#------------------------------------------------------------------------------
#$Date: 2020-06-05 13:48:21 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252788 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/41/7704174.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_7704174
loop_
_publ_author_name
'Kulyabin, Pavel S.'
'Uborsky, Dmitry V.'
'Voskoboynikov, Alexander Z.'
'Canich, Jo Ann M.'
'Hagadorn, John R.'
_publ_section_title
;
 Pyridylamido hafnium complexes with a silylene bridge: synthesis and
 olefin polymerization.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6693
_journal_page_last               6702
_journal_paper_doi               10.1039/d0dt01031f
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C41 H44 Hf N2 Si'
_chemical_formula_sum            'C41 H44 Hf N2 Si'
_chemical_formula_weight         771.36
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-07-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-28 deposited with the CCDC.	2020-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                98.919(4)
_cell_angle_beta                 95.327(4)
_cell_angle_gamma                106.367(4)
_cell_formula_units_Z            2
_cell_length_a                   10.6765(9)
_cell_length_b                   11.0521(10)
_cell_length_c                   15.8719(14)
_cell_measurement_reflns_used    9482
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.43
_cell_measurement_theta_min      2.24
_cell_volume                     1756.7(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24355
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_min         1.956
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.034
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0691 before and 0.0424 after correction. The Ratio of minimum to maximum transmission is 0.7945. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_description       prism
_exptl_crystal_F_000             780
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene/hexane'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.224
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         7673
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0262P)²+1.0782P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0531
_refine_ls_wR_factor_ref         0.0551
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6993
_reflns_number_total             7673
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01031f2.cif
_cod_data_source_block           p-1
_cod_depositor_comments
'Adding full bibliography for 7704173--7704176.cif.'
_cod_database_code               7704174
_shelxl_version_number           2014/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.659
_shelx_estimated_absorpt_t_min   0.582
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C21(H21), C18(H18)
2.b Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B), C40(H40A,H40B), C31(H31A,H31B), C39(H39A,H39B), C24(H24A,H24B)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C15(H15), C16(H16), C3(H3), C4(H4), C8(H8), C7(H7), C9(H9),
 C30(H30), C14(H14), C29(H29), C33(H33), C26(H26), C37(H37), C27(H27), C28(H28),
  C36(H36), C34(H34), C35(H35), C2(H2)
2.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C20(H20A,H20B,H20C), C19(H19A,H19B,H19C), C22(H22A,H22B,
 H22C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hf1 Hf 0.06002(2) 0.18135(2) 0.24616(2) 0.01618(4) Uani 1 1 d . . . . .
Si1 Si -0.00279(7) 0.45424(7) 0.21927(5) 0.01547(15) Uani 1 1 d . . . . .
C5 C -0.2182(3) 0.1561(3) 0.31369(17) 0.0174(5) Uani 1 1 d . . . . .
N2 N 0.1153(2) 0.3798(2) 0.24163(14) 0.0148(4) Uani 1 1 d . . . . .
C17 C 0.3429(3) 0.4690(2) 0.21078(17) 0.0167(5) Uani 1 1 d . . . . .
N1 N -0.1261(2) 0.2377(2) 0.27882(14) 0.0158(4) Uani 1 1 d . . . . .
C12 C 0.2501(3) 0.4560(2) 0.26925(17) 0.0152(5) Uani 1 1 d . . . . .
C1 C -0.1501(3) 0.3421(3) 0.25258(17) 0.0169(5) Uani 1 1 d . . . . .
C6 C -0.1729(3) 0.0556(3) 0.34757(17) 0.0179(5) Uani 1 1 d . . . . .
C10 C -0.0019(3) -0.0421(3) 0.36655(18) 0.0200(6) Uani 1 1 d . . . . .
H10 H 0.0823 -0.0499 0.3570 0.024 Uiso 1 1 calc R . . . .
C13 C 0.2915(3) 0.5124(3) 0.35765(18) 0.0185(6) Uani 1 1 d . . . . .
C15 C 0.5176(3) 0.5836(3) 0.3290(2) 0.0240(6) Uani 1 1 d . . . . .
