#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:40:12 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178528 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/33/4063370.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_4063370
loop_
_publ_author_name
'Froese, Robert D. J.'
'Jazdzewski, Brian A.'
'Klosin, Jerzy'
'Kuhlman, Roger L.'
'Theriault, Curt N.'
'Welsh, Dean M.'
'Abboud, Khalil A.'
_publ_section_title
;
 Imino-Amido Hf and Zr Complexes: Synthesis, Isomerization, and Olefin
 Polymerization
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              251
_journal_page_last               262
_journal_paper_doi               10.1021/om1008742
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C40 H52 Hf N2'
_chemical_formula_weight         739.33
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2010-09-06 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.439(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.8229(6)
_cell_length_b                   11.8056(5)
_cell_length_c                   18.9863(8)
_cell_measurement_reflns_used    231
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     3498.6(2)
_computing_cell_refinement       'Bruker SMART & SAINT (Bruker 1998)'
_computing_data_collection       'Bruker SMART (Bruker 1998)'
_computing_data_reduction        'Bruker SHELXTL (Bruker 2000)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'SMART CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0971
_diffrn_reflns_av_sigmaI/netI    0.0625
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22216
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.30
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.011
_exptl_absorpt_correction_T_max  0.7065
_exptl_absorpt_correction_T_min  0.6057
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
'based on measured indexed crystal faces, SHELXTL (Bruker 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.603
_refine_diff_density_min         -2.552
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         7877
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0469P)²+1.0602P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0900
_reflns_number_gt                6804
_reflns_number_total             7877
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om1008742_si_002.cif
_cod_data_source_block           10a
_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_sg_symbol_H-M      'P 21/c'
_cod_database_code               4063370
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Hf Hf 0.233289(7) 0.809182(11) 0.043133(6) 0.02549(7) Uani 1 1 d . . .
N1 N 0.27339(15) 0.6439(2) 0.06558(13) 0.0249(5) Uani 1 1 d . . .
N2 N 0.23572(18) 0.7196(3) -0.06414(14) 0.0299(6) Uani 1 1 d . . .
C1 C 0.29617(19) 0.5666(3) 0.00907(16) 0.0279(6) Uani 1 1 d . . .
C2 C 0.27350(19) 0.6245(3) -0.06234(17) 0.0292(6) Uani 1 1 d . . .
C3 C 0.2463(2) 0.4542(3) 0.0040(2) 0.0424(8) Uani 1 1 d . . .
H3A H 0.1846 0.4699 -0.0038 0.064 Uiso 1 1 calc R . .
H3B H 0.2620 0.4116 0.0485 0.064 Uiso 1 1 calc R . .
H3C H 0.2604 0.4095 -0.0360 0.064 Uiso 1 1 calc R . .
C4 C 0.3928(2) 0.5379(3) 0.02132(19) 0.0387(8) Uani 1 1 d . . .
H4A H 0.4262 0.6082 0.0248 0.058 Uiso 1 1 calc R . .
H4B H 0.4059 0.4926 -0.0188 0.058 Uiso 1 1 calc R . .
H4C H 0.4075 0.4947 0.0657 0.058 Uiso 1 1 calc R . .
C5 C 0.2968(3) 0.5654(4) -0.12698(19) 0.0491(10) Uani 1 1 d . . .
H5A H 0.2786 0.6119 -0.1695 0.074 Uiso 1 1 calc R . .
H5B H 0.2680 0.4918 -0.1330 0.074 Uiso 1 1 calc R . .
H5C H 0.3589 0.5542 -0.1204 0.074 Uiso 1 1 calc R . .
C6 C 0.27249(19) 0.5919(3) 0.13481(16) 0.0255(6) Uani 1 1 d . . .
C7 C 0.3471(2) 0.5882(3) 0.18817(17) 0.0300(7) Uani 1 1 d . . .
C8 C 0.3417(2) 0.5359(3) 0.25365(18) 0.0378(8) Uani 1 1 d . . .
H8A H 0.3921 0.5300 0.2884 0.045 Uiso 1 1 calc R . .
C9 C 0.2665(2) 0.4930(3) 0.26938(18) 0.0415(8) Uani 1 1 d . . .
