# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_1977
_database_code_depnum_ccdc_archive 'CCDC 2301574'
loop_
_audit_author_name
_audit_author_address
'Pavel Kulyabin'
;M V Lomonosov Moscow State University
Russia
;
_audit_update_record             
;
2023-10-16 deposited with the CCDC.	2024-09-10 downloaded from the CCDC.
;
_audit_creation_date             2017-12-15
_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         'C27 H36 Hf N2 Si'
_chemical_formula_sum            'C27 H36 Hf N2 Si'
_chemical_formula_weight         595.16
_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                   9.6477(7)
_cell_length_b                   10.3442(8)
_cell_length_c                   15.3145(12)
_cell_angle_alpha                88.4150(10)
_cell_angle_beta                 72.4220(10)
_cell_angle_gamma                63.5670(10)
_cell_volume                     1294.42(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8821
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.772
_cell_measurement_theta_min      2.433
_shelx_estimated_absorpt_T_max   0.579
_shelx_estimated_absorpt_T_min   0.495
_exptl_absorpt_coefficient_mu    4.092
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1186 before and 0.0478 after correction. The Ratio of minimum to maximum transmission is 0.6291. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             596
_exptl_crystal_preparation       ?
_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  0.0453
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12591
_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         26.022
_diffrn_reflns_theta_min         1.406
_diffrn_ambient_temperature      120
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            APEX-II
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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                4704
_reflns_number_total             5091
_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         2.992
_refine_diff_density_min         -2.551
_refine_diff_density_rms         0.180
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         5091
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0338
_refine_ls_restrained_S_all      1.028
_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)+(0.0613P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0892
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H1E)=Sof(H1C)=Sof(H1D)=1-FVAR(1)
 Sof(H1B)=Sof(H1A)=Sof(H1F)=FVAR(1)
 Sof(H2A)=Sof(H2C)=Sof(H2D)=1-FVAR(2)
 Sof(H2E)=Sof(H2F)=Sof(H2B)=FVAR(2)
3.a Ternary CH refined with riding coordinates:
 C9(H9), C12(H12)
3.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C18(H18), C19(H19), C20(H20), C23(H23), C24(H24),
 C25(H25), C26(H26)
3.c Disordered Me refined with riding coordinates:
 C1(H1B,H1A,H1F,H1E,H1C,H1D), C2(H2E,H2F,H2B,H2A,H2C,H2D)
3.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C)
;
_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 0.72289(2) 0.31487(2) 0.69496(2) 0.01218(8) Uani 1 1 d . . . . .
Si1 Si 0.36919(15) 0.36846(13) 0.85034(8) 0.0136(3) Uani 1 1 d . . . . .
N1 N 0.5668(4) 0.2457(4) 0.7884(2) 0.0118(7) Uani 1 1 d . . . . .
N2 N 0.4658(5) 0.4949(4) 0.6994(3) 0.0136(8) Uani 1 1 d . . . . .
C1 C 0.9463(6) 0.1044(5) 0.6297(3) 0.0237(11) Uani 1 1 d . . . . .
H1B H 1.0286 0.1242 0.5842 0.028 Uiso 0.22(6) 1 calc R . P . .
H1A H 0.9911 0.0540 0.6774 0.028 Uiso 0.22(6) 1 calc R . P . .
H1F H 0.9170 0.0430 0.5990 0.028 Uiso 0.22(6) 1 calc R . P . .
H1E H 0.9292 0.0233 0.6562 0.028 Uiso 0.78(6) 1 calc R . P . .
H1C H 0.9667 0.0934 0.5630 0.028 Uiso 0.78(6) 1 calc R . P . .
H1D H 1.0408 0.1044 0.6414 0.028 Uiso 0.78(6) 1 calc R . P . .
C2 C 0.7968(7) 0.4290(6) 0.7771(3) 0.0218(11) Uani 1 1 d . . . . .
H2E H 0.8699 0.4628 0.7356 0.026 Uiso 0.41(6) 1 calc R . P . .
H2F H 0.6994 0.5126 0.8168 0.026 Uiso 0.41(6) 1 calc R . P . .
H2B H 0.8540 0.3623 0.8155 0.026 Uiso 0.41(6) 1 calc R . P . .
H2A H 0.7456 0.4290 0.8430 0.026 Uiso 0.59(6) 1 calc R . P . .
H2C H 0.9161 0.3792 0.7618 0.026 Uiso 0.59(6) 1 calc R . P . .
H2D H 0.7616 0.5295 0.7631 0.026 Uiso 0.59(6) 1 calc R . P . .
C3 C 0.6281(5) 0.0961(5) 0.8067(3) 0.0127(9) Uani 1 1 d . . . . .
C4 C 0.7076(5) 0.0477(5) 0.8733(3) 0.0158(9) Uani 1 1 d . . . . .
C5 C 0.7674(6) -0.0988(5) 0.8871(3) 0.0184(10) Uani 1 1 d . . . . .
H5 H 0.8198 -0.1318 0.9325 0.022 Uiso 1 1 calc R . . . .
C6 C 0.7519(6) -0.1971(5) 0.8358(4) 0.0218(11) Uani 1 1 d . . . . .
H6 H 0.7937 -0.2965 0.8458 0.026 Uiso 1 1 calc R . . . .
C7 C 0.6749(6) -0.1490(5) 0.7701(3) 0.0193(10) Uani 1 1 d . . . . .
H7 H 0.6652 -0.2167 0.7347 0.023 Uiso 1 1 calc R . . . .
C8 C 0.6114(5) -0.0043(5) 0.7543(3) 0.0153(9) Uani 1 1 d . . . . .
C9 C 0.7389(6) 0.1456(5) 0.9280(3) 0.0185(10) Uani 1 1 d . . . . .
H9 H 0.6783 0.2475 0.9153 0.022 Uiso 1 1 calc R . . . .
C10 C 0.9206(7) 0.1065(6) 0.8974(4) 0.0276(12) Uani 1 1 d . . . . .
H10A H 0.9845 0.0035 0.9025 0.041 Uiso 1 1 calc GR . . . .
H10B H 0.9383 0.1665 0.9370 0.041 Uiso 1 1 calc GR . . . .
H10C H 0.9555 0.1243 0.8332 0.041 Uiso 1 1 calc GR . . . .
C11 C 0.6755(7) 0.1427(6) 1.0332(3) 0.0263(11) Uani 1 1 d . . . . .
H11A H 0.5614 0.1602 1.0515 0.039 Uiso 1 1 calc GR . . . .
H11B H 0.6822 0.2186 1.0660 0.039 Uiso 1 1 calc GR . . . .
H11C H 0.7426 0.0474 1.0488 0.039 Uiso 1 1 calc GR . . . .
C12 C 0.5276(6) 0.0411(5) 0.6809(3) 0.0191(10) Uani 1 1 d . . . . .
H12 H 0.4709 0.1498 0.6872 0.023 Uiso 1 1 calc R . . . .
C13 C 0.3991(7) -0.0126(6) 0.6915(4) 0.0319(13) Uani 1 1 d . . . . .
H13A H 0.4538 -0.1189 0.6778 0.048 Uiso 1 1 calc GR . . . .
H13B H 0.3385 0.0304 0.6484 0.048 Uiso 1 1 calc GR . . . .
H13C H 0.3232 0.0164 0.7549 0.048 Uiso 1 1 calc GR . . . .
C14 C 0.6544(7) -0.0150(6) 0.5834(3) 0.0301(12) Uani 1 1 d . . . . .
H14A H 0.7364 0.0194 0.5763 0.045 Uiso 1 1 calc GR . . . .
H14B H 0.5992 0.0215 0.5372 0.045 Uiso 1 1 calc GR . . . .
H14C H 0.7083 -0.1216 0.5747 0.045 Uiso 1 1 calc GR . . . .
C15 C 0.2131(6) 0.3016(6) 0.8683(4) 0.0247(11) Uani 1 1 d . . . . .
H15A H 0.2002 0.2864 0.8089 0.037 Uiso 1 1 calc GR . . . .
H15B H 0.1082 0.3738 0.9106 0.037 Uiso 1 1 calc GR . . . .
H15C H 0.2490 0.2095 0.8946 0.037 Uiso 1 1 calc GR . . . .
C16 C 0.3400(6) 0.4508(6) 0.9655(3) 0.0248(11) Uani 1 1 d . . . . .
H16A H 0.3598 0.3760 1.0073 0.037 Uiso 1 1 calc GR . . . .
H16B H 0.2278 0.5288 0.9911 0.037 Uiso 1 1 calc GR . . . .
H16C H 0.4171 0.4909 0.9586 0.037 Uiso 1 1 calc GR . . . .
C17 C 0.3319(5) 0.5164(5) 0.7727(3) 0.0146(9) Uani 1 1 d . . . . .
C18 C 0.1824(6) 0.6360(5) 0.7837(3) 0.0228(11) Uani 1 1 d . . . . .
H18 H 0.0901 0.6516 0.8356 0.027 Uiso 1 1 calc R . . . .
C19 C 0.1680(6) 0.7330(5) 0.7186(4) 0.0251(11) Uani 1 1 d . . . . .
H19 H 0.0661 0.8157 0.7255 0.030 Uiso 1 1 calc R . . . .
C20 C 0.3044(6) 0.7075(5) 0.6431(3) 0.0216(10) Uani 1 1 d . . . . .
H20 H 0.2959 0.7717 0.5973 0.026 Uiso 1 1 calc R . . . .
C21 C 0.4525(6) 0.5887(5) 0.6349(3) 0.0164(9) Uani 1 1 d . . . . .
C22 C 0.6088(6) 0.5487(5) 0.5583(3) 0.0182(10) Uani 1 1 d . . . . .
C23 C 0.6189(7) 0.6351(6) 0.4869(3) 0.0247(11) Uani 1 1 d . . . . .
H23 H 0.5247 0.7210 0.4861 0.030 Uiso 1 1 calc R . . . .
C24 C 0.7659(7) 0.5949(6) 0.4178(4) 0.0276(12) Uani 1 1 d . . . . .
H24 H 0.7738 0.6532 0.3693 0.033 Uiso 1 1 calc R . . . .
C25 C 0.9035(7) 0.4677(7) 0.4194(4) 0.0305(13) Uani 1 1 d . . . . .
H25 H 1.0048 0.4383 0.3713 0.037 Uiso 1 1 calc R . . . .
C26 C 0.8915(6) 0.3847(6) 0.4915(3) 0.0253(11) Uani 1 1 d . . . . .
H26 H 0.9865 0.2997 0.4922 0.030 Uiso 1 1 calc R . . . .
C27 C 0.7438(6) 0.4218(5) 0.5634(3) 0.0195(10) Uani 1 1 d . . . . .


_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 2.105(4) . ?
Hf1 N2 2.328(4) . ?
Hf1 C1 2.242(5) . ?
Hf1 C2 2.204(5) . ?
Hf1 C27 2.271(5) . ?
Si1 N1 1.722(4) . ?
Si1 C15 1.868(5) . ?
Si1 C16 1.867(5) . ?
Si1 C17 1.885(5) . ?
N1 C3 1.443(6) . ?
N2 C17 1.364(6) . ?
N2 C21 1.358(6) . ?
C3 C4 1.407(6) . ?
C3 C8 1.421(6) . ?
C4 C5 1.397(7) . ?
C4 C9 1.514(7) . ?
C5 C6 1.387(7) . ?
C6 C7 1.381(7) . ?
C7 C8 1.388(7) . ?
C8 C12 1.523(6) . ?
C9 C10 1.530(7) . ?
C9 C11 1.546(6) . ?
C12 C13 1.535(7) . ?
C12 C14 1.541(7) . ?
C17 C18 1.384(7) . ?
C18 C19 1.388(7) . ?
C19 C20 1.388(7) . ?
C20 C21 1.380(7) . ?
C21 C22 1.492(7) . ?
C22 C23 1.401(7) . ?
C22 C27 1.399(7) . ?
C23 C24 1.377(8) . ?
C24 C25 1.398(8) . ?
C25 C26 1.389(7) . ?
C26 C27 1.406(7) . ?

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 78.10(13) . . ?
N1 Hf1 C1 102.55(16) . . ?
N1 Hf1 C2 107.29(16) . . ?
N1 Hf1 C27 140.72(16) . . ?
C1 Hf1 N2 150.48(17) . . ?
C1 Hf1 C27 94.23(18) . . ?
C2 Hf1 N2 101.90(17) . . ?
C2 Hf1 C1 105.9(2) . . ?
C2 Hf1 C27 101.67(17) . . ?
C27 Hf1 N2 70.31(15) . . ?
N1 Si1 C15 115.6(2) . . ?
N1 Si1 C16 115.8(2) . . ?
N1 Si1 C17 100.31(19) . . ?
C15 Si1 C17 110.2(2) . . ?
C16 Si1 C15 107.0(2) . . ?
C16 Si1 C17 107.6(2) . . ?
Si1 N1 Hf1 120.7(2) . . ?
C3 N1 Hf1 120.2(3) . . ?
C3 N1 Si1 119.0(3) . . ?
C17 N2 Hf1 119.6(3) . . ?
C21 N2 Hf1 119.7(3) . . ?
C21 N2 C17 120.2(4) . . ?
C4 C3 N1 121.2(4) . . ?
C4 C3 C8 119.7(4) . . ?
C8 C3 N1 119.0(4) . . ?
C3 C4 C9 123.0(4) . . ?
C5 C4 C3 119.0(4) . . ?
C5 C4 C9 117.9(4) . . ?
C6 C5 C4 121.4(5) . . ?
C7 C6 C5 119.3(4) . . ?
C6 C7 C8 121.7(5) . . ?
C3 C8 C12 122.3(4) . . ?
C7 C8 C3 118.9(4) . . ?
C7 C8 C12 118.8(4) . . ?
C4 C9 C10 111.3(4) . . ?
C4 C9 C11 112.4(4) . . ?
C10 C9 C11 109.9(4) . . ?
C8 C12 C13 112.7(4) . . ?
C8 C12 C14 110.7(4) . . ?
C13 C12 C14 109.2(4) . . ?
N2 C17 Si1 114.4(3) . . ?
N2 C17 C18 120.5(4) . . ?
C18 C17 Si1 125.0(4) . . ?
C17 C18 C19 119.7(5) . . ?
C20 C19 C18 119.1(5) . . ?
C21 C20 C19 119.9(5) . . ?
N2 C21 C20 120.6(4) . . ?
N2 C21 C22 113.7(4) . . ?
C20 C21 C22 125.7(4) . . ?
C23 C22 C21 121.5(5) . . ?
C27 C22 C21 115.9(4) . . ?
C27 C22 C23 122.6(5) . . ?
C24 C23 C22 119.7(5) . . ?
C23 C24 C25 119.7(5) . . ?
C26 C25 C24 119.7(5) . . ?
C25 C26 C27 122.5(5) . . ?
C22 C27 Hf1 118.9(3) . . ?
C22 C27 C26 115.9(5) . . ?
C26 C27 Hf1 124.4(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT971_1977                
;
PROBLEM: Check Calcd Resid. Dens. 0.96A   From Hf1   2.86 eA-3 
RESPONSE: 
There is a high positive residual density near the Hf1 
center due to considerable absorption effects which could 
not be completely corrected                                                                  
;
_vrf_PLAT972_1977                
;
PROBLEM: Check Calcd Resid. Dens. 0.93A From Hf1 -2.56 eA-3
RESPONSE: 
There is a high negative residual density near the Hf1 
center due to considerable absorption effects which could 
not be completely corrected                                                                  
;
####################################################################### 
# 
# 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_aa
_database_code_depnum_ccdc_archive 'CCDC 2301576'
loop_
_audit_author_name
_audit_author_address
'Pavel Kulyabin'
;M V Lomonosov Moscow State University
Russia
;
_audit_update_record             
;
2023-10-16 deposited with the CCDC.	2024-09-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H39 Hf N3 Si'
_chemical_formula_weight         636.21

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                   9.4363(4)
_cell_length_b                   9.4941(4)
_cell_length_c                   16.9652(7)
_cell_angle_alpha                83.6590(10)
_cell_angle_beta                 80.4910(10)
_cell_angle_gamma                70.2840(10)
_cell_volume                     1408.68(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    112(2)
_cell_measurement_reflns_used    9950
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      28.22

_exptl_crystal_description       block
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_F_000             640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    3.766
_shelx_estimated_absorpt_T_min   0.379
_shelx_estimated_absorpt_T_max   0.661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3518
_exptl_absorpt_correction_T_max  0.4737
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      112(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Bruker D8 Quest with Photon III detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_detector_area_resol_mean 7.31
_diffrn_reflns_number            21015
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.314
_diffrn_reflns_theta_max         28.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7091
_reflns_number_gt                6339
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0100P)²+2.8239P] 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         7091
_refine_ls_number_parameters     319
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0301
_refine_ls_wR_factor_ref         0.0572
_refine_ls_wR_factor_gt          0.0553
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.002
_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 0.73744(2) 0.68004(2) 0.81654(2) 0.01564(4) Uani 1 1 d . . . . .
Si1 Si 0.41548(10) 0.91660(10) 0.76436(5) 0.02010(19) Uani 1 1 d . . . . .
N1 N 0.6072(3) 0.8381(3) 0.73636(15) 0.0164(5) Uani 1 1 d . . . . .
C1 C 0.3735(4) 0.7483(4) 0.81931(19) 0.0191(7) Uani 1 1 d . . . . .
C1M C 0.7532(4) 0.8060(4) 0.9148(2) 0.0276(8) Uani 1 1 d . . . . .
H1MA H 0.794109 0.886354 0.892536 0.041 Uiso 1 1 calc R U . . .
H1MB H 0.820651 0.738083 0.950905 0.041 Uiso 1 1 calc R U . . .
H1MC H 0.651883 0.849493 0.944613 0.041 Uiso 1 1 calc R U . . .
N2 N 0.4985(3) 0.6429(3) 0.84396(15) 0.0173(5) Uani 1 1 d . . . . .
C2 C 0.2334(4) 0.7264(4) 0.8355(2) 0.0244(7) Uani 1 1 d . . . . .
H2A H 0.145943 0.800369 0.818236 0.029 Uiso 1 1 calc R U . . .
N3 N 0.9383(3) 0.6304(3) 0.74942(17) 0.0233(6) Uani 1 1 d . . . . .
C3 C 0.2217(4) 0.5952(4) 0.8771(2) 0.0269(8) Uani 1 1 d . . . . .
H3A H 0.126197 0.579046 0.888619 0.032 Uiso 1 1 calc R U . . .
C4 C 0.3490(4) 0.4892(4) 0.9015(2) 0.0241(7) Uani 1 1 d . . . . .
H4A H 0.342323 0.398912 0.929667 0.029 Uiso 1 1 calc R U . . .
C5 C 0.4883(4) 0.5148(4) 0.88475(18) 0.0191(7) Uani 1 1 d . . . . .
C6 C 0.6330(4) 0.4089(4) 0.90711(18) 0.0184(7) Uani 1 1 d . . . . .
C7 C 0.7638(4) 0.4503(4) 0.88128(19) 0.0193(7) Uani 1 1 d . . . . .
C8 C 0.9007(4) 0.3497(4) 0.9038(2) 0.0237(7) Uani 1 1 d . . . . .
H8A H 0.991678 0.373280 0.887394 0.028 Uiso 1 1 calc R U . . .
C9 C 0.9076(4) 0.2172(4) 0.9489(2) 0.0254(8) Uani 1 1 d . . . . .
H9A H 1.001866 0.152946 0.963965 0.031 Uiso 1 1 calc R U . . .
C10 C 0.7771(4) 0.1787(4) 0.9721(2) 0.0276(8) Uani 1 1 d . . . . .
H10A H 0.782091 0.087148 1.002375 0.033 Uiso 1 1 calc R U . . .
C11 C 0.6395(4) 0.2733(4) 0.9513(2) 0.0248(7) Uani 1 1 d . . . . .
H11A H 0.550000 0.246693 0.966774 0.030 Uiso 1 1 calc R U . . .
C12 C 0.3053(4) 0.9917(4) 0.6794(2) 0.0302(8) Uani 1 1 d . . . . .
H12A H 0.343359 1.067224 0.647422 0.045 Uiso 1 1 calc R U . . .
H12B H 0.197765 1.037643 0.699950 0.045 Uiso 1 1 calc R U . . .
H12C H 0.316659 0.909878 0.645812 0.045 Uiso 1 1 calc R U . . .
C13 C 0.3560(4) 1.0630(4) 0.8395(2) 0.0305(8) Uani 1 1 d . . . . .
H13A H 0.377622 1.153117 0.814698 0.046 Uiso 1 1 calc R U . . .
H13B H 0.412370 1.024729 0.885182 0.046 Uiso 1 1 calc R U . . .
H13C H 0.246817 1.087825 0.857843 0.046 Uiso 1 1 calc R U . . .
C14 C 0.6780(3) 0.8860(3) 0.66164(18) 0.0158(6) Uani 1 1 d . . . . .
C15 C 0.7010(4) 0.8069(4) 0.59317(19) 0.0189(7) Uani 1 1 d . . . . .
C16 C 0.7722(4) 0.8532(4) 0.5219(2) 0.0222(7) Uani 1 1 d . . . . .
H16A H 0.788646 0.797963 0.475902 0.027 Uiso 1 1 calc R U . . .
C17 C 0.8201(4) 0.9770(4) 0.5154(2) 0.0240(8) Uani 1 1 d . . . . .
H17A H 0.868347 1.007227 0.465950 0.029 Uiso 1 1 calc R U . . .
C18 C 0.7959(4) 1.0549(4) 0.5827(2) 0.0211(7) Uani 1 1 d . . . . .
H18A H 0.828017 1.140371 0.578829 0.025 Uiso 1 1 calc R U . . .
C19 C 0.7261(4) 1.0136(3) 0.65627(19) 0.0177(6) Uani 1 1 d . . . . .
C20 C 0.6518(4) 0.6699(4) 0.5932(2) 0.0282(8) Uani 1 1 d . . . . .
H20A H 0.593739 0.656934 0.646857 0.034 Uiso 1 1 calc R U . . .
C21 C 0.5479(5) 0.6880(5) 0.5296(3) 0.0431(11) Uani 1 1 d . . . . .
H21A H 0.465652 0.784134 0.534451 0.065 Uiso 1 1 calc R U . . .
H21B H 0.504754 0.606132 0.537506 0.065 Uiso 1 1 calc R U . . .
H21C H 0.607008 0.685241 0.476225 0.065 Uiso 1 1 calc R U . . .
C22 C 0.7894(5) 0.5280(4) 0.5797(3) 0.0403(10) Uani 1 1 d . . . . .
H22A H 0.846382 0.506356 0.625421 0.061 Uiso 1 1 calc R U . . .
H22B H 0.855197 0.543401 0.530749 0.061 Uiso 1 1 calc R U . . .
H22C H 0.754845 0.443580 0.574340 0.061 Uiso 1 1 calc R U . . .
C23 C 0.7047(4) 1.1057(4) 0.7272(2) 0.0219(7) Uani 1 1 d . . . . .
H23A H 0.658738 1.056639 0.775086 0.026 Uiso 1 1 calc R U . . .
C24 C 0.5944(4) 1.2636(4) 0.7134(2) 0.0320(9) Uani 1 1 d . . . . .
H24A H 0.499873 1.257298 0.699811 0.048 Uiso 1 1 calc R U . . .
H24B H 0.640398 1.316898 0.669327 0.048 Uiso 1 1 calc R U . . .
H24C H 0.572358 1.317989 0.762226 0.048 Uiso 1 1 calc R U . . .
C25 C 0.8563(4) 1.1118(5) 0.7454(2) 0.0352(9) Uani 1 1 d . . . . .
H25A H 0.923327 1.009843 0.756873 0.053 Uiso 1 1 calc R U . . .
H25B H 0.838068 1.171272 0.791923 0.053 Uiso 1 1 calc R U . . .
H25C H 0.904464 1.158051 0.698936 0.053 Uiso 1 1 calc R U . . .
C26 C 1.0571(4) 0.5853(4) 0.7001(2) 0.0246(7) Uani 1 1 d . . . . .
C27 C 1.1136(5) 0.6896(5) 0.6404(2) 0.0409(10) Uani 1 1 d . . . . .
H27A H 1.045663 0.792676 0.647402 0.061 Uiso 1 1 calc R U . . .
H27B H 1.115864 0.662093 0.586084 0.061 Uiso 1 1 calc R U . . .
H27C H 1.216332 0.682181 0.648651 0.061 Uiso 1 1 calc R U . . .
C28 C 1.1499(6) 0.4232(5) 0.6969(3) 0.0557(14) Uani 1 1 d . . . . .
H28A H 1.098079 0.363529 0.733870 0.084 Uiso 1 1 calc R U . . .
H28B H 1.249843 0.407860 0.712442 0.084 Uiso 1 1 calc R U . . .
H28C H 1.162776 0.391726 0.642336 0.084 Uiso 1 1 calc R U . . .