H15 H 0.6086 0.6247 0.3495 0.029 Uiso 1 1 calc R . . . .
C38 C -0.0396(3) 0.4841(3) 0.10688(18) 0.0230(6) Uani 1 1 d . . . . .
H38A H 0.0164 0.4523 0.0681 0.028 Uiso 1 1 calc R . . . .
H38B H -0.1334 0.4408 0.0828 0.028 Uiso 1 1 calc R . . . .
C25 C 0.3060(2) 0.0654(3) 0.29075(19) 0.0197(6) Uani 1 1 d . . . . .
C21 C 0.3049(3) 0.4153(3) 0.11486(18) 0.0224(6) Uani 1 1 d . . . . .
H21 H 0.2085 0.3674 0.1044 0.027 Uiso 1 1 calc R . . . .
C16 C 0.4754(3) 0.5332(3) 0.24254(19) 0.0211(6) Uani 1 1 d . . . . .
H16 H 0.5382 0.5426 0.2035 0.025 Uiso 1 1 calc R . . . .
C41 C 0.0260(3) 0.6259(3) 0.27499(18) 0.0228(6) Uani 1 1 d . . . . .
C18 C 0.1940(3) 0.5067(3) 0.42229(17) 0.0207(6) Uani 1 1 d . . . . .
H18 H 0.1033 0.4774 0.3887 0.025 Uiso 1 1 calc R . . . .
C3 C -0.3695(3) 0.2759(3) 0.28918(19) 0.0242(6) Uani 1 1 d . . . . .
H3 H -0.4541 0.2875 0.2911 0.029 Uiso 1 1 calc R . . . .
C4 C -0.3422(3) 0.1727(3) 0.31773(18) 0.0207(6) Uani 1 1 d . . . . .
H4 H -0.4078 0.1134 0.3400 0.025 Uiso 1 1 calc R . . . .
C8 C -0.2017(3) -0.1169(3) 0.42635(18) 0.0238(6) Uani 1 1 d . . . . .
H8 H -0.2541 -0.1735 0.4577 0.029 Uiso 1 1 calc R . . . .
C7 C -0.2499(3) -0.0269(3) 0.39293(19) 0.0231(6) Uani 1 1 d . . . . .
H7 H -0.3355 -0.0221 0.4012 0.028 Uiso 1 1 calc R . . . .
C9 C -0.0770(3) -0.1238(3) 0.41383(18) 0.0223(6) Uani 1 1 d . . . . .
H9 H -0.0429 -0.1840 0.4374 0.027 Uiso 1 1 calc R . . . .
C11 C -0.0452(3) 0.0512(3) 0.33227(17) 0.0179(5) Uani 1 1 d . . . . .
C30 C 0.3149(3) -0.0046(3) 0.2121(2) 0.0261(6) Uani 1 1 d . . . . .
H30 H 0.2955 0.0248 0.1607 0.031 Uiso 1 1 calc R . . . .
C14 C 0.4256(3) 0.5734(3) 0.38567(18) 0.0228(6) Uani 1 1 d . . . . .
H14 H 0.4545 0.6090 0.4451 0.027 Uiso 1 1 calc R . . . .
C29 C 0.3514(3) -0.1165(3) 0.2065(2) 0.0331(8) Uani 1 1 d . . . . .
H29 H 0.3561 -0.1624 0.1517 0.040 Uiso 1 1 calc R . . . .
C32 C -0.0997(3) 0.0514(3) 0.09776(18) 0.0241(6) Uani 1 1 d . . . . .
C33 C -0.1918(3) -0.0411(3) 0.12961(19) 0.0283(7) Uani 1 1 d . . . . .
H33 H -0.1641 -0.1034 0.1549 0.034 Uiso 1 1 calc R . . . .
C23 C 0.3264(3) 0.5234(3) 0.0631(2) 0.0321(7) Uani 1 1 d . . . . .
H23A H 0.2761 0.5813 0.0829 0.048 Uiso 1 1 calc GR . . . .
H23B H 0.2965 0.4866 0.0018 0.048 Uiso 1 1 calc GR . . . .
H23C H 0.4204 0.5714 0.0715 0.048 Uiso 1 1 calc GR . . . .
