# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_1273
_database_code_depnum_ccdc_archive 'CCDC 1987153'
loop_
_audit_author_name
_audit_author_address
'Pavel Kulyabin'
;M V Lomonosov Moscow State University
Russia
;
_audit_update_record             
;
2020-02-28 deposited with the CCDC.	2020-04-23 downloaded from the CCDC.
;
_audit_creation_date             2017-12-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H44 Hf N2 Si'
_chemical_formula_sum            'C39 H44 Hf N2 Si'
_chemical_formula_weight         747.34
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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'

_cell_length_a                   17.8250(9)
_cell_length_b                   11.1737(6)
_cell_length_c                   18.7813(9)
_cell_angle_alpha                90
_cell_angle_beta                 115.0910(10)
_cell_angle_gamma                90
_cell_volume                     3387.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9252
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.60
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.765
_shelx_estimated_absorpt_T_min   0.572
_exptl_absorpt_coefficient_mu    3.144
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.3966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1061 before and 0.0495 after correction. The Ratio of minimum to maximum transmission is 0.5316. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            40379
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.619
_diffrn_reflns_theta_min         1.320
_diffrn_ambient_temperature      120
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9203
_reflns_number_total             10427
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.778
_refine_diff_density_min         -1.190
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         10427
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0243
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0220P)²+2.2141P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0586
_refine_special_details          ?
_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:
 C7(H7), C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C31(H31A,H31B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C14(H14), C15(H15), C16(H16), C20(H20), C21(H21),
 C22(H22), C23(H23), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C33(H33),
  C34(H34), C35(H35), C36(H36), C37(H37)
2.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.73910(2) 0.60728(2) 0.44811(2) 0.01217(3) Uani 1 1 d . . . . .
Si1 Si 0.72690(4) 0.37183(5) 0.33562(3) 0.01457(11) Uani 1 1 d . . . . .
N1 N 0.70373(10) 0.43195(15) 0.40872(10) 0.0124(3) Uani 1 1 d . . . . .
N2 N 0.84130(11) 0.54720(16) 0.40900(11) 0.0168(3) Uani 1 1 d . . . . .
C1 C 0.66169(13) 0.36450(17) 0.44622(12) 0.0121(4) Uani 1 1 d . . . . .
C2 C 0.57456(13) 0.36637(18) 0.41748(12) 0.0145(4) Uani 1 1 d . . . . .
C3 C 0.53720(13) 0.30717(19) 0.45919(13) 0.0189(4) Uani 1 1 d . . . . .
H3 H 0.4785 0.3081 0.4396 0.023 Uiso 1 1 calc R . . . .
C4 C 0.58344(15) 0.2471(2) 0.52849(14) 0.0209(4) Uani 1 1 d . . . . .
H4 H 0.5570 0.2083 0.5567 0.025 Uiso 1 1 calc R . . . .
C5 C 0.66847(14) 0.24425(19) 0.55604(13) 0.0186(4) Uani 1 1 d . . . . .
H5 H 0.7003 0.2031 0.6036 0.022 Uiso 1 1 calc R . . . .
C6 C 0.70902(13) 0.30046(18) 0.51567(12) 0.0144(4) Uani 1 1 d . . . . .
C7 C 0.51922(13) 0.4281(2) 0.34058(13) 0.0193(4) Uani 1 1 d . . . . .
H7 H 0.5554 0.4756 0.3224 0.023 Uiso 1 1 calc R . . . .
C8 C 0.47405(19) 0.3332(3) 0.27823(16) 0.0381(7) Uani 1 1 d . . . . .
H8A H 0.5146 0.2778 0.2740 0.057 Uiso 1 1 calc GR . . . .
H8B H 0.4430 0.3723 0.2274 0.057 Uiso 1 1 calc GR . . . .
H8C H 0.4357 0.2888 0.2934 0.057 Uiso 1 1 calc GR . . . .
C9 C 0.45684(16) 0.5133(2) 0.34962(18) 0.0328(6) Uani 1 1 d . . . . .
H9A H 0.4187 0.4677 0.3645 0.049 Uiso 1 1 calc GR . . . .
H9B H 0.4254 0.5545 0.2997 0.049 Uiso 1 1 calc GR . . . .
H9C H 0.4863 0.5724 0.3905 0.049 Uiso 1 1 calc GR . . . .
C10 C 0.80280(13) 0.29404(19) 0.55008(12) 0.0169(4) Uani 1 1 d . . . . .
H10 H 0.8208 0.3292 0.5109 0.020 Uiso 1 1 calc R . . . .
C11 C 0.84224(15) 0.3681(2) 0.62597(14) 0.0231(5) Uani 1 1 d . . . . .
H11A H 0.8288 0.4529 0.6138 0.035 Uiso 1 1 calc GR . . . .
H11B H 0.9025 0.3576 0.6493 0.035 Uiso 1 1 calc GR . . . .
H11C H 0.8206 0.3411 0.6633 0.035 Uiso 1 1 calc GR . . . .
C12 C 0.83323(15) 0.1638(2) 0.56504(14) 0.0243(5) Uani 1 1 d . . . . .
H12A H 0.8201 0.1293 0.6064 0.036 Uiso 1 1 calc GR . . . .
H12B H 0.8933 0.1618 0.5817 0.036 Uiso 1 1 calc GR . . . .
H12C H 0.8057 0.1173 0.5166 0.036 Uiso 1 1 calc GR . . . .
C13 C 0.82610(14) 0.4556(2) 0.35664(13) 0.0185(4) Uani 1 1 d . . . . .
C14 C 0.88227(17) 0.4289(2) 0.32583(16) 0.0300(6) Uani 1 1 d . . . . .
H14 H 0.8710 0.3661 0.2886 0.036 Uiso 1 1 calc R . . . .
C15 C 0.95493(19) 0.4942(3) 0.3494(2) 0.0450(8) Uani 1 1 d . . . . .
H15 H 0.9937 0.4767 0.3284 0.054 Uiso 1 1 calc R . . . .
C16 C 0.97046(18) 0.5850(3) 0.4038(2) 0.0412(8) Uani 1 1 d . . . . .
H16 H 1.0206 0.6292 0.4211 0.049 Uiso 1 1 calc R . . . .
C17 C 0.91245(15) 0.6118(2) 0.43304(15) 0.0246(5) Uani 1 1 d . . . . .
C18 C 0.92194(14) 0.7052(2) 0.49181(14) 0.0226(5) Uani 1 1 d . . . . .
C19 C 0.85787(14) 0.71428(19) 0.51687(13) 0.0189(4) Uani 1 1 d . . . . .
C20 C 0.86888(15) 0.8029(2) 0.57402(14) 0.0236(5) Uani 1 1 d . . . . .
H20 H 0.8274 0.8125 0.5928 0.028 Uiso 1 1 calc R . . . .
C21 C 0.93832(16) 0.8768(2) 0.60387(15) 0.0260(5) Uani 1 1 d . . . . .
H21 H 0.9439 0.9347 0.6428 0.031 Uiso 1 1 calc R . . . .
C22 C 0.99947(17) 0.8661(3) 0.57682(18) 0.0331(6) Uani 1 1 d . . . . .
H22 H 1.0466 0.9170 0.5966 0.040 Uiso 1 1 calc R . . . .
C23 C 0.99095(17) 0.7797(3) 0.52031(18) 0.0354(7) Uani 1 1 d . . . . .
H23 H 1.0323 0.7718 0.5013 0.043 Uiso 1 1 calc R . . . .
C24 C 0.67364(16) 0.7223(2) 0.34332(14) 0.0230(5) Uani 1 1 d . . . . .
H24A H 0.7161 0.7590 0.3293 0.028 Uiso 1 1 calc R . . . .
H24B H 0.6395 0.6693 0.2992 0.028 Uiso 1 1 calc R . . . .
C25 C 0.61891(14) 0.82048(19) 0.34772(12) 0.0178(4) Uani 1 1 d . . . . .
C26 C 0.53284(15) 0.8091(2) 0.31290(14) 0.0251(5) Uani 1 1 d . . . . .
H26 H 0.5081 0.7383 0.2847 0.030 Uiso 1 1 calc R . . . .
C27 C 0.48283(17) 0.9006(2) 0.31902(18) 0.0329(6) Uani 1 1 d . . . . .
H27 H 0.4244 0.8910 0.2956 0.039 Uiso 1 1 calc R . . . .
C28 C 0.51712(18) 1.0051(2) 0.35861(17) 0.0313(6) Uani 1 1 d . . . . .
H28 H 0.4827 1.0673 0.3624 0.038 Uiso 1 1 calc R . . . .
C29 C 0.60169(18) 1.0178(2) 0.39242(16) 0.0290(5) Uani 1 1 d . . . . .
H29 H 0.6258 1.0896 0.4195 0.035 Uiso 1 1 calc R . . . .
C30 C 0.65218(16) 0.9272(2) 0.38742(14) 0.0228(5) Uani 1 1 d . . . . .
H30 H 0.7106 0.9377 0.4114 0.027 Uiso 1 1 calc R . . . .
C31 C 0.67594(15) 0.6170(2) 0.52953(14) 0.0206(4) Uani 1 1 d . . . . .
H31A H 0.6156 0.6174 0.4959 0.025 Uiso 1 1 calc R . . . .