_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 N3 1.979(3) . ?
Hf1 N1 2.114(2) . ?
Hf1 C1M 2.208(4) . ?
Hf1 C7 2.285(3) . ?
Hf1 N2 2.362(3) . ?
Si1 N1 1.714(3) . ?
Si1 C12 1.854(4) . ?
Si1 C13 1.870(4) . ?
Si1 C1 1.885(3) . ?
N1 C14 1.434(4) . ?
C1 N2 1.357(4) . ?
C1 C2 1.386(4) . ?
C1M H1MA 0.9800 . ?
C1M H1MB 0.9800 . ?
C1M H1MC 0.9800 . ?
N2 C5 1.355(4) . ?
C2 C3 1.391(5) . ?
C2 H2A 0.9500 . ?
N3 C26 1.259(4) . ?
C3 C4 1.373(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.394(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.477(5) . ?
C6 C11 1.404(4) . ?
C6 C7 1.408(4) . ?
C7 C8 1.405(5) . ?
C8 C9 1.386(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.385(5) . ?
C9 H9A 0.9500 . ?
C10 C11 1.383(5) . ?
C10 H10A 0.9500 . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.400(5) . ?
C14 C19 1.419(4) . ?
C15 C16 1.386(4) . ?
C15 C20 1.522(4) . ?
C16 C17 1.383(5) . ?
C16 H16A 0.9500 . ?
C17 C18 1.374(5) . ?
C17 H17A 0.9500 . ?
C18 C19 1.393(4) . ?
C18 H18A 0.9500 . ?
C19 C23 1.513(5) . ?
C20 C21 1.532(6) . ?
C20 C22 1.530(5) . ?
C20 H20A 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.529(5) . ?
C23 C25 1.533(5) . ?
C23 H23A 1.0000 . ?
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 C28 1.495(5) . ?
C26 C27 1.498(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 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
N3 Hf1 N1 98.89(10) . . ?
N3 Hf1 C1M 105.70(13) . . ?
N1 Hf1 C1M 106.83(12) . . ?
N3 Hf1 C7 98.54(11) . . ?
N1 Hf1 C7 142.10(11) . . ?
C1M Hf1 C7 100.40(12) . . ?
N3 Hf1 N2 146.89(11) . . ?
N1 Hf1 N2 76.61(9) . . ?
C1M Hf1 N2 106.98(12) . . ?
C7 Hf1 N2 70.47(10) . . ?
N1 Si1 C12 114.11(15) . . ?
N1 Si1 C13 116.29(16) . . ?
C12 Si1 C13 108.35(18) . . ?
N1 Si1 C1 99.38(13) . . ?
C12 Si1 C1 112.63(16) . . ?
C13 Si1 C1 105.55(16) . . ?
C14 N1 Si1 120.0(2) . . ?
C14 N1 Hf1 121.04(19) . . ?
Si1 N1 Hf1 118.83(13) . . ?
N2 C1 C2 120.4(3) . . ?
N2 C1 Si1 113.0(2) . . ?
C2 C1 Si1 126.7(3) . . ?
Hf1 C1M H1MA 109.5 . . ?
Hf1 C1M H1MB 109.5 . . ?
H1MA C1M H1MB 109.5 . . ?
Hf1 C1M H1MC 109.5 . . ?
H1MA C1M H1MC 109.5 . . ?
H1MB C1M H1MC 109.5 . . ?
C1 N2 C5 120.6(3) . . ?
C1 N2 Hf1 120.4(2) . . ?
C5 N2 Hf1 119.0(2) . . ?
C1 C2 C3 119.4(3) . . ?
C1 C2 H2A 120.3 . . ?
C3 C2 H2A 120.3 . . ?
C26 N3 Hf1 169.8(3) . . ?
C4 C3 C2 119.6(3) . . ?
C4 C3 H3A 120.2 . . ?
C2 C3 H3A 120.2 . . ?
C3 C4 C5 119.6(3) . . ?
C3 C4 H4A 120.2 . . ?
C5 C4 H4A 120.2 . . ?
N2 C5 C4 120.4(3) . . ?
N2 C5 C6 115.1(3) . . ?
C4 C5 C6 124.5(3) . . ?
C11 C6 C7 121.8(3) . . ?
C11 C6 C5 121.6(3) . . ?
C7 C6 C5 116.6(3) . . ?
C6 C7 C8 116.2(3) . . ?
C6 C7 Hf1 118.8(2) . . ?
C8 C7 Hf1 124.9(2) . . ?
C9 C8 C7 122.4(3) . . ?
C9 C8 H8A 118.8 . . ?
C7 C8 H8A 118.8 . . ?
C8 C9 C10 119.9(3) . . ?
C8 C9 H9A 120.0 . . ?
C10 C9 H9A 120.0 . . ?
C11 C10 C9 120.1(3) . . ?
C11 C10 H10A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C10 C11 C6 119.6(3) . . ?
C10 C11 H11A 120.2 . . ?
C6 C11 H11A 120.2 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 119.2(3) . . ?
C15 C14 N1 120.3(3) . . ?
C19 C14 N1 120.5(3) . . ?
C16 C15 C14 119.4(3) . . ?
C16 C15 C20 117.7(3) . . ?
C14 C15 C20 122.8(3) . . ?
C17 C16 C15 122.2(3) . . ?
C17 C16 H16A 118.9 . . ?
C15 C16 H16A 118.9 . . ?
C16 C17 C18 118.0(3) . . ?
C16 C17 H17A 121.0 . . ?
C18 C17 H17A 121.0 . . ?
C17 C18 C19 122.6(3) . . ?
C17 C18 H18A 118.7 . . ?
C19 C18 H18A 118.7 . . ?
C18 C19 C14 118.5(3) . . ?
C18 C19 C23 119.0(3) . . ?
C14 C19 C23 122.5(3) . . ?
C15 C20 C21 112.0(3) . . ?
C15 C20 C22 111.1(3) . . ?
C21 C20 C22 109.3(3) . . ?
C15 C20 H20A 108.1 . . ?
C21 C20 H20A 108.1 . . ?
C22 C20 H20A 108.1 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 C24 110.5(3) . . ?
C19 C23 C25 111.8(3) . . ?
C24 C23 C25 110.7(3) . . ?
C19 C23 H23A 107.9 . . ?
C24 C23 H23A 107.9 . . ?
C25 C23 H23A 107.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N3 C26 C28 121.7(3) . . ?
N3 C26 C27 122.5(3) . . ?
C28 C26 C27 115.7(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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
C12 Si1 N1 C14 26.0(3) . . . . ?
C13 Si1 N1 C14 -101.3(3) . . . . ?
C1 Si1 N1 C14 146.1(2) . . . . ?
C12 Si1 N1 Hf1 -157.50(17) . . . . ?
C13 Si1 N1 Hf1 75.2(2) . . . . ?
C1 Si1 N1 Hf1 -37.42(19) . . . . ?
N1 Si1 C1 N2 21.1(3) . . . . ?
C12 Si1 C1 N2 142.3(2) . . . . ?
C13 Si1 C1 N2 -99.7(3) . . . . ?
N1 Si1 C1 C2 -159.1(3) . . . . ?
C12 Si1 C1 C2 -38.0(4) . . . . ?
C13 Si1 C1 C2 80.1(3) . . . . ?
C2 C1 N2 C5 -0.1(5) . . . . ?
Si1 C1 N2 C5 179.7(2) . . . . ?
C2 C1 N2 Hf1 -180.0(2) . . . . ?
Si1 C1 N2 Hf1 -0.2(3) . . . . ?
N2 C1 C2 C3 -0.1(5) . . . . ?
Si1 C1 C2 C3 -179.8(3) . . . . ?
C1 C2 C3 C4 -0.1(5) . . . . ?
C2 C3 C4 C5 0.5(5) . . . . ?
C1 N2 C5 C4 0.4(5) . . . . ?
Hf1 N2 C5 C4 -179.7(2) . . . . ?
C1 N2 C5 C6 179.3(3) . . . . ?
Hf1 N2 C5 C6 -0.9(4) . . . . ?
C3 C4 C5 N2 -0.6(5) . . . . ?
C3 C4 C5 C6 -179.3(3) . . . . ?
N2 C5 C6 C11 178.3(3) . . . . ?
C4 C5 C6 C11 -2.9(5) . . . . ?
N2 C5 C6 C7 -2.2(4) . . . . ?
C4 C5 C6 C7 176.6(3) . . . . ?
C11 C6 C7 C8 -1.3(5) . . . . ?
C5 C6 C7 C8 179.2(3) . . . . ?
C11 C6 C7 Hf1 -176.2(3) . . . . ?
C5 C6 C7 Hf1 4.3(4) . . . . ?
C6 C7 C8 C9 -0.2(5) . . . . ?
Hf1 C7 C8 C9 174.4(3) . . . . ?
C7 C8 C9 C10 1.3(6) . . . . ?
C8 C9 C10 C11 -1.0(6) . . . . ?
C9 C10 C11 C6 -0.5(5) . . . . ?
C7 C6 C11 C10 1.7(5) . . . . ?
C5 C6 C11 C10 -178.8(3) . . . . ?
Si1 N1 C14 C15 -95.0(3) . . . . ?
Hf1 N1 C14 C15 88.6(3) . . . . ?
Si1 N1 C14 C19 85.3(3) . . . . ?
Hf1 N1 C14 C19 -91.2(3) . . . . ?
C19 C14 C15 C16 0.9(5) . . . . ?
N1 C14 C15 C16 -178.8(3) . . . . ?
C19 C14 C15 C20 -179.4(3) . . . . ?
N1 C14 C15 C20 0.9(5) . . . . ?
C14 C15 C16 C17 -0.9(5) . . . . ?
C20 C15 C16 C17 179.5(3) . . . . ?
C15 C16 C17 C18 0.3(5) . . . . ?
C16 C17 C18 C19 0.3(5) . . . . ?
C17 C18 C19 C14 -0.2(5) . . . . ?
C17 C18 C19 C23 179.8(3) . . . . ?
C15 C14 C19 C18 -0.4(4) . . . . ?
N1 C14 C19 C18 179.3(3) . . . . ?
C15 C14 C19 C23 179.6(3) . . . . ?
N1 C14 C19 C23 -0.7(5) . . . . ?
C16 C15 C20 C21 -55.6(4) . . . . ?
C14 C15 C20 C21 124.8(4) . . . . ?
C16 C15 C20 C22 67.0(4) . . . . ?
C14 C15 C20 C22 -112.6(4) . . . . ?
C18 C19 C23 C24 65.5(4) . . . . ?
C14 C19 C23 C24 -114.6(3) . . . . ?
C18 C19 C23 C25 -58.3(4) . . . . ?
C14 C19 C23 C25 121.6(3) . . . . ?
Hf1 N3 C26 C28 -64.2(16) . . . . ?
Hf1 N3 C26 C27 115.1(14) . . . . ?

_refine_diff_density_max         2.627
_refine_diff_density_min         -1.192
_refine_diff_density_rms         0.129

####################################################################### 
# 
# 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_a_a
_database_code_depnum_ccdc_archive 'CCDC 2301577'
loop_
_audit_author_name
_audit_author_address
'Pavel Kulyabin'
;M V Lomonosov Moscow State University
Russia
;
_audit_update_record             
;
2023-10-16 deposited with the CCDC.	2024-09-10 downloaded from the CCDC.
;
_audit_creation_date             2021-12-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H45 Hf N3 Si'
_chemical_formula_sum            'C32 H45 Hf N3 Si'
_chemical_formula_weight         678.29
_chemical_absolute_configuration ?
_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.4880(3)
_cell_length_b                   38.1993(14)
_cell_length_c                   9.6016(3)
_cell_angle_alpha                90
_cell_angle_beta                 114.0880(10)
_cell_angle_gamma                90
_cell_volume                     3176.92(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7777
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.56
_shelx_estimated_absorpt_T_max   0.753
_shelx_estimated_absorpt_T_min   0.600
_exptl_absorpt_coefficient_mu    3.345
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0924 before and 0.0637 after correction.
The Ratio of minimum to maximum transmission is 0.8564.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   0.753
_exptl_transmission_factor_min   0.600
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0850
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            31489
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_min         2.557
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Quest with Photon III detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.972
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                15277
_reflns_number_total             16654
_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 V8.40B (?, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.614
_refine_diff_density_min         -1.244
_refine_diff_density_rms         0.144
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.239(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     678
_refine_ls_number_reflns         16654
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0469
_refine_ls_restrained_S_all      1.032
_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)+(0.0219P)²+2.2439P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0932
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.761(12)
 0.239(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C33A) = Uanis(C32A)
Uanis(C33) = Uanis(C32)
4.a Ternary CH refined with riding coordinates:
 C24(H24), C27(H27), C24A(H24A), C27A(H27A)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C20(H20),
 C21(H21), C22(H22), C3A(H3A), C4A(H4A), C5A(H5A), C8A(H8A), C9A(H9A),
 C10A(H10A), C11A(H11A), C20A(H20A), C21A(H21A), C22A(H22A)
4.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C),
 C15A(H15D,H15E,H15F), C16A(H16D,H16E,H16F), C17A(H17D,H17E,H17F), C25A(H25D,
 H25E,H25F), C26A(H26D,H26E,H26F), C28A(H28D,H28E,H28F), C29A(H29D,H29E,H29F),
 C30A(H30D,H30E,H30F), C31A(H31D,H31E,H31F), C32A(H32D,H32E,H32F), C33A(H33D,
 H33E,H33F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.51236(4) 0.39544(2) 0.70052(4) 0.01632(8) Uani 1 1 d . . . . .
Si1 Si 0.3804(3) 0.31945(7) 0.5271(3) 0.0196(6) Uani 1 1 d . . . . .
N1 N 0.3100(9) 0.3895(2) 0.4446(8) 0.0204(18) Uani 1 1 d . . . . .
N2 N 0.5935(10) 0.4233(2) 0.5683(10) 0.0241(19) Uani 1 1 d . . . . .
N3 N 0.5116(9) 0.3409(2) 0.6817(8) 0.0171(17) Uani 1 1 d . . . . .
C2 C 0.2736(10) 0.3561(3) 0.3950(11) 0.020(2) Uani 1 1 d . . . . .
C3 C 0.1580(13) 0.3483(3) 0.2525(13) 0.034(3) Uani 1 1 d . . . . .
H3 H 0.131092 0.324702 0.222049 0.041 Uiso 1 1 calc R U . . .
C4 C 0.0832(15) 0.3756(3) 0.1563(14) 0.044(3) Uani 1 1 d . . . . .
H4 H 0.006172 0.371102 0.057111 0.052 Uiso 1 1 calc R U . . .
C5 C 0.1223(13) 0.4097(3) 0.2071(13) 0.035(3) Uani 1 1 d . . . . .
H5 H 0.072464 0.428640 0.141418 0.042 Uiso 1 1 calc R U . . .
C6 C 0.2330(12) 0.4164(3) 0.3518(12) 0.026(2) Uani 1 1 d . . . . .
C7 C 0.2691(12) 0.4530(3) 0.3994(11) 0.023(2) Uani 1 1 d . . . . .
C8 C 0.1458(14) 0.4739(3) 0.3909(13) 0.034(3) Uani 1 1 d . . . . .
H8 H 0.045538 0.463981 0.357821 0.041 Uiso 1 1 calc R U . . .
C9 C 0.1675(16) 0.5095(3) 0.4307(13) 0.041(3) Uani 1 1 d . . . . .
H9 H 0.082023 0.523511 0.423577 0.049 Uiso 1 1 calc R U . . .
C10 C 0.3084(15) 0.5238(3) 0.4786(13) 0.034(3) Uani 1 1 d . . . . .
H10 H 0.322928 0.547662 0.509800 0.041 Uiso 1 1 calc R U . . .
C11 C 0.4324(14) 0.5043(3) 0.4832(12) 0.028(2) Uani 1 1 d . . . . .
H11 H 0.530257 0.515204 0.511788 0.033 Uiso 1 1 calc R U . . .
C12 C 0.4162(11) 0.4687(3) 0.4462(10) 0.021(2) Uani 1 1 d . . . . .
C13 C 0.5531(11) 0.4455(3) 0.4633(10) 0.020(2) Uani 1 1 d . . . . .
C14 C 0.6281(13) 0.4493(3) 0.3502(11) 0.026(2) Uani 1 1 d . . . . .
C15 C 0.4987(15) 0.4451(4) 0.1917(12) 0.039(3) Uani 1 1 d . . . . .
H15A H 0.438464 0.424123 0.189439 0.059 Uiso 1 1 calc R U . . .
H15B H 0.543072 0.442851 0.116201 0.059 Uiso 1 1 calc R U . . .
H15C H 0.431271 0.465718 0.167710 0.059 Uiso 1 1 calc R U . . .
C16 C 0.7476(14) 0.4209(3) 0.3790(13) 0.036(3) Uani 1 1 d . . . . .
H16A H 0.828595 0.423509 0.482163 0.054 Uiso 1 1 calc R U . . .
H16B H 0.793304 0.422937 0.304341 0.054 Uiso 1 1 calc R U . . .
H16C H 0.698510 0.397963 0.369042 0.054 Uiso 1 1 calc R U . . .
C17 C 0.7061(14) 0.4849(3) 0.3629(13) 0.034(3) Uani 1 1 d . . . . .
H17A H 0.630055 0.503576 0.346366 0.050 Uiso 1 1 calc R U . . .
H17B H 0.748718 0.486606 0.285769 0.050 Uiso 1 1 calc R U . . .
H17C H 0.789601 0.487398 0.464769 0.050 Uiso 1 1 calc R U . . .
C18 C 0.6271(11) 0.3214(2) 0.8055(11) 0.020(2) Uani 1 1 d . . . . .
C19 C 0.5985(13) 0.3113(3) 0.9330(12) 0.027(2) Uani 1 1 d . . . . .
C20 C 0.7134(17) 0.2932(3) 1.0499(14) 0.040(3) Uani 1 1 d . . . . .
H20 H 0.695179 0.286364 1.136328 0.048 Uiso 1 1 calc R U . . .
C21 C 0.8509(15) 0.2849(3) 1.0457(14) 0.042(3) Uani 1 1 d . . . . .
H21 H 0.926536 0.272439 1.127988 0.051 Uiso 1 1 calc R U . . .
C22 C 0.8799(14) 0.2945(3) 0.9230(15) 0.039(3) Uani 1 1 d . . . . .
H22 H 0.976421 0.288652 0.920942 0.047 Uiso 1 1 calc R U . . .
C23 C 0.7676(12) 0.3131(3) 0.7974(11) 0.023(2) Uani 1 1 d . . . . .
C24 C 0.4487(14) 0.3213(3) 0.9498(13) 0.030(2) Uani 1 1 d . . . . .
H24 H 0.377006 0.332724 0.852958 0.036 Uiso 1 1 calc R U . . .
C25 C 0.485(2) 0.3474(4) 1.0790(16) 0.059(4) Uani 1 1 d . . . . .
H25A H 0.567288 0.337922 1.171613 0.088 Uiso 1 1 calc R U . . .
H25B H 0.392649 0.351567 1.097637 0.088 Uiso 1 1 calc R U . . .
H25C H 0.519979 0.369443 1.051381 0.088 Uiso 1 1 calc R U . . .
C26 C 0.3686(16) 0.2891(3) 0.9781(13) 0.038(3) Uani 1 1 d . . . . .
H26A H 0.345656 0.272479 0.893836 0.057 Uiso 1 1 calc R U . . .
H26B H 0.272296 0.296153 0.984787 0.057 Uiso 1 1 calc R U . . .
H26C H 0.436658 0.277905 1.073977 0.057 Uiso 1 1 calc R U . . .
C27 C 0.8111(12) 0.3246(3) 0.6679(13) 0.027(2) Uani 1 1 d . . . . .
H27 H 0.717110 0.335175 0.586501 0.032 Uiso 1 1 calc R U . . .
C28 C 0.8611(14) 0.2932(4) 0.5962(16) 0.049(4) Uani 1 1 d . . . . .
H28A H 0.968389 0.286978 0.660615 0.074 Uiso 1 1 calc R U . . .
H28B H 0.852401 0.299581 0.494181 0.074 Uiso 1 1 calc R U . . .
H28C H 0.794129 0.273065 0.588524 0.074 Uiso 1 1 calc R U . . .
C29 C 0.9367(13) 0.3527(3) 0.7205(14) 0.032(3) Uani 1 1 d . . . . .
H29A H 0.898052 0.373557 0.752944 0.049 Uiso 1 1 calc R U . . .
H29B H 0.964917 0.358790 0.636071 0.049 Uiso 1 1 calc R U . . .
H29C H 1.027722 0.343715 0.806223 0.049 Uiso 1 1 calc R U . . .
C30 C 0.2371(14) 0.2924(4) 0.5665(14) 0.038(3) Uani 1 1 d . . . . .
H30A H 0.291345 0.274405 0.642195 0.057 Uiso 1 1 calc R U . . .
H30B H 0.166477 0.281189 0.471990 0.057 Uiso 1 1 calc R U . . .
H30C H 0.178182 0.307432 0.606199 0.057 Uiso 1 1 calc R U . . .
C31 C 0.4580(14) 0.2903(3) 0.4207(13) 0.030(3) Uani 1 1 d . . . . .
H31A H 0.523463 0.303930 0.383846 0.045 Uiso 1 1 calc R U . . .
H31B H 0.372262 0.280006 0.333624 0.045 Uiso 1 1 calc R U . . .
H31C H 0.519216 0.271644 0.488278 0.045 Uiso 1 1 calc R U . . .
C32 C 0.3196(12) 0.4155(3) 0.7528(11) 0.0234(15) Uani 1 1 d . . . . .
H32A H 0.353138 0.417004 0.863589 0.035 Uiso 1 1 calc R U . . .
H32B H 0.231415 0.399458 0.710337 0.035 Uiso 1 1 calc R U . . .
H32C H 0.289019 0.438719 0.707456 0.035 Uiso 1 1 calc R U . . .
C33 C 0.7117(11) 0.4097(3) 0.9263(10) 0.0234(15) Uani 1 1 d . . . . .
H33A H 0.802372 0.416114 0.907439 0.035 Uiso 1 1 calc R U . . .
H33B H 0.736747 0.389537 0.995409 0.035 Uiso 1 1 calc R U . . .
H33C H 0.681432 0.429510 0.972840 0.035 Uiso 1 1 calc R U . . .
Hf1A Hf 0.76050(4) 0.60294(2) 0.58754(4) 0.01577(8) Uani 1 1 d . . . . .
Si1A Si 0.8975(3) 0.67910(7) 0.7540(3) 0.0182(6) Uani 1 1 d . . . . .
N1A N 0.9633(8) 0.6092(2) 0.8449(9) 0.0206(18) Uani 1 1 d . . . . .
N2A N 0.6805(9) 0.5751(2) 0.7221(8) 0.0201(17) Uani 1 1 d . . . . .
N3A N 0.7614(8) 0.6569(2) 0.6053(8) 0.0161(17) Uani 1 1 d . . . . .
C2A C 1.0012(12) 0.6433(3) 0.8906(11) 0.023(2) Uani 1 1 d . . . . .
C3A C 1.1131(13) 0.6505(3) 1.0357(13) 0.035(3) Uani 1 1 d . . . . .
H3A H 1.137435 0.674066 1.067621 0.042 Uiso 1 1 calc R U . . .
C4A C 1.1882(15) 0.6240(4) 1.1324(15) 0.048(4) Uani 1 1 d . . . . .
H4A H 1.264685 0.629070 1.231148 0.058 Uiso 1 1 calc R U . . .
C5A C 1.1521(14) 0.5890(3) 1.0854(14) 0.043(4) Uani 1 1 d . . . . .
H5A H 1.203805 0.570238 1.151245 0.052 Uiso 1 1 calc R U . . .
C6A C 1.0385(11) 0.5826(3) 0.9399(11) 0.023(2) Uani 1 1 d . . . . .
C7A C 1.0042(13) 0.5456(3) 0.8905(11) 0.027(2) Uani 1 1 d . . . . .
C8A C 1.1303(13) 0.5252(3) 0.8988(13) 0.034(3) Uani 1 1 d . . . . .
H8A H 1.229259 0.535824 0.931566 0.041 Uiso 1 1 calc R U . . .
C9A C 1.1141(15) 0.4900(3) 0.8603(15) 0.040(3) Uani 1 1 d . . . . .
H9A H 1.200563 0.476501 0.866783 0.048 Uiso 1 1 calc R U . . .
C10A C 0.9690(15) 0.4750(3) 0.8120(13) 0.037(3) Uani 1 1 d . . . . .
H10A H 0.955006 0.451099 0.782147 0.045 Uiso 1 1 calc R U . . .
C11A C 0.8427(15) 0.4948(3) 0.8070(12) 0.029(3) Uani 1 1 d . . . . .
H11A H 0.744858 0.483822 0.777538 0.035 Uiso 1 1 calc R U . . .
C12A C 0.8580(13) 0.5297(3) 0.8441(10) 0.024(2) Uani 1 1 d . . . . .
C13A C 0.7212(12) 0.5522(3) 0.8234(11) 0.021(2) Uani 1 1 d . . . . .
C14A C 0.6474(13) 0.5485(3) 0.9385(11) 0.027(2) Uani 1 1 d . . . . .
C15A C 0.7762(14) 0.5524(3) 1.1004(11) 0.033(3) Uani 1 1 d . . . . .
H15D H 0.852368 0.533678 1.118594 0.049 Uiso 1 1 calc R U . . .
H15E H 0.731307 0.550775 1.175724 0.049 Uiso 1 1 calc R U . . .
H15F H 0.826774 0.575167 1.109605 0.049 Uiso 1 1 calc R U . . .
C16A C 0.5265(14) 0.5768(3) 0.9114(12) 0.031(3) Uani 1 1 d . . . . .
H16D H 0.573315 0.599860 0.914773 0.047 Uiso 1 1 calc R U . . .
H16E H 0.486719 0.575501 0.990689 0.047 Uiso 1 1 calc R U . . .
H16F H 0.441601 0.573372 0.811087 0.047 Uiso 1 1 calc R U . . .
C17A C 0.5698(16) 0.5121(3) 0.9240(14) 0.036(3) Uani 1 1 d . . . . .
H17D H 0.477594 0.510947 0.827917 0.054 Uiso 1 1 calc R U . . .
H17E H 0.540383 0.508632 1.009723 0.054 Uiso 1 1 calc R U . . .
H17F H 0.642612 0.493775 0.925329 0.054 Uiso 1 1 calc R U . . .
C18A C 0.6448(11) 0.6765(2) 0.4832(10) 0.0177(19) Uani 1 1 d . . . . .
C19A C 0.6695(12) 0.6859(3) 0.3506(10) 0.022(2) Uani 1 1 d . . . . .
C20A C 0.5554(13) 0.7048(3) 0.2371(11) 0.025(2) Uani 1 1 d . . . . .
H20A H 0.571359 0.711677 0.149514 0.030 Uiso 1 1 calc R U . . .
C21A C 0.4181(12) 0.7142(3) 0.2473(11) 0.027(2) Uani 1 1 d . . . . .
H21A H 0.342308 0.727500 0.168539 0.032 Uiso 1 1 calc R U . . .
C22A C 0.3939(11) 0.7040(2) 0.3719(12) 0.023(2) Uani 1 1 d . . . . .
H22A H 0.299183 0.710005 0.377601 0.027 Uiso 1 1 calc R U . . .
C23A C 0.5038(11) 0.6850(3) 0.4918(11) 0.021(2) Uani 1 1 d . . . . .
C24A C 0.8125(14) 0.6765(3) 0.3288(12) 0.030(2) Uani 1 1 d . . . . .
H24A H 0.885202 0.664901 0.424714 0.036 Uiso 1 1 calc R U . . .
C25A C 0.7743(16) 0.6493(3) 0.1958(14) 0.041(3) Uani 1 1 d . . . . .
H25D H 0.715033 0.629810 0.211546 0.062 Uiso 1 1 calc R U . . .
H25E H 0.870607 0.640308 0.194676 0.062 Uiso 1 1 calc R U . . .
H25F H 0.713391 0.660689 0.098255 0.062 Uiso 1 1 calc R U . . .
C26A C 0.8963(14) 0.7073(3) 0.2988(13) 0.033(3) Uani 1 1 d . . . . .
H26D H 0.831701 0.717842 0.200158 0.049 Uiso 1 1 calc R U . . .
H26E H 0.993782 0.699378 0.297230 0.049 Uiso 1 1 calc R U . . .
H26F H 0.917523 0.724778 0.379769 0.049 Uiso 1 1 calc R U . . .
C27A C 0.4677(12) 0.6732(3) 0.6243(12) 0.025(2) Uani 1 1 d . . . . .
H27A H 0.564115 0.663061 0.703860 0.030 Uiso 1 1 calc R U . . .
C28A C 0.4196(12) 0.7040(3) 0.6952(12) 0.025(2) Uani 1 1 d . . . . .
H28D H 0.319151 0.712827 0.623343 0.037 Uiso 1 1 calc R U . . .
H28E H 0.496763 0.722693 0.718777 0.037 Uiso 1 1 calc R U . . .
H28F H 0.411769 0.696439 0.789337 0.037 Uiso 1 1 calc R U . . .
C29A C 0.3433(13) 0.6450(3) 0.5775(14) 0.033(3) Uani 1 1 d . . . . .
H29D H 0.317838 0.639396 0.664167 0.049 Uiso 1 1 calc R U . . .
H29E H 0.381503 0.623896 0.546043 0.049 Uiso 1 1 calc R U . . .
H29F H 0.250756 0.653495 0.492297 0.049 Uiso 1 1 calc R U . . .
C30A C 1.0441(13) 0.7029(3) 0.7053(14) 0.032(3) Uani 1 1 d . . . . .
H30D H 1.073726 0.688366 0.637531 0.048 Uiso 1 1 calc R U . . .
H30E H 1.135464 0.707889 0.798979 0.048 Uiso 1 1 calc R U . . .
H30F H 0.999764 0.724966 0.653814 0.048 Uiso 1 1 calc R U . . .
C31A C 0.8250(13) 0.7109(3) 0.8560(12) 0.025(2) Uani 1 1 d . . . . .
H31D H 0.760098 0.728443 0.783665 0.038 Uiso 1 1 calc R U . . .
H31E H 0.912629 0.722567 0.936285 0.038 Uiso 1 1 calc R U . . .
H31F H 0.764007 0.698518 0.901831 0.038 Uiso 1 1 calc R U . . .
C32A C 0.9509(11) 0.5830(2) 0.5339(10) 0.0155(13) Uani 1 1 d . . . . .
H32D H 1.049783 0.587810 0.619559 0.023 Uiso 1 1 calc R U . . .
H32E H 0.948538 0.594626 0.441967 0.023 Uiso 1 1 calc R U . . .
H32F H 0.939061 0.557683 0.516280 0.023 Uiso 1 1 calc R U . . .
C33A C 0.5606(11) 0.5881(2) 0.3627(10) 0.0155(13) Uani 1 1 d . . . . .
H33D H 0.572803 0.563725 0.337393 0.023 Uiso 1 1 calc R U . . .
H33E H 0.560742 0.603491 0.281229 0.023 Uiso 1 1 calc R U . . .
H33F H 0.462670 0.590624 0.373327 0.023 Uiso 1 1 calc R U . . .