C40 C -0.0388(3) 0.6835(3) 0.2058(2) 0.0296(7) Uani 1 1 d . . . . .
H40A H -0.1354 0.6594 0.2058 0.035 Uiso 1 1 calc R . . . .
H40B H -0.0033 0.7784 0.2188 0.035 Uiso 1 1 calc R . . . .
C31 C 0.0431(3) 0.0659(3) 0.11512(19) 0.0263(6) Uani 1 1 d . . . . .
H31A H 0.0957 0.1144 0.0763 0.032 Uiso 1 1 calc R . . . .
H31B H 0.0621 -0.0166 0.1159 0.032 Uiso 1 1 calc R . . . .
C39 C -0.0080(3) 0.6309(3) 0.11779(19) 0.0270(7) Uani 1 1 d . . . . .
H39A H 0.0863 0.6700 0.1137 0.032 Uiso 1 1 calc R . . . .
H39B H -0.0617 0.6526 0.0715 0.032 Uiso 1 1 calc R . . . .
C26 C 0.3371(3) 0.0190(3) 0.3650(2) 0.0282(7) Uani 1 1 d . . . . .
H26 H 0.3332 0.0644 0.4201 0.034 Uiso 1 1 calc R . . . .
C20 C 0.2120(3) 0.6390(3) 0.4782(2) 0.0325(7) Uani 1 1 d . . . . .
H20A H 0.2986 0.6687 0.5141 0.049 Uiso 1 1 calc GR . . . .
H20B H 0.1428 0.6320 0.5152 0.049 Uiso 1 1 calc GR . . . .
H20C H 0.2060 0.7006 0.4409 0.049 Uiso 1 1 calc GR . . . .
C24 C 0.2658(3) 0.1850(3) 0.29649(19) 0.0218(6) Uani 1 1 d . . . . .
H24A H 0.3269 0.2434 0.2667 0.026 Uiso 1 1 calc R . . . .
H24B H 0.2831 0.2262 0.3582 0.026 Uiso 1 1 calc R . . . .
C19 C 0.2015(4) 0.4096(3) 0.4799(2) 0.0356(8) Uani 1 1 d . . . . .
H19A H 0.1755 0.3231 0.4446 0.053 Uiso 1 1 calc GR . . . .
H19B H 0.1417 0.4128 0.5229 0.053 Uiso 1 1 calc GR . . . .
H19C H 0.2920 0.4306 0.5092 0.053 Uiso 1 1 calc GR . . . .
C37 C -0.1457(3) 0.1400(3) 0.05887(19) 0.0317(7) Uani 1 1 d . . . . .
H37 H -0.0859 0.2036 0.0360 0.038 Uiso 1 1 calc R . . . .
C27 C 0.3738(3) -0.0937(3) 0.3584(3) 0.0358(8) Uani 1 1 d . . . . .
H27 H 0.3940 -0.1238 0.4093 0.043 Uiso 1 1 calc R . . . .
C28 C 0.3810(3) -0.1613(3) 0.2803(3) 0.0403(9) Uani 1 1 d . . . . .
H28 H 0.4059 -0.2377 0.2767 0.048 Uiso 1 1 calc R . . . .
C36 C -0.2773(4) 0.1351(4) 0.0537(2) 0.0423(9) Uani 1 1 d . . . . .
H36 H -0.3071 0.1946 0.0264 0.051 Uiso 1 1 calc R . . . .
C34 C -0.3229(3) -0.0435(4) 0.1250(2) 0.0376(8) Uani 1 1 d . . . . .
H34 H -0.3833 -0.1066 0.1478 0.045 Uiso 1 1 calc R . . . .
C22 C 0.3791(3) 0.3208(3) 0.0821(2) 0.0335(7) Uani 1 1 d . . . . .
H22A H 0.4734 0.3667 0.0876 0.050 Uiso 1 1 calc GR . . . .
H22B H 0.3448 0.2826 0.0214 0.050 Uiso 1 1 calc GR . . . .
H22C H 0.3663 0.2529 0.1163 0.050 Uiso 1 1 calc GR . . . .