H31B H 0.6883 0.5409 0.5593 0.025 Uiso 1 1 calc R . . . .
C32 C 0.69225(13) 0.71464(19) 0.58791(13) 0.0160(4) Uani 1 1 d . . . . .
C33 C 0.74799(15) 0.6989(2) 0.66679(14) 0.0236(5) Uani 1 1 d . . . . .
H33 H 0.7724 0.6226 0.6841 0.028 Uiso 1 1 calc R . . . .
C34 C 0.76810(18) 0.7924(3) 0.71998(16) 0.0365(7) Uani 1 1 d . . . . .
H34 H 0.8066 0.7799 0.7730 0.044 Uiso 1 1 calc R . . . .
C35 C 0.7326(2) 0.9035(3) 0.6964(2) 0.0439(8) Uani 1 1 d . . . . .
H35 H 0.7468 0.9679 0.7328 0.053 Uiso 1 1 calc R . . . .
C36 C 0.67613(19) 0.9205(2) 0.6193(2) 0.0370(7) Uani 1 1 d . . . . .
H36 H 0.6510 0.9967 0.6029 0.044 Uiso 1 1 calc R . . . .
C37 C 0.65584(15) 0.8273(2) 0.56562(16) 0.0233(5) Uani 1 1 d . . . . .
H37 H 0.6166 0.8402 0.5129 0.028 Uiso 1 1 calc R . . . .
C38 C 0.65207(17) 0.4067(2) 0.23218(14) 0.0281(5) Uani 1 1 d . . . . .
H38A H 0.6028 0.3562 0.2174 0.042 Uiso 1 1 calc GR . . . .
H38B H 0.6783 0.3910 0.1967 0.042 Uiso 1 1 calc GR . . . .
H38C H 0.6359 0.4911 0.2284 0.042 Uiso 1 1 calc GR . . . .
C39 C 0.74670(16) 0.2079(2) 0.34145(15) 0.0247(5) Uani 1 1 d . . . . .
H39A H 0.7919 0.1884 0.3925 0.037 Uiso 1 1 calc GR . . . .
H39B H 0.7621 0.1839 0.2992 0.037 Uiso 1 1 calc GR . . . .
H39C H 0.6965 0.1650 0.3357 0.037 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N1 2.0946(17) . ?
Hf1 N2 2.3333(18) . ?
Hf1 C19 2.294(2) . ?
Hf1 C24 2.222(2) . ?
Hf1 C31 2.253(2) . ?
Si1 N1 1.7285(18) . ?
Si1 C13 1.888(2) . ?
Si1 C38 1.873(2) . ?
Si1 C39 1.860(2) . ?
N1 C1 1.440(3) . ?
N2 C13 1.365(3) . ?
N2 C17 1.359(3) . ?
C1 C2 1.412(3) . ?
C1 C6 1.411(3) . ?
C2 C3 1.392(3) . ?
C2 C7 1.525(3) . ?
C3 C4 1.384(3) . ?
C4 C5 1.379(3) . ?
C5 C6 1.399(3) . ?
C6 C10 1.517(3) . ?
C7 C8 1.531(3) . ?
C7 C9 1.527(3) . ?
C10 C11 1.537(3) . ?
C10 C12 1.537(3) . ?
C13 C14 1.385(3) . ?
C14 C15 1.385(4) . ?
C15 C16 1.382(4) . ?
C16 C17 1.394(3) . ?
C17 C18 1.476(3) . ?
C18 C19 1.411(3) . ?
C18 C23 1.391(3) . ?
C19 C20 1.411(3) . ?
C20 C21 1.393(3) . ?
C21 C22 1.389(4) . ?
C22 C23 1.394(4) . ?
C24 C25 1.494(3) . ?
C25 C26 1.395(3) . ?
C25 C30 1.398(3) . ?
C26 C27 1.393(4) . ?
C27 C28 1.380(4) . ?
C28 C29 1.373(4) . ?
C29 C30 1.385(3) . ?
C31 C32 1.486(3) . ?
C32 C33 1.402(3) . ?
C32 C37 1.396(3) . ?
C33 C34 1.383(4) . ?
C34 C35 1.379(5) . ?
C35 C36 1.381(5) . ?
C36 C37 1.387(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 Hf1 N2 77.17(6) . . ?
N1 Hf1 C19 138.95(7) . . ?
N1 Hf1 C24 105.17(8) . . ?
N1 Hf1 C31 97.03(7) . . ?
C19 Hf1 N2 70.71(7) . . ?
C24 Hf1 N2 94.26(8) . . ?
C24 Hf1 C19 102.12(9) . . ?
C24 Hf1 C31 110.33(9) . . ?
C31 Hf1 N2 155.36(8) . . ?
C31 Hf1 C19 101.56(8) . . ?
N1 Si1 C13 99.18(9) . . ?
N1 Si1 C38 115.98(10) . . ?
N1 Si1 C39 116.06(10) . . ?
C38 Si1 C13 107.79(11) . . ?
C39 Si1 C13 109.76(11) . . ?
C39 Si1 C38 107.45(12) . . ?
Si1 N1 Hf1 120.43(9) . . ?
C1 N1 Hf1 117.26(12) . . ?
C1 N1 Si1 122.30(13) . . ?
C13 N2 Hf1 119.98(14) . . ?
C17 N2 Hf1 119.06(14) . . ?
C17 N2 C13 120.65(19) . . ?
C2 C1 N1 121.43(18) . . ?
C6 C1 N1 119.11(18) . . ?
C6 C1 C2 119.37(19) . . ?
C1 C2 C7 122.25(19) . . ?
C3 C2 C1 119.28(19) . . ?
C3 C2 C7 118.45(19) . . ?
C4 C3 C2 121.6(2) . . ?
C5 C4 C3 119.1(2) . . ?
C4 C5 C6 121.7(2) . . ?
C1 C6 C10 122.45(18) . . ?
C5 C6 C1 119.01(19) . . ?
C5 C6 C10 118.50(18) . . ?
C2 C7 C8 109.26(19) . . ?
C2 C7 C9 112.7(2) . . ?
C9 C7 C8 110.2(2) . . ?
C6 C10 C11 110.97(18) . . ?
C6 C10 C12 111.25(18) . . ?
C11 C10 C12 110.69(18) . . ?
N2 C13 Si1 113.85(15) . . ?
N2 C13 C14 120.3(2) . . ?
C14 C13 Si1 125.81(17) . . ?
C13 C14 C15 119.8(2) . . ?
C16 C15 C14 119.4(2) . . ?
C15 C16 C17 119.9(2) . . ?
N2 C17 C16 119.9(2) . . ?
N2 C17 C18 114.8(2) . . ?
C16 C17 C18 125.3(2) . . ?
C19 C18 C17 116.6(2) . . ?
C23 C18 C17 120.9(2) . . ?
C23 C18 C19 122.5(2) . . ?
C18 C19 Hf1 117.32(15) . . ?
C18 C19 C20 115.6(2) . . ?
C20 C19 Hf1 126.25(16) . . ?
C21 C20 C19 122.4(2) . . ?
C22 C21 C20 120.2(2) . . ?
C21 C22 C23 119.3(2) . . ?
C18 C23 C22 120.0(2) . . ?
C25 C24 Hf1 119.06(15) . . ?
C26 C25 C24 121.4(2) . . ?
C26 C25 C30 117.5(2) . . ?
C30 C25 C24 121.1(2) . . ?
C27 C26 C25 120.6(2) . . ?
C28 C27 C26 120.9(3) . . ?
C29 C28 C27 119.1(2) . . ?
C28 C29 C30 120.7(2) . . ?
C29 C30 C25 121.3(2) . . ?
C32 C31 Hf1 122.58(15) . . ?
C33 C32 C31 121.1(2) . . ?
C37 C32 C31 121.3(2) . . ?
C37 C32 C33 117.5(2) . . ?
C34 C33 C32 121.3(2) . . ?
C35 C34 C33 120.3(3) . . ?
C34 C35 C36 119.5(3) . . ?
C35 C36 C37 120.5(3) . . ?
C36 C37 C32 121.0(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene/hexane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p-1
_database_code_depnum_ccdc_archive 'CCDC 1987154'
loop_
_audit_author_name
_audit_author_address
'Pavel Kulyabin'
;M V Lomonosov Moscow State University
Russia
;
_audit_update_record             
;
2020-02-28 deposited with the CCDC.	2020-04-23 downloaded from the CCDC.
;
_audit_creation_date             2018-07-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H44 Hf N2 Si'
_chemical_formula_sum            'C41 H44 Hf N2 Si'
_chemical_formula_weight         771.36
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6765(9)
_cell_length_b                   11.0521(10)
_cell_length_c                   15.8719(14)
_cell_angle_alpha                98.919(4)
_cell_angle_beta                 95.327(4)
_cell_angle_gamma                106.367(4)
_cell_volume                     1756.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9482
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.43
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.659
_shelx_estimated_absorpt_T_min   0.582
_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_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_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_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6993
_reflns_number_total             7673
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         2.224
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0236
_refine_ls_restrained_S_all      1.048
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene/hexane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_pk1286
_database_code_depnum_ccdc_archive 'CCDC 1987155'
loop_
_audit_author_name
_audit_author_address
'Pavel Kulyabin'
;M V Lomonosov Moscow State University
Russia
;
_audit_update_record             
;
2020-02-28 deposited with the CCDC.	2020-04-23 downloaded from the CCDC.