_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 2.434(7) . ?
Hf1 N2 2.034(9) . ?
Hf1 N3 2.090(9) . ?
Hf1 C32 2.221(10) . ?
Hf1 C33 2.286(9) . ?
Si1 N3 1.708(8) . ?
Si1 C2 1.883(10) . ?
Si1 C30 1.865(11) . ?
Si1 C31 1.854(11) . ?
N1 C2 1.355(12) . ?
N1 C6 1.363(13) . ?
N2 C13 1.250(12) . ?
N3 C18 1.451(12) . ?
C2 C3 1.392(13) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(16) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(16) . ?
C5 H5 0.9500 . ?
C5 C6 1.382(14) . ?
C6 C7 1.467(14) . ?
C7 C8 1.391(15) . ?
C7 C12 1.413(14) . ?
C8 H8 0.9500 . ?
C8 C9 1.405(16) . ?
C9 H9 0.9500 . ?
C9 C10 1.340(18) . ?
C10 H10 0.9500 . ?
C10 C11 1.379(16) . ?
C11 H11 0.9500 . ?
C11 C12 1.397(14) . ?
C12 C13 1.526(14) . ?
C13 C14 1.529(14) . ?
C14 C15 1.524(14) . ?
C14 C16 1.510(16) . ?
C14 C17 1.529(15) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.412(14) . ?
C18 C23 1.403(14) . ?
C19 C20 1.388(16) . ?
C19 C24 1.543(15) . ?
C20 H20 0.9500 . ?
C20 C21 1.36(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.365(18) . ?
C22 H22 0.9500 . ?
C22 C23 1.431(14) . ?
C23 C27 1.526(14) . ?
C24 H24 1.0000 . ?
C24 C25 1.516(15) . ?
C24 C26 1.529(15) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.553(16) . ?
C27 C29 1.528(14) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
Hf1A N1A 2.446(7) . ?
Hf1A N2A 2.043(8) . ?
Hf1A N3A 2.066(9) . ?
Hf1A C32A 2.207(9) . ?
Hf1A C33A 2.288(9) . ?
Si1A N3A 1.710(8) . ?
Si1A C2A 1.873(10) . ?
Si1A C30A 1.875(12) . ?
Si1A C31A 1.860(11) . ?
N1A C2A 1.375(12) . ?
N1A C6A 1.358(12) . ?
N2A C13A 1.246(12) . ?
N3A C18A 1.450(12) . ?
C2A C3A 1.391(14) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.361(16) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.406(17) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.394(14) . ?
C6A C7A 1.485(14) . ?
C7A C8A 1.401(15) . ?
C7A C12A 1.410(15) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.387(16) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.385(17) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.400(17) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.373(14) . ?
C12A C13A 1.502(14) . ?
C13A C14A 1.537(14) . ?
C14A C15A 1.543(14) . ?
C14A C16A 1.519(14) . ?
C14A C17A 1.553(16) . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18A C19A 1.431(13) . ?
C18A C23A 1.412(13) . ?
C19A C20A 1.386(14) . ?
C19A C24A 1.499(15) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.392(15) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.364(15) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.400(13) . ?
C23A C27A 1.514(14) . ?
C24A H24A 1.0000 . ?
C24A C25A 1.569(15) . ?
C24A C26A 1.514(15) . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27A H27A 1.0000 . ?
C27A C28A 1.520(14) . ?
C27A C29A 1.525(14) . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 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 N1 76.3(3) . . ?
N2 Hf1 N3 117.2(3) . . ?
N2 Hf1 C32 121.1(4) . . ?
N2 Hf1 C33 95.2(3) . . ?
N3 Hf1 N1 81.1(3) . . ?
N3 Hf1 C32 112.9(3) . . ?
N3 Hf1 C33 106.9(3) . . ?
C32 Hf1 N1 83.0(3) . . ?
C32 Hf1 C33 98.2(4) . . ?
C33 Hf1 N1 170.4(3) . . ?
N3 Si1 C2 103.3(4) . . ?
N3 Si1 C30 115.0(5) . . ?
N3 Si1 C31 117.0(5) . . ?
C30 Si1 C2 108.2(5) . . ?
C31 Si1 C2 107.5(5) . . ?
C31 Si1 C30 105.4(6) . . ?
C2 N1 Hf1 115.2(6) . . ?
C2 N1 C6 119.3(8) . . ?
C6 N1 Hf1 125.5(7) . . ?
C13 N2 Hf1 142.0(8) . . ?
Si1 N3 Hf1 121.9(4) . . ?
C18 N3 Hf1 117.7(6) . . ?
C18 N3 Si1 120.3(7) . . ?
N1 C2 Si1 118.2(7) . . ?
N1 C2 C3 122.2(9) . . ?
C3 C2 Si1 119.6(8) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 C2 118.6(10) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.9(10) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 120.9(10) . . ?
C6 C5 H5 119.5 . . ?
N1 C6 C5 120.0(9) . . ?
N1 C6 C7 121.5(9) . . ?
C5 C6 C7 118.4(9) . . ?
C8 C7 C6 116.4(10) . . ?
C8 C7 C12 118.2(10) . . ?
C12 C7 C6 125.3(9) . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.8(12) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.3(12) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.6(11) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 120.9(11) . . ?
C12 C11 H11 119.5 . . ?
C7 C12 C13 118.3(9) . . ?
C11 C12 C7 119.1(10) . . ?
C11 C12 C13 122.5(9) . . ?
N2 C13 C12 116.5(9) . . ?
N2 C13 C14 124.0(10) . . ?
C12 C13 C14 119.4(8) . . ?
C13 C14 C17 112.3(8) . . ?
C15 C14 C13 106.2(9) . . ?
C15 C14 C17 109.9(9) . . ?
C16 C14 C13 109.5(9) . . ?
C16 C14 C15 110.3(9) . . ?
C16 C14 C17 108.7(10) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N3 120.2(9) . . ?
C23 C18 N3 119.2(9) . . ?
C23 C18 C19 120.6(9) . . ?
C18 C19 C24 122.2(10) . . ?
C20 C19 C18 118.2(11) . . ?
C20 C19 C24 119.5(11) . . ?
C19 C20 H20 118.7 . . ?
C21 C20 C19 122.6(13) . . ?
C21 C20 H20 118.7 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.8(11) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.1(12) . . ?
C23 C22 H22 119.4 . . ?
C18 C23 C22 117.6(10) . . ?
C18 C23 C27 124.0(9) . . ?
C22 C23 C27 118.3(10) . . ?
C19 C24 H24 108.5 . . ?
C25 C24 C19 109.6(10) . . ?
C25 C24 H24 108.5 . . ?
C25 C24 C26 110.4(9) . . ?
C26 C24 C19 111.3(9) . . ?
C26 C24 H24 108.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27 107.6 . . ?
C23 C27 C28 111.9(9) . . ?
C23 C27 C29 111.5(9) . . ?
C28 C27 H27 107.6 . . ?
C29 C27 H27 107.6 . . ?
C29 C27 C28 110.6(9) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si1 C30 H30A 109.5 . . ?
Si1 C30 H30B 109.5 . . ?
Si1 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si1 C31 H31A 109.5 . . ?
Si1 C31 H31B 109.5 . . ?
Si1 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Hf1 C32 H32A 109.5 . . ?
Hf1 C32 H32B 109.5 . . ?
Hf1 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Hf1 C33 H33A 109.5 . . ?
Hf1 C33 H33B 109.5 . . ?
Hf1 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N2A Hf1A N1A 75.8(3) . . ?
N2A Hf1A N3A 117.1(3) . . ?
N2A Hf1A C32A 121.3(3) . . ?
N2A Hf1A C33A 95.1(3) . . ?
N3A Hf1A N1A 81.0(3) . . ?
N3A Hf1A C32A 112.8(3) . . ?
N3A Hf1A C33A 107.4(3) . . ?
C32A Hf1A N1A 83.6(3) . . ?
C32A Hf1A C33A 97.8(3) . . ?
C33A Hf1A N1A 169.9(3) . . ?
N3A Si1A C2A 102.9(4) . . ?
N3A Si1A C30A 114.7(5) . . ?
N3A Si1A C31A 116.7(5) . . ?
C2A Si1A C30A 107.3(6) . . ?
C31A Si1A C2A 108.1(5) . . ?
C31A Si1A C30A 106.6(5) . . ?
C2A N1A Hf1A 114.2(6) . . ?
C6A N1A Hf1A 125.9(6) . . ?
C6A N1A C2A 119.8(8) . . ?
C13A N2A Hf1A 141.4(8) . . ?
Si1A N3A Hf1A 122.7(4) . . ?
C18A N3A Hf1A 118.2(6) . . ?
C18A N3A Si1A 119.0(7) . . ?
N1A C2A Si1A 118.3(7) . . ?
N1A C2A C3A 120.0(9) . . ?
C3A C2A Si1A 121.7(8) . . ?
C2A C3A H3A 119.7 . . ?
C4A C3A C2A 120.6(11) . . ?
C4A C3A H3A 119.7 . . ?
C3A C4A H4A 120.1 . . ?
C3A C4A C5A 119.7(11) . . ?
C5A C4A H4A 120.1 . . ?
C4A C5A H5A 120.8 . . ?
C6A C5A C4A 118.5(11) . . ?
C6A C5A H5A 120.8 . . ?
N1A C6A C5A 121.4(10) . . ?
N1A C6A C7A 120.8(8) . . ?
C5A C6A C7A 117.9(9) . . ?
C8A C7A C6A 116.0(10) . . ?
C8A C7A C12A 119.2(10) . . ?
C12A C7A C6A 124.7(10) . . ?
C7A C8A H8A 119.2 . . ?
C9A C8A C7A 121.5(11) . . ?
C9A C8A H8A 119.2 . . ?
C8A C9A H9A 120.7 . . ?
C10A C9A C8A 118.6(11) . . ?
C10A C9A H9A 120.7 . . ?
C9A C10A H10A 119.7 . . ?
C9A C10A C11A 120.5(11) . . ?
C11A C10A H10A 119.7 . . ?
C10A C11A H11A 119.4 . . ?
C12A C11A C10A 121.1(12) . . ?
C12A C11A H11A 119.4 . . ?
C7A C12A C13A 118.8(9) . . ?
C11A C12A C7A 119.1(11) . . ?
C11A C12A C13A 121.9(10) . . ?
N2A C13A C12A 118.7(9) . . ?
N2A C13A C14A 122.6(9) . . ?
C12A C13A C14A 118.4(9) . . ?
C13A C14A C15A 108.0(9) . . ?
C13A C14A C17A 110.9(9) . . ?
C15A C14A C17A 109.1(9) . . ?
C16A C14A C13A 110.2(8) . . ?
C16A C14A C15A 109.7(9) . . ?
C16A C14A C17A 109.0(10) . . ?
C14A C15A H15D 109.5 . . ?
C14A C15A H15E 109.5 . . ?
C14A C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C14A C16A H16D 109.5 . . ?
C14A C16A H16E 109.5 . . ?
C14A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C14A C17A H17D 109.5 . . ?
C14A C17A H17E 109.5 . . ?
C14A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C19A C18A N3A 120.1(9) . . ?
C23A C18A N3A 120.0(8) . . ?
C23A C18A C19A 119.8(9) . . ?
C18A C19A C24A 123.3(9) . . ?
C20A C19A C18A 118.2(10) . . ?
C20A C19A C24A 118.5(9) . . ?
C19A C20A H20A 118.9 . . ?
C19A C20A C21A 122.1(10) . . ?
C21A C20A H20A 118.9 . . ?
C20A C21A H21A 120.5 . . ?
C22A C21A C20A 119.0(10) . . ?
C22A C21A H21A 120.5 . . ?
C21A C22A H22A 118.9 . . ?
C21A C22A C23A 122.2(10) . . ?
C23A C22A H22A 118.9 . . ?
C18A C23A C27A 121.7(9) . . ?
C22A C23A C18A 118.5(9) . . ?
C22A C23A C27A 119.8(9) . . ?
C19A C24A H24A 107.5 . . ?
C19A C24A C25A 110.5(10) . . ?
C19A C24A C26A 114.5(9) . . ?
C25A C24A H24A 107.5 . . ?
C26A C24A H24A 107.5 . . ?
C26A C24A C25A 109.0(9) . . ?
C24A C25A H25D 109.5 . . ?
C24A C25A H25E 109.5 . . ?
C24A C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C24A C26A H26D 109.5 . . ?
C24A C26A H26E 109.5 . . ?
C24A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C23A C27A H27A 107.9 . . ?
C23A C27A C28A 111.1(9) . . ?
C23A C27A C29A 112.0(9) . . ?
C28A C27A H27A 107.9 . . ?
C28A C27A C29A 110.0(9) . . ?
C29A C27A H27A 107.9 . . ?
C27A C28A H28D 109.5 . . ?
C27A C28A H28E 109.5 . . ?
C27A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C27A C29A H29D 109.5 . . ?
C27A C29A H29E 109.5 . . ?
C27A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
Si1A C30A H30D 109.5 . . ?
Si1A C30A H30E 109.5 . . ?
Si1A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
Si1A C31A H31D 109.5 . . ?
Si1A C31A H31E 109.5 . . ?
Si1A C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
Hf1A C32A H32D 109.5 . . ?
Hf1A C32A H32E 109.5 . . ?
Hf1A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
Hf1A C33A H33D 109.5 . . ?
Hf1A C33A H33E 109.5 . . ?
Hf1A C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 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 C2 Si1 0.4(9) . . . . ?
Hf1 N1 C2 C3 178.5(8) . . . . ?
Hf1 N1 C6 C5 178.6(8) . . . . ?
Hf1 N1 C6 C7 1.2(14) . . . . ?
Hf1 N2 C13 C12 23.9(16) . . . . ?
Hf1 N2 C13 C14 -153.6(9) . . . . ?
Hf1 N3 C18 C19 87.0(10) . . . . ?
Hf1 N3 C18 C23 -92.5(9) . . . . ?
Si1 N3 C18 C19 -92.9(10) . . . . ?
Si1 N3 C18 C23 87.6(10) . . . . ?
Si1 C2 C3 C4 -178.8(10) . . . . ?
N1 C2 C3 C4 3.0(18) . . . . ?
N1 C6 C7 C8 -126.4(11) . . . . ?
N1 C6 C7 C12 56.3(15) . . . . ?
N2 C13 C14 C15 123.1(11) . . . . ?
N2 C13 C14 C16 4.0(14) . . . . ?
N2 C13 C14 C17 -116.8(12) . . . . ?
N3 Si1 C2 N1 -3.4(9) . . . . ?
N3 Si1 C2 C3 178.3(9) . . . . ?
N3 C18 C19 C20 -178.9(10) . . . . ?
N3 C18 C19 C24 -2.3(15) . . . . ?
N3 C18 C23 C22 178.8(9) . . . . ?
N3 C18 C23 C27 2.6(14) . . . . ?
C2 Si1 N3 Hf1 5.7(6) . . . . ?
C2 Si1 N3 C18 -174.5(7) . . . . ?
C2 N1 C6 C5 -2.0(15) . . . . ?
C2 N1 C6 C7 -179.3(9) . . . . ?
C2 C3 C4 C5 -2(2) . . . . ?
C3 C4 C5 C6 -1(2) . . . . ?
C4 C5 C6 N1 3(2) . . . . ?
C4 C5 C6 C7 -179.7(12) . . . . ?
C5 C6 C7 C8 56.2(15) . . . . ?
C5 C6 C7 C12 -121.1(12) . . . . ?
C6 N1 C2 Si1 -179.2(7) . . . . ?
C6 N1 C2 C3 -1.0(15) . . . . ?
C6 C7 C8 C9 -178.6(10) . . . . ?
C6 C7 C12 C11 177.7(10) . . . . ?
C6 C7 C12 C13 -5.8(15) . . . . ?
C7 C8 C9 C10 -0.5(18) . . . . ?
C7 C12 C13 N2 -67.2(12) . . . . ?
C7 C12 C13 C14 110.4(10) . . . . ?
C8 C7 C12 C11 0.5(15) . . . . ?
C8 C7 C12 C13 177.0(9) . . . . ?
C8 C9 C10 C11 2.9(18) . . . . ?
C9 C10 C11 C12 -3.6(17) . . . . ?
C10 C11 C12 C7 1.9(15) . . . . ?
C10 C11 C12 C13 -174.5(9) . . . . ?
C11 C12 C13 N2 109.1(12) . . . . ?
C11 C12 C13 C14 -73.2(12) . . . . ?
C12 C7 C8 C9 -1.2(16) . . . . ?
C12 C13 C14 C15 -54.4(12) . . . . ?
C12 C13 C14 C16 -173.4(9) . . . . ?
C12 C13 C14 C17 65.7(12) . . . . ?
C18 C19 C20 C21 -0.3(17) . . . . ?
C18 C19 C24 C25 -111.3(12) . . . . ?
C18 C19 C24 C26 126.4(11) . . . . ?
C18 C23 C27 C28 -126.8(11) . . . . ?
C18 C23 C27 C29 108.8(11) . . . . ?
C19 C18 C23 C22 -0.7(15) . . . . ?
C19 C18 C23 C27 -176.9(9) . . . . ?
C19 C20 C21 C22 0.1(18) . . . . ?
C20 C19 C24 C25 65.2(13) . . . . ?
C20 C19 C24 C26 -57.1(14) . . . . ?
C20 C21 C22 C23 -0.2(18) . . . . ?
C21 C22 C23 C18 0.5(16) . . . . ?
C21 C22 C23 C27 176.9(10) . . . . ?
C22 C23 C27 C28 57.0(13) . . . . ?
C22 C23 C27 C29 -67.4(12) . . . . ?
C23 C18 C19 C20 0.6(15) . . . . ?
C23 C18 C19 C24 177.1(9) . . . . ?
C24 C19 C20 C21 -177.0(10) . . . . ?
C30 Si1 N3 Hf1 -112.0(6) . . . . ?
C30 Si1 N3 C18 67.9(9) . . . . ?
C30 Si1 C2 N1 118.8(8) . . . . ?
C30 Si1 C2 C3 -59.4(10) . . . . ?
C31 Si1 N3 Hf1 123.5(5) . . . . ?
C31 Si1 N3 C18 -56.7(9) . . . . ?
C31 Si1 C2 N1 -127.8(8) . . . . ?
C31 Si1 C2 C3 54.0(10) . . . . ?
Hf1A N1A C2A Si1A -0.5(10) . . . . ?
Hf1A N1A C2A C3A 178.9(9) . . . . ?
Hf1A N1A C6A C5A -179.5(9) . . . . ?
Hf1A N1A C6A C7A 1.7(14) . . . . ?
Hf1A N2A C13A C12A -18.5(16) . . . . ?
Hf1A N2A C13A C14A 155.2(9) . . . . ?
Hf1A N3A C18A C19A -85.2(9) . . . . ?
Hf1A N3A C18A C23A 92.0(9) . . . . ?
Si1A N3A C18A C19A 92.4(9) . . . . ?
Si1A N3A C18A C23A -90.4(10) . . . . ?
Si1A C2A C3A C4A -179.3(11) . . . . ?
N1A C2A C3A C4A 1.3(19) . . . . ?
N1A C6A C7A C8A 123.9(11) . . . . ?
N1A C6A C7A C12A -59.2(15) . . . . ?
N2A C13A C14A C15A -121.5(11) . . . . ?
N2A C13A C14A C16A -1.7(14) . . . . ?
N2A C13A C14A C17A 119.0(11) . . . . ?
N3A Si1A C2A N1A 5.8(9) . . . . ?
N3A Si1A C2A C3A -173.7(9) . . . . ?
N3A C18A C19A C20A -179.6(9) . . . . ?
N3A C18A C19A C24A 0.1(14) . . . . ?
N3A C18A C23A C22A 179.9(9) . . . . ?
N3A C18A C23A C27A -1.8(14) . . . . ?
C2A Si1A N3A Hf1A -9.8(6) . . . . ?
C2A Si1A N3A C18A 172.6(7) . . . . ?
C2A N1A C6A C5A 1.4(16) . . . . ?
C2A N1A C6A C7A -177.4(9) . . . . ?
C2A C3A C4A C5A 0(2) . . . . ?
C3A C4A C5A C6A 0(2) . . . . ?
C4A C5A C6A N1A 0(2) . . . . ?
C4A C5A C6A C7A 178.6(13) . . . . ?
C5A C6A C7A C8A -54.9(15) . . . . ?
C5A C6A C7A C12A 122.0(12) . . . . ?
C6A N1A C2A Si1A 178.7(8) . . . . ?
C6A N1A C2A C3A -1.9(15) . . . . ?
C6A C7A C8A C9A 178.0(11) . . . . ?
C6A C7A C12A C11A -177.3(10) . . . . ?
C6A C7A C12A C13A 8.0(15) . . . . ?
C7A C8A C9A C10A 0.3(19) . . . . ?
C7A C12A C13A N2A 64.2(12) . . . . ?
C7A C12A C13A C14A -109.8(11) . . . . ?
C8A C7A C12A C11A -0.5(15) . . . . ?
C8A C7A C12A C13A -175.2(9) . . . . ?
C8A C9A C10A C11A -2.0(19) . . . . ?
C9A C10A C11A C12A 2.5(18) . . . . ?
C10A C11A C12A C7A -1.2(16) . . . . ?
C10A C11A C12A C13A 173.3(10) . . . . ?
C11A C12A C13A N2A -110.4(12) . . . . ?
C11A C12A C13A C14A 75.6(12) . . . . ?
C12A C7A C8A C9A 0.9(17) . . . . ?
C12A C13A C14A C15A 52.3(12) . . . . ?
C12A C13A C14A C16A 172.1(9) . . . . ?
C12A C13A C14A C17A -67.2(12) . . . . ?
C18A C19A C20A C21A -1.3(15) . . . . ?
C18A C19A C24A C25A 112.3(11) . . . . ?
C18A C19A C24A C26A -124.1(11) . . . . ?
C18A C23A C27A C28A 127.3(10) . . . . ?
C18A C23A C27A C29A -109.3(11) . . . . ?
C19A C18A C23A C22A -2.9(14) . . . . ?
C19A C18A C23A C27A 175.4(9) . . . . ?
C19A C20A C21A C22A -0.9(16) . . . . ?
C20A C19A C24A C25A -68.0(13) . . . . ?
C20A C19A C24A C26A 55.6(13) . . . . ?
C20A C21A C22A C23A 1.3(15) . . . . ?
C21A C22A C23A C18A 0.6(15) . . . . ?
C21A C22A C23A C27A -177.7(9) . . . . ?
C22A C23A C27A C28A -54.4(13) . . . . ?
C22A C23A C27A C29A 69.0(13) . . . . ?
C23A C18A C19A C20A 3.2(14) . . . . ?
C23A C18A C19A C24A -177.1(9) . . . . ?
C24A C19A C20A C21A 179.0(9) . . . . ?
C30A Si1A N3A Hf1A 106.4(6) . . . . ?
C30A Si1A N3A C18A -71.1(8) . . . . ?
C30A Si1A C2A N1A -115.6(8) . . . . ?
C30A Si1A C2A C3A 65.0(11) . . . . ?
C31A Si1A N3A Hf1A -127.9(5) . . . . ?
C31A Si1A N3A C18A 54.5(8) . . . . ?
C31A Si1A C2A N1A 129.8(8) . . . . ?
C31A Si1A C2A C3A -49.6(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.761(12)
2 0.239(12)