C35 C -0.3661(3) 0.0442(4) 0.0878(2) 0.0442(10) Uani 1 1 d . . . . .
H35 H -0.4557 0.0428 0.0854 0.053 Uiso 1 1 calc R . . . .
C2 C -0.2723(3) 0.3623(3) 0.25770(18) 0.0223(6) Uani 1 1 d . . . . .
H2 H -0.2891 0.4351 0.2397 0.027 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'
Hf Hf -0.5830 6.1852 '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'
Si Si 0.0817 0.0704 '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 77.46(8) . . ?
N2 Hf1 C11 137.30(9) . . ?
N2 Hf1 C32 108.17(9) . . ?
N2 Hf1 C31 110.15(10) . . ?
N2 Hf1 C24 94.04(9) . . ?
N1 Hf1 C32 83.07(8) . . ?
C11 Hf1 N1 70.93(9) . . ?
C11 Hf1 C32 95.90(9) . . ?
C31 Hf1 N1 115.99(9) . . ?
C31 Hf1 C11 109.20(11) . . ?
C31 Hf1 C32 33.14(9) . . ?
C31 Hf1 C24 98.13(11) . . ?
C24 Hf1 N1 145.77(9) . . ?
C24 Hf1 C11 96.23(10) . . ?
C24 Hf1 C32 130.64(10) . . ?
N2 Si1 C1 100.15(11) . . ?
N2 Si1 C38 120.01(12) . . ?
N2 Si1 C41 118.68(12) . . ?
C1 Si1 C38 112.05(13) . . ?
C1 Si1 C41 111.25(13) . . ?
C38 Si1 C41 95.25(13) . . ?
N1 C5 C6 114.5(2) . . ?
N1 C5 C4 120.3(2) . . ?
C4 C5 C6 125.2(3) . . ?
Si1 N2 Hf1 120.70(11) . . ?
C12 N2 Hf1 119.16(15) . . ?
C12 N2 Si1 119.56(17) . . ?
C12 C17 C21 122.8(2) . . ?
C16 C17 C12 118.7(3) . . ?
C16 C17 C21 118.5(2) . . ?
C5 N1 Hf1 118.72(17) . . ?
C5 N1 C1 120.7(2) . . ?
C1 N1 Hf1 119.96(17) . . ?
C17 C12 N2 120.9(2) . . ?
C17 C12 C13 119.9(2) . . ?
C13 C12 N2 119.0(2) . . ?
N1 C1 Si1 114.08(18) . . ?
N1 C1 C2 120.0(2) . . ?
C2 C1 Si1 125.8(2) . . ?
C7 C6 C5 121.7(2) . . ?
C7 C6 C11 122.3(3) . . ?
C11 C6 C5 116.0(2) . . ?
C9 C10 H10 118.6 . . ?
C9 C10 C11 122.8(3) . . ?
C11 C10 H10 118.6 . . ?
C12 C13 C18 121.8(2) . . ?
C14 C13 C12 118.6(3) . . ?
C14 C13 C18 119.6(2) . . ?
C16 C15 H15 120.4 . . ?
C16 C15 C14 119.1(3) . . ?
C14 C15 H15 120.4 . . ?
Si1 C38 H38A 110.8 . . ?
Si1 C38 H38B 110.8 . . ?
H38A C38 H38B 108.9 . . ?
C39 C38 Si1 104.83(19) . . ?
C39 C38 H38A 110.8 . . ?
C39 C38 H38B 110.8 . . ?
C30 C25 C26 117.0(3) . . ?
C30 C25 C24 121.7(3) . . ?
C26 C25 C24 121.3(3) . . ?
C17 C21 H21 107.7 . . ?
C17 C21 C23 111.0(2) . . ?
C17 C21 C22 112.7(2) . . ?
C23 C21 H21 107.7 . . ?
C23 C21 C22 109.9(2) . . ?
C22 C21 H21 107.7 . . ?
C17 C16 H16 119.1 . . ?
C15 C16 C17 121.9(3) . . ?
C15 C16 H16 119.1 . . ?
C40 C41 Si1 103.05(19) . . ?
C13 C18 H18 107.5 . . ?
C13 C18 C20 112.4(2) . . ?