;
_audit_creation_date             2018-07-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H46 Hf N2 Si'
_chemical_formula_sum            'C43 H46 Hf N2 Si'
_chemical_formula_weight         797.40
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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'

_cell_length_a                   18.805(3)
_cell_length_b                   11.0536(19)
_cell_length_c                   19.590(3)
_cell_angle_alpha                90
_cell_angle_beta                 116.015(3)
_cell_angle_gamma                90
_cell_volume                     3659.5(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.28
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.740
_shelx_estimated_absorpt_T_min   0.653
_exptl_absorpt_coefficient_mu    2.915
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6025
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0826 before and 0.0491 after correction. The Ratio of minimum to maximum transmission is 0.8077. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            62291
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         2.003
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_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       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6986
_reflns_number_total             7973
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.741
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         7973
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0219
_refine_ls_restrained_S_all      1.033
_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)+(0.0222P)²+4.2930P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0492
_refine_ls_wR_factor_ref         0.0526
_refine_special_details          ?
_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:
 C25(H25), C22(H22)
2.b Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C28(H28A,H28B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C13(H13), C4(H4), C14(H14), C2(H2), C40(H40), C9(H9), C20(H20),
 C18(H18), C19(H19), C39(H39), C38(H38), C10(H10), C37(H37), C11(H11), C8(H8),
 C41(H41), C34(H34), C30(H30), C33(H33), C31(H31), C32(H32)
2.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C42(H42A,H42B,H42C), C43(H43A,H43B,
 H43C), C27(H27A,H27B,H27C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.33431(2) 0.14522(2) 0.04791(2) 0.02053(4) Uani 1 1 d . . . . .
Si1 Si 0.24273(4) 0.39420(6) -0.03662(4) 0.02300(14) Uani 1 1 d . . . . .
N1 N 0.20153(12) 0.15784(18) -0.03436(11) 0.0204(4) Uani 1 1 d . . . . .
C35 C 0.43579(15) 0.1472(2) 0.16554(14) 0.0272(5) Uani 1 1 d . . . . .
H35A H 0.4760 0.2029 0.1633 0.033 Uiso 1 1 calc R . . . .
H35B H 0.4155 0.1861 0.1990 0.033 Uiso 1 1 calc R . . . .
C5 C 0.15707(13) 0.0562(2) -0.05082(13) 0.0219(5) Uani 1 1 d . . . . .
C3 C 0.06681(15) 0.1462(2) -0.16963(15) 0.0290(6) Uani 1 1 d . . . . .
H3 H 0.0216 0.1406 -0.2173 0.035 Uiso 1 1 calc R . . . .
N2 N 0.31168(12) 0.33099(18) 0.04754(11) 0.0210(4) Uani 1 1 d . . . . .
C21 C 0.40001(14) 0.4853(2) 0.13593(13) 0.0227(5) Uani 1 1 d . . . . .
C1 C 0.17847(14) 0.2572(2) -0.08024(13) 0.0225(5) Uani 1 1 d . . . . .
C13 C 0.26121(16) -0.2170(2) 0.11729(14) 0.0291(6) Uani 1 1 d . . . . .
H13 H 0.2869 -0.2817 0.1511 0.035 Uiso 1 1 calc R . . . .
C36 C 0.47930(14) 0.0370(2) 0.20624(14) 0.0246(5) Uani 1 1 d . . . . .
C4 C 0.08997(14) 0.0479(2) -0.12063(14) 0.0266(5) Uani 1 1 d . . . . .
H4 H 0.0603 -0.0250 -0.1345 0.032 Uiso 1 1 calc R . . . .
C7 C 0.13962(15) -0.1239(2) 0.02252(14) 0.0240(5) Uani 1 1 d . . . . .
C14 C 0.30549(16) -0.1272(2) 0.10702(14) 0.0277(6) Uani 1 1 d . . . . .
H14 H 0.3613 -0.1291 0.1360 0.033 Uiso 1 1 calc R . . . .
C15 C 0.27108(14) -0.0307(2) 0.05442(13) 0.0228(5) Uani 1 1 d . . . . .
C17 C 0.29868(15) 0.3865(2) 0.16344(14) 0.0235(5) Uani 1 1 d . . . . .
C16 C 0.33723(14) 0.4019(2) 0.11597(13) 0.0210(5) Uani 1 1 d . . . . .
C2 C 0.10999(15) 0.2524(2) -0.14865(14) 0.0280(6) Uani 1 1 d . . . . .
H2 H 0.0931 0.3215 -0.1806 0.034 Uiso 1 1 calc R . . . .
C23 C 0.16077(17) 0.3568(3) 0.15578(18) 0.0367(7) Uani 1 1 d . . . . .
H23A H 0.1797 0.3728 0.2102 0.055 Uiso 1 1 calc GR . . . .
H23B H 0.1163 0.3000 0.1388 0.055 Uiso 1 1 calc GR . . . .
H23C H 0.1434 0.4328 0.1275 0.055 Uiso 1 1 calc GR . . . .
C40 C 0.57164(18) -0.1261(3) 0.22208(18) 0.0384(7) Uani 1 1 d . . . . .
H40 H 0.6067 -0.1653 0.2060 0.046 Uiso 1 1 calc R . . . .
C12 C 0.17754(16) -0.2151(2) 0.07817(14) 0.0275(5) Uani 1 1 d . . . . .
C6 C 0.18931(14) -0.0374(2) 0.00951(13) 0.0217(5) Uani 1 1 d . . . . .
C25 C 0.44145(15) 0.5079(3) 0.08562(15) 0.0290(6) Uani 1 1 d . . . . .
H25 H 0.4170 0.4533 0.0405 0.035 Uiso 1 1 calc R . . . .
C9 C 0.01230(17) -0.2014(3) 0.00874(17) 0.0359(6) Uani 1 1 d . . . . .
H9 H -0.0437 -0.1951 -0.0134 0.043 Uiso 1 1 calc R . . . .
C20 C 0.42358(14) 0.5510(2) 0.20339(14) 0.0264(5) Uani 1 1 d . . . . .
H20 H 0.4646 0.6093 0.2165 0.032 Uiso 1 1 calc R . . . .
C22 C 0.22783(16) 0.3021(2) 0.14164(15) 0.0279(5) Uani 1 1 d . . . . .
H22 H 0.2064 0.2859 0.0859 0.033 Uiso 1 1 calc R . . . .
C18 C 0.32680(15) 0.4509(2) 0.23149(14) 0.0275(5) Uani 1 1 d . . . . .
H18 H 0.3031 0.4384 0.2650 0.033 Uiso 1 1 calc R . . . .
C19 C 0.38845(15) 0.5327(2) 0.25133(14) 0.0281(6) Uani 1 1 d . . . . .
H19 H 0.4065 0.5761 0.2978 0.034 Uiso 1 1 calc R . . . .
C39 C 0.56075(17) -0.1731(3) 0.28204(17) 0.0371(7) Uani 1 1 d . . . . .
H39 H 0.5884 -0.2436 0.3077 0.044 Uiso 1 1 calc R . . . .
C38 C 0.50879(16) -0.1156(3) 0.30408(16) 0.0357(7) Uani 1 1 d . . . . .
H38 H 0.5005 -0.1471 0.3452 0.043 Uiso 1 1 calc R . . . .
C10 C 0.05049(19) -0.2946(3) 0.06118(17) 0.0388(7) Uani 1 1 d . . . . .
H10 H 0.0204 -0.3530 0.0728 0.047 Uiso 1 1 calc R . . . .
C37 C 0.46881(15) -0.0127(3) 0.26673(15) 0.0315(6) Uani 1 1 d . . . . .
H37 H 0.4333 0.0252 0.2827 0.038 Uiso 1 1 calc R . . . .
C11 C 0.13106(18) -0.3002(3) 0.09501(16) 0.0346(6) Uani 1 1 d . . . . .
H11 H 0.1567 -0.3626 0.1308 0.042 Uiso 1 1 calc R . . . .
C8 C 0.05536(16) -0.1197(2) -0.01062(16) 0.0289(6) Uani 1 1 d . . . . .
H8 H 0.0283 -0.0588 -0.0470 0.035 Uiso 1 1 calc R . . . .
C41 C 0.53213(16) -0.0224(3) 0.18489(15) 0.0311(6) Uani 1 1 d . . . . .
H41 H 0.5411 0.0090 0.1442 0.037 Uiso 1 1 calc R . . . .
C24 C 0.25047(19) 0.1804(3) 0.18233(19) 0.0408(7) Uani 1 1 d . . . . .
H24A H 0.2924 0.1431 0.1726 0.061 Uiso 1 1 calc GR . . . .
H24B H 0.2041 0.1273 0.1635 0.061 Uiso 1 1 calc GR . . . .
H24C H 0.2695 0.1928 0.2371 0.061 Uiso 1 1 calc GR . . . .
C29 C 0.34633(16) 0.0357(3) -0.08198(15) 0.0290(6) Uani 1 1 d . . . . .
C28 C 0.39812(17) 0.1236(3) -0.02378(16) 0.0337(6) Uani 1 1 d . . . . .
H28A H 0.4018 0.2012 -0.0472 0.040 Uiso 1 1 calc R . . . .