H9A H 0.2645 0.4584 0.3143 0.050 Uiso 1 1 calc R . .
C10 C 0.1940(2) 0.5013(3) 0.21858(18) 0.0355(7) Uani 1 1 d . . .
H10A H 0.1415 0.4734 0.2297 0.043 Uiso 1 1 calc R . .
C11 C 0.19445(19) 0.5486(3) 0.15164(17) 0.0279(6) Uani 1 1 d . . .
C12 C 0.4332(2) 0.6416(3) 0.18149(19) 0.0372(8) Uani 1 1 d . . .
H12A H 0.4280 0.6794 0.1338 0.045 Uiso 1 1 calc R . .
C13 C 0.5061(2) 0.5540(4) 0.1877(2) 0.0539(11) Uani 1 1 d . . .
H13A H 0.4914 0.4953 0.1512 0.081 Uiso 1 1 calc R . .
H13B H 0.5140 0.5192 0.2352 0.081 Uiso 1 1 calc R . .
H13C H 0.5592 0.5917 0.1806 0.081 Uiso 1 1 calc R . .
C14 C 0.4600(2) 0.7310(4) 0.2399(2) 0.0461(9) Uani 1 1 d . . .
H14A H 0.4151 0.7886 0.2377 0.069 Uiso 1 1 calc R . .
H14B H 0.5136 0.7669 0.2322 0.069 Uiso 1 1 calc R . .
H14C H 0.4684 0.6944 0.2868 0.069 Uiso 1 1 calc R . .
C15 C 0.10878(19) 0.5542(3) 0.10137(18) 0.0324(7) Uani 1 1 d . . .
H15A H 0.1197 0.5832 0.0542 0.039 Uiso 1 1 calc R . .
C16 C 0.0669(2) 0.4378(4) 0.0894(2) 0.0457(9) Uani 1 1 d . . .
H16A H 0.0122 0.4450 0.0569 0.069 Uiso 1 1 calc R . .
H16B H 0.0567 0.4069 0.1352 0.069 Uiso 1 1 calc R . .
H16C H 0.1048 0.3868 0.0684 0.069 Uiso 1 1 calc R . .
C17 C 0.0474(2) 0.6357(4) 0.1294(2) 0.0471(9) Uani 1 1 d . . .
H17A H 0.0743 0.7104 0.1370 0.071 Uiso 1 1 calc R . .
H17B H 0.0336 0.6071 0.1746 0.071 Uiso 1 1 calc R . .
H17C H -0.0054 0.6421 0.0944 0.071 Uiso 1 1 calc R . .
C18 C 0.2045(2) 0.7753(4) -0.13396(18) 0.0400(8) Uani 1 1 d . . .
H18A H 0.2466 0.7634 -0.1665 0.048 Uiso 1 1 calc R . .
H18B H 0.1990 0.8578 -0.1267 0.048 Uiso 1 1 calc R . .
C19 C 0.1186(3) 0.7273(4) -0.1676(2) 0.0518(10) Uani 1 1 d . . .
H19A H 0.0992 0.7650 -0.2134 0.078 Uiso 1 1 calc R . .
H19B H 0.0767 0.7401 -0.1357 0.078 Uiso 1 1 calc R . .
H19C H 0.1243 0.6458 -0.1754 0.078 Uiso 1 1 calc R . .
C20 C 0.2519(3) 0.8583(3) 0.16124(18) 0.0426(9) Uani 1 1 d . . .
H20A H 0.2185 0.8036 0.1851 0.051 Uiso 1 1 calc R . .
H20B H 0.3130 0.8452 0.1809 0.051 Uiso 1 1 calc R . .
C21 C 0.0943(2) 0.8587(3) 0.01179(19) 0.0347(7) Uani 1 1 d . . .
H21A H 0.0626 0.8028 -0.0213 0.042 Uiso 1 1 calc R . .
H21B H 0.0658 0.8668 0.0542 0.042 Uiso 1 1 calc R . .
C22 C 0.3291(2) 0.9276(3) 0.0067(2) 0.0377(8) Uani 1 1 d . . .
H22A H 0.3072 0.9510 -0.0430 0.045 Uiso 1 1 calc R . .