C13 C18 C19 111.9(2) . . ?
C20 C18 H18 107.5 . . ?
C19 C18 H18 107.5 . . ?
C19 C18 C20 109.9(2) . . ?
C4 C3 H3 120.2 . . ?
C4 C3 C2 119.5(3) . . ?
C2 C3 H3 120.2 . . ?
C5 C4 H4 120.2 . . ?
C3 C4 C5 119.6(3) . . ?
C3 C4 H4 120.2 . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C9 C8 C7 119.9(3) . . ?
C6 C7 C8 119.9(3) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C10 C9 H9 120.2 . . ?
C8 C9 C10 119.6(3) . . ?
C8 C9 H9 120.2 . . ?
C6 C11 Hf1 117.61(19) . . ?
C10 C11 Hf1 126.6(2) . . ?
C10 C11 C6 115.5(2) . . ?
C25 C30 H30 119.1 . . ?
C25 C30 C29 121.8(3) . . ?
C29 C30 H30 119.1 . . ?
C13 C14 H14 119.1 . . ?
C15 C14 C13 121.7(3) . . ?
C15 C14 H14 119.1 . . ?
C30 C29 H29 119.8 . . ?
C28 C29 C30 120.4(3) . . ?
C28 C29 H29 119.8 . . ?
C33 C32 Hf1 100.17(18) . . ?
C33 C32 C31 120.6(3) . . ?
C33 C32 C37 117.5(3) . . ?
C31 C32 Hf1 55.28(14) . . ?
C37 C32 Hf1 107.90(19) . . ?
C37 C32 C31 121.4(3) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 C32 121.3(3) . . ?
C34 C33 H33 119.4 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C41 C40 H40A 110.0 . . ?
C41 C40 H40B 110.0 . . ?
H40A C40 H40B 108.4 . . ?
C39 C40 C41 108.3(2) . . ?
C39 C40 H40A 110.0 . . ?
C39 C40 H40B 110.0 . . ?
Hf1 C31 H31A 113.4 . . ?
Hf1 C31 H31B 113.4 . . ?
C32 C31 Hf1 91.58(17) . . ?
C32 C31 H31A 113.4 . . ?
C32 C31 H31B 113.4 . . ?
H31A C31 H31B 110.7 . . ?
C38 C39 H39A 109.9 . . ?
C38 C39 H39B 109.9 . . ?
C40 C39 C38 108.9(2) . . ?
C40 C39 H39A 109.9 . . ?
C40 C39 H39B 109.9 . . ?
H39A C39 H39B 108.3 . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.5(3) . . ?
C27 C26 H26 119.7 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Hf1 C24 H24A 106.8 . . ?
Hf1 C24 H24B 106.8 . . ?
C25 C24 Hf1 121.97(19) . . ?
C25 C24 H24A 106.8 . . ?
C25 C24 H24B 106.8 . . ?
H24A C24 H24B 106.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C32 C37 H37 119.7 . . ?
C36 C37 C32 120.5(3) . . ?
C36 C37 H37 119.7 . . ?
C26 C27 H27 119.3 . . ?
C28 C27 C26 121.4(3) . . ?
C28 C27 H27 119.3 . . ?
C29 C28 H28 120.6 . . ?
C27 C28 C29 118.8(3) . . ?
C27 C28 H28 120.6 . . ?
C37 C36 H36 119.6 . . ?
C37 C36 C35 120.8(3) . . ?
C35 C36 H36 119.6 . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.6(3) . . ?
C35 C34 H34 119.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C36 C35 H35 120.4 . . ?
C34 C35 C36 119.2(3) . . ?
C34 C35 H35 120.4 . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.7(3) . . ?
C3 C2 H2 120.2 . . ?
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 2.119(2) . ?
Hf1 N1 2.323(2) . ?
Hf1 C11 2.277(3) . ?
Hf1 C32 2.710(3) . ?
Hf1 C31 2.228(3) . ?
Hf1 C24 2.254(3) . ?
Si1 N2 1.728(2) . ?
Si1 C1 1.884(3) . ?
Si1 C38 1.890(3) . ?
Si1 C41 1.892(3) . ?