####################################################################### 
# 
# 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_a_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2301578'
loop_
_audit_author_name
_audit_author_address
'Pavel Kulyabin'
;M V Lomonosov Moscow State University
Russia
;
_audit_update_record             
;
2023-10-16 deposited with the CCDC.	2024-09-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT972_a_a                 
;
PROBLEM: Check Calcd Residual Density  1.56A From     C6A      -2.56 eA-3  
RESPONSE: The  high negative density is the reuslt of 
absorption as well as disorder 
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H40 Br0.50 Cl0.50 Hf N3 Si'
_chemical_formula_sum            'C30 H40 Br0.50 Cl0.50 Hf N3 Si'
_chemical_formula_weight         706.91

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'
Cl Cl 0.1484 0.1585 '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'
Br Br -0.2901 2.4595 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   9.2803(7)
_cell_length_b                   37.819(3)
_cell_length_c                   9.6856(7)
_cell_angle_alpha                90
_cell_angle_beta                 114.1197(15)
_cell_angle_gamma                90
_cell_volume                     3102.6(4)
_cell_formula_units_Z            4
_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            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_F_000             1412
_exptl_transmission_factor_min   0.349
_exptl_transmission_factor_max   0.397
_exptl_crystal_size_max          0.325
_exptl_crystal_size_mid          0.289
_exptl_crystal_size_min          0.276
_exptl_absorpt_coefficient_mu    4.110
_shelx_estimated_absorpt_T_min   0.349
_shelx_estimated_absorpt_T_max   0.397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   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 APEX II CCD area detector'"
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37966
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.154
_diffrn_reflns_theta_max         28.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             16404
_reflns_number_gt                14702
_reflns_threshold_expression     I>2σ(I)
_reflns_Friedel_coverage         0.962
_reflns_Friedel_fraction_max     0.990
_reflns_Friedel_fraction_full    0.996

_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 APEX II'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0367P)²+5.8975P] 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_abs_structure_details 
;
 Flack x determined using 6356 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.005(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         16404
_refine_ls_number_parameters     677
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.0942
_refine_ls_wR_factor_gt          0.0915
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.001

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
Hf2 Hf 0.32599(4) 0.60330(2) 0.49283(4) 0.01982(9) Uani 1 1 d D . . . .
Br1A Br 0.0677(12) 0.5863(4) 0.2803(14) 0.0285(6) Uani 0.5 1 d D . P . .
Cl1A Cl 0.080(3) 0.5856(10) 0.287(4) 0.0285(6) Uani 0.5 1 d D . P . .
Si1A Si 0.4901(3) 0.67990(7) 0.6306(3) 0.0217(6) Uani 1 1 d . . . . .
N1A N 0.5761(9) 0.6089(2) 0.6898(9) 0.0218(18) Uani 1 1 d . . . . .
N2A N 0.4665(10) 0.5784(2) 0.4082(10) 0.0250(18) Uani 1 1 d . . . . .
N3A N 0.3368(9) 0.6576(2) 0.4933(9) 0.0194(18) Uani 1 1 d . . . . .
C1A C 0.2544(13) 0.5836(3) 0.6828(13) 0.041(3) Uani 1 1 d . . . . .
H1AA H 0.3490 0.5812 0.7774 0.061 Uiso 1 1 calc R U . . .
H1AB H 0.2019 0.5606 0.6544 0.061 Uiso 1 1 calc R U . . .
H1AC H 0.1821 0.6007 0.6969 0.061 Uiso 1 1 calc R U . . .
C2A C 0.4410(17) 0.7040(4) 0.7737(15) 0.041(3) Uani 1 1 d . . . . .
H2AA H 0.3865 0.7261 0.7297 0.062 Uiso 1 1 calc R U . . .
H2AB H 0.5384 0.7093 0.8623 0.062 Uiso 1 1 calc R U . . .
H2AC H 0.3723 0.6893 0.8043 0.062 Uiso 1 1 calc R U . . .
C3A C 0.5975(13) 0.7109(3) 0.5598(13) 0.030(2) Uani 1 1 d . . . . .
H3AA H 0.5326 0.7320 0.5186 0.045 Uiso 1 1 calc R U . . .
H3AB H 0.6202 0.6994 0.4802 0.045 Uiso 1 1 calc R U . . .
H3AC H 0.6968 0.7178 0.6431 0.045 Uiso 1 1 calc R U . . .
C4A C 0.6278(12) 0.6428(3) 0.7309(11) 0.023(2) Uani 1 1 d . . . . .
C5A C 0.7749(14) 0.6489(3) 0.8467(13) 0.038(3) Uani 1 1 d . . . . .
H5AA H 0.8096 0.6725 0.8755 0.046 Uiso 1 1 calc R U . . .
C6A C 0.8687(15) 0.6216(4) 0.9185(15) 0.050(4) Uani 1 1 d . . . . .
H6AA H 0.9694 0.6258 0.9977 0.060 Uiso 1 1 calc R U . . .
C7A C 0.8185(16) 0.5874(4) 0.8768(16) 0.045(3) Uani 1 1 d . U . . .
H7AA H 0.8849 0.5681 0.9257 0.054 Uiso 1 1 calc R U . . .
C8A C 0.6694(13) 0.5815(3) 0.7622(11) 0.028(2) Uani 1 1 d . . . . .
C9A C 0.6121(12) 0.5443(3) 0.7223(12) 0.028(2) Uani 1 1 d . . . . .
C10A C 0.5637(12) 0.5292(3) 0.5781(12) 0.027(2) Uani 1 1 d . . . . .
C11A C 0.5224(14) 0.4935(3) 0.5571(16) 0.040(3) Uani 1 1 d . . . . .
H11A H 0.4942 0.4829 0.4607 0.048 Uiso 1 1 calc R U . . .
C12A C 0.5226(15) 0.4738(3) 0.6758(18) 0.049(4) Uani 1 1 d . . . . .
H12A H 0.4878 0.4499 0.6590 0.059 Uiso 1 1 calc R U . . .
C13A C 0.5706(16) 0.4874(3) 0.8146(17) 0.043(3) Uani 1 1 d . . . . .
H13A H 0.5748 0.4728 0.8957 0.051 Uiso 1 1 calc R U . . .
C14A C 0.6145(15) 0.5226(3) 0.8422(15) 0.042(3) Uani 1 1 d . . . . .
H14A H 0.6461 0.5321 0.9411 0.050 Uiso 1 1 calc R U . . .
C15A C 0.5552(12) 0.5512(3) 0.4466(12) 0.027(2) Uani 1 1 d . . . . .
C16A C 0.6588(14) 0.5400(3) 0.3663(15) 0.039(3) Uani 1 1 d . . . . .
H16A H 0.6260 0.5156 0.3256 0.047 Uiso 1 1 calc R U . . .
C17A C 0.6394(15) 0.5637(4) 0.2352(14) 0.050(4) Uani 1 1 d . . . . .
H17A H 0.5320 0.5613 0.1567 0.075 Uiso 1 1 calc R U . . .
H17B H 0.7156 0.5570 0.1937 0.075 Uiso 1 1 calc R U . . .
H17C H 0.6579 0.5883 0.2699 0.075 Uiso 1 1 calc R U . . .
C18A C 0.8302(13) 0.5381(4) 0.4822(16) 0.048(4) Uani 1 1 d . . . . .
H18A H 0.8973 0.5300 0.4324 0.072 Uiso 1 1 calc R U . . .
H18B H 0.8384 0.5215 0.5627 0.072 Uiso 1 1 calc R U . . .
H18C H 0.8647 0.5616 0.5258 0.072 Uiso 1 1 calc R U . . .
C19A C 0.2122(11) 0.6772(3) 0.3788(12) 0.023(2) Uani 1 1 d . . . . .
C20A C 0.0735(12) 0.6868(3) 0.4010(14) 0.030(3) Uani 1 1 d . . . . .
C21A C -0.0447(14) 0.7054(3) 0.2870(17) 0.041(3) Uani 1 1 d . . . . .
H21A H -0.1372 0.7119 0.3001 0.049 Uiso 1 1 calc R U . . .
C22X C 0.2251(12) 0.6864(3) 0.2425(12) 0.027(2) Uani 1 1 d . . . . .
C22A C -0.0303(14) 0.7146(3) 0.1528(16) 0.046(3) Uani 1 1 d . . . . .
H22A H -0.1117 0.7274 0.0757 0.055 Uiso 1 1 calc R U . . .
C23A C 0.0997(15) 0.7050(3) 0.1354(13) 0.033(3) Uani 1 1 d . . . . .
H23A H 0.1072 0.7114 0.0437 0.040 Uiso 1 1 calc R U . . .
C25A C 0.3624(13) 0.6756(3) 0.2074(12) 0.028(2) Uani 1 1 d . . . . .
H25A H 0.4450 0.6657 0.3025 0.034 Uiso 1 1 calc R U . . .
C26A C 0.3183(16) 0.6466(4) 0.0885(13) 0.042(3) Uani 1 1 d . . . . .
H26A H 0.2636 0.6275 0.1161 0.063 Uiso 1 1 calc R U . . .
H26B H 0.4142 0.6372 0.0828 0.063 Uiso 1 1 calc R U . . .
H26C H 0.2486 0.6563 -0.0101 0.063 Uiso 1 1 calc R U . . .
C27A C 0.4365(15) 0.7071(3) 0.1614(14) 0.040(3) Uani 1 1 d . . . . .
H27A H 0.4580 0.7261 0.2363 0.059 Uiso 1 1 calc R U . . .
H27B H 0.3634 0.7158 0.0619 0.059 Uiso 1 1 calc R U . . .
H27C H 0.5355 0.6998 0.1564 0.059 Uiso 1 1 calc R U . . .
C28A C 0.0484(14) 0.6759(3) 0.5378(16) 0.040(3) Uani 1 1 d . . . . .
H28A H 0.1459 0.6634 0.6077 0.048 Uiso 1 1 calc R U . . .
C29A C -0.0913(15) 0.6500(4) 0.498(2) 0.054(4) Uani 1 1 d . . . . .
H29A H -0.0730 0.6293 0.4463 0.081 Uiso 1 1 calc R U . . .
H29B H -0.1891 0.6617 0.4310 0.081 Uiso 1 1 calc R U . . .
H29C H -0.1004 0.6424 0.5907 0.081 Uiso 1 1 calc R U . . .
C30A C 0.0217(16) 0.7074(4) 0.6233(18) 0.052(4) Uani 1 1 d . . . . .
H30A H 0.1120 0.7235 0.6527 0.078 Uiso 1 1 calc R U . . .
H30B H 0.0104 0.6990 0.7141 0.078 Uiso 1 1 calc R U . . .
H30C H -0.0746 0.7199 0.5579 0.078 Uiso 1 1 calc R U . . .
Hf1 Hf 0.39636(4) 0.39821(2) 0.22082(4) 0.01904(9) Uani 1 1 d D . . . .
Cl1 Cl 0.648(3) 0.4122(8) 0.427(3) 0.0260(10) Uani 0.5 1 d D . P . .
Br1 Br 0.6508(11) 0.4170(3) 0.4338(13) 0.0260(10) Uani 0.5 1 d D . P . .
Si1 Si 0.2377(3) 0.32118(8) 0.0841(3) 0.0204(6) Uani 1 1 d . . . . .
N1 N 0.1476(10) 0.3918(2) 0.0238(9) 0.026(2) Uani 1 1 d . . . . .
N2 N 0.2533(10) 0.4238(2) 0.3022(9) 0.0244(18) Uani 1 1 d . . . . .
N3 N 0.3886(9) 0.3436(2) 0.2242(8) 0.0193(18) Uani 1 1 d . . . . .
C1 C 0.4660(13) 0.4163(3) 0.0281(12) 0.030(2) Uani 1 1 d . U . . .
H1A H 0.4280 0.3990 -0.0543 0.044 Uiso 1 1 calc R U . . .
H1B H 0.5811 0.4182 0.0668 0.044 Uiso 1 1 calc R U . . .
H1C H 0.4183 0.4394 -0.0098 0.044 Uiso 1 1 calc R U . . .
C2 C 0.2911(17) 0.2983(4) -0.0584(14) 0.039(3) Uani 1 1 d . . . . .
H2A H 0.3431 0.2758 -0.0166 0.058 Uiso 1 1 calc R U . . .
H2B H 0.3630 0.3133 -0.0838 0.058 Uiso 1 1 calc R U . . .
H2C H 0.1953 0.2938 -0.1498 0.058 Uiso 1 1 calc R U . . .
C3 C 0.1348(13) 0.2880(3) 0.1515(13) 0.026(2) Uani 1 1 d . . . . .
H3A H 0.2068 0.2684 0.2000 0.039 Uiso 1 1 calc R U . . .
H3B H 0.0424 0.2790 0.0655 0.039 Uiso 1 1 calc R U . . .
H3C H 0.1007 0.2990 0.2248 0.039 Uiso 1 1 calc R U . . .
C4 C 0.0974(12) 0.3580(3) -0.0182(11) 0.026(2) Uani 1 1 d . . . . .
C5 C -0.0497(15) 0.3513(3) -0.1324(13) 0.039(3) Uani 1 1 d . . . . .
H5A H -0.0833 0.3276 -0.1604 0.047 Uiso 1 1 calc R U . . .
C6 C -0.1487(16) 0.3794(4) -0.2064(16) 0.051(4) Uani 1 1 d . . . . .
H6A H -0.2512 0.3753 -0.2829 0.061 Uiso 1 1 calc R U . . .
C7 C -0.0929(14) 0.4135(3) -0.1647(13) 0.033(3) Uani 1 1 d . U . . .
H7A H -0.1564 0.4331 -0.2156 0.040 Uiso 1 1 calc R U . . .
C8 C 0.0538(12) 0.4193(3) -0.0501(11) 0.024(2) Uani 1 1 d . . . . .
C9 C 0.1090(13) 0.4564(3) -0.0139(12) 0.028(2) Uani 1 1 d . . . . .
C10 C 0.1514(12) 0.4716(3) 0.1281(13) 0.030(2) Uani 1 1 d . . . . .
C11 C 0.1948(15) 0.5071(3) 0.1472(17) 0.040(3) Uani 1 1 d . . . . .
H11B H 0.2255 0.5174 0.2445 0.048 Uiso 1 1 calc R U . . .
C12 C 0.1948(15) 0.5278(4) 0.0302(18) 0.051(4) Uani 1 1 d . . . . .
H12B H 0.2232 0.5521 0.0457 0.062 Uiso 1 1 calc R U . . .
C13 C 0.1517(17) 0.5121(4) -0.1124(17) 0.050(4) Uani 1 1 d . . . . .
H13B H 0.1540 0.5255 -0.1944 0.060 Uiso 1 1 calc R U . . .
C14 C 0.1055(15) 0.4768(3) -0.1329(15) 0.040(3) Uani 1 1 d . . . . .
H14B H 0.0710 0.4666 -0.2308 0.048 Uiso 1 1 calc R U . . .
C15 C 0.1636(12) 0.4505(3) 0.2625(11) 0.025(2) Uani 1 1 d . . . . .
C16 C 0.0588(13) 0.4619(3) 0.3412(13) 0.033(3) Uani 1 1 d . . . . .
H16B H 0.0890 0.4865 0.3805 0.040 Uiso 1 1 calc R U . . .
C17 C -0.1132(14) 0.4623(5) 0.2236(15) 0.050(4) Uani 1 1 d . . . . .
H17D H -0.1272 0.4813 0.1504 0.074 Uiso 1 1 calc R U . . .
H17E H -0.1837 0.4662 0.2746 0.074 Uiso 1 1 calc R U . . .
H17F H -0.1383 0.4395 0.1706 0.074 Uiso 1 1 calc R U . . .
C18 C 0.0797(17) 0.4376(5) 0.4743(15) 0.055(4) Uani 1 1 d . . . . .
H18D H 0.1874 0.4399 0.5524 0.082 Uiso 1 1 calc R U . . .
H18E H 0.0611 0.4130 0.4391 0.082 Uiso 1 1 calc R U . . .
H18F H 0.0040 0.4442 0.5167 0.082 Uiso 1 1 calc R U . . .
C19 C 0.5095(12) 0.3240(3) 0.3422(11) 0.024(2) Uani 1 1 d . . . . .
C20 C 0.6473(12) 0.3140(3) 0.3253(12) 0.027(2) Uani 1 1 d . . . . .
C21 C 0.7598(14) 0.2946(3) 0.4415(14) 0.033(3) Uani 1 1 d . . . . .
H21B H 0.8522 0.2873 0.4301 0.040 Uiso 1 1 calc R U . . .
C22 C 0.7442(14) 0.2856(3) 0.5709(14) 0.036(3) Uani 1 1 d . . . . .
H22B H 0.8228 0.2719 0.6469 0.044 Uiso 1 1 calc R U . . .
C23 C 0.6090(14) 0.2970(3) 0.5888(13) 0.030(2) Uani 1 1 d . . . . .
H23B H 0.5972 0.2913 0.6792 0.036 Uiso 1 1 calc R U . . .
C24 C 0.4915(12) 0.3164(3) 0.4762(11) 0.022(2) Uani 1 1 d . . . . .
C25 C 0.6820(14) 0.3248(3) 0.1907(14) 0.032(3) Uani 1 1 d . . . . .
H25B H 0.5872 0.3375 0.1174 0.038 Uiso 1 1 calc R U . . .
C26 C 0.8218(16) 0.3499(3) 0.2370(17) 0.045(3) Uani 1 1 d . . . . .
H26D H 0.7969 0.3718 0.2768 0.068 Uiso 1 1 calc R U . . .
H26E H 0.8440 0.3554 0.1487 0.068 Uiso 1 1 calc R U . . .
H26F H 0.9146 0.3388 0.3152 0.068 Uiso 1 1 calc R U . . .
C27 C 0.7110(16) 0.2925(3) 0.1090(16) 0.042(3) Uani 1 1 d . . . . .
H27D H 0.6272 0.2750 0.0911 0.063 Uiso 1 1 calc R U . . .
H27E H 0.8134 0.2819 0.1718 0.063 Uiso 1 1 calc R U . . .
H27F H 0.7108 0.2999 0.0120 0.063 Uiso 1 1 calc R U . . .
C28 C 0.3525(13) 0.3288(3) 0.5073(11) 0.025(2) Uani 1 1 d . . . . .
H28B H 0.2733 0.3390 0.4110 0.030 Uiso 1 1 calc R U . . .
C29 C 0.2702(14) 0.2990(3) 0.5540(13) 0.032(2) Uani 1 1 d . . . . .
H29D H 0.2385 0.2804 0.4768 0.048 Uiso 1 1 calc R U . . .
H29E H 0.1765 0.3084 0.5640 0.048 Uiso 1 1 calc R U . . .
H29F H 0.3429 0.2892 0.6512 0.048 Uiso 1 1 calc R U . . .
C30 C 0.3994(15) 0.3583(3) 0.6263(12) 0.034(3) Uani 1 1 d . . . . .
H30D H 0.4419 0.3784 0.5910 0.052 Uiso 1 1 calc R U . . .
H30E H 0.4799 0.3494 0.7217 0.052 Uiso 1 1 calc R U . . .
H30F H 0.3063 0.3659 0.6421 0.052 Uiso 1 1 calc R U . . .