H28B H 0.4520 0.0906 0.0058 0.040 Uiso 1 1 calc R . . . .
C34 C 0.28435(18) 0.0769(3) -0.14937(16) 0.0428(8) Uani 1 1 d . . . . .
H34 H 0.2767 0.1615 -0.1581 0.051 Uiso 1 1 calc R . . . .
C30 C 0.3556(2) -0.0879(3) -0.0694(2) 0.0488(8) Uani 1 1 d . . . . .
H30 H 0.3969 -0.1183 -0.0239 0.059 Uiso 1 1 calc R . . . .
C33 C 0.2347(2) -0.0012(5) -0.2027(2) 0.0654(12) Uani 1 1 d . . . . .
H33 H 0.1939 0.0292 -0.2485 0.079 Uiso 1 1 calc R . . . .
C31 C 0.3036(4) -0.1682(4) -0.1244(3) 0.0823(16) Uani 1 1 d . . . . .
H31 H 0.3096 -0.2531 -0.1162 0.099 Uiso 1 1 calc R . . . .
C32 C 0.2434(3) -0.1230(5) -0.1906(3) 0.0863(18) Uani 1 1 d . . . . .
H32 H 0.2081 -0.1771 -0.2277 0.104 Uiso 1 1 calc R . . . .
C42 C 0.28022(17) 0.4488(3) -0.10491(15) 0.0348(6) Uani 1 1 d . . . . .
H42A H 0.3094 0.5245 -0.0862 0.052 Uiso 1 1 calc GR . . . .
H42B H 0.2355 0.4627 -0.1546 0.052 Uiso 1 1 calc GR . . . .
H42C H 0.3155 0.3878 -0.1098 0.052 Uiso 1 1 calc GR . . . .
C43 C 0.18329(18) 0.5160(3) -0.02180(16) 0.0363(7) Uani 1 1 d . . . . .
H43A H 0.1585 0.4854 0.0096 0.054 Uiso 1 1 calc GR . . . .
H43B H 0.1422 0.5425 -0.0710 0.054 Uiso 1 1 calc GR . . . .
H43C H 0.2178 0.5844 0.0039 0.054 Uiso 1 1 calc GR . . . .
C27 C 0.4298(2) 0.6384(3) 0.05672(19) 0.0430(7) Uani 1 1 d . . . . .
H27A H 0.3732 0.6576 0.0321 0.064 Uiso 1 1 calc GR . . . .
H27B H 0.4518 0.6478 0.0200 0.064 Uiso 1 1 calc GR . . . .
H27C H 0.4570 0.6936 0.0995 0.064 Uiso 1 1 calc GR . . . .
C26 C 0.52949(17) 0.4772(3) 0.12692(19) 0.0470(8) Uani 1 1 d . . . . .
H26A H 0.5547 0.5283 0.1721 0.071 Uiso 1 1 calc GR . . . .
H26B H 0.5544 0.4917 0.0930 0.071 Uiso 1 1 calc GR . . . .
H26C H 0.5358 0.3919 0.1421 0.071 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N1 2.307(2) . ?
Hf1 C35 2.257(2) . ?
Hf1 N2 2.096(2) . ?
Hf1 C15 2.312(3) . ?
Hf1 C28 2.224(3) . ?
Si1 N2 1.736(2) . ?
Si1 C1 1.892(3) . ?
Si1 C42 1.865(3) . ?
Si1 C43 1.852(3) . ?
N1 C5 1.352(3) . ?
N1 C1 1.364(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.489(4) . ?
C5 C4 1.399(3) . ?
C5 C6 1.486(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(4) . ?
C3 C2 1.383(4) . ?
N2 C16 1.441(3) . ?
C21 C16 1.412(3) . ?
C21 C25 1.521(4) . ?
C21 C20 1.399(3) . ?
C1 C2 1.394(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.366(4) . ?
C13 C12 1.416(4) . ?
C36 C37 1.396(4) . ?
C36 C41 1.399(4) . ?
C4 H4 0.9500 . ?
C7 C12 1.426(4) . ?
C7 C6 1.435(3) . ?
C7 C8 1.425(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.426(3) . ?
C15 C6 1.399(3) . ?
C17 C16 1.418(3) . ?
C17 C22 1.526(4) . ?
C17 C18 1.395(3) . ?
C2 H2 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C22 1.530(4) . ?
C40 H40 0.9500 . ?
C40 C39 1.379(4) . ?
C40 C41 1.387(4) . ?
C12 C11 1.418(4) . ?
C25 H25 1.0000 . ?
C25 C27 1.531(4) . ?
C25 C26 1.528(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.409(4) . ?
C9 C8 1.373(4) . ?
C20 H20 0.9500 . ?
C20 C19 1.380(4) . ?
C22 H22 1.0000 . ?
C22 C24 1.525(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.385(4) . ?
C19 H19 0.9500 . ?
C39 H39 0.9500 . ?
C39 C38 1.384(4) . ?
C38 H38 0.9500 . ?
C38 C37 1.383(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.363(4) . ?
C37 H37 0.9500 . ?
C11 H11 0.9500 . ?
C8 H8 0.9500 . ?
C41 H41 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C29 C28 1.489(4) . ?
C29 C34 1.400(4) . ?
C29 C30 1.386(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C34 H34 0.9500 . ?
C34 C33 1.361(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.407(6) . ?
C33 H33 0.9500 . ?
C33 C32 1.364(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.388(8) . ?
C32 H32 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

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 Hf1 C15 70.37(8) . . ?
C35 Hf1 N1 152.13(9) . . ?
C35 Hf1 C15 100.20(9) . . ?
N2 Hf1 N1 77.44(7) . . ?
N2 Hf1 C35 94.20(8) . . ?
N2 Hf1 C15 135.69(8) . . ?
N2 Hf1 C28 105.55(10) . . ?
C28 Hf1 N1 106.48(9) . . ?
C28 Hf1 C35 101.36(10) . . ?
C28 Hf1 C15 112.16(10) . . ?
N2 Si1 C1 99.78(11) . . ?
N2 Si1 C42 116.85(12) . . ?
N2 Si1 C43 113.23(11) . . ?
C42 Si1 C1 107.61(12) . . ?
C43 Si1 C1 110.05(13) . . ?
C43 Si1 C42 108.75(14) . . ?
C5 N1 Hf1 118.89(15) . . ?
C5 N1 C1 121.8(2) . . ?
C1 N1 Hf1 116.29(15) . . ?
Hf1 C35 H35A 106.3 . . ?
Hf1 C35 H35B 106.3 . . ?
H35A C35 H35B 106.4 . . ?
C36 C35 Hf1 123.94(17) . . ?
C36 C35 H35A 106.3 . . ?
C36 C35 H35B 106.3 . . ?
N1 C5 C4 119.1(2) . . ?
N1 C5 C6 113.3(2) . . ?
C4 C5 C6 127.6(2) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.6(2) . . ?
Si1 N2 Hf1 117.62(10) . . ?
C16 N2 Hf1 123.03(15) . . ?
C16 N2 Si1 118.03(16) . . ?
C16 C21 C25 122.1(2) . . ?
C20 C21 C16 118.7(2) . . ?
C20 C21 C25 119.2(2) . . ?
N1 C1 Si1 113.05(17) . . ?
N1 C1 C2 119.7(2) . . ?
C2 C1 Si1 127.1(2) . . ?
C14 C13 H13 119.5 . . ?
C14 C13 C12 120.9(2) . . ?
C12 C13 H13 119.5 . . ?
C37 C36 C35 121.8(2) . . ?
C37 C36 C41 116.9(2) . . ?
C41 C36 C35 121.3(2) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 120.0(2) . . ?
C3 C4 H4 120.0 . . ?
C12 C7 C6 117.4(2) . . ?
C8 C7 C12 117.0(2) . . ?
C8 C7 C6 125.3(2) . . ?
C13 C14 H14 118.7 . . ?
C13 C14 C15 122.5(2) . . ?
C15 C14 H14 118.7 . . ?
C14 C15 Hf1 125.99(18) . . ?
C6 C15 Hf1 117.38(17) . . ?
C6 C15 C14 116.1(2) . . ?
C16 C17 C22 121.6(2) . . ?
C18 C17 C16 118.5(2) . . ?
C18 C17 C22 119.9(2) . . ?
C21 C16 N2 120.7(2) . . ?
C21 C16 C17 120.2(2) . . ?
C17 C16 N2 119.1(2) . . ?
C3 C2 C1 119.5(2) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
C39 C40 H40 119.6 . . ?
C39 C40 C41 120.9(3) . . ?
C41 C40 H40 119.6 . . ?
C13 C12 C7 119.3(2) . . ?
C13 C12 C11 121.1(2) . . ?
C11 C12 C7 119.6(2) . . ?
C7 C6 C5 122.3(2) . . ?
C15 C6 C5 114.6(2) . . ?
C15 C6 C7 123.0(2) . . ?
C21 C25 H25 107.8 . . ?
C21 C25 C27 111.3(2) . . ?
C21 C25 C26 111.4(2) . . ?
C27 C25 H25 107.8 . . ?
C26 C25 H25 107.8 . . ?
C26 C25 C27 110.5(3) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.6(3) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 C21 121.3(2) . . ?
C19 C20 H20 119.4 . . ?
C17 C22 C23 113.3(2) . . ?