H22B H 0.3333 0.9965 0.0368 0.045 Uiso 1 1 calc R . .
C23 C 0.2301(2) 0.9725(3) 0.18449(17) 0.0365(8) Uani 1 1 d . . .
C24 C 0.1500(2) 0.9959(4) 0.20224(18) 0.0412(8) Uani 1 1 d . . .
H24A H 0.1088 0.9368 0.1996 0.049 Uiso 1 1 calc R . .
C25 C 0.1286(3) 1.1026(4) 0.2235(2) 0.0536(11) Uani 1 1 d . . .
H25A H 0.0739 1.1159 0.2363 0.064 Uiso 1 1 calc R . .
C26 C 0.1873(4) 1.1904(3) 0.2262(3) 0.0599(13) Uani 1 1 d . . .
H26A H 0.1731 1.2639 0.2408 0.072 Uiso 1 1 calc R . .
C27 C 0.2664(3) 1.1699(4) 0.2076(3) 0.0621(13) Uani 1 1 d . . .
H27A H 0.3066 1.2299 0.2086 0.075 Uiso 1 1 calc R . .
C28 C 0.2873(3) 1.0635(4) 0.1874(2) 0.0501(10) Uani 1 1 d . . .
H28A H 0.3423 1.0511 0.1751 0.060 Uiso 1 1 calc R . .
C29 C 0.10137(19) 0.9701(3) -0.02418(17) 0.0316(7) Uani 1 1 d . . .
C30 C 0.1439(2) 1.0602(3) 0.0139(2) 0.0395(8) Uani 1 1 d . . .
H30A H 0.1620 1.0527 0.0639 0.047 Uiso 1 1 calc R . .
C31 C 0.1605(3) 1.1600(4) -0.0194(3) 0.0500(10) Uani 1 1 d . . .
H31A H 0.1911 1.2188 0.0079 0.060 Uiso 1 1 calc R . .
C32 C 0.1336(3) 1.1754(4) -0.0907(3) 0.0551(12) Uani 1 1 d . . .
H32A H 0.1463 1.2435 -0.1134 0.066 Uiso 1 1 calc R . .
C33 C 0.0874(3) 1.0900(4) -0.1293(2) 0.0573(13) Uani 1 1 d . . .
H33A H 0.0663 1.1008 -0.1786 0.069 Uiso 1 1 calc R . .
C34 C 0.0713(2) 0.9879(4) -0.09667(19) 0.0442(9) Uani 1 1 d . . .
H34A H 0.0397 0.9301 -0.1241 0.053 Uiso 1 1 calc R . .
C35 C 0.4171(2) 0.8793(3) 0.0094(2) 0.0369(8) Uani 1 1 d . . .
C36 C 0.4764(2) 0.8826(4) 0.0727(2) 0.0455(9) Uani 1 1 d . . .
H36A H 0.4608 0.9166 0.1140 0.055 Uiso 1 1 calc R . .
C37 C 0.5578(3) 0.8370(4) 0.0759(3) 0.0544(11) Uani 1 1 d . . .
H37A H 0.5971 0.8393 0.1195 0.065 Uiso 1 1 calc R . .
C38 C 0.5822(3) 0.7882(4) 0.0161(3) 0.0598(13) Uani 1 1 d . . .
H38A H 0.6381 0.7579 0.0182 0.072 Uiso 1 1 calc R . .
C39 C 0.5247(3) 0.7840(4) -0.0464(3) 0.0533(11) Uani 1 1 d . . .
H39A H 0.5407 0.7497 -0.0875 0.064 Uiso 1 1 calc R . .
C40 C 0.4428(2) 0.8297(4) -0.0498(2) 0.0448(9) Uani 1 1 d . . .
H40A H 0.4039 0.8269 -0.0936 0.054 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'
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
N1 Hf C22 116.63(11) . . ?
N1 Hf C21 123.33(12) . . ?
C22 Hf C21 115.68(13) . . ?
N1 Hf C20 92.93(12) . . ?
C22 Hf C20 99.15(15) . . ?
C21 Hf C20 98.96(14) . . ?
N1 Hf N2 72.57(10) . . ?