_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
Hf2 N2A 2.034(8) . ?
Hf2 N3A 2.054(9) . ?
Hf2 C1A 2.320(11) . ?
Hf2 N1A 2.335(8) . ?
Hf2 Cl1A 2.43(2) . ?
Hf2 Br1A 2.522(8) . ?
Si1A N3A 1.721(9) . ?
Si1A C3A 1.842(11) . ?
Si1A C2A 1.865(12) . ?
Si1A C4A 1.880(10) . ?
N1A C8A 1.349(13) . ?
N1A C4A 1.368(13) . ?
N2A C15A 1.273(13) . ?
N3A C19A 1.438(12) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C4A C5A 1.387(15) . ?
C5A C6A 1.347(17) . ?
C5A H5AA 0.9500 . ?
C6A C7A 1.376(18) . ?
C6A H6AA 0.9500 . ?
C7A C8A 1.393(17) . ?
C7A H7AA 0.9500 . ?
C8A C9A 1.497(15) . ?
C9A C10A 1.402(15) . ?
C9A C14A 1.415(16) . ?
C10A C11A 1.396(16) . ?
C10A C15A 1.496(15) . ?
C11A C12A 1.370(19) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.33(2) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.386(17) . ?
C13A H13A 0.9500 . ?
C14A H14A 0.9500 . ?
C15A C16A 1.523(15) . ?
C16A C17A 1.504(19) . ?
C16A C18A 1.528(17) . ?
C16A H16A 1.0000 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A C22X 1.417(15) . ?
C19A C20A 1.436(14) . ?
C20A C21A 1.387(16) . ?
C20A C28A 1.494(18) . ?
C21A C22A 1.40(2) . ?
C21A H21A 0.9500 . ?
C22X C23A 1.392(15) . ?
C22X C25A 1.504(15) . ?
C22A C23A 1.334(18) . ?
C22A H22A 0.9500 . ?
C23A H23A 0.9500 . ?
C25A C26A 1.520(16) . ?
C25A C27A 1.532(16) . ?
C25A H25A 1.0000 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C28A C30A 1.529(17) . ?
C28A C29A 1.543(16) . ?
C28A H28A 1.0000 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
Hf1 N2 2.044(9) . ?
Hf1 N3 2.066(9) . ?
Hf1 C1 2.314(10) . ?
Hf1 N1 2.330(8) . ?
Hf1 Cl1 2.43(2) . ?
Hf1 Br1 2.521(8) . ?
Si1 N3 1.723(8) . ?
Si1 C3 1.851(11) . ?
Si1 C2 1.859(12) . ?
Si1 C4 1.886(11) . ?
N1 C8 1.358(13) . ?
N1 C4 1.364(14) . ?
N2 C15 1.263(13) . ?
N3 C19 1.438(12) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.385(15) . ?
C5 C6 1.397(16) . ?
C5 H5A 0.9500 . ?
C6 C7 1.387(17) . ?
C6 H6A 0.9500 . ?
C7 C8 1.377(15) . ?
C7 H7A 0.9500 . ?
C8 C9 1.487(14) . ?
C9 C14 1.376(16) . ?
C9 C10 1.391(15) . ?
C10 C11 1.391(15) . ?
C10 C15 1.493(15) . ?
C11 C12 1.38(2) . ?
C11 H11B 0.9500 . ?
C12 C13 1.40(2) . ?
C12 H12B 0.9500 . ?
C13 C14 1.392(18) . ?
C13 H13B 0.9500 . ?
C14 H14B 0.9500 . ?
C15 C16 1.522(15) . ?
C16 C18 1.531(19) . ?
C16 C17 1.536(16) . ?
C16 H16B 1.0000 . ?
C17 H17D 0.9800 . ?
C17 H17E 0.9800 . ?
C17 H17F 0.9800 . ?
C18 H18D 0.9800 . ?
C18 H18E 0.9800 . ?
C18 H18F 0.9800 . ?
C19 C24 1.404(14) . ?
C19 C20 1.406(14) . ?
C20 C21 1.391(15) . ?
C20 C25 1.520(15) . ?
C21 C22 1.362(17) . ?
C21 H21B 0.9500 . ?
C22 C23 1.403(17) . ?
C22 H22B 0.9500 . ?
C23 C24 1.395(14) . ?
C23 H23B 0.9500 . ?
C24 C28 1.514(14) . ?
C25 C26 1.520(16) . ?
C25 C27 1.539(16) . ?
C25 H25B 1.0000 . ?
C26 H26D 0.9800 . ?
C26 H26E 0.9800 . ?
C26 H26F 0.9800 . ?
C27 H27D 0.9800 . ?
C27 H27E 0.9800 . ?
C27 H27F 0.9800 . ?
C28 C29 1.529(15) . ?
C28 C30 1.534(15) . ?
C28 H28B 1.0000 . ?
C29 H29D 0.9800 . ?
C29 H29E 0.9800 . ?
C29 H29F 0.9800 . ?
C30 H30D 0.9800 . ?
C30 H30E 0.9800 . ?
C30 H30F 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
N2A Hf2 N3A 115.2(3) . . ?
N2A Hf2 C1A 127.6(4) . . ?
N3A Hf2 C1A 110.4(4) . . ?
N2A Hf2 N1A 77.5(3) . . ?
N3A Hf2 N1A 82.9(3) . . ?
C1A Hf2 N1A 83.8(3) . . ?
N2A Hf2 Cl1A 94.8(10) . . ?
N3A Hf2 Cl1A 107.8(10) . . ?
C1A Hf2 Cl1A 94.8(10) . . ?
N1A Hf2 Cl1A 168.9(10) . . ?
N2A Hf2 Br1A 96.0(4) . . ?
N3A Hf2 Br1A 106.5(4) . . ?
C1A Hf2 Br1A 94.6(5) . . ?
N1A Hf2 Br1A 170.3(4) . . ?
Cl1A Hf2 Br1A 1.4(13) . . ?
N3A Si1A C3A 115.3(5) . . ?
N3A Si1A C2A 116.0(5) . . ?
C3A Si1A C2A 107.4(6) . . ?
N3A Si1A C4A 101.9(4) . . ?
C3A Si1A C4A 108.1(5) . . ?
C2A Si1A C4A 107.6(6) . . ?
C8A N1A C4A 119.6(9) . . ?
C8A N1A Hf2 124.5(7) . . ?
C4A N1A Hf2 115.9(6) . . ?
C15A N2A Hf2 134.5(8) . . ?
C19A N3A Si1A 119.5(7) . . ?
C19A N3A Hf2 119.4(6) . . ?
Si1A N3A Hf2 121.1(4) . . ?
Hf2 C1A H1AA 109.5 . . ?
Hf2 C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
Hf2 C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
Si1A C2A H2AA 109.5 . . ?
Si1A C2A H2AB 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
Si1A C2A H2AC 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
Si1A C3A H3AA 109.5 . . ?
Si1A C3A H3AB 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
Si1A C3A H3AC 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
N1A C4A C5A 120.3(9) . . ?
N1A C4A Si1A 117.7(7) . . ?
C5A C4A Si1A 122.0(8) . . ?
C6A C5A C4A 120.3(11) . . ?
C6A C5A H5AA 119.9 . . ?
C4A C5A H5AA 119.9 . . ?
C5A C6A C7A 119.9(11) . . ?
C5A C6A H6AA 120.1 . . ?
C7A C6A H6AA 120.1 . . ?
C6A C7A C8A 119.5(12) . . ?
C6A C7A H7AA 120.3 . . ?
C8A C7A H7AA 120.3 . . ?
N1A C8A C7A 120.5(11) . . ?
N1A C8A C9A 120.2(9) . . ?
C7A C8A C9A 119.3(10) . . ?
C10A C9A C14A 118.2(10) . . ?
C10A C9A C8A 125.1(9) . . ?
C14A C9A C8A 116.6(10) . . ?
C11A C10A C9A 119.7(11) . . ?
C11A C10A C15A 119.9(11) . . ?
C9A C10A C15A 120.4(9) . . ?
C12A C11A C10A 120.0(13) . . ?
C12A C11A H11A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C13A C12A C11A 121.3(12) . . ?
C13A C12A H12A 119.4 . . ?
C11A C12A H12A 119.4 . . ?
C12A C13A C14A 121.1(12) . . ?
C12A C13A H13A 119.4 . . ?
C14A C13A H13A 119.4 . . ?
C13A C14A C9A 119.6(13) . . ?
C13A C14A H14A 120.2 . . ?
C9A C14A H14A 120.2 . . ?
N2A C15A C10A 120.0(9) . . ?
N2A C15A C16A 122.9(11) . . ?
C10A C15A C16A 117.1(10) . . ?
C17A C16A C15A 112.4(10) . . ?
C17A C16A C18A 112.2(11) . . ?
C15A C16A C18A 108.8(10) . . ?
C17A C16A H16A 107.7 . . ?
C15A C16A H16A 107.7 . . ?
C18A C16A H16A 107.7 . . ?
C16A C17A H17A 109.5 . . ?
C16A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C16A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C16A C18A H18A 109.5 . . ?
C16A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C16A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C22X C19A N3A 119.9(9) . . ?
C22X C19A C20A 119.9(10) . . ?
N3A C19A C20A 120.2(9) . . ?
C21A C20A C19A 118.3(12) . . ?
C21A C20A C28A 119.1(11) . . ?
C19A C20A C28A 122.5(10) . . ?
C20A C21A C22A 121.3(12) . . ?
C20A C21A H21A 119.4 . . ?
C22A C21A H21A 119.4 . . ?
C23A C22X C19A 117.1(11) . . ?
C23A C22X C25A 119.8(10) . . ?
C19A C22X C25A 123.0(9) . . ?
C23A C22A C21A 118.8(11) . . ?
C23A C22A H22A 120.6 . . ?
C21A C22A H22A 120.6 . . ?
C22A C23A C22X 124.5(12) . . ?
C22A C23A H23A 117.7 . . ?
C22X C23A H23A 117.7 . . ?
C22X C25A C26A 112.1(9) . . ?
C22X C25A C27A 112.1(10) . . ?
C26A C25A C27A 110.8(9) . . ?
C22X C25A H25A 107.2 . . ?
C26A C25A H25A 107.2 . . ?
C27A C25A H25A 107.2 . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C25A C27A H27A 109.5 . . ?
C25A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C25A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C20A C28A C30A 112.5(11) . . ?
C20A C28A C29A 111.8(11) . . ?
C30A C28A C29A 109.0(9) . . ?
C20A C28A H28A 107.7 . . ?
C30A C28A H28A 107.7 . . ?
C29A C28A H28A 107.7 . . ?
C28A C29A H29A 109.5 . . ?
C28A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C28A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C28A C30A H30A 109.5 . . ?
C28A C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C28A C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
N2 Hf1 N3 115.8(3) . . ?
N2 Hf1 C1 127.6(4) . . ?
N3 Hf1 C1 109.3(3) . . ?
N2 Hf1 N1 77.5(3) . . ?
N3 Hf1 N1 83.1(3) . . ?
C1 Hf1 N1 83.1(3) . . ?
N2 Hf1 Cl1 97.9(8) . . ?
N3 Hf1 Cl1 103.4(7) . . ?
C1 Hf1 Cl1 96.1(9) . . ?
N1 Hf1 Cl1 173.3(7) . . ?
N2 Hf1 Br1 95.1(4) . . ?
N3 Hf1 Br1 107.2(3) . . ?
C1 Hf1 Br1 95.7(4) . . ?
N1 Hf1 Br1 169.4(3) . . ?
Cl1 Hf1 Br1 3.9(9) . . ?
N3 Si1 C3 115.3(5) . . ?
N3 Si1 C2 115.9(5) . . ?
C3 Si1 C2 106.2(6) . . ?
N3 Si1 C4 102.4(5) . . ?
C3 Si1 C4 109.9(5) . . ?
C2 Si1 C4 106.8(6) . . ?
C8 N1 C4 119.6(9) . . ?
C8 N1 Hf1 124.0(7) . . ?
C4 N1 Hf1 116.5(7) . . ?
C15 N2 Hf1 135.4(8) . . ?
C19 N3 Si1 119.4(7) . . ?
C19 N3 Hf1 120.5(6) . . ?
Si1 N3 Hf1 120.1(4) . . ?
Hf1 C1 H1A 109.5 . . ?
Hf1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Hf1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 C5 121.0(10) . . ?
N1 C4 Si1 117.1(7) . . ?
C5 C4 Si1 121.9(8) . . ?
C4 C5 C6 119.8(12) . . ?
C4 C5 H5A 120.1 . . ?
C6 C5 H5A 120.1 . . ?
C7 C6 C5 118.1(11) . . ?
C7 C6 H6A 121.0 . . ?
C5 C6 H6A 121.0 . . ?
C8 C7 C6 120.6(11) . . ?
C8 C7 H7A 119.7 . . ?
C6 C7 H7A 119.7 . . ?
N1 C8 C7 120.9(10) . . ?
N1 C8 C9 121.0(9) . . ?
C7 C8 C9 118.1(9) . . ?
C14 C9 C10 119.8(11) . . ?
C14 C9 C8 116.3(10) . . ?
C10 C9 C8 123.7(10) . . ?
C11 C10 C9 118.7(11) . . ?
C11 C10 C15 119.1(11) . . ?
C9 C10 C15 122.0(10) . . ?
C12 C11 C10 122.4(13) . . ?
C12 C11 H11B 118.8 . . ?
C10 C11 H11B 118.8 . . ?
C11 C12 C13 118.3(12) . . ?
C11 C12 H12B 120.9 . . ?
C13 C12 H12B 120.9 . . ?
C14 C13 C12 119.6(13) . . ?
C14 C13 H13B 120.2 . . ?
C12 C13 H13B 120.2 . . ?
C9 C14 C13 121.1(13) . . ?
C9 C14 H14B 119.4 . . ?
C13 C14 H14B 119.4 . . ?
N2 C15 C10 119.9(10) . . ?
N2 C15 C16 123.5(10) . . ?
C10 C15 C16 116.6(9) . . ?
C15 C16 C18 111.3(9) . . ?
C15 C16 C17 108.3(9) . . ?
C18 C16 C17 111.4(11) . . ?
C15 C16 H16B 108.6 . . ?
C18 C16 H16B 108.6 . . ?
C17 C16 H16B 108.6 . . ?
C16 C17 H17D 109.5 . . ?
C16 C17 H17E 109.5 . . ?
H17D C17 H17E 109.5 . . ?
C16 C17 H17F 109.5 . . ?
H17D C17 H17F 109.5 . . ?
H17E C17 H17F 109.5 . . ?
C16 C18 H18D 109.5 . . ?
C16 C18 H18E 109.5 . . ?
H18D C18 H18E 109.5 . . ?
C16 C18 H18F 109.5 . . ?
H18D C18 H18F 109.5 . . ?
H18E C18 H18F 109.5 . . ?
C24 C19 C20 120.6(9) . . ?
C24 C19 N3 119.5(9) . . ?
C20 C19 N3 119.8(9) . . ?
C21 C20 C19 117.7(10) . . ?
C21 C20 C25 118.9(10) . . ?
C19 C20 C25 123.3(10) . . ?
C22 C21 C20 123.4(11) . . ?
C22 C21 H21B 118.3 . . ?
C20 C21 H21B 118.3 . . ?
C21 C22 C23 118.2(10) . . ?
C21 C22 H22B 120.9 . . ?
C23 C22 H22B 120.9 . . ?
C24 C23 C22 121.2(11) . . ?
C24 C23 H23B 119.4 . . ?
C22 C23 H23B 119.4 . . ?
C23 C24 C19 118.7(10) . . ?
C23 C24 C28 117.7(9) . . ?
C19 C24 C28 123.6(9) . . ?
C26 C25 C20 111.7(10) . . ?
C26 C25 C27 109.9(9) . . ?
C20 C25 C27 111.7(9) . . ?
C26 C25 H25B 107.8 . . ?
C20 C25 H25B 107.8 . . ?
C27 C25 H25B 107.8 . . ?
C25 C26 H26D 109.5 . . ?
C25 C26 H26E 109.5 . . ?
H26D C26 H26E 109.5 . . ?
C25 C26 H26F 109.5 . . ?
H26D C26 H26F 109.5 . . ?
H26E C26 H26F 109.5 . . ?
C25 C27 H27D 109.5 . . ?
C25 C27 H27E 109.5 . . ?
H27D C27 H27E 109.5 . . ?
C25 C27 H27F 109.5 . . ?
H27D C27 H27F 109.5 . . ?
H27E C27 H27F 109.5 . . ?
C24 C28 C29 113.6(9) . . ?
C24 C28 C30 111.9(9) . . ?
C29 C28 C30 109.6(9) . . ?
C24 C28 H28B 107.2 . . ?
C29 C28 H28B 107.2 . . ?
C30 C28 H28B 107.2 . . ?
C28 C29 H29D 109.5 . . ?
C28 C29 H29E 109.5 . . ?
H29D C29 H29E 109.5 . . ?
C28 C29 H29F 109.5 . . ?
H29D C29 H29F 109.5 . . ?
H29E C29 H29F 109.5 . . ?
C28 C30 H30D 109.5 . . ?
C28 C30 H30E 109.5 . . ?
H30D C30 H30E 109.5 . . ?
C28 C30 H30F 109.5 . . ?
H30D C30 H30F 109.5 . . ?
H30E C30 H30F 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
C3A Si1A N3A C19A -56.1(9) . . . . ?
C2A Si1A N3A C19A 70.7(9) . . . . ?
C4A Si1A N3A C19A -172.9(7) . . . . ?
C3A Si1A N3A Hf2 125.3(6) . . . . ?
C2A Si1A N3A Hf2 -107.9(6) . . . . ?
C4A Si1A N3A Hf2 8.5(6) . . . . ?
C8A N1A C4A C5A -0.2(15) . . . . ?
Hf2 N1A C4A C5A -180.0(9) . . . . ?
C8A N1A C4A Si1A -178.0(8) . . . . ?
Hf2 N1A C4A Si1A 2.3(10) . . . . ?
N3A Si1A C4A N1A -6.4(9) . . . . ?
C3A Si1A C4A N1A -128.2(8) . . . . ?
C2A Si1A C4A N1A 116.1(9) . . . . ?
N3A Si1A C4A C5A 175.9(9) . . . . ?
C3A Si1A C4A C5A 54.0(11) . . . . ?
C2A Si1A C4A C5A -61.7(11) . . . . ?
N1A C4A C5A C6A 0.7(19) . . . . ?
Si1A C4A C5A C6A 178.4(11) . . . . ?
C4A C5A C6A C7A 0(2) . . . . ?
C5A C6A C7A C8A -1(2) . . . . ?
C4A N1A C8A C7A -1.0(16) . . . . ?
Hf2 N1A C8A C7A 178.8(9) . . . . ?
C4A N1A C8A C9A 177.8(9) . . . . ?
Hf2 N1A C8A C9A -2.5(14) . . . . ?
C6A C7A C8A N1A 2(2) . . . . ?
C6A C7A C8A C9A -177.1(13) . . . . ?
N1A C8A C9A C10A 58.4(16) . . . . ?
C7A C8A C9A C10A -122.9(13) . . . . ?
N1A C8A C9A C14A -124.6(11) . . . . ?
C7A C8A C9A C14A 54.1(16) . . . . ?
C14A C9A C10A C11A -1.1(16) . . . . ?
C8A C9A C10A C11A 175.8(10) . . . . ?
C14A C9A C10A C15A 178.5(10) . . . . ?
C8A C9A C10A C15A -4.5(16) . . . . ?
C9A C10A C11A C12A 2.9(17) . . . . ?
C15A C10A C11A C12A -176.8(11) . . . . ?
C10A C11A C12A C13A -4(2) . . . . ?
C11A C12A C13A C14A 3(2) . . . . ?
C12A C13A C14A C9A -2(2) . . . . ?
C10A C9A C14A C13A 0.4(18) . . . . ?
C8A C9A C14A C13A -176.8(11) . . . . ?
Hf2 N2A C15A C10A 3.4(16) . . . . ?
Hf2 N2A C15A C16A -175.2(8) . . . . ?
C11A C10A C15A N2A 120.6(12) . . . . ?
C9A C10A C15A N2A -59.1(14) . . . . ?
C11A C10A C15A C16A -60.7(14) . . . . ?
C9A C10A C15A C16A 119.6(11) . . . . ?
N2A C15A C16A C17A -2.0(16) . . . . ?
C10A C15A C16A C17A 179.4(10) . . . . ?
N2A C15A C16A C18A 122.9(12) . . . . ?
C10A C15A C16A C18A -55.7(14) . . . . ?
Si1A N3A C19A C22X 89.7(10) . . . . ?
Hf2 N3A C19A C22X -91.7(10) . . . . ?
Si1A N3A C19A C20A -91.6(10) . . . . ?
Hf2 N3A C19A C20A 87.0(10) . . . . ?
C22X C19A C20A C21A -0.5(15) . . . . ?
N3A C19A C20A C21A -179.2(10) . . . . ?
C22X C19A C20A C28A 176.1(10) . . . . ?
N3A C19A C20A C28A -2.6(15) . . . . ?
C19A C20A C21A C22A 0.1(16) . . . . ?
C28A C20A C21A C22A -176.6(10) . . . . ?
N3A C19A C22X C23A 179.2(9) . . . . ?
C20A C19A C22X C23A 0.5(14) . . . . ?
N3A C19A C22X C25A 2.2(15) . . . . ?
C20A C19A C22X C25A -176.6(9) . . . . ?
C20A C21A C22A C23A 0.4(18) . . . . ?
C21A C22A C23A C22X -0.4(18) . . . . ?
C19A C22X C23A C22A 0.0(17) . . . . ?
C25A C22X C23A C22A 177.1(11) . . . . ?
C23A C22X C25A C26A -70.3(13) . . . . ?
C19A C22X C25A C26A 106.7(12) . . . . ?
C23A C22X C25A C27A 55.1(13) . . . . ?
C19A C22X C25A C27A -127.9(11) . . . . ?
C21A C20A C28A C30A -60.2(14) . . . . ?
C19A C20A C28A C30A 123.2(11) . . . . ?
C21A C20A C28A C29A 62.9(14) . . . . ?
C19A C20A C28A C29A -113.7(12) . . . . ?
C3 Si1 N3 C19 51.3(9) . . . . ?
C2 Si1 N3 C19 -73.5(9) . . . . ?
C4 Si1 N3 C19 170.6(7) . . . . ?
C3 Si1 N3 Hf1 -129.3(5) . . . . ?
C2 Si1 N3 Hf1 105.9(6) . . . . ?
C4 Si1 N3 Hf1 -10.0(6) . . . . ?
C8 N1 C4 C5 -1.8(16) . . . . ?
Hf1 N1 C4 C5 178.9(9) . . . . ?
C8 N1 C4 Si1 177.5(8) . . . . ?
Hf1 N1 C4 Si1 -1.8(10) . . . . ?
N3 Si1 C4 N1 7.0(9) . . . . ?
C3 Si1 C4 N1 130.0(8) . . . . ?
C2 Si1 C4 N1 -115.3(9) . . . . ?
N3 Si1 C4 C5 -173.7(10) . . . . ?
C3 Si1 C4 C5 -50.8(11) . . . . ?
C2 Si1 C4 C5 64.0(11) . . . . ?
N1 C4 C5 C6 0.1(19) . . . . ?
Si1 C4 C5 C6 -179.1(11) . . . . ?
C4 C5 C6 C7 2(2) . . . . ?
C5 C6 C7 C8 -2(2) . . . . ?
C4 N1 C8 C7 1.5(15) . . . . ?
Hf1 N1 C8 C7 -179.3(8) . . . . ?
C4 N1 C8 C9 -176.0(10) . . . . ?
Hf1 N1 C8 C9 3.2(14) . . . . ?
C6 C7 C8 N1 0.5(19) . . . . ?
C6 C7 C8 C9 178.1(12) . . . . ?
N1 C8 C9 C14 124.3(11) . . . . ?
C7 C8 C9 C14 -53.3(15) . . . . ?
N1 C8 C9 C10 -60.5(15) . . . . ?
C7 C8 C9 C10 121.9(12) . . . . ?
C14 C9 C10 C11 -2.2(16) . . . . ?
C8 C9 C10 C11 -177.2(10) . . . . ?
C14 C9 C10 C15 -177.5(10) . . . . ?
C8 C9 C10 C15 7.5(16) . . . . ?
C9 C10 C11 C12 1.1(18) . . . . ?
C15 C10 C11 C12 176.5(11) . . . . ?
C10 C11 C12 C13 -1(2) . . . . ?
C11 C12 C13 C14 2(2) . . . . ?
C10 C9 C14 C13 3.4(18) . . . . ?
C8 C9 C14 C13 178.8(11) . . . . ?
C12 C13 C14 C9 -3(2) . . . . ?
Hf1 N2 C15 C10 -2.5(16) . . . . ?
Hf1 N2 C15 C16 174.9(8) . . . . ?
C11 C10 C15 N2 -119.0(12) . . . . ?
C9 C10 C15 N2 56.2(14) . . . . ?
C11 C10 C15 C16 63.4(13) . . . . ?
C9 C10 C15 C16 -121.4(11) . . . . ?
N2 C15 C16 C18 1.2(16) . . . . ?
C10 C15 C16 C18 178.6(10) . . . . ?
N2 C15 C16 C17 -121.6(12) . . . . ?
C10 C15 C16 C17 55.8(13) . . . . ?
Si1 N3 C19 C24 -91.5(10) . . . . ?
Hf1 N3 C19 C24 89.2(10) . . . . ?
Si1 N3 C19 C20 91.2(11) . . . . ?
Hf1 N3 C19 C20 -88.1(10) . . . . ?
C24 C19 C20 C21 3.7(16) . . . . ?
N3 C19 C20 C21 -179.0(10) . . . . ?
C24 C19 C20 C25 -173.3(10) . . . . ?
N3 C19 C20 C25 3.9(16) . . . . ?
C19 C20 C21 C22 -1.3(18) . . . . ?
C25 C20 C21 C22 175.8(11) . . . . ?
C20 C21 C22 C23 -1.2(18) . . . . ?
C21 C22 C23 C24 1.4(17) . . . . ?
C22 C23 C24 C19 0.9(16) . . . . ?
C22 C23 C24 C28 -177.7(10) . . . . ?
C20 C19 C24 C23 -3.5(15) . . . . ?
N3 C19 C24 C23 179.2(9) . . . . ?
C20 C19 C24 C28 175.1(10) . . . . ?
N3 C19 C24 C28 -2.2(15) . . . . ?
C21 C20 C25 C26 -64.1(14) . . . . ?
C19 C20 C25 C26 112.9(12) . . . . ?
C21 C20 C25 C27 59.5(14) . . . . ?
C19 C20 C25 C27 -123.5(12) . . . . ?
C23 C24 C28 C29 -53.8(13) . . . . ?
C19 C24 C28 C29 127.6(11) . . . . ?
C23 C24 C28 C30 70.9(12) . . . . ?
C19 C24 C28 C30 -107.6(11) . . . . ?