C17 C22 H22 107.4 . . ?
C23 C22 H22 107.4 . . ?
C24 C22 C17 112.6(2) . . ?
C24 C22 C23 108.5(2) . . ?
C24 C22 H22 107.4 . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.4(2) . . ?
C19 C18 H18 119.3 . . ?
C20 C19 C18 119.8(2) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C40 C39 H39 120.6 . . ?
C40 C39 C38 118.8(3) . . ?
C38 C39 H39 120.6 . . ?
C39 C38 H38 119.8 . . ?
C37 C38 C39 120.5(3) . . ?
C37 C38 H38 119.8 . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.3(3) . . ?
C11 C10 H10 120.3 . . ?
C36 C37 H37 119.1 . . ?
C38 C37 C36 121.7(3) . . ?
C38 C37 H37 119.1 . . ?
C12 C11 H11 119.2 . . ?
C10 C11 C12 121.6(3) . . ?
C10 C11 H11 119.2 . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.7(3) . . ?
C9 C8 H8 119.1 . . ?
C36 C41 H41 119.4 . . ?
C40 C41 C36 121.2(3) . . ?
C40 C41 H41 119.4 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C34 C29 C28 120.3(3) . . ?
C30 C29 C28 121.2(3) . . ?
C30 C29 C34 118.4(3) . . ?
Hf1 C28 H28A 111.5 . . ?
Hf1 C28 H28B 111.5 . . ?
C29 C28 Hf1 101.58(17) . . ?
C29 C28 H28A 111.5 . . ?
C29 C28 H28B 111.5 . . ?
H28A C28 H28B 109.3 . . ?
C29 C34 H34 119.2 . . ?
C33 C34 C29 121.6(4) . . ?
C33 C34 H34 119.2 . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.6(4) . . ?
C31 C30 H30 120.2 . . ?
C34 C33 H33 119.9 . . ?
C34 C33 C32 120.2(4) . . ?
C32 C33 H33 119.9 . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.8(4) . . ?
C32 C31 H31 120.1 . . ?
C33 C32 C31 120.3(4) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
Si1 C42 H42A 109.5 . . ?
Si1 C42 H42B 109.5 . . ?
Si1 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si1 C43 H43A 109.5 . . ?
Si1 C43 H43B 109.5 . . ?
Si1 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

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 N1 C5 C4 -152.71(18) . . . . ?
Hf1 N1 C5 C6 25.2(3) . . . . ?
Hf1 N1 C1 Si1 -28.9(2) . . . . ?
Hf1 N1 C1 C2 155.79(19) . . . . ?
Hf1 C35 C36 C37 -106.2(3) . . . . ?
Hf1 C35 C36 C41 73.1(3) . . . . ?
Hf1 N2 C16 C21 107.5(2) . . . . ?
Hf1 N2 C16 C17 -72.2(3) . . . . ?
Hf1 C15 C6 C5 14.8(3) . . . . ?
Hf1 C15 C6 C7 -162.43(18) . . . . ?
Si1 N2 C16 C21 -85.9(3) . . . . ?
Si1 N2 C16 C17 94.3(2) . . . . ?
Si1 C1 C2 C3 -175.4(2) . . . . ?
N1 C5 C4 C3 -4.4(4) . . . . ?
N1 C5 C6 C7 151.5(2) . . . . ?
N1 C5 C6 C15 -25.8(3) . . . . ?
N1 C1 C2 C3 -0.9(4) . . . . ?
C35 C36 C37 C38 179.5(2) . . . . ?
C35 C36 C41 C40 -179.0(2) . . . . ?
C5 N1 C1 Si1 170.92(18) . . . . ?
C5 N1 C1 C2 -4.3(4) . . . . ?
N2 Si1 C1 N1 2.7(2) . . . . ?
N2 Si1 C1 C2 177.5(2) . . . . ?
C21 C20 C19 C18 -2.2(4) . . . . ?
C1 Si1 N2 Hf1 27.73(14) . . . . ?
C1 Si1 N2 C16 -139.55(18) . . . . ?
C1 N1 C5 C4 6.9(3) . . . . ?
C1 N1 C5 C6 -175.2(2) . . . . ?
C13 C14 C15 Hf1 167.1(2) . . . . ?
C13 C14 C15 C6 -4.4(4) . . . . ?
C13 C12 C11 C10 175.8(3) . . . . ?
C4 C5 C6 C7 -30.8(4) . . . . ?
C4 C5 C6 C15 151.9(2) . . . . ?
C4 C3 C2 C1 3.2(4) . . . . ?
C7 C12 C11 C10 -2.3(4) . . . . ?
C14 C13 C12 C7 5.5(4) . . . . ?
C14 C13 C12 C11 -172.7(3) . . . . ?
C14 C15 C6 C5 -173.0(2) . . . . ?
C14 C15 C6 C7 9.8(4) . . . . ?
C17 C18 C19 C20 -0.4(4) . . . . ?
C16 C21 C25 C27 116.7(3) . . . . ?
C16 C21 C25 C26 -119.5(3) . . . . ?
C16 C21 C20 C19 2.1(4) . . . . ?
C16 C17 C22 C23 -136.1(3) . . . . ?
C16 C17 C22 C24 100.4(3) . . . . ?
C16 C17 C18 C19 3.1(4) . . . . ?
C2 C3 C4 C5 -0.6(4) . . . . ?
C40 C39 C38 C37 -0.3(4) . . . . ?
C12 C13 C14 C15 -3.1(4) . . . . ?
C12 C7 C6 C5 175.5(2) . . . . ?
C12 C7 C6 C15 -7.5(4) . . . . ?
C12 C7 C8 C9 -1.4(4) . . . . ?
C6 C5 C4 C3 178.0(2) . . . . ?
C6 C7 C12 C13 -0.4(3) . . . . ?
C6 C7 C12 C11 177.9(2) . . . . ?
C6 C7 C8 C9 -175.5(3) . . . . ?
C25 C21 C16 N2 2.2(4) . . . . ?
C25 C21 C16 C17 -178.0(2) . . . . ?
C25 C21 C20 C19 -179.2(2) . . . . ?
C9 C10 C11 C12 -0.7(4) . . . . ?
C20 C21 C16 N2 -179.1(2) . . . . ?
C20 C21 C16 C17 0.6(4) . . . . ?
C20 C21 C25 C27 -62.0(3) . . . . ?
C20 C21 C25 C26 61.9(3) . . . . ?
C22 C17 C16 N2 -3.5(3) . . . . ?
C22 C17 C16 C21 176.7(2) . . . . ?
C22 C17 C18 C19 -176.8(2) . . . . ?
C18 C17 C16 N2 176.6(2) . . . . ?
C18 C17 C16 C21 -3.1(4) . . . . ?
C18 C17 C22 C23 43.8(3) . . . . ?
C18 C17 C22 C24 -79.7(3) . . . . ?
C39 C40 C41 C36 -0.8(4) . . . . ?
C39 C38 C37 C36 -0.2(4) . . . . ?
C10 C9 C8 C7 -1.5(4) . . . . ?
C37 C36 C41 C40 0.4(4) . . . . ?
C8 C7 C12 C13 -174.9(2) . . . . ?
C8 C7 C12 C11 3.3(4) . . . . ?
C8 C7 C6 C5 -10.5(4) . . . . ?
C8 C7 C6 C15 166.5(2) . . . . ?
C8 C9 C10 C11 2.6(5) . . . . ?
C41 C36 C37 C38 0.1(4) . . . . ?
C41 C40 C39 C38 0.8(4) . . . . ?
C29 C34 C33 C32 1.4(5) . . . . ?
C29 C30 C31 C32 -0.1(6) . . . . ?
C28 C29 C34 C33 -178.2(3) . . . . ?
C28 C29 C30 C31 177.5(3) . . . . ?
C34 C29 C28 Hf1 90.2(3) . . . . ?
C34 C29 C30 C31 0.6(5) . . . . ?
C34 C33 C32 C31 -0.9(7) . . . . ?
C30 C29 C28 Hf1 -86.6(3) . . . . ?
C30 C29 C34 C33 -1.3(4) . . . . ?
C30 C31 C32 C33 0.2(7) . . . . ?
C42 Si1 N2 Hf1 -87.82(15) . . . . ?
C42 Si1 N2 C16 104.9(2) . . . . ?
C42 Si1 C1 N1 125.05(19) . . . . ?
C42 Si1 C1 C2 -60.1(3) . . . . ?
C43 Si1 N2 Hf1 144.64(14) . . . . ?
C43 Si1 N2 C16 -22.6(2) . . . . ?
C43 Si1 C1 N1 -116.60(19) . . . . ?