C22 Hf N2 84.47(12) . . ?
C21 Hf N2 92.44(11) . . ?
C20 Hf N2 165.00(12) . . ?
C6 N1 C1 115.5(2) . . ?
C6 N1 Hf 122.35(19) . . ?
C1 N1 Hf 121.85(19) . . ?
C2 N2 C18 120.0(3) . . ?
C2 N2 Hf 117.3(2) . . ?
C18 N2 Hf 122.3(2) . . ?
N1 C1 C2 108.6(3) . . ?
N1 C1 C3 112.9(3) . . ?
C2 C1 C3 106.9(3) . . ?
N1 C1 C4 112.0(3) . . ?
C2 C1 C4 108.6(3) . . ?
C3 C1 C4 107.8(3) . . ?
N2 C2 C1 117.8(3) . . ?
N2 C2 C5 124.3(3) . . ?
C1 C2 C5 117.9(3) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 C6 C7 118.6(3) . . ?
C11 C6 N1 119.6(3) . . ?
C7 C6 N1 121.8(3) . . ?
C8 C7 C6 118.7(3) . . ?
C8 C7 C12 116.1(3) . . ?
C6 C7 C12 125.1(3) . . ?
C9 C8 C7 122.5(3) . . ?
C9 C8 H8A 118.8 . . ?
C7 C8 H8A 118.8 . . ?
C8 C9 C10 118.3(3) . . ?
C8 C9 H9A 120.8 . . ?
C10 C9 H9A 120.8 . . ?
C9 C10 C11 122.8(3) . . ?
C9 C10 H10A 118.6 . . ?
C11 C10 H10A 118.6 . . ?
C10 C11 C6 119.0(3) . . ?
C10 C11 C15 116.9(3) . . ?
C6 C11 C15 124.0(3) . . ?
C7 C12 C13 112.6(3) . . ?
C7 C12 C14 111.6(3) . . ?
C13 C12 C14 106.9(3) . . ?
C7 C12 H12A 108.5 . . ?
C13 C12 H12A 108.5 . . ?
C14 C12 H12A 108.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C17 C15 C11 111.2(3) . . ?
C17 C15 C16 109.5(3) . . ?
C11 C15 C16 112.0(3) . . ?
C17 C15 H15A 108.0 . . ?
C11 C15 H15A 108.0 . . ?
C16 C15 H15A 108.0 . . ?
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 . . ?
N2 C18 C19 110.7(3) . . ?
N2 C18 H18A 109.5 . . ?
C19 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
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 . . ?
C23 C20 Hf 121.7(2) . . ?
C23 C20 H20A 106.9 . . ?
Hf C20 H20A 106.9 . . ?
C23 C20 H20B 106.9 . . ?
Hf C20 H20B 106.9 . . ?
H20A C20 H20B 106.7 . . ?
C29 C21 Hf 101.9(2) . . ?
C29 C21 H21A 111.4 . . ?
Hf C21 H21A 111.4 . . ?
C29 C21 H21B 111.4 . . ?
Hf C21 H21B 111.4 . . ?
H21A C21 H21B 109.3 . . ?
C35 C22 Hf 115.0(2) . . ?
C35 C22 H22A 108.5 . . ?
Hf C22 H22A 108.5 . . ?
C35 C22 H22B 108.5 . . ?
Hf C22 H22B 108.5 . . ?
H22A C22 H22B 107.5 . . ?
C24 C23 C28 116.5(4) . . ?
C24 C23 C20 121.3(4) . . ?
C28 C23 C20 122.2(4) . . ?
C25 C24 C23 121.9(4) . . ?
C25 C24 H24A 119.1 . . ?
C23 C24 H24A 119.1 . . ?
C24 C25 C26 119.8(4) . . ?
C24 C25 H25A 120.1 . . ?
C26 C25 H25A 120.1 . . ?
C27 C26 C25 119.4(4) . . ?
C27 C26 H26A 120.3 . . ?
C25 C26 H26A 120.3 . . ?
C28 C27 C26 120.3(5) . . ?
C28 C27 H27A 119.9 . . ?
C26 C27 H27A 119.9 . . ?
C27 C28 C23 122.1(4) . . ?