_refine_diff_density_max         1.648
_refine_diff_density_min         -2.558
_refine_diff_density_rms         0.141

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_q
_database_code_depnum_ccdc_archive 'CCDC 2301575'
loop_
_audit_author_name
_audit_author_address
'Pavel Kulyabin'
;M V Lomonosov Moscow State University
Russia
;
_audit_update_record             
;
2023-10-16 deposited with the CCDC.	2024-09-10 downloaded from the CCDC.
;
_audit_creation_date             2022-12-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H50 N4 Zr'
_chemical_formula_sum            'C36 H50 N4 Zr'
_chemical_formula_weight         630.02
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 '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                   10.4428(7)
_cell_length_b                   12.0367(10)
_cell_length_c                   15.1051(10)
_cell_angle_alpha                84.604(4)
_cell_angle_beta                 76.557(3)
_cell_angle_gamma                65.977(4)
_cell_volume                     1686.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2705
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      25.30
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.355
_exptl_absorpt_correction_T_max  0.6478
_exptl_absorpt_correction_T_min  0.5611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1114 before and 0.0558 after correction.
The Ratio of minimum to maximum transmission is 0.8662.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.109
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_unetI/netI     0.0928
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13141
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.852
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Quest with Photon III detector'
_diffrn_measurement_method       'phi and omega shutterless scans'
_diffrn_radiation_monochromator  ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5362
_reflns_number_total             6606
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.334
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         6606
_refine_ls_number_restraints     53
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0611
_refine_ls_restrained_S_all      1.058
_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)+(0.0599P)²+1.8009P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1401
_refine_ls_wR_factor_ref         0.1538
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C35-C34 = C35A-C34A = C36A-C34A = C36-C34
 1.51 with sigma of 0.02
 C32-C34 = C34A-C32A
 1.5 with sigma of 0.02
 N4-C32 = N4-C32A
 1.3 with sigma of 0.02
 C33-C32 = C33A-C32A
 1.5 with sigma of 0.02
 H33B-H35A
 2.2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C33) \\sim Ueq, Uanis(C33A) \\sim Ueq, Uanis(C32A) \\sim Ueq, Uanis(C32)
\\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(C35A) \\sim Ueq, Uanis(C35) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C35A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C34A) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(C35A) = Uanis(C35)
Uanis(C33) = Uanis(C33A)
4. Others
 Fixed Sof: C32A(0.5) C34(0.5) H34(0.5) C34A(0.5) H34A(0.5) C35A(0.5)
 H35A(0.5) H35B(0.5) H35C(0.5) C36(0.5) H36A(0.5) H36B(0.5) H36C(0.5) C35(0.5)
 H35D(0.5) H35E(0.5) H35F(0.5) C36A(0.5) H36D(0.5) H36E(0.5) H36F(0.5) C32(0.5)
 C33A(0.5) H33A(0.5) H33B(0.5) H33C(0.5) C33(0.5) H33D(0.5) H33E(0.5) H33F(0.5)
5.a Ternary CH refined with riding coordinates:
 C1(H1), C9(H9), C29(H29), C34(H34), C34A(H34A)
5.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C22(H22), C25(H25), C24(H24), C5(H5), C17(H17), C18(H18), C23(H23),
 C6(H6), C7(H7)
5.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C28(H28A,H28B,H28C), C3(H3A,H3B,
 H3C), C2(H2A,H2B,H2C), C11(H11A,H11B,H11C), C10(H10A,H10B,H10C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C35A(H35A,H35B,H35C), C36(H36A,H36B,H36C),
 C35(H35D,H35E,H35F), C36A(H36D,H36E,H36F), C33A(H33A,H33B,H33C), C33(H33D,H33E,
 H33F)
;
_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
Zr1 Zr 0.44617(4) 0.28067(3) 0.30441(2) 0.01901(13) Uani 1 1 d . . . . .
N2 N 0.3089(3) 0.2328(3) 0.4362(2) 0.0186(7) Uani 1 1 d . . . . .
N1 N 0.2483(3) 0.2957(3) 0.2802(2) 0.0196(7) Uani 1 1 d . . . . .
N4 N 0.4389(4) 0.4475(3) 0.3149(3) 0.0350(9) Uani 1 1 d D . . . .
N3 N 0.5814(4) 0.2091(4) 0.1853(2) 0.0323(9) Uani 1 1 d . . . . .
C21 C 0.5237(4) 0.1464(3) 0.4923(3) 0.0222(8) Uani 1 1 d . . . . .
C13 C 0.1188(4) 0.3217(4) 0.3537(3) 0.0215(8) Uani 1 1 d . . . . .
C20 C 0.3669(4) 0.1800(3) 0.5092(2) 0.0218(8) Uani 1 1 d . . . . .
C16 C 0.1690(4) 0.2632(3) 0.4394(3) 0.0211(8) Uani 1 1 d . . . . .
C19 C 0.2820(5) 0.1599(4) 0.5886(3) 0.0265(9) Uani 1 1 d . . . . .
H19 H 0.322329 0.123221 0.639668 0.032 Uiso 1 1 calc R U . . .
C14 C 0.0106(4) 0.2755(4) 0.3339(3) 0.0272(9) Uani 1 1 d . . . . .
H14A H -0.015720 0.309320 0.276003 0.041 Uiso 1 1 calc R U . . .
H14B H -0.075538 0.301270 0.382976 0.041 Uiso 1 1 calc R U . . .
H14C H 0.054206 0.186475 0.330205 0.041 Uiso 1 1 calc R U . . .
C22 C 0.6017(5) 0.0889(4) 0.5592(3) 0.0258(9) Uani 1 1 d . . . . .
H22 H 0.554969 0.068565 0.616261 0.031 Uiso 1 1 calc R U . . .
C4 C 0.2631(4) 0.1685(4) 0.1560(3) 0.0226(8) Uani 1 1 d . . . . .
C26 C 0.5894(4) 0.1761(4) 0.4063(3) 0.0228(8) Uani 1 1 d . . . . .
C8 C 0.2017(4) 0.3854(4) 0.1298(3) 0.0257(9) Uani 1 1 d . . . . .
C12 C 0.2352(4) 0.2847(4) 0.1887(3) 0.0214(8) Uani 1 1 d . . . . .
C25 C 0.7367(5) 0.1474(4) 0.3931(3) 0.0277(9) Uani 1 1 d . . . . .
H25 H 0.785259 0.166411 0.336232 0.033 Uiso 1 1 calc R U . . .
C15 C 0.0370(5) 0.4603(4) 0.3737(3) 0.0287(9) Uani 1 1 d . . . . .
H15A H 0.103835 0.493616 0.383903 0.043 Uiso 1 1 calc R U . . .
H15B H -0.039870 0.473245 0.428121 0.043 Uiso 1 1 calc R U . . .
H15C H -0.004376 0.501400 0.321656 0.043 Uiso 1 1 calc R U . . .
C24 C 0.8141(5) 0.0926(4) 0.4590(3) 0.0305(10) Uani 1 1 d . . . . .
H24 H 0.913532 0.076048 0.447599 0.037 Uiso 1 1 calc R U . . .
C5 C 0.2565(4) 0.1580(4) 0.0665(3) 0.0272(9) Uani 1 1 d . . . . .
H5 H 0.277356 0.080178 0.043808 0.033 Uiso 1 1 calc R U . . .
C1 C 0.3056(5) 0.0538(4) 0.2136(3) 0.0256(9) Uani 1 1 d . . . . .
H1 H 0.291633 0.078618 0.277676 0.031 Uiso 1 1 calc R U . . .
C17 C 0.0798(5) 0.2453(4) 0.5183(3) 0.0272(9) Uani 1 1 d . . . . .
H17 H -0.019405 0.268182 0.520807 0.033 Uiso 1 1 calc R U . . .
C18 C 0.1377(5) 0.1940(4) 0.5926(3) 0.0300(10) Uani 1 1 d . . . . .
H18 H 0.077830 0.181984 0.647089 0.036 Uiso 1 1 calc R U . . .
C28 C 0.5890(5) 0.2048(4) 0.0246(3) 0.0323(10) Uani 1 1 d . . . . .
H28A H 0.579089 0.133670 0.005459 0.049 Uiso 1 1 calc R U . . .
H28B H 0.650842 0.229916 -0.024926 0.049 Uiso 1 1 calc R U . . .
H28C H 0.494201 0.271657 0.039664 0.049 Uiso 1 1 calc R U . . .
C23 C 0.7470(5) 0.0618(4) 0.5420(3) 0.0293(9) Uani 1 1 d . . . . .
H23 H 0.800750 0.022124 0.586921 0.035 Uiso 1 1 calc R U . . .
C6 C 0.2204(5) 0.2576(4) 0.0099(3) 0.0330(10) Uani 1 1 d . . . . .
H6 H 0.214490 0.248762 -0.050662 0.040 Uiso 1 1 calc R U . . .
C7 C 0.1932(5) 0.3697(4) 0.0419(3) 0.0322(10) Uani 1 1 d . . . . .
H7 H 0.167771 0.438356 0.002936 0.039 Uiso 1 1 calc R U . . .
C3 C 0.2135(5) -0.0178(4) 0.2140(3) 0.0353(11) Uani 1 1 d . . . . .
H3A H 0.112213 0.034202 0.236698 0.053 Uiso 1 1 calc R U . . .
H3B H 0.242322 -0.089013 0.253664 0.053 Uiso 1 1 calc R U . . .
H3C H 0.226856 -0.044577 0.151996 0.053 Uiso 1 1 calc R U . . .
C2 C 0.4649(5) -0.0288(4) 0.1806(3) 0.0332(10) Uani 1 1 d . . . . .
H2A H 0.482124 -0.051267 0.116896 0.050 Uiso 1 1 calc R U . . .
H2B H 0.489700 -0.102414 0.218085 0.050 Uiso 1 1 calc R U . . .
H2C H 0.524269 0.014765 0.185773 0.050 Uiso 1 1 calc R U . . .
C27 C 0.6543(5) 0.1731(4) 0.1064(3) 0.0314(10) Uani 1 1 d . . . . .
C9 C 0.1850(5) 0.5098(4) 0.1565(3) 0.0346(10) Uani 1 1 d . . . . .
H9 H 0.190531 0.506140 0.221941 0.042 Uiso 1 1 calc R U . . .
C11 C 0.3070(6) 0.5420(5) 0.1009(4) 0.0491(14) Uani 1 1 d . . . . .
H11A H 0.399077 0.479332 0.109640 0.074 Uiso 1 1 calc R U . . .
H11B H 0.296682 0.620847 0.121031 0.074 Uiso 1 1 calc R U . . .
H11C H 0.303793 0.546550 0.036283 0.074 Uiso 1 1 calc R U . . .
C10 C 0.0397(6) 0.6082(5) 0.1470(4) 0.0529(14) Uani 1 1 d . . . . .
H10A H 0.034212 0.617742 0.082636 0.079 Uiso 1 1 calc R U . . .
H10B H 0.028851 0.685391 0.170544 0.079 Uiso 1 1 calc R U . . .
H10C H -0.037128 0.584664 0.181630 0.079 Uiso 1 1 calc R U . . .
C30 C 0.8515(6) -0.0111(5) 0.1542(4) 0.0577(16) Uani 1 1 d . . . . .
H30A H 0.822536 0.020239 0.216517 0.086 Uiso 1 1 calc R U . . .
H30B H 0.955249 -0.059589 0.139952 0.086 Uiso 1 1 calc R U . . .
H30C H 0.800733 -0.062139 0.148888 0.086 Uiso 1 1 calc R U . . .
C29 C 0.8150(5) 0.0933(6) 0.0890(3) 0.0581(17) Uani 1 1 d . . . . .
H29 H 0.845052 0.059186 0.026038 0.070 Uiso 1 1 calc R U . . .
C32A C 0.4355(11) 0.5457(8) 0.3511(7) 0.033(2) Uani 0.5 1 d D U P A 2
C31 C 0.8924(6) 0.1737(7) 0.0922(5) 0.085(3) Uani 1 1 d . . . . .
H31A H 0.871712 0.236632 0.045268 0.128 Uiso 1 1 calc R U . . .
H31B H 0.995953 0.124753 0.081305 0.128 Uiso 1 1 calc R U . . .
H31C H 0.859993 0.212253 0.152260 0.128 Uiso 1 1 calc R U . . .
C34 C 0.5611(18) 0.5833(15) 0.2431(9) 0.053(4) Uani 0.5 1 d D . P A 1
H34 H 0.509577 0.648050 0.202288 0.064 Uiso 0.5 1 calc R U P A 1
C34A C 0.5319(13) 0.6066(12) 0.3000(9) 0.052(3) Uani 0.5 1 d D U P A 2
H34A H 0.476046 0.696355 0.307907 0.063 Uiso 0.5 1 calc R U P A 2
C35A C 0.6538(18) 0.5696(16) 0.3539(11) 0.084(3) Uani 0.5 1 d D U P A 2
H35A H 0.620741 0.544688 0.415639 0.127 Uiso 0.5 1 calc DR U P A 2
H35B H 0.678607 0.639178 0.357180 0.127 Uiso 0.5 1 calc R U P A 2
H35C H 0.738532 0.501843 0.322857 0.127 Uiso 0.5 1 calc R U P A 2
C36 C 0.6748(16) 0.4760(16) 0.1886(9) 0.079(5) Uani 0.5 1 d D . P A 1
H36A H 0.753647 0.497882 0.155223 0.118 Uiso 0.5 1 calc R U P A 1
H36B H 0.633695 0.451981 0.145443 0.118 Uiso 0.5 1 calc R U P A 1
H36C H 0.711367 0.407951 0.229686 0.118 Uiso 0.5 1 calc R U P A 1
C35 C 0.6398(17) 0.6293(15) 0.2943(10) 0.084(3) Uani 0.5 1 d D U P A 1
H35D H 0.663166 0.576667 0.346867 0.127 Uiso 0.5 1 calc R U P A 1
H35E H 0.578322 0.712655 0.315263 0.127 Uiso 0.5 1 calc R U P A 1
H35F H 0.728485 0.628015 0.253701 0.127 Uiso 0.5 1 calc R U P A 1
C36A C 0.568(3) 0.581(2) 0.2019(11) 0.077(6) Uani 0.5 1 d D . P A 2
H36D H 0.594190 0.494689 0.192519 0.115 Uiso 0.5 1 calc R U P A 2
H36E H 0.648972 0.602725 0.172496 0.115 Uiso 0.5 1 calc R U P A 2
H36F H 0.484779 0.629755 0.175418 0.115 Uiso 0.5 1 calc R U P A 2
C32 C 0.4583(12) 0.5437(9) 0.3105(7) 0.037(2) Uani 0.5 1 d D U P A 1
C33A C 0.363(2) 0.5880(17) 0.4535(10) 0.100(4) Uani 0.5 1 d D U P A 2
H33A H 0.258548 0.621515 0.461466 0.151 Uiso 0.5 1 calc R U P A 2
H33B H 0.392601 0.650467 0.468165 0.151 Uiso 0.5 1 calc DR U P A 2
H33C H 0.393727 0.518099 0.494026 0.151 Uiso 0.5 1 calc R U P A 2
C33 C 0.3400(18) 0.6386(16) 0.3870(11) 0.100(4) Uani 0.5 1 d D U P A 1
H33D H 0.332758 0.596878 0.445688 0.151 Uiso 0.5 1 calc R U P A 1
H33E H 0.246736 0.671261 0.369603 0.151 Uiso 0.5 1 calc R U P A 1
H33F H 0.368734 0.705381 0.392114 0.151 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
Zr1 N2 2.341(3) . ?
Zr1 N1 2.114(3) . ?
Zr1 N4 1.999(3) . ?
Zr1 N3 2.023(4) . ?
Zr1 C26 2.316(4) . ?
N2 C20 1.360(5) . ?
N2 C16 1.345(5) . ?
N1 C13 1.477(5) . ?
N1 C12 1.445(5) . ?
N4 C32A 1.333(10) . ?
N4 C32 1.247(10) . ?
N3 C27 1.262(5) . ?
C21 C20 1.482(6) . ?
C21 C22 1.398(5) . ?
C21 C26 1.409(5) . ?
C13 C16 1.513(5) . ?
C13 C14 1.542(5) . ?
C13 C15 1.556(5) . ?
C20 C19 1.382(5) . ?
C16 C17 1.390(5) . ?
C19 H19 0.9500 . ?
C19 C18 1.379(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C23 1.380(6) . ?
C4 C12 1.419(5) . ?
C4 C5 1.390(5) . ?
C4 C1 1.521(5) . ?
C26 C25 1.401(6) . ?
C8 C12 1.407(5) . ?
C8 C7 1.386(6) . ?
C8 C9 1.517(6) . ?
C25 H25 0.9500 . ?
C25 C24 1.377(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C23 1.383(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.379(6) . ?
C1 H1 1.0000 . ?
C1 C3 1.530(6) . ?
C1 C2 1.538(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.373(6) . ?
C18 H18 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 C27 1.493(6) . ?
C23 H23 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.372(6) . ?
C7 H7 0.9500 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C27 C29 1.529(7) . ?
C9 H9 1.0000 . ?
C9 C11 1.524(7) . ?
C9 C10 1.527(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 C29 1.499(8) . ?
C29 H29 1.0000 . ?
C29 C31 1.503(9) . ?
C32A C34A 1.510(13) . ?
C32A C33A 1.585(14) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C34 H34 1.0000 . ?
C34 C36 1.501(16) . ?
C34 C35 1.524(15) . ?
C34 C32 1.495(15) . ?
C34A H34A 1.0000 . ?
C34A C35A 1.560(14) . ?
C34A C36A 1.469(14) . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C35 H35D 0.9800 . ?
C35 H35E 0.9800 . ?
C35 H35F 0.9800 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C32 C33 1.613(14) . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C33 H33D 0.9800 . ?
C33 H33E 0.9800 . ?
C33 H33F 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 Zr1 N2 69.58(11) . . ?
N1 Zr1 C26 135.78(13) . . ?
N4 Zr1 N2 110.08(14) . . ?
N4 Zr1 N1 108.88(14) . . ?
N4 Zr1 N3 107.41(16) . . ?
N4 Zr1 C26 100.41(14) . . ?
N3 Zr1 N2 142.36(13) . . ?
N3 Zr1 N1 101.39(12) . . ?
N3 Zr1 C26 100.51(14) . . ?
C26 Zr1 N2 69.59(12) . . ?
C20 N2 Zr1 121.3(3) . . ?
C16 N2 Zr1 118.1(2) . . ?
C16 N2 C20 120.5(3) . . ?
C13 N1 Zr1 122.4(2) . . ?
C12 N1 Zr1 119.9(2) . . ?
C12 N1 C13 117.6(3) . . ?
C32A N4 Zr1 160.3(5) . . ?
C32 N4 Zr1 168.4(6) . . ?
C27 N3 Zr1 173.3(3) . . ?
C22 C21 C20 121.3(4) . . ?
C22 C21 C26 122.0(4) . . ?
C26 C21 C20 116.8(3) . . ?
N1 C13 C16 107.1(3) . . ?
N1 C13 C14 113.9(3) . . ?
N1 C13 C15 111.8(3) . . ?
C16 C13 C14 110.2(3) . . ?
C16 C13 C15 106.5(3) . . ?
C14 C13 C15 107.2(3) . . ?
N2 C20 C21 113.4(3) . . ?
N2 C20 C19 120.5(4) . . ?
C19 C20 C21 126.1(4) . . ?
N2 C16 C13 114.9(3) . . ?
N2 C16 C17 120.7(4) . . ?
C17 C16 C13 124.4(4) . . ?
C20 C19 H19 120.6 . . ?
C18 C19 C20 118.9(4) . . ?
C18 C19 H19 120.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.7(4) . . ?
C23 C22 H22 120.2 . . ?
C12 C4 C1 122.9(3) . . ?
C5 C4 C12 118.7(4) . . ?
C5 C4 C1 118.4(4) . . ?
C21 C26 Zr1 118.5(3) . . ?
C25 C26 Zr1 125.5(3) . . ?
C25 C26 C21 115.8(4) . . ?
C12 C8 C9 122.4(4) . . ?
C7 C8 C12 119.4(4) . . ?