C5 N1 1.357(3) . ?
C5 C6 1.482(4) . ?
C5 C4 1.393(4) . ?
N2 C12 1.435(3) . ?
C17 C12 1.412(4) . ?
C17 C21 1.518(4) . ?
C17 C16 1.396(4) . ?
N1 C1 1.366(3) . ?
C12 C13 1.418(4) . ?
C1 C2 1.393(4) . ?
C6 C7 1.385(4) . ?
C6 C11 1.419(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.391(4) . ?
C10 C11 1.404(4) . ?
C13 C18 1.524(4) . ?
C13 C14 1.395(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.380(4) . ?
C15 C14 1.385(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.539(4) . ?
C25 C30 1.389(4) . ?
C25 C26 1.404(4) . ?
C25 C24 1.494(4) . ?
C21 H21 1.0000 . ?
C21 C23 1.528(4) . ?
C21 C22 1.538(4) . ?
C16 H16 0.9500 . ?
C41 C40 1.553(4) . ?
C18 H18 1.0000 . ?
C18 C20 1.539(4) . ?
C18 C19 1.528(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(4) . ?
C3 C2 1.387(4) . ?
C4 H4 0.9500 . ?
C8 H8 0.9500 . ?
C8 C7 1.392(4) . ?
C8 C9 1.385(4) . ?
C7 H7 0.9500 . ?
C9 H9 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.390(4) . ?
C14 H14 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.384(5) . ?
C32 C33 1.398(4) . ?
C32 C31 1.482(4) . ?
C32 C37 1.408(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.387(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C39 1.530(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C26 H26 0.9500 . ?
C26 C27 1.398(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C37 H37 0.9500 . ?
C37 C36 1.385(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.365(5) . ?
C28 H28 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.388(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.371(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C35 H35 0.9500 . ?
C2 H2 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Hf1 N2 C12 C17 88.9(2) . . . . ?
Hf1 N2 C12 C13 -87.4(2) . . . . ?
Hf1 N1 C1 Si1 -16.3(3) . . . . ?
Hf1 N1 C1 C2 168.1(2) . . . . ?
Hf1 C32 C33 C34 114.9(3) . . . . ?
Hf1 C32 C37 C36 -111.5(3) . . . . ?
Si1 N2 C12 C17 -99.8(2) . . . . ?
Si1 N2 C12 C13 83.9(3) . . . . ?
Si1 C1 C2 C3 -175.4(2) . . . . ?
Si1 C38 C39 C40 -32.5(3) . . . . ?
Si1 C41 C40 C39 -39.5(3) . . . . ?
C5 N1 C1 Si1 172.62(19) . . . . ?
C5 N1 C1 C2 -3.1(4) . . . . ?
C5 C6 C7 C8 -177.7(3) . . . . ?
C5 C6 C11 Hf1 -6.8(3) . . . . ?
C5 C6 C11 C10 178.4(2) . . . . ?
N2 Si1 C1 N1 -3.0(2) . . . . ?
N2 Si1 C1 C2 172.4(2) . . . . ?
N2 Si1 C38 C39 -119.73(19) . . . . ?
N2 Si1 C41 C40 146.17(18) . . . . ?
N2 C12 C13 C18 -6.9(4) . . . . ?
N2 C12 C13 C14 172.5(2) . . . . ?
C17 C12 C13 C18 176.9(2) . . . . ?
C17 C12 C13 C14 -3.7(4) . . . . ?
N1 C5 C6 C7 173.4(2) . . . . ?
N1 C5 C6 C11 -5.4(3) . . . . ?
N1 C5 C4 C3 -2.6(4) . . . . ?
N1 C1 C2 C3 -0.2(4) . . . . ?
C12 C17 C21 C23 113.8(3) . . . . ?
C12 C17 C21 C22 -122.3(3) . . . . ?
C12 C17 C16 C15 0.2(4) . . . . ?
C12 C13 C18 C20 -130.8(3) . . . . ?
C12 C13 C18 C19 104.9(3) . . . . ?
C12 C13 C14 C15 2.1(4) . . . . ?
C1 Si1 N2 Hf1 23.46(15) . . . . ?