C27 C28 H28A 119.0 . . ?
C23 C28 H28A 119.0 . . ?
C30 C29 C34 116.9(4) . . ?
C30 C29 C21 120.0(3) . . ?
C34 C29 C21 123.0(3) . . ?
C31 C30 C29 121.7(4) . . ?
C31 C30 H30A 119.2 . . ?
C29 C30 H30A 119.2 . . ?
C32 C31 C30 121.1(4) . . ?
C32 C31 H31A 119.5 . . ?
C30 C31 H31A 119.5 . . ?
C31 C32 C33 118.8(4) . . ?
C31 C32 H32A 120.6 . . ?
C33 C32 H32A 120.6 . . ?
C32 C33 C34 120.8(4) . . ?
C32 C33 H33A 119.6 . . ?
C34 C33 H33A 119.6 . . ?
C29 C34 C33 120.7(4) . . ?
C29 C34 H34A 119.7 . . ?
C33 C34 H34A 119.7 . . ?
C40 C35 C36 117.7(3) . . ?
C40 C35 C22 121.8(4) . . ?
C36 C35 C22 120.5(4) . . ?
C37 C36 C35 120.9(4) . . ?
C37 C36 H36A 119.5 . . ?
C35 C36 H36A 119.5 . . ?
C38 C37 C36 120.4(5) . . ?
C38 C37 H37A 119.8 . . ?
C36 C37 H37A 119.8 . . ?
C39 C38 C37 119.4(4) . . ?
C39 C38 H38A 120.3 . . ?
C37 C38 H38A 120.3 . . ?
C38 C39 C40 120.3(5) . . ?
C38 C39 H39A 119.8 . . ?
C40 C39 H39A 119.8 . . ?
C35 C40 C39 121.3(4) . . ?
C35 C40 H40A 119.4 . . ?
C39 C40 H40A 119.4 . . ?
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
Hf N1 2.074(3) . ?
Hf C22 2.253(3) . ?
Hf C21 2.259(3) . ?
Hf C20 2.288(3) . ?
Hf N2 2.301(3) . ?
N1 C6 1.453(4) . ?
N1 C1 1.497(4) . ?
N2 C2 1.270(5) . ?
N2 C18 1.489(4) . ?
C1 C2 1.508(4) . ?
C1 C3 1.539(5) . ?
C1 C4 1.546(4) . ?
C2 C5 1.509(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C11 1.420(4) . ?
C6 C7 1.425(4) . ?
C7 C8 1.403(5) . ?
C7 C12 1.525(5) . ?
C8 C9 1.370(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.376(5) . ?
C9 H9A 0.9500 . ?
C10 C11 1.389(5) . ?
C10 H10A 0.9500 . ?
C11 C15 1.526(4) . ?
C12 C13 1.539(5) . ?
C12 C14 1.539(5) . ?
C12 H12A 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C17 1.524(5) . ?
C15 C16 1.526(5) . ?
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 C19 1.514(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C23 1.477(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C29 1.494(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C35 1.498(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.392(5) . ?
C23 C28 1.400(6) . ?
C24 C25 1.383(6) . ?
C24 H24A 0.9500 . ?
C25 C26 1.386(7) . ?
C25 H25A 0.9500 . ?
C26 C27 1.376(8) . ?
C26 H26A 0.9500 . ?
C27 C28 1.369(6) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C29 C30 1.395(5) . ?
C29 C34 1.396(5) . ?
C30 C31 1.381(6) . ?
C30 H30A 0.9500 . ?
C31 C32 1.363(7) . ?
C31 H31A 0.9500 . ?
C32 C33 1.383(7) . ?
C32 H32A 0.9500 . ?
C33 C34 1.397(6) . ?
C33 H33A 0.9500 . ?
C34 H34A 0.9500 . ?
C35 C40 1.387(6) . ?
C35 C36 1.398(5) . ?
C36 C37 1.389(6) . ?
C36 H36A 0.9500 . ?
C37 C38 1.383(7) . ?
C37 H37A 0.9500 . ?
C38 C39 1.373(7) . ?
C38 H38A 0.9500 . ?
C39 C40 1.395(6) . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9500 . ?