C7 C8 C9 118.1(4) . . ?
C4 C12 N1 119.2(3) . . ?
C8 C12 N1 121.5(4) . . ?
C8 C12 C4 119.2(4) . . ?
C26 C25 H25 118.6 . . ?
C24 C25 C26 122.8(4) . . ?
C24 C25 H25 118.6 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C25 C24 H24 120.0 . . ?
C25 C24 C23 120.0(4) . . ?
C23 C24 H24 120.0 . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.7(4) . . ?
C6 C5 H5 119.2 . . ?
C4 C1 H1 108.0 . . ?
C4 C1 C3 112.5(3) . . ?
C4 C1 C2 110.8(3) . . ?
C3 C1 H1 108.0 . . ?
C3 C1 C2 109.6(4) . . ?
C2 C1 H1 108.0 . . ?
C16 C17 H17 120.6 . . ?
C18 C17 C16 118.8(4) . . ?
C18 C17 H17 120.6 . . ?
C19 C18 H18 119.7 . . ?
C17 C18 C19 120.6(4) . . ?
C17 C18 H18 119.7 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
C22 C23 C24 119.8(4) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C5 C6 H6 120.3 . . ?
C7 C6 C5 119.3(4) . . ?
C7 C6 H6 120.3 . . ?
C8 C7 H7 119.2 . . ?
C6 C7 C8 121.6(4) . . ?
C6 C7 H7 119.2 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N3 C27 C28 122.2(4) . . ?
N3 C27 C29 122.0(4) . . ?
C28 C27 C29 115.9(4) . . ?
C8 C9 H9 107.8 . . ?
C8 C9 C11 110.8(4) . . ?
C8 C9 C10 111.8(4) . . ?
C11 C9 H9 107.8 . . ?
C11 C9 C10 110.7(4) . . ?
C10 C9 H9 107.8 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
C27 C29 H29 108.1 . . ?
C30 C29 C27 112.6(4) . . ?
C30 C29 H29 108.1 . . ?
C30 C29 C31 112.1(5) . . ?
C31 C29 C27 107.7(5) . . ?
C31 C29 H29 108.1 . . ?
N4 C32A C34A 118.8(9) . . ?
N4 C32A C33A 124.3(10) . . ?
C34A C32A C33A 115.5(10) . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C36 C34 H34 110.7 . . ?
C36 C34 C35 105.7(13) . . ?
C35 C34 H34 110.7 . . ?
C32 C34 H34 110.7 . . ?
C32 C34 C36 109.8(12) . . ?
C32 C34 C35 109.0(11) . . ?
C32A C34A H34A 107.0 . . ?
C32A C34A C35A 104.1(10) . . ?
C35A C34A H34A 107.0 . . ?
C36A C34A C32A 110.9(13) . . ?
C36A C34A H34A 107.0 . . ?
C36A C34A C35A 120.0(15) . . ?
C34A C35A H35A 109.5 . . ?
C34A C35A H35B 109.5 . . ?
C34A C35A H35C 109.5 . . ?
H35A C35A H35B 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C35 H35D 109.5 . . ?
C34 C35 H35E 109.5 . . ?
C34 C35 H35F 109.5 . . ?
H35D C35 H35E 109.5 . . ?
H35D C35 H35F 109.5 . . ?
H35E C35 H35F 109.5 . . ?
C34A C36A H36D 109.5 . . ?
C34A C36A H36E 109.5 . . ?
C34A C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
N4 C32 C34 130.3(10) . . ?
N4 C32 C33 110.4(10) . . ?
C34 C32 C33 119.1(11) . . ?
C32A C33A H33A 109.5 . . ?
C32A C33A H33B 109.5 . . ?
C32A C33A H33C 109.5 . . ?
H33A C33A H33B 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C32 C33 H33D 109.5 . . ?
C32 C33 H33E 109.5 . . ?
C32 C33 H33F 109.5 . . ?
H33D C33 H33E 109.5 . . ?
H33D C33 H33F 109.5 . . ?
H33E C33 H33F 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
Zr1 N2 C20 C21 -5.7(4) . . . . ?
Zr1 N2 C20 C19 175.6(3) . . . . ?
Zr1 N2 C16 C13 2.2(4) . . . . ?
Zr1 N2 C16 C17 -175.2(3) . . . . ?
Zr1 N1 C13 C16 -32.6(4) . . . . ?
Zr1 N1 C13 C14 -154.7(3) . . . . ?
Zr1 N1 C13 C15 83.6(4) . . . . ?
Zr1 N1 C12 C4 91.1(4) . . . . ?
Zr1 N1 C12 C8 -85.9(4) . . . . ?
Zr1 N4 C32A C34A 134.2(13) . . . . ?
Zr1 N4 C32A C33A -32(2) . . . . ?
Zr1 N4 C32 C34 16(4) . . . . ?
Zr1 N4 C32 C33 -170(2) . . . . ?
Zr1 C26 C25 C24 175.2(3) . . . . ?
N2 C20 C19 C18 0.2(6) . . . . ?
N2 C16 C17 C18 -1.2(6) . . . . ?
N1 C13 C16 N2 16.7(4) . . . . ?
N1 C13 C16 C17 -166.0(4) . . . . ?
N4 C32A C34A C35A -105.5(12) . . . . ?
N4 C32A C34A C36A 24.9(18) . . . . ?
N3 C27 C29 C30 46.9(7) . . . . ?
N3 C27 C29 C31 -77.3(6) . . . . ?
C21 C20 C19 C18 -178.4(4) . . . . ?
C21 C22 C23 C24 0.5(6) . . . . ?
C21 C26 C25 C24 0.5(6) . . . . ?
C13 N1 C12 C4 -91.0(4) . . . . ?
C13 N1 C12 C8 92.0(4) . . . . ?
C13 C16 C17 C18 -178.3(4) . . . . ?
C20 N2 C16 C13 179.8(3) . . . . ?
C20 N2 C16 C17 2.4(5) . . . . ?
C20 C21 C22 C23 -178.3(4) . . . . ?
C20 C21 C26 Zr1 2.8(5) . . . . ?
C20 C21 C26 C25 177.9(3) . . . . ?
C20 C19 C18 C17 1.0(6) . . . . ?
C16 N2 C20 C21 176.8(3) . . . . ?
C16 N2 C20 C19 -1.9(5) . . . . ?
C16 C17 C18 C19 -0.6(6) . . . . ?
C14 C13 C16 N2 141.0(3) . . . . ?
C14 C13 C16 C17 -41.7(5) . . . . ?
C22 C21 C20 N2 -178.7(3) . . . . ?
C22 C21 C20 C19 -0.1(6) . . . . ?
C22 C21 C26 Zr1 -176.7(3) . . . . ?
C22 C21 C26 C25 -1.7(6) . . . . ?
C4 C5 C6 C7 1.4(7) . . . . ?
C26 C21 C20 N2 1.8(5) . . . . ?
C26 C21 C20 C19 -179.6(4) . . . . ?
C26 C21 C22 C23 1.2(6) . . . . ?
C26 C25 C24 C23 1.1(7) . . . . ?
C12 N1 C13 C16 149.5(3) . . . . ?
C12 N1 C13 C14 27.4(5) . . . . ?
C12 N1 C13 C15 -94.3(4) . . . . ?
C12 C4 C5 C6 -1.5(6) . . . . ?
C12 C4 C1 C3 129.2(4) . . . . ?
C12 C4 C1 C2 -107.8(4) . . . . ?
C12 C8 C7 C6 -1.9(6) . . . . ?
C12 C8 C9 C11 111.3(5) . . . . ?
C12 C8 C9 C10 -124.7(4) . . . . ?
C25 C24 C23 C22 -1.7(6) . . . . ?
C15 C13 C16 N2 -103.0(4) . . . . ?
C15 C13 C16 C17 74.3(5) . . . . ?
C5 C4 C12 N1 -177.1(3) . . . . ?
C5 C4 C12 C8 0.0(6) . . . . ?
C5 C4 C1 C3 -53.1(5) . . . . ?
C5 C4 C1 C2 69.9(5) . . . . ?
C5 C6 C7 C8 0.4(7) . . . . ?
C1 C4 C12 N1 0.5(6) . . . . ?
C1 C4 C12 C8 177.6(4) . . . . ?
C1 C4 C5 C6 -179.3(4) . . . . ?
C28 C27 C29 C30 -132.6(5) . . . . ?
C28 C27 C29 C31 103.2(5) . . . . ?
C7 C8 C12 N1 178.7(4) . . . . ?
C7 C8 C12 C4 1.7(6) . . . . ?
C7 C8 C9 C11 -64.2(5) . . . . ?
C7 C8 C9 C10 59.8(5) . . . . ?
C9 C8 C12 N1 3.2(6) . . . . ?
C9 C8 C12 C4 -173.8(4) . . . . ?
C9 C8 C7 C6 173.8(4) . . . . ?
C36 C34 C32 N4 -15.2(19) . . . . ?
C36 C34 C32 C33 171.1(13) . . . . ?
C35 C34 C32 N4 -130.6(14) . . . . ?
C35 C34 C32 C33 55.7(18) . . . . ?
C33A C32A C34A C35A 61.8(14) . . . . ?
C33A C32A C34A C36A -167.8(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_qq
_database_code_depnum_ccdc_archive 'CCDC 2301580'
loop_
_audit_author_name
_audit_author_address
'Pavel Kulyabin'
;M V Lomonosov Moscow State University
Russia
;
_audit_update_record             
;
2023-10-16 deposited with the CCDC.	2024-09-10 downloaded from the CCDC.
;
_audit_creation_date             2022-12-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H50 Hf N4 Si'
_chemical_formula_sum            'C35 H50 Hf N4 Si'
_chemical_formula_weight         733.37
_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   16.1939(14)
_cell_length_b                   15.9751(10)
_cell_length_c                   27.1492(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7023.5(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4274
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      25.29
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.032
_exptl_absorpt_correction_T_max  0.8622
_exptl_absorpt_correction_T_min  0.7189
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1249 before and 0.0846 after correction.
The Ratio of minimum to maximum transmission is 0.8338.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2992
_exptl_crystal_size_max          0.146
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.122
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1257
_diffrn_reflns_av_unetI/netI     0.0707
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            67522
_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         28.999
_diffrn_reflns_theta_min         1.941
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest with Photon III detector'
_diffrn_measurement_method       'phi and omega shutterless scans'
_diffrn_radiation_monochromator  ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6657
_reflns_number_total             9319
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.902
_refine_diff_density_min         -1.151
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         9319
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0431
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0234P)²+5.7337P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0978
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C26(H26), C1(H1), C18(H18), C32(H32)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C12(H12), C24(H24), C13(H13), C22(H22), C9(H9), C7(H7), C23(H23),
 C8(H8), C6(H6)
2.c Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C31(H31A,H31B,H31C), C28(H28A,H28B,H28C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C), C3(H3A,H3B,H3C), C20(H20A,H20B,H20C), C2(H2A,H2B,
 H2C), C27(H27A,H27B,H27C), C19(H19A,H19B,H19C), C34(H34A,H34B,H34C), C33(H33A,
 H33B,H33C)
;
_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 0.56443(2) 0.71747(2) 0.37783(2) 0.01478(6) Uani 1 1 d . . . . .
Si1 Si 0.61369(8) 0.88310(8) 0.44505(4) 0.0176(3) Uani 1 1 d . . . . .
N3 N 0.5356(2) 0.8203(2) 0.42261(13) 0.0155(8) Uani 1 1 d . . . . .
N4 N 0.4564(2) 0.6587(2) 0.36993(14) 0.0221(8) Uani 1 1 d . . . . .
N2 N 0.6960(2) 0.7871(2) 0.37517(12) 0.0156(7) Uani 1 1 d . . . . .
N1 N 0.5818(2) 0.7371(3) 0.30382(14) 0.0218(9) Uani 1 1 d . . . . .
C29 C 0.4521(3) 0.8360(3) 0.43567(16) 0.0178(9) Uani 1 1 d . . . . .
C15 C 0.7016(3) 0.8599(3) 0.40130(16) 0.0175(9) Uani 1 1 d . . . . .
C25 C 0.4031(3) 0.8894(3) 0.40585(17) 0.0197(10) Uani 1 1 d . . . . .
C4 C 0.6294(3) 0.7088(3) 0.27071(16) 0.0162(9) Uani 1 1 d . . . . .
C11 C 0.7580(3) 0.7656(3) 0.34411(16) 0.0180(9) Uani 1 1 d . . . . .
C30 C 0.3920(3) 0.6164(3) 0.36329(17) 0.0214(10) Uani 1 1 d . . . . .
C10 C 0.7589(3) 0.6810(3) 0.32001(15) 0.0188(9) Uani 1 1 d . . . . .
C14 C 0.7697(3) 0.9122(3) 0.39561(18) 0.0237(10) Uani 1 1 d . . . . .
H14 H 0.773713 0.961937 0.414679 0.028 Uiso 1 1 calc R U . . .
C5 C 0.7027(3) 0.6554(3) 0.28454(16) 0.0202(10) Uani 1 1 d . . . . .
C26 C 0.4376(3) 0.9288(3) 0.35902(17) 0.0217(10) Uani 1 1 d . . . . .
H26 H 0.498715 0.920150 0.358793 0.026 Uiso 1 1 calc R U . . .
C21 C 0.4155(3) 0.7961(3) 0.47682(16) 0.0206(10) Uani 1 1 d . . . . .
C12 C 0.8261(3) 0.8180(3) 0.33705(17) 0.0217(10) Uani 1 1 d . . . . .
H12 H 0.868708 0.802355 0.314798 0.026 Uiso 1 1 calc R U . . .
C35 C 0.6333(3) 0.6179(3) 0.41960(19) 0.0286(11) Uani 1 1 d . . . . .
H35A H 0.593819 0.581832 0.436850 0.043 Uiso 1 1 calc R U . . .
H35B H 0.670217 0.644328 0.443610 0.043 Uiso 1 1 calc R U . . .
H35C H 0.665877 0.584199 0.396535 0.043 Uiso 1 1 calc R U . . .
C1 C 0.6193(3) 0.7289(3) 0.21582(16) 0.0202(10) Uani 1 1 d . . . . .
H1 H 0.634900 0.677883 0.196569 0.024 Uiso 1 1 calc R U . . .
C24 C 0.3209(3) 0.9027(3) 0.41862(18) 0.0269(11) Uani 1 1 d . . . . .
H24 H 0.288255 0.938933 0.398861 0.032 Uiso 1 1 calc R U . . .
C13 C 0.8312(3) 0.8927(3) 0.36267(18) 0.0254(11) Uani 1 1 d . . . . .
H13 H 0.876310 0.929771 0.357581 0.030 Uiso 1 1 calc R U . . .
C22 C 0.3322(3) 0.8122(3) 0.48718(18) 0.0273(11) Uani 1 1 d . . . . .
H22 H 0.307367 0.785438 0.514710 0.033 Uiso 1 1 calc R U . . .
C9 C 0.8252(3) 0.6280(3) 0.33194(17) 0.0249(11) Uani 1 1 d . . . . .
H9 H 0.865735 0.646607 0.354727 0.030 Uiso 1 1 calc R U . . .
C7 C 0.7747(3) 0.5235(3) 0.27710(17) 0.0258(11) Uani 1 1 d . . . . .
H7 H 0.778794 0.469160 0.263069 0.031 Uiso 1 1 calc R U . . .
C31 C 0.3070(3) 0.6492(3) 0.3746(2) 0.0343(12) Uani 1 1 d . . . . .
H31A H 0.311341 0.706068 0.387917 0.051 Uiso 1 1 calc R U . . .
H31B H 0.280367 0.612797 0.398929 0.051 Uiso 1 1 calc R U . . .
H31C H 0.273995 0.650165 0.344370 0.051 Uiso 1 1 calc R U . . .
C23 C 0.2854(3) 0.8649(3) 0.45914(19) 0.0303(12) Uani 1 1 d . . . . .
H23 H 0.229335 0.875334 0.467358 0.036 Uiso 1 1 calc R U . . .
C18 C 0.4628(3) 0.7340(3) 0.50783(16) 0.0251(11) Uani 1 1 d . . . . .
H18 H 0.521355 0.733754 0.496091 0.030 Uiso 1 1 calc R U . . .
C8 C 0.8325(3) 0.5496(3) 0.31124(18) 0.0288(12) Uani 1 1 d . . . . .
H8 H 0.876784 0.513902 0.320365 0.035 Uiso 1 1 calc R U . . .
C28 C 0.4016(3) 0.8864(3) 0.31319(18) 0.0306(12) Uani 1 1 d . . . . .
H28A H 0.341428 0.892978 0.313046 0.046 Uiso 1 1 calc R U . . .
H28B H 0.415482 0.826652 0.313618 0.046 Uiso 1 1 calc R U . . .
H28C H 0.424856 0.912309 0.283569 0.046 Uiso 1 1 calc R U . . .
C16 C 0.6508(3) 0.8576(3) 0.50844(17) 0.0305(12) Uani 1 1 d . . . . .
H16A H 0.606850 0.869182 0.532282 0.046 Uiso 1 1 calc R U . . .
H16B H 0.699244 0.891902 0.516198 0.046 Uiso 1 1 calc R U . . .
H16C H 0.665828 0.798199 0.510091 0.046 Uiso 1 1 calc R U . . .
C6 C 0.7116(3) 0.5756(3) 0.26339(17) 0.0257(11) Uani 1 1 d . . . . .
H6 H 0.673145 0.557460 0.239200 0.031 Uiso 1 1 calc R U . . .
C32 C 0.3967(3) 0.5252(3) 0.34566(19) 0.0284(12) Uani 1 1 d . . . . .
H32 H 0.341828 0.508855 0.331769 0.034 Uiso 1 1 calc R U . . .
C17 C 0.5903(3) 0.9964(3) 0.44424(18) 0.0260(11) Uani 1 1 d . . . . .
H17A H 0.584442 1.015393 0.410092 0.039 Uiso 1 1 calc R U . . .
H17B H 0.635399 1.027217 0.460116 0.039 Uiso 1 1 calc R U . . .
H17C H 0.538714 1.006770 0.462101 0.039 Uiso 1 1 calc R U . . .
C3 C 0.6804(3) 0.7986(3) 0.20298(19) 0.0324(12) Uani 1 1 d . . . . .
H3A H 0.682080 0.806175 0.167174 0.049 Uiso 1 1 calc R U . . .
H3B H 0.735551 0.783419 0.214904 0.049 Uiso 1 1 calc R U . . .
H3C H 0.662785 0.850903 0.218647 0.049 Uiso 1 1 calc R U . . .
C20 C 0.4290(4) 0.6453(3) 0.50223(18) 0.0353(13) Uani 1 1 d . . . . .
H20A H 0.371706 0.643572 0.513880 0.053 Uiso 1 1 calc R U . . .
H20B H 0.462559 0.606486 0.521730 0.053 Uiso 1 1 calc R U . . .
H20C H 0.430867 0.628833 0.467468 0.053 Uiso 1 1 calc R U . . .
C2 C 0.5309(3) 0.7507(3) 0.20356(17) 0.0287(12) Uani 1 1 d . . . . .
H2A H 0.513718 0.799397 0.222938 0.043 Uiso 1 1 calc R U . . .
H2B H 0.495115 0.702987 0.211394 0.043 Uiso 1 1 calc R U . . .
H2C H 0.526415 0.763699 0.168384 0.043 Uiso 1 1 calc R U . . .
C27 C 0.4207(3) 1.0235(3) 0.35691(19) 0.0303(12) Uani 1 1 d . . . . .
H27A H 0.450517 1.047900 0.328989 0.045 Uiso 1 1 calc R U . . .
H27B H 0.439509 1.049661 0.387559 0.045 Uiso 1 1 calc R U . . .
H27C H 0.361329 1.033127 0.352841 0.045 Uiso 1 1 calc R U . . .
C19 C 0.4632(4) 0.7588(3) 0.56247(18) 0.0368(14) Uani 1 1 d . . . . .
H19A H 0.482355 0.816728 0.565765 0.055 Uiso 1 1 calc R U . . .
H19B H 0.500215 0.721536 0.580721 0.055 Uiso 1 1 calc R U . . .
H19C H 0.407112 0.754062 0.575798 0.055 Uiso 1 1 calc R U . . .
C34 C 0.4618(4) 0.5156(4) 0.3056(2) 0.0419(15) Uani 1 1 d . . . . .
H34A H 0.449096 0.553546 0.278265 0.063 Uiso 1 1 calc R U . . .
H34B H 0.462003 0.457725 0.293637 0.063 Uiso 1 1 calc R U . . .
H34C H 0.516269 0.529398 0.319098 0.063 Uiso 1 1 calc R U . . .
C33 C 0.4152(4) 0.4698(3) 0.3895(2) 0.0448(16) Uani 1 1 d . . . . .
H33A H 0.469615 0.484024 0.402869 0.067 Uiso 1 1 calc R U . . .
H33B H 0.414760 0.411045 0.379205 0.067 Uiso 1 1 calc R U . . .
H33C H 0.373032 0.478572 0.414930 0.067 Uiso 1 1 calc R U . . .


