
O2 C37 H37A 110.3 . . ?
C36 C37 H37A 110.3 . . ?
O2 C37 H37B 110.3 . . ?
C36 C37 H37B 110.3 . . ?
H37A C37 H37B 108.5 . . ?
O2 C38 H38A 109.5 . . ?
O2 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O2 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O3 C39 H39A 109.5 . . ?
O3 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O3 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O3 C40 C41 108.08(16) . . ?
O3 C40 H40A 110.1 . . ?
C41 C40 H40A 110.1 . . ?
O3 C40 H40B 110.1 . . ?
C41 C40 H40B 110.1 . . ?
H40A C40 H40B 108.4 . . ?
O4 C41 C40 108.32(16) . . ?
O4 C41 H41A 110.0 . . ?
C40 C41 H41A 110.0 . . ?
O4 C41 H41B 110.0 . . ?
C40 C41 H41B 110.0 . . ?
H41A C41 H41B 108.4 . . ?
O4 C42 H42A 109.5 . . ?
O4 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O4 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O5 C43 H43A 109.5 . . ?
O5 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O5 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O5 C44 C45 113.8(2) . . ?
O5 C44 H44A 108.8 . . ?
C45 C44 H44A 108.8 . . ?
O5 C44 H44B 108.8 . . ?
C45 C44 H44B 108.8 . . ?
H44A C44 H44B 107.7 . . ?
O6 C45 C44 115.4(2) . . ?
O6 C45 H45A 108.4 . . ?
C44 C45 H45A 108.4 . . ?
O6 C45 H45B 108.4 . . ?
C44 C45 H45B 108.4 . . ?
H45A C45 H45B 107.5 . . ?
O6 C46 H46A 109.5 . . ?
O6 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
O6 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
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 N2 2.1251(13) . ?
Hf1 N1 2.1318(14) . ?
Hf1 C1 2.2191(16) . ?
Hf1 C34 2.2310(19) . ?
Hf1 C33 2.2555(18) . ?
N1 C9 1.436(2) . ?
N1 C7 1.470(2) . ?
N2 C21 1.434(2) . ?
N2 C8 1.467(2) . ?
C1 C6 1.397(2) . ?
C1 C2 1.398(2) . ?
C2 C3 1.393(2) . ?
C2 C7 1.512(2) . ?
C3 C4 1.393(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.395(2) . ?
C4 H4A 0.9500 . ?
C5 C6 1.391(2) . ?
C5 H5A 0.9500 . ?
C6 C8 1.509(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.417(3) . ?
C9 C14 1.417(3) . ?
C10 C11 1.398(3) . ?
C10 C15 1.518(3) . ?
C11 C12 1.376(3) . ?
C11 H11A 0.9500 . ?
C12 C13 1.379(3) . ?
C12 H12A 0.9500 . ?
C13 C14 1.395(3) . ?
C13 H13A 0.9500 . ?
C14 C18 1.512(3) . ?
C15 C16 1.534(3) . ?
C15 C17 1.538(3) . ?
C15 H15A 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C20 1.533(3) . ?
C18 C19 1.540(3) . ?
C18 H18A 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C26 1.420(2) . ?
C21 C22 1.421(2) . ?
C22 C23 1.396(2) . ?
C22 C27 1.520(3) . ?
C23 C24 1.380(3) . ?
C23 H23A 0.9500 . ?
C24 C25 1.380(3) . ?
C24 H24A 0.9500 . ?
C25 C26 1.395(3) . ?
C25 H25A 0.9500 . ?
C26 C30 1.517(3) . ?
C27 C28 1.532(3) . ?
C27 C29 1.535(3) . ?
C27 H27A 1.0000 . ?
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 C31 1.537(3) . ?
C30 C32 1.538(3) . ?
C30 H30A 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
Li O1 2.087(4) . ?
Li O6 2.101(4) . ?
Li O3 2.116(3) . ?
Li O2 2.132(4) . ?
Li O4 2.148(4) . ?
Li O5 2.192(4) . ?
O1 C36 1.422(4) . ?
O1 C35 1.434(3) . ?
O2 C37 1.419(2) . ?
O2 C38 1.425(3) . ?
O3 C39 1.420(2) . ?
O3 C40 1.424(2) . ?
O4 C42 1.424(3) . ?
O4 C41 1.424(2) . ?
O5 C44 1.388(3) . ?
O5 C43 1.402(3) . ?
O6 C45 1.351(3) . ?
O6 C46 1.424(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.487(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.494(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.440(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