C43 Si1 C1 C2 58.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene/hexane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_pk1323
_database_code_depnum_ccdc_archive 'CCDC 1987156'
loop_
_audit_author_name
_audit_author_address
'Pavel Kulyabin'
;M V Lomonosov Moscow State University
Russia
;
_audit_update_record             
;
2020-02-28 deposited with the CCDC.	2020-04-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H40 Hf N2 Si, 0.5(C7 H8)'
_chemical_formula_sum            'C40.50 H44 Hf N2 Si'
_chemical_formula_weight         765.35

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'
Si Si 0.0817 0.0704 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7827(4)
_cell_length_b                   10.8823(5)
_cell_length_c                   17.9126(8)
_cell_angle_alpha                90.6290(10)
_cell_angle_beta                 92.4150(10)
_cell_angle_gamma                111.6070(10)
_cell_volume                     1770.65(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      3
_cell_measurement_theta_max      25

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_F_000             774
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    3.009
_shelx_estimated_absorpt_T_min   0.584
_shelx_estimated_absorpt_T_max   0.661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1659
_exptl_absorpt_correction_T_max  0.2125
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART APEX II diffractometer'
_diffrn_detector_type            'Bruker APEX II CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32021
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.014
_diffrn_reflns_theta_max         30.720
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10982
_reflns_number_gt                9797
_reflns_threshold_expression     I>2σ(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0266P)²+0.3988P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10982
_refine_ls_number_parameters     428
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0228
_refine_ls_wR_factor_ref         0.0532
_refine_ls_wR_factor_gt          0.0512
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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 0.82683(2) 0.64932(2) 0.66039(2) 0.02444(3) Uani 1 1 d . . . . .
Si1 Si 0.54589(5) 0.60655(5) 0.77207(3) 0.01871(9) Uani 1 1 d . . . . .
N1 N 0.59234(17) 0.64557(15) 0.62280(8) 0.0216(3) Uani 1 1 d . . . . .
N2 N 0.73286(16) 0.66125(15) 0.76214(8) 0.0200(3) Uani 1 1 d . . . . .
C1 C 0.8262(2) 0.7068(2) 0.53919(11) 0.0296(4) Uani 1 1 d . . . . .
C2 C 0.9475(3) 0.7367(2) 0.49395(13) 0.0387(5) Uani 1 1 d . . . . .
H2A H 1.039640 0.742521 0.516190 0.046 Uiso 1 1 calc R U . . .
C3 C 0.9378(3) 0.7579(3) 0.41805(13) 0.0415(5) Uani 1 1 d . . . . .
H3A H 1.022357 0.777536 0.389330 0.050 Uiso 1 1 calc R U . . .
C4 C 0.8059(3) 0.7507(2) 0.38424(12) 0.0385(5) Uani 1 1 d . . . . .
H4A H 0.799657 0.765897 0.332302 0.046 Uiso 1 1 calc R U . . .
C5 C 0.6822(3) 0.7213(2) 0.42601(11) 0.0330(4) Uani 1 1 d . . . . .
H5A H 0.591155 0.716670 0.402912 0.040 Uiso 1 1 calc R U . . .
C6 C 0.6925(2) 0.69855(19) 0.50255(10) 0.0263(4) Uani 1 1 d . . . . .
C7 C 0.5634(2) 0.66240(18) 0.54941(10) 0.0240(4) Uani 1 1 d . . . . .
C8 C 0.4211(2) 0.6457(2) 0.52376(11) 0.0297(4) Uani 1 1 d . . . . .
H8A H 0.402144 0.661089 0.472959 0.036 Uiso 1 1 calc R U . . .
C9 C 0.3081(2) 0.6070(2) 0.57197(11) 0.0302(4) Uani 1 1 d . . . . .
H9A H 0.210349 0.592784 0.554280 0.036 Uiso 1 1 calc R U . . .
C10 C 0.3377(2) 0.5888(2) 0.64679(11) 0.0261(4) Uani 1 1 d . . . . .
H10A H 0.260365 0.561094 0.680532 0.031 Uiso 1 1 calc R U . . .
C11 C 0.4820(2) 0.61167(17) 0.67164(10) 0.0216(3) Uani 1 1 d . . . . .
C12 C 0.82997(19) 0.72334(18) 0.82583(9) 0.0206(3) Uani 1 1 d . . . . .
C13 C 0.8673(2) 0.86016(19) 0.84054(10) 0.0241(4) Uani 1 1 d . . . . .
C14 C 0.9635(2) 0.9199(2) 0.90144(11) 0.0301(4) Uani 1 1 d . . . . .
H14A H 0.989781 1.011858 0.911370 0.036 Uiso 1 1 calc R U . . .
C15 C 1.0214(2) 0.8486(2) 0.94765(11) 0.0347(5) Uani 1 1 d . . . . .
H15A H 1.086802 0.891123 0.988845 0.042 Uiso 1 1 calc R U . . .
C16 C 0.9832(2) 0.7148(2) 0.93336(11) 0.0321(4) Uani 1 1 d . . . . .
H16A H 1.021967 0.665651 0.965665 0.039 Uiso 1 1 calc R U . . .
C17 C 0.8893(2) 0.6502(2) 0.87268(10) 0.0245(4) Uani 1 1 d . . . . .
C18 C 0.8068(2) 0.9453(2) 0.79230(12) 0.0294(4) Uani 1 1 d . . . . .
H18A H 0.718472 0.884566 0.762600 0.035 Uiso 1 1 calc R U . . .
C19 C 0.9177(3) 1.0257(3) 0.73726(16) 0.0544(7) Uani 1 1 d . . . . .
H19A H 0.934717 0.965811 0.700751 0.082 Uiso 1 1 calc R U . . .
H19B H 1.010668 1.077386 0.764428 0.082 Uiso 1 1 calc R U . . .
H19C H 0.878931 1.085649 0.711219 0.082 Uiso 1 1 calc R U . . .
C20 C 0.7582(3) 1.0414(2) 0.83788(14) 0.0398(5) Uani 1 1 d . . . . .
H20A H 0.685416 0.991605 0.873152 0.060 Uiso 1 1 calc R U . . .
H20B H 0.714237 1.088291 0.803987 0.060 Uiso 1 1 calc R U . . .
H20C H 0.843809 1.105374 0.865538 0.060 Uiso 1 1 calc R U . . .
C21 C 0.8547(2) 0.5037(2) 0.85948(12) 0.0295(4) Uani 1 1 d . . . . .
H21A H 0.792920 0.475836 0.811892 0.035 Uiso 1 1 calc R U . . .
C22 C 0.7658(3) 0.4215(3) 0.92248(14) 0.0424(6) Uani 1 1 d . . . . .
H22A H 0.674628 0.438436 0.926529 0.064 Uiso 1 1 calc R U . . .
H22B H 0.824213 0.446346 0.969852 0.064 Uiso 1 1 calc R U . . .
H22C H 0.741734 0.327314 0.911216 0.064 Uiso 1 1 calc R U . . .
C23 C 0.9953(3) 0.4740(2) 0.85017(14) 0.0387(5) Uani 1 1 d . . . . .
H23A H 1.052569 0.528872 0.810924 0.058 Uiso 1 1 calc R U . . .
H23B H 0.968426 0.380435 0.836255 0.058 Uiso 1 1 calc R U . . .
H23C H 1.054478 0.493924 0.897417 0.058 Uiso 1 1 calc R U . . .
C24 C 1.0628(2) 0.7743(3) 0.68432(13) 0.0433(6) Uani 1 1 d . . . . .
H24A H 1.124797 0.732767 0.661302 0.065 Uiso 1 1 calc R U . . .
H24B H 1.084027 0.783038 0.738500 0.065 Uiso 1 1 calc R U . . .
H24C H 1.083472 0.861974 0.663703 0.065 Uiso 1 1 calc R U . . .
C25 C 0.8347(3) 0.4491(2) 0.64891(12) 0.0388(5) Uani 1 1 d . . . . .
H25A H 0.894123 0.434611 0.690874 0.058 Uiso 1 1 calc R U . . .
H25B H 0.878936 0.441401 0.601852 0.058 Uiso 1 1 calc R U . . .
H25C H 0.734610 0.382640 0.648940 0.058 Uiso 1 1 calc R U . . .
C26 C 0.48574(19) 0.71220(17) 0.83564(10) 0.0211(3) Uani 1 1 d . . . . .
C27 C 0.3920(2) 0.77594(18) 0.81151(11) 0.0256(4) Uani 1 1 d . . . . .
H27A H 0.361693 0.770679 0.760104 0.031 Uiso 1 1 calc R U . . .
C28 C 0.3422(2) 0.8474(2) 0.86183(13) 0.0327(4) Uani 1 1 d . . . . .
H28A H 0.276439 0.888325 0.844705 0.039 Uiso 1 1 calc R U . . .
C29 C 0.3882(2) 0.8586(2) 0.93610(13) 0.0355(5) Uani 1 1 d . . . . .
H29A H 0.355094 0.908015 0.970066 0.043 Uiso 1 1 calc R U . . .
C30 C 0.4825(2) 0.7980(2) 0.96142(12) 0.0325(4) Uani 1 1 d . . . . .
H30A H 0.514864 0.806687 1.012630 0.039 Uiso 1 1 calc R U . . .
C31 C 0.5301(2) 0.72433(19) 0.91195(11) 0.0264(4) Uani 1 1 d . . . . .
H31A H 0.593364 0.681626 0.930013 0.032 Uiso 1 1 calc R U . . .
C32 C 0.4539(2) 0.43281(18) 0.80468(11) 0.0232(3) Uani 1 1 d . . . . .
C33 C 0.3464(2) 0.4034(2) 0.85729(13) 0.0326(4) Uani 1 1 d . . . . .
H33A H 0.321889 0.472846 0.878079 0.039 Uiso 1 1 calc R U . . .
C34 C 0.2738(3) 0.2746(2) 0.88019(16) 0.0426(6) Uani 1 1 d . . . . .