C1 Si1 N2 C12 -147.7(2) . . . . ?
C1 Si1 C38 C39 123.3(2) . . . . ?
C1 Si1 C41 C40 -98.5(2) . . . . ?
C6 C5 N1 Hf1 15.0(3) . . . . ?
C6 C5 N1 C1 -173.7(2) . . . . ?
C6 C5 C4 C3 175.4(3) . . . . ?
C38 Si1 N2 Hf1 -99.48(16) . . . . ?
C38 Si1 N2 C12 89.3(2) . . . . ?
C38 Si1 C1 N1 125.3(2) . . . . ?
C38 Si1 C1 C2 -59.3(3) . . . . ?
C38 Si1 C41 C40 17.6(2) . . . . ?
C25 C30 C29 C28 -0.3(5) . . . . ?
C25 C26 C27 C28 0.3(5) . . . . ?
C21 C17 C12 N2 6.1(4) . . . . ?
C21 C17 C12 C13 -177.7(2) . . . . ?
C21 C17 C16 C15 -179.4(2) . . . . ?
C16 C17 C12 N2 -173.6(2) . . . . ?
C16 C17 C12 C13 2.6(4) . . . . ?
C16 C17 C21 C23 -66.5(3) . . . . ?
C16 C17 C21 C22 57.3(3) . . . . ?
C16 C15 C14 C13 0.7(4) . . . . ?
C41 Si1 N2 Hf1 144.63(13) . . . . ?
C41 Si1 N2 C12 -26.5(2) . . . . ?
C41 Si1 C1 N1 -129.4(2) . . . . ?
C41 Si1 C1 C2 46.0(3) . . . . ?
C41 Si1 C38 C39 7.8(2) . . . . ?
C41 C40 C39 C38 48.8(3) . . . . ?
C18 C13 C14 C15 -178.5(3) . . . . ?
C4 C5 N1 Hf1 -166.74(19) . . . . ?
C4 C5 N1 C1 4.5(4) . . . . ?
C4 C5 C6 C7 -4.8(4) . . . . ?
C4 C5 C6 C11 176.5(3) . . . . ?
C4 C3 C2 C1 2.1(4) . . . . ?
C7 C6 C11 Hf1 174.5(2) . . . . ?
C7 C6 C11 C10 -0.3(4) . . . . ?
C7 C8 C9 C10 -1.2(4) . . . . ?
C9 C10 C11 Hf1 -175.4(2) . . . . ?
C9 C10 C11 C6 -1.2(4) . . . . ?
C9 C8 C7 C6 -0.2(4) . . . . ?
C11 C6 C7 C8 1.0(4) . . . . ?
C11 C10 C9 C8 1.9(4) . . . . ?
C30 C25 C26 C27 -0.7(4) . . . . ?
C30 C25 C24 Hf1 67.6(3) . . . . ?
C30 C29 C28 C27 -0.1(5) . . . . ?
C14 C13 C18 C20 49.8(3) . . . . ?
C14 C13 C18 C19 -74.5(3) . . . . ?
C14 C15 C16 C17 -1.9(4) . . . . ?
C32 C33 C34 C35 0.9(5) . . . . ?
C32 C37 C36 C35 1.0(5) . . . . ?
C33 C32 C31 Hf1 -80.8(3) . . . . ?
C33 C32 C37 C36 0.6(4) . . . . ?
C33 C34 C35 C36 0.7(5) . . . . ?
C31 C32 C33 C34 170.4(3) . . . . ?
C31 C32 C37 C36 -171.3(3) . . . . ?
C26 C25 C30 C29 0.7(4) . . . . ?
C26 C25 C24 Hf1 -112.7(3) . . . . ?
C26 C27 C28 C29 0.1(5) . . . . ?
C24 C25 C30 C29 -179.5(3) . . . . ?
C24 C25 C26 C27 179.6(3) . . . . ?
C37 C32 C33 C34 -1.6(4) . . . . ?
C37 C32 C31 Hf1 90.9(3) . . . . ?
C37 C36 C35 C34 -1.7(5) . . . . ?
C2 C3 C4 C5 -0.7(4) . . . . ?