H34A H 0.201920 0.256962 0.916745 0.051 Uiso 1 1 calc R U . . .
C35 C 0.3072(2) 0.1729(2) 0.84933(16) 0.0408(6) Uani 1 1 d . . . . .
H35A H 0.257331 0.084672 0.864250 0.049 Uiso 1 1 calc R U . . .
C36 C 0.4130(2) 0.1991(2) 0.79679(14) 0.0361(5) Uani 1 1 d . . . . .
H36A H 0.436195 0.128840 0.775982 0.043 Uiso 1 1 calc R U . . .
C37 C 0.4855(2) 0.32728(19) 0.77432(12) 0.0282(4) Uani 1 1 d . . . . .
H37A H 0.557482 0.344028 0.737878 0.034 Uiso 1 1 calc R U . . .
C1S C 0.4926(5) 1.0021(5) 0.4613(2) 0.0513(14) Uani 0.5 1 d DG . P A -1
C2S C 0.3862(4) 0.9909(4) 0.5126(3) 0.047(2) Uani 0.5 1 d G . P A -1
H2SA H 0.291304 0.987027 0.495861 0.056 Uiso 0.5 1 calc R U P A -1
C3S C 0.4188(5) 0.9852(5) 0.5885(2) 0.068(2) Uani 0.5 1 d G . P A -1
H3SA H 0.346081 0.977480 0.623590 0.081 Uiso 0.5 1 calc R U P A -1
C4S C 0.5577(6) 0.9908(5) 0.6131(2) 0.067(3) Uani 0.5 1 d G . P A -1
H4SA H 0.579941 0.986906 0.664930 0.081 Uiso 0.5 1 calc R U P A -1
C5S C 0.6641(5) 1.0021(4) 0.5618(3) 0.0599(16) Uani 0.5 1 d G . P A -1
H5SA H 0.759026 1.005879 0.578542 0.072 Uiso 0.5 1 calc R U P A -1
C6S C 0.6315(5) 1.0077(4) 0.4859(3) 0.073(4) Uani 0.5 1 d G . P A -1
H6SA H 0.704252 1.015426 0.450813 0.087 Uiso 0.5 1 calc R U P A -1
C7S C 0.4649(17) 1.0100(12) 0.3791(4) 0.119(7) Uani 0.5 1 d D . P A -1
H7SA H 0.413083 1.070616 0.370228 0.179 Uiso 0.5 1 calc R U P A -1
H7SB H 0.404487 0.921889 0.358563 0.179 Uiso 0.5 1 calc R U P A -1
H7SC H 0.558987 1.042481 0.354765 0.179 Uiso 0.5 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 2.0995(15) . ?
Hf1 C25 2.216(2) . ?
Hf1 C24 2.226(2) . ?
Hf1 C1 2.266(2) . ?
Hf1 N1 2.3490(15) . ?
Si1 N2 1.7203(16) . ?
Si1 C26 1.8684(19) . ?
Si1 C32 1.8818(19) . ?
Si1 C11 1.8876(18) . ?
N1 C7 1.362(2) . ?
N1 C11 1.364(2) . ?
N2 C12 1.442(2) . ?
C1 C2 1.405(3) . ?
C1 C6 1.411(3) . ?
C2 C3 1.387(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.377(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.387(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.402(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.478(3) . ?
C7 C8 1.392(3) . ?
C8 C9 1.375(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.391(3) . ?
C9 H9A 0.9500 . ?
C10 C11 1.393(3) . ?
C10 H10A 0.9500 . ?
C12 C17 1.410(2) . ?
C12 C13 1.415(3) . ?
C13 C14 1.395(3) . ?
C13 C18 1.528(3) . ?
C14 C15 1.381(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.381(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.394(3) . ?
C16 H16A 0.9500 . ?
C17 C21 1.517(3) . ?
C18 C19 1.524(3) . ?
C18 C20 1.538(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 C22 1.537(3) . ?
C21 C23 1.539(3) . ?
C21 H21A 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.396(3) . ?
C26 C31 1.406(3) . ?
C27 C28 1.399(3) . ?
C27 H27A 0.9500 . ?
C28 C29 1.376(3) . ?
C28 H28A 0.9500 . ?
C29 C30 1.382(3) . ?
C29 H29A 0.9500 . ?
C30 C31 1.393(3) . ?
C30 H30A 0.9500 . ?
C31 H31A 0.9500 . ?
C32 C33 1.393(3) . ?
C32 C37 1.404(3) . ?
C33 C34 1.393(3) . ?
C33 H33A 0.9500 . ?
C34 C35 1.381(3) . ?
C34 H34A 0.9500 . ?
C35 C36 1.382(3) . ?
C35 H35A 0.9500 . ?
C36 C37 1.385(3) . ?
C36 H36A 0.9500 . ?
C37 H37A 0.9500 . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C1S C7S 1.495(6) . ?
C2S C3S 1.3900 . ?
C2S H2SA 0.9500 . ?
C3S C4S 1.3900 . ?
C3S H3SA 0.9500 . ?
C4S C5S 1.3900 . ?
C4S H4SA 0.9500 . ?
C5S C6S 1.3900 . ?
C5S H5SA 0.9500 . ?
C6S H6SA 0.9500 . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?

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 C25 108.03(7) . . ?
N2 Hf1 C24 102.39(7) . . ?
C25 Hf1 C24 102.02(10) . . ?
N2 Hf1 C1 142.03(7) . . ?
C25 Hf1 C1 101.29(8) . . ?
C24 Hf1 C1 94.34(8) . . ?
N2 Hf1 N1 76.82(5) . . ?
C25 Hf1 N1 110.50(8) . . ?
C24 Hf1 N1 146.10(9) . . ?
C1 Hf1 N1 70.55(6) . . ?
N2 Si1 C26 114.58(8) . . ?
N2 Si1 C32 116.87(8) . . ?
C26 Si1 C32 105.41(8) . . ?
N2 Si1 C11 99.66(8) . . ?
C26 Si1 C11 112.20(8) . . ?
C32 Si1 C11 108.06(8) . . ?
C7 N1 C11 120.18(16) . . ?
C7 N1 Hf1 118.87(12) . . ?
C11 N1 Hf1 120.50(11) . . ?
C12 N2 Si1 118.58(12) . . ?
C12 N2 Hf1 118.25(11) . . ?
Si1 N2 Hf1 123.12(8) . . ?
C2 C1 C6 115.86(19) . . ?
C2 C1 Hf1 124.53(15) . . ?
C6 C1 Hf1 119.20(14) . . ?
C3 C2 C1 122.5(2) . . ?
C3 C2 H2A 118.7 . . ?
C1 C2 H2A 118.7 . . ?
C4 C3 C2 120.1(2) . . ?
C4 C3 H3A 119.9 . . ?
C2 C3 H3A 119.9 . . ?
C3 C4 C5 120.0(2) . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C4 C5 C6 119.6(2) . . ?
C4 C5 H5A 120.2 . . ?
C6 C5 H5A 120.2 . . ?
C5 C6 C1 121.95(19) . . ?
C5 C6 C7 122.02(18) . . ?
C1 C6 C7 116.02(17) . . ?
N1 C7 C8 120.28(18) . . ?
N1 C7 C6 114.69(16) . . ?
C8 C7 C6 125.03(17) . . ?
C9 C8 C7 120.00(18) . . ?
C9 C8 H8A 120.0 . . ?
C7 C8 H8A 120.0 . . ?
C8 C9 C10 119.60(18) . . ?
C8 C9 H9A 120.2 . . ?
C10 C9 H9A 120.2 . . ?
C9 C10 C11 119.19(19) . . ?
C9 C10 H10A 120.4 . . ?
C11 C10 H10A 120.4 . . ?
N1 C11 C10 120.65(17) . . ?
N1 C11 Si1 114.05(13) . . ?
C10 C11 Si1 125.26(14) . . ?
C17 C12 C13 119.86(17) . . ?
C17 C12 N2 121.01(16) . . ?
C13 C12 N2 119.13(16) . . ?
C14 C13 C12 118.72(18) . . ?
C14 C13 C18 118.60(18) . . ?
C12 C13 C18 122.68(16) . . ?
C15 C14 C13 121.6(2) . . ?
C15 C14 H14A 119.2 . . ?
C13 C14 H14A 119.2 . . ?
C14 C15 C16 119.29(19) . . ?
C14 C15 H15A 120.4 . . ?
C16 C15 H15A 120.4 . . ?
C15 C16 C17 121.61(19) . . ?
C15 C16 H16A 119.2 . . ?
C17 C16 H16A 119.2 . . ?
C16 C17 C12 118.88(19) . . ?
C16 C17 C21 118.71(17) . . ?
C12 C17 C21 122.41(17) . . ?
C19 C18 C13 112.05(19) . . ?
C19 C18 C20 108.0(2) . . ?
C13 C18 C20 113.57(17) . . ?
C19 C18 H18A 107.7 . . ?
C13 C18 H18A 107.7 . . ?
C20 C18 H18A 107.7 . . ?
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 . . ?
C17 C21 C22 111.53(18) . . ?
C17 C21 C23 111.72(18) . . ?
C22 C21 C23 110.20(17) . . ?
C17 C21 H21A 107.7 . . ?
C22 C21 H21A 107.7 . . ?
C23 C21 H21A 107.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Hf1 C24 H24A 109.5 . . ?
Hf1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Hf1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Hf1 C25 H25A 109.5 . . ?
Hf1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Hf1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C31 117.68(17) . . ?
C27 C26 Si1 122.80(14) . . ?
C31 C26 Si1 119.46(14) . . ?
C26 C27 C28 121.04(19) . . ?
C26 C27 H27A 119.5 . . ?
C28 C27 H27A 119.5 . . ?
C29 C28 C27 120.0(2) . . ?
C29 C28 H28A 120.0 . . ?
C27 C28 H28A 120.0 . . ?
C28 C29 C30 120.18(19) . . ?
C28 C29 H29A 119.9 . . ?
C30 C29 H29A 119.9 . . ?
C29 C30 C31 120.1(2) . . ?
C29 C30 H30A 120.0 . . ?
C31 C30 H30A 120.0 . . ?
C30 C31 C26 120.94(19) . . ?
C30 C31 H31A 119.5 . . ?
C26 C31 H31A 119.5 . . ?
C33 C32 C37 117.54(18) . . ?
C33 C32 Si1 120.94(14) . . ?
C37 C32 Si1 121.45(15) . . ?
C34 C33 C32 121.7(2) . . ?
C34 C33 H33A 119.2 . . ?
C32 C33 H33A 119.2 . . ?
C35 C34 C33 119.5(2) . . ?
C35 C34 H34A 120.3 . . ?
C33 C34 H34A 120.3 . . ?
C34 C35 C36 120.1(2) . . ?
C34 C35 H35A 119.9 . . ?
C36 C35 H35A 119.9 . . ?
C35 C36 C37 120.3(2) . . ?
C35 C36 H36A 119.9 . . ?
C37 C36 H36A 119.9 . . ?
C36 C37 C32 120.9(2) . . ?
C36 C37 H37A 119.5 . . ?
C32 C37 H37A 119.5 . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S C7S 122.6(7) . . ?
C6S C1S C7S 117.4(7) . . ?
C3S C2S C1S 120.0 . . ?
C3S C2S H2SA 120.0 . . ?
C1S C2S H2SA 120.0 . . ?
C2S C3S C4S 120.0 . . ?
C2S C3S H3SA 120.0 . . ?
C4S C3S H3SA 120.0 . . ?
C5S C4S C3S 120.0 . . ?
C5S C4S H4SA 120.0 . . ?
C3S C4S H4SA 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C6S C5S H5SA 120.0 . . ?
C4S C5S H5SA 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C5S C6S H6SA 120.0 . . ?
C1S C6S H6SA 120.0 . . ?
C1S C7S H7SA 109.5 . . ?
C1S C7S H7SB 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
C1S C7S H7SC 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?

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
C26 Si1 N2 C12 35.24(15) . . . . ?
C32 Si1 N2 C12 -88.77(15) . . . . ?
C11 Si1 N2 C12 155.20(13) . . . . ?
C26 Si1 N2 Hf1 -142.06(9) . . . . ?
C32 Si1 N2 Hf1 93.93(11) . . . . ?
C11 Si1 N2 Hf1 -22.10(11) . . . . ?
C6 C1 C2 C3 0.5(3) . . . . ?
Hf1 C1 C2 C3 173.12(19) . . . . ?
C1 C2 C3 C4 0.3(4) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C3 C4 C5 C6 -0.3(3) . . . . ?
C4 C5 C6 C1 1.1(3) . . . . ?
C4 C5 C6 C7 -177.9(2) . . . . ?
C2 C1 C6 C5 -1.2(3) . . . . ?
Hf1 C1 C6 C5 -174.24(15) . . . . ?
C2 C1 C6 C7 177.88(19) . . . . ?
Hf1 C1 C6 C7 4.8(2) . . . . ?
C11 N1 C7 C8 0.3(3) . . . . ?
Hf1 N1 C7 C8 172.64(14) . . . . ?
C11 N1 C7 C6 -179.80(16) . . . . ?
Hf1 N1 C7 C6 -7.4(2) . . . . ?
C5 C6 C7 N1 -179.10(18) . . . . ?
C1 C6 C7 N1 1.8(3) . . . . ?
C5 C6 C7 C8 0.8(3) . . . . ?
C1 C6 C7 C8 -178.26(19) . . . . ?
N1 C7 C8 C9 -2.6(3) . . . . ?
C6 C7 C8 C9 177.52(19) . . . . ?
C7 C8 C9 C10 2.0(3) . . . . ?
C8 C9 C10 C11 0.7(3) . . . . ?
C7 N1 C11 C10 2.5(3) . . . . ?
Hf1 N1 C11 C10 -169.71(13) . . . . ?
C7 N1 C11 Si1 -175.22(13) . . . . ?
Hf1 N1 C11 Si1 12.55(17) . . . . ?
C9 C10 C11 N1 -3.0(3) . . . . ?
C9 C10 C11 Si1 174.46(15) . . . . ?
N2 Si1 C11 N1 4.07(14) . . . . ?
C26 Si1 C11 N1 125.76(13) . . . . ?
C32 Si1 C11 N1 -118.46(14) . . . . ?
N2 Si1 C11 C10 -173.55(16) . . . . ?
C26 Si1 C11 C10 -51.86(18) . . . . ?
C32 Si1 C11 C10 63.92(18) . . . . ?
Si1 N2 C12 C17 95.73(18) . . . . ?
Hf1 N2 C12 C17 -86.83(18) . . . . ?
Si1 N2 C12 C13 -85.13(18) . . . . ?
Hf1 N2 C12 C13 92.30(17) . . . . ?
C17 C12 C13 C14 0.3(3) . . . . ?
N2 C12 C13 C14 -178.81(16) . . . . ?
C17 C12 C13 C18 -179.81(17) . . . . ?
N2 C12 C13 C18 1.0(3) . . . . ?
C12 C13 C14 C15 -0.6(3) . . . . ?
C18 C13 C14 C15 179.53(19) . . . . ?
C13 C14 C15 C16 0.0(3) . . . . ?
C14 C15 C16 C17 1.0(3) . . . . ?
C15 C16 C17 C12 -1.2(3) . . . . ?
C15 C16 C17 C21 178.73(19) . . . . ?
C13 C12 C17 C16 0.6(3) . . . . ?
N2 C12 C17 C16 179.68(17) . . . . ?
C13 C12 C17 C21 -179.41(17) . . . . ?
N2 C12 C17 C21 -0.3(3) . . . . ?
C14 C13 C18 C19 79.4(3) . . . . ?
C12 C13 C18 C19 -100.5(2) . . . . ?
C14 C13 C18 C20 -43.3(2) . . . . ?
C12 C13 C18 C20 136.8(2) . . . . ?
C16 C17 C21 C22 66.3(2) . . . . ?
C12 C17 C21 C22 -113.7(2) . . . . ?
C16 C17 C21 C23 -57.5(2) . . . . ?
C12 C17 C21 C23 122.5(2) . . . . ?
N2 Si1 C26 C27 118.68(16) . . . . ?
C32 Si1 C26 C27 -111.40(16) . . . . ?
C11 Si1 C26 C27 5.97(18) . . . . ?
N2 Si1 C26 C31 -64.36(16) . . . . ?
C32 Si1 C26 C31 65.56(16) . . . . ?
C11 Si1 C26 C31 -177.07(14) . . . . ?
C31 C26 C27 C28 -1.1(3) . . . . ?
Si1 C26 C27 C28 175.95(15) . . . . ?
C26 C27 C28 C29 1.6(3) . . . . ?
C27 C28 C29 C30 -0.7(3) . . . . ?
C28 C29 C30 C31 -0.7(3) . . . . ?
C29 C30 C31 C26 1.2(3) . . . . ?
C27 C26 C31 C30 -0.3(3) . . . . ?
Si1 C26 C31 C30 -177.45(15) . . . . ?
N2 Si1 C32 C33 138.22(16) . . . . ?
C26 Si1 C32 C33 9.65(19) . . . . ?
C11 Si1 C32 C33 -110.49(17) . . . . ?
N2 Si1 C32 C37 -45.06(18) . . . . ?
C26 Si1 C32 C37 -173.62(15) . . . . ?
C11 Si1 C32 C37 66.23(17) . . . . ?
C37 C32 C33 C34 1.0(3) . . . . ?
Si1 C32 C33 C34 177.85(19) . . . . ?
C32 C33 C34 C35 -1.0(4) . . . . ?
C33 C34 C35 C36 0.7(4) . . . . ?
C34 C35 C36 C37 -0.5(4) . . . . ?
C35 C36 C37 C32 0.5(3) . . . . ?
C33 C32 C37 C36 -0.7(3) . . . . ?
Si1 C32 C37 C36 -177.56(16) . . . . ?
C6S C1S C2S C3S 0.0 . . . . ?
C7S C1S C2S C3S -179.4(8) . . . . ?
C1S C2S C3S C4S 0.0 . . . . ?
C2S C3S C4S C5S 0.0 . . . . ?
C3S C4S C5S C6S 0.0 . . . . ?
C4S C5S C6S C1S 0.0 . . . . ?
C2S C1S C6S C5S 0.0 . . . . ?
C7S C1S C6S C5S 179.4(8) . . . . ?

_refine_diff_density_max         1.277
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.080


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene/hexane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