_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 N3 2.097(3) . ?
Hf1 N4 1.997(4) . ?
Hf1 N2 2.404(4) . ?
Hf1 N1 2.053(4) . ?
Hf1 C35 2.249(5) . ?
Si1 N3 1.724(4) . ?
Si1 C15 1.891(5) . ?
Si1 C16 1.868(5) . ?
Si1 C17 1.850(5) . ?
N3 C29 1.421(6) . ?
N4 C30 1.257(6) . ?
N2 C15 1.364(5) . ?
N2 C11 1.356(6) . ?
N1 C4 1.267(6) . ?
C29 C25 1.418(6) . ?
C29 C21 1.416(6) . ?
C15 C14 1.394(6) . ?
C25 C26 1.524(6) . ?
C25 C24 1.392(7) . ?
C4 C5 1.510(6) . ?
C4 C1 1.533(6) . ?
C11 C10 1.501(6) . ?
C11 C12 1.398(6) . ?
C30 C31 1.504(7) . ?
C30 C32 1.536(7) . ?
C10 C5 1.387(6) . ?
C10 C9 1.404(6) . ?
C14 H14 0.9500 . ?
C14 C13 1.374(7) . ?
C5 C6 1.406(6) . ?
C26 H26 1.0000 . ?
C26 C28 1.532(6) . ?
C26 C27 1.538(6) . ?
C21 C22 1.402(7) . ?
C21 C18 1.511(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.384(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C1 H1 1.0000 . ?
C1 C3 1.530(7) . ?
C1 C2 1.512(7) . ?
C24 H24 0.9500 . ?
C24 C23 1.381(7) . ?
C13 H13 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.364(7) . ?
C9 H9 0.9500 . ?
C9 C8 1.378(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.382(7) . ?
C7 C6 1.370(7) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C23 H23 0.9500 . ?
C18 H18 1.0000 . ?
C18 C20 1.527(7) . ?
C18 C19 1.536(6) . ?
C8 H8 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C6 H6 0.9500 . ?
C32 H32 1.0000 . ?
C32 C34 1.522(7) . ?
C32 C33 1.513(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 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
N3 Hf1 N2 81.47(13) . . ?
N3 Hf1 C35 111.85(16) . . ?
N4 Hf1 N3 103.63(16) . . ?
N4 Hf1 N2 172.09(13) . . ?
N4 Hf1 N1 94.97(15) . . ?
N4 Hf1 C35 98.99(17) . . ?
N1 Hf1 N3 118.58(15) . . ?
N1 Hf1 N2 77.21(14) . . ?
N1 Hf1 C35 122.24(17) . . ?
C35 Hf1 N2 84.44(16) . . ?
N3 Si1 C15 102.46(19) . . ?
N3 Si1 C16 115.7(2) . . ?
N3 Si1 C17 114.5(2) . . ?
C16 Si1 C15 107.1(2) . . ?
C17 Si1 C15 109.8(2) . . ?
C17 Si1 C16 106.9(2) . . ?
Si1 N3 Hf1 119.8(2) . . ?
C29 N3 Hf1 119.6(3) . . ?
C29 N3 Si1 120.5(3) . . ?
C30 N4 Hf1 174.8(4) . . ?
C15 N2 Hf1 115.9(3) . . ?
C11 N2 Hf1 123.9(3) . . ?
C11 N2 C15 119.3(4) . . ?
C4 N1 Hf1 136.3(3) . . ?
C25 C29 N3 119.7(4) . . ?
C21 C29 N3 121.1(4) . . ?
C21 C29 C25 119.1(4) . . ?
N2 C15 Si1 116.4(3) . . ?
N2 C15 C14 120.4(4) . . ?
C14 C15 Si1 123.2(3) . . ?
C29 C25 C26 121.3(4) . . ?
C24 C25 C29 119.0(4) . . ?
C24 C25 C26 119.6(4) . . ?
N1 C4 C5 120.2(4) . . ?
N1 C4 C1 123.4(4) . . ?
C5 C4 C1 116.3(4) . . ?
N2 C11 C10 120.4(4) . . ?
N2 C11 C12 121.2(4) . . ?
C12 C11 C10 118.1(4) . . ?
N4 C30 C31 122.8(4) . . ?
N4 C30 C32 120.9(5) . . ?
C31 C30 C32 116.1(4) . . ?
C5 C10 C11 124.2(4) . . ?
C5 C10 C9 118.9(4) . . ?
C9 C10 C11 116.7(4) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 C15 120.6(4) . . ?
C13 C14 H14 119.7 . . ?
C10 C5 C4 121.5(4) . . ?
C10 C5 C6 119.0(4) . . ?
C6 C5 C4 119.4(4) . . ?
C25 C26 H26 108.1 . . ?
C25 C26 C28 110.9(4) . . ?
C25 C26 C27 111.9(4) . . ?
C28 C26 H26 108.1 . . ?
C28 C26 C27 109.7(4) . . ?
C27 C26 H26 108.1 . . ?
C29 C21 C18 121.5(4) . . ?
C22 C21 C29 118.6(4) . . ?
C22 C21 C18 119.8(4) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.6(4) . . ?
C13 C12 H12 120.2 . . ?
Hf1 C35 H35A 109.5 . . ?
Hf1 C35 H35B 109.5 . . ?
Hf1 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C4 C1 H1 108.1 . . ?
C3 C1 C4 107.7(4) . . ?
C3 C1 H1 108.1 . . ?
C2 C1 C4 111.3(4) . . ?
C2 C1 H1 108.1 . . ?
C2 C1 C3 113.3(4) . . ?
C25 C24 H24 119.0 . . ?
C23 C24 C25 122.0(5) . . ?
C23 C24 H24 119.0 . . ?
C14 C13 C12 118.7(5) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
C21 C22 H22 118.8 . . ?
C23 C22 C21 122.3(5) . . ?
C23 C22 H22 118.8 . . ?
C10 C9 H9 119.4 . . ?
C8 C9 C10 121.3(5) . . ?
C8 C9 H9 119.4 . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.3(5) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C24 C23 H23 120.5 . . ?
C22 C23 C24 118.9(5) . . ?
C22 C23 H23 120.5 . . ?
C21 C18 H18 107.8 . . ?
C21 C18 C20 111.8(4) . . ?
C21 C18 C19 111.7(4) . . ?
C20 C18 H18 107.8 . . ?
C20 C18 C19 109.7(4) . . ?
C19 C18 H18 107.8 . . ?
C9 C8 C7 119.4(5) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.1(5) . . ?
C7 C6 H6 119.5 . . ?
C30 C32 H32 108.7 . . ?
C34 C32 C30 110.6(4) . . ?
C34 C32 H32 108.7 . . ?
C33 C32 C30 108.6(4) . . ?
C33 C32 H32 108.7 . . ?
C33 C32 C34 111.5(5) . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
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 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
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 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 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 N3 C29 C25 -91.5(4) . . . . ?
Hf1 N3 C29 C21 85.6(5) . . . . ?
Hf1 N2 C15 Si1 11.7(4) . . . . ?
Hf1 N2 C15 C14 -169.1(3) . . . . ?
Hf1 N2 C11 C10 -18.9(5) . . . . ?
Hf1 N2 C11 C12 166.9(3) . . . . ?
Hf1 N1 C4 C5 -10.9(7) . . . . ?
Hf1 N1 C4 C1 171.8(3) . . . . ?
Si1 N3 C29 C25 90.8(5) . . . . ?
Si1 N3 C29 C21 -92.1(5) . . . . ?
Si1 C15 C14 C13 -179.0(4) . . . . ?
N3 Si1 C15 N2 -19.8(4) . . . . ?
N3 Si1 C15 C14 161.0(4) . . . . ?
N3 C29 C25 C26 1.7(7) . . . . ?
N3 C29 C25 C24 178.7(4) . . . . ?
N3 C29 C21 C22 -178.3(4) . . . . ?
N3 C29 C21 C18 -1.4(7) . . . . ?
N4 C30 C32 C34 -41.6(6) . . . . ?
N4 C30 C32 C33 81.1(6) . . . . ?
N2 C15 C14 C13 1.8(7) . . . . ?
N2 C11 C10 C5 68.3(6) . . . . ?
N2 C11 C10 C9 -116.8(5) . . . . ?
N2 C11 C12 C13 0.9(7) . . . . ?
N1 C4 C5 C10 -51.3(6) . . . . ?
N1 C4 C5 C6 124.6(5) . . . . ?
N1 C4 C1 C3 99.2(5) . . . . ?
N1 C4 C1 C2 -25.5(6) . . . . ?
C29 C25 C26 C28 106.4(5) . . . . ?
C29 C25 C26 C27 -130.8(5) . . . . ?
C29 C25 C24 C23 -0.7(7) . . . . ?
C29 C21 C22 C23 -0.2(7) . . . . ?
C29 C21 C18 C20 -111.9(5) . . . . ?
C29 C21 C18 C19 124.7(5) . . . . ?
C15 Si1 N3 Hf1 20.6(3) . . . . ?
C15 Si1 N3 C29 -161.7(3) . . . . ?
C15 N2 C11 C10 171.9(4) . . . . ?
C15 N2 C11 C12 -2.3(6) . . . . ?
C15 C14 C13 C12 -3.1(7) . . . . ?
C25 C29 C21 C22 -1.2(7) . . . . ?
C25 C29 C21 C18 175.7(4) . . . . ?
C25 C24 C23 C22 -0.7(8) . . . . ?
C4 C5 C6 C7 -176.3(4) . . . . ?
C11 N2 C15 Si1 -178.3(3) . . . . ?
C11 N2 C15 C14 1.0(6) . . . . ?
C11 C10 C5 C4 -6.3(7) . . . . ?
C11 C10 C5 C6 177.8(4) . . . . ?
C11 C10 C9 C8 -179.0(4) . . . . ?
C11 C12 C13 C14 1.8(7) . . . . ?
C10 C11 C12 C13 -173.5(4) . . . . ?
C10 C5 C6 C7 -0.3(7) . . . . ?
C10 C9 C8 C7 1.7(8) . . . . ?
C5 C4 C1 C3 -78.1(5) . . . . ?
C5 C4 C1 C2 157.1(4) . . . . ?
C5 C10 C9 C8 -3.8(7) . . . . ?
C26 C25 C24 C23 176.4(5) . . . . ?
C21 C29 C25 C26 -175.4(4) . . . . ?
C21 C29 C25 C24 1.6(7) . . . . ?
C21 C22 C23 C24 1.1(8) . . . . ?
C12 C11 C10 C5 -117.3(5) . . . . ?
C12 C11 C10 C9 57.6(6) . . . . ?
C1 C4 C5 C10 126.2(5) . . . . ?
C1 C4 C5 C6 -57.9(6) . . . . ?
C24 C25 C26 C28 -70.6(6) . . . . ?
C24 C25 C26 C27 52.2(6) . . . . ?
C22 C21 C18 C20 65.0(6) . . . . ?
C22 C21 C18 C19 -58.5(6) . . . . ?
C9 C10 C5 C4 178.9(4) . . . . ?
C9 C10 C5 C6 3.0(7) . . . . ?
C31 C30 C32 C34 141.7(5) . . . . ?
C31 C30 C32 C33 -95.6(5) . . . . ?
C18 C21 C22 C23 -177.1(5) . . . . ?
C8 C7 C6 C5 -1.7(8) . . . . ?
C16 Si1 N3 Hf1 -95.5(3) . . . . ?
C16 Si1 N3 C29 82.2(4) . . . . ?
C16 Si1 C15 N2 102.4(4) . . . . ?
C16 Si1 C15 C14 -76.8(4) . . . . ?
C6 C7 C8 C9 1.0(8) . . . . ?
C17 Si1 N3 Hf1 139.4(2) . . . . ?
C17 Si1 N3 C29 -42.9(4) . . . . ?
C17 Si1 C15 N2 -141.9(3) . . . . ?
C17 Si1 C15 C14 38.9(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
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# Please retain this information to preserve the provenance of 
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data_1_a
_database_code_depnum_ccdc_archive 'CCDC 2301579'
loop_
_audit_author_name
_audit_author_address
'Pavel Kulyabin'
;M V Lomonosov Moscow State University
Russia
;
_audit_update_record             
;
2023-10-16 deposited with the CCDC.	2024-09-10 downloaded from the CCDC.
;
_audit_creation_date             2022-02-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H46 Hf N4 Si'
_chemical_formula_sum            'C41 H46 Hf N4 Si'
_chemical_formula_weight         801.40
_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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   44.5128(8)
_cell_length_b                   44.5128(8)
_cell_length_c                   9.3817(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     16098.4(8)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    6881
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      27.027
_cell_measurement_theta_min      2.414
_shelx_estimated_absorpt_T_max   0.716
_shelx_estimated_absorpt_T_min   0.647
_exptl_absorpt_coefficient_mu    2.984
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1091 before and 0.0707 after correction.
The Ratio of minimum to maximum transmission is 0.7983.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7308
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   0.716
_exptl_transmission_factor_min   0.647
_diffrn_reflns_av_R_equivalents  0.0882
_diffrn_reflns_av_unetI/netI     0.0600
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_k_max       60
_diffrn_reflns_limit_k_min       -59
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            53933
_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         28.995
_diffrn_reflns_theta_min         1.830
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Quest with Photon III detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           1.41
_diffrn_source_power             0.0705
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7826
_reflns_number_total             9491
_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 V8.40B (?, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.179
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         9491
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0406
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0263P)²+60.9707P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0872
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C28(H28), C31(H31)
2.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C15(H15), C3(H3), C17(H17), C16(H16), C4(H4), C11(H11), C10(H10),
 C5(H5), C18(H18), C8(H8), C24(H24), C26(H26), C9(H9), C41(H41), C25(H25),
 C37(H37), C38(H38), C39(H39), C40(H40)
2.c Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C30(H30A,H30B,
 H30C), C42(H42A,H42B,H42C), C32(H32A,H32B,H32C), C29(H29A,H29B,H29C), C33(H33A,
 H33B,H33C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.49477(2) 0.61041(2) 0.72657(2) 0.01621(5) Uani 1 1 d . . . . .
Si1 Si 0.56443(3) 0.68923(3) 0.68666(12) 0.0209(2) Uani 1 1 d . . . . .
N2 N 0.45470(8) 0.61826(8) 0.7894(3) 0.0192(7) Uani 1 1 d . . . . .
N3 N 0.54567(8) 0.64909(8) 0.7671(3) 0.0174(7) Uani 1 1 d . . . . .
N4 N 0.48354(9) 0.57123(9) 0.8603(4) 0.0227(7) Uani 1 1 d . . . . .
N1 N 0.49796(8) 0.65495(8) 0.5687(3) 0.0171(6) Uani 1 1 d . . . . .
C14 C 0.40321(10) 0.62265(9) 0.8262(4) 0.0166(7) Uani 1 1 d . . . . .
C2 C 0.47157(10) 0.65156(10) 0.4852(4) 0.0185(8) Uani 1 1 d . . . . .
C19 C 0.40860(10) 0.62749(10) 0.9720(4) 0.0202(8) Uani 1 1 d . . . . .
H19 H 0.427483 0.626469 1.014066 0.024 Uiso 1 1 calc R U . . .
C22 C 0.56812(10) 0.64289(10) 0.8594(4) 0.0179(8) Uani 1 1 d . . . . .
C13 C 0.42673(9) 0.61485(9) 0.7393(4) 0.0159(7) Uani 1 1 d . . . . .
C15 C 0.37560(10) 0.62450(10) 0.7670(4) 0.0220(8) Uani 1 1 d . . . . .
H15 H 0.371573 0.621426 0.667270 0.026 Uiso 1 1 calc R U . . .
C12 C 0.41579(10) 0.60156(10) 0.5895(4) 0.0175(8) Uani 1 1 d . . . . .
C3 C 0.47475(10) 0.67904(11) 0.4052(4) 0.0211(8) Uani 1 1 d . . . . .
H3 H 0.456004 0.676209 0.347214 0.025 Uiso 1 1 calc R U . . .
C7 C 0.43830(10) 0.61785(10) 0.4747(4) 0.0192(8) Uani 1 1 d . . . . .
C17 C 0.35954(11) 0.63520(11) 0.9964(5) 0.0258(9) Uani 1 1 d . . . . .
H17 H 0.344513 0.639281 1.054866 0.031 Uiso 1 1 calc R U . . .
C16 C 0.35384(11) 0.63077(11) 0.8519(5) 0.0252(9) Uani 1 1 d . . . . .
H16 H 0.335021 0.632005 0.810374 0.030 Uiso 1 1 calc R U . . .
C23 C 0.58744(10) 0.62806(10) 0.8036(5) 0.0228(8) Uani 1 1 d . . . . .
C4 C 0.50518(11) 0.71067(11) 0.4094(4) 0.0228(8) Uani 1 1 d . . . . .
H4 H 0.507501 0.729758 0.355205 0.027 Uiso 1 1 calc R U . . .
C34 C 0.48866(11) 0.58240(11) 0.5197(5) 0.0261(9) Uani 1 1 d . . . . .
H34A H 0.503319 0.571742 0.520911 0.039 Uiso 1 1 calc R U . . .
H34B H 0.495639 0.598908 0.440539 0.039 Uiso 1 1 calc R U . . .
H34C H 0.464349 0.564327 0.507589 0.039 Uiso 1 1 calc R U . . .
C11 C 0.38399(10) 0.57181(10) 0.5639(4) 0.0217(8) Uani 1 1 d . . . . .
H11 H 0.368327 0.561328 0.641048 0.026 Uiso 1 1 calc R U . . .
C10 C 0.37451(11) 0.55714(11) 0.4309(4) 0.0247(9) Uani 1 1 d . . . . .
H10 H 0.353022 0.536368 0.416933 0.030 Uiso 1 1 calc R U . . .
C5 C 0.53206(10) 0.71403(11) 0.4934(4) 0.0213(8) Uani 1 1 d . . . . .
H5 H 0.553159 0.735567 0.498065 0.026 Uiso 1 1 calc R U . . .
C6 C 0.52820(10) 0.68597(10) 0.5708(4) 0.0188(8) Uani 1 1 d . . . . .
C27 C 0.57124(11) 0.65194(11) 1.0048(4) 0.0247(9) Uani 1 1 d . . . . .
C18 C 0.38708(11) 0.63374(11) 1.0567(5) 0.0271(9) Uani 1 1 d . . . . .
H18 H 0.391162 0.637032 1.156405 0.033 Uiso 1 1 calc R U . . .
C8 C 0.42802(11) 0.60330(11) 0.3394(4) 0.0240(9) Uani 1 1 d . . . . .
H8 H 0.442787 0.614351 0.260219 0.029 Uiso 1 1 calc R U . . .
C36 C 0.46650(11) 0.51095(11) 0.8924(5) 0.0276(10) Uani 1 1 d . . . . .
C20 C 0.57869(12) 0.72754(11) 0.8061(5) 0.0346(11) Uani 1 1 d . . . . .
H20A H 0.558883 0.724746 0.862264 0.052 Uiso 1 1 calc R U . . .
H20B H 0.587798 0.748666 0.748397 0.052 Uiso 1 1 calc R U . . .
H20C H 0.596866 0.729330 0.870390 0.052 Uiso 1 1 calc R U . . .
C24 C 0.60986(12) 0.62391(11) 0.8924(6) 0.0327(11) Uani 1 1 d . . . . .
H24 H 0.623356 0.614685 0.854590 0.039 Uiso 1 1 calc R U . . .
C21 C 0.60186(11) 0.69877(13) 0.5695(5) 0.0341(11) Uani 1 1 d . . . . .
H21A H 0.620782 0.699974 0.627194 0.051 Uiso 1 1 calc R U . . .
H21B H 0.609817 0.721025 0.521276 0.051 Uiso 1 1 calc R U . . .
H21C H 0.594707 0.680339 0.498206 0.051 Uiso 1 1 calc R U . . .
C28 C 0.58272(11) 0.61431(12) 0.6526(5) 0.0287(10) Uani 1 1 d . . . . .
H28 H 0.568068 0.621778 0.599493 0.034 Uiso 1 1 calc R U . . .
C26 C 0.59362(12) 0.64606(12) 1.0892(5) 0.0338(11) Uani 1 1 d . . . . .
H26 H 0.595413 0.651397 1.188012 0.041 Uiso 1 1 calc R U . . .
C9 C 0.39674(11) 0.57309(12) 0.3180(4) 0.0281(10) Uani 1 1 d . . . . .
H9 H 0.390551 0.563296 0.225301 0.034 Uiso 1 1 calc R U . . .
C41 C 0.47413(12) 0.50725(12) 0.7533(5) 0.0321(10) Uani 1 1 d . . . . .
H41 H 0.480650 0.525901 0.688457 0.039 Uiso 1 1 calc R U . . .
C35 C 0.47016(11) 0.54450(11) 0.9398(5) 0.0254(9) Uani 1 1 d . . . . .
C25 C 0.61309(13) 0.63281(12) 1.0339(5) 0.0361(11) Uani 1 1 d . . . . .
H25 H 0.628707 0.629804 1.093072 0.043 Uiso 1 1 calc R U . . .
C37 C 0.45680(11) 0.48310(12) 0.9855(6) 0.0337(11) Uani 1 1 d . . . . .
H37 H 0.451481 0.484987 1.082037 0.040 Uiso 1 1 calc R U . . .
C31 C 0.55035(11) 0.66689(11) 1.0713(5) 0.0303(10) Uani 1 1 d . . . . .
H31 H 0.540433 0.674292 0.992173 0.036 Uiso 1 1 calc R U . . .
C30 C 0.61680(13) 0.62724(15) 0.5707(6) 0.0450(13) Uani 1 1 d . . . . .
H30A H 0.630123 0.617467 0.613513 0.067 Uiso 1 1 calc R U . . .
H30B H 0.630340 0.652617 0.575372 0.067 Uiso 1 1 calc R U . . .
H30C H 0.611715 0.619898 0.470933 0.067 Uiso 1 1 calc R U . . .
C38 C 0.45491(12) 0.45261(12) 0.9376(6) 0.0409(13) Uani 1 1 d . . . . .
H38 H 0.448221 0.433763 1.001484 0.049 Uiso 1 1 calc R U . . .
C39 C 0.46254(13) 0.44962(13) 0.8004(6) 0.0424(13) Uani 1 1 d . . . . .
H39 H 0.461048 0.428645 0.768728 0.051 Uiso 1 1 calc R U . . .
C42 C 0.45706(12) 0.54551(12) 1.0869(5) 0.0329(10) Uani 1 1 d . . . . .
H42A H 0.472297 0.544006 1.158402 0.049 Uiso 1 1 calc R U . . .
H42B H 0.433461 0.525891 1.098449 0.049 Uiso 1 1 calc R U . . .
H42C H 0.456894 0.567284 1.099360 0.049 Uiso 1 1 calc R U . . .
C32 C 0.57221(14) 0.69837(13) 1.1641(5) 0.0422(13) Uani 1 1 d . . . . .
H32A H 0.558011 0.708141 1.197223 0.063 Uiso 1 1 calc R U . . .
H32B H 0.591848 0.715840 1.108608 0.063 Uiso 1 1 calc R U . . .
H32C H 0.580891 0.691435 1.246475 0.063 Uiso 1 1 calc R U . . .
C29 C 0.56340(13) 0.57472(13) 0.6572(6) 0.0401(12) Uani 1 1 d . . . . .
H29A H 0.560211 0.565592 0.559896 0.060 Uiso 1 1 calc R U . . .
H29B H 0.540693 0.566249 0.702105 0.060 Uiso 1 1 calc R U . . .
H29C H 0.576902 0.566904 0.712476 0.060 Uiso 1 1 calc R U . . .
C40 C 0.47252(13) 0.47698(13) 0.7056(6) 0.0412(12) Uani 1 1 d . . . . .
H40 H 0.478148 0.474988 0.609663 0.049 Uiso 1 1 calc R U . . .
C33 C 0.52002(16) 0.63892(15) 1.1580(7) 0.065(2) Uani 1 1 d . . . . .
H33A H 0.529061 0.630746 1.234811 0.098 Uiso 1 1 calc R U . . .
H33B H 0.505113 0.619432 1.095509 0.098 Uiso 1 1 calc R U . . .
H33C H 0.506524 0.648706 1.198907 0.098 Uiso 1 1 calc R U . . .


_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 2.068(3) . ?
Hf1 N3 2.083(3) . ?
Hf1 N4 1.998(3) . ?
Hf1 N1 2.421(3) . ?
Hf1 C34 2.248(4) . ?
Si1 N3 1.723(3) . ?
Si1 C6 1.889(4) . ?
Si1 C20 1.867(5) . ?
Si1 C21 1.859(4) . ?
N2 C13 1.267(5) . ?
N3 C22 1.449(5) . ?
N4 C35 1.272(5) . ?
N1 C2 1.356(5) . ?
N1 C6 1.364(5) . ?
C14 C19 1.386(5) . ?
C14 C13 1.499(5) . ?
C14 C15 1.388(5) . ?
C2 C3 1.381(5) . ?
C2 C7 1.494(5) . ?
C19 H19 0.9500 . ?
C19 C18 1.376(5) . ?
C22 C23 1.420(5) . ?
C22 C27 1.410(6) . ?
C13 C12 1.508(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(5) . ?
C12 C7 1.401(5) . ?
C12 C11 1.393(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(6) . ?
C7 C8 1.394(5) . ?
C17 H17 0.9500 . ?
C17 C16 1.375(6) . ?
C17 C18 1.381(6) . ?
C16 H16 0.9500 . ?
C23 C24 1.381(6) . ?
C23 C28 1.516(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(6) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C10 1.373(6) . ?
C10 H10 0.9500 . ?
C10 C9 1.379(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.379(5) . ?
C27 C26 1.396(6) . ?
C27 C31 1.522(6) . ?
C18 H18 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.384(6) . ?
C36 C41 1.379(7) . ?
C36 C35 1.487(6) . ?
C36 C37 1.397(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C25 1.372(7) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C28 H28 1.0000 . ?
C28 C30 1.533(6) . ?
C28 C29 1.527(6) . ?
C26 H26 0.9500 . ?
C26 C25 1.371(7) . ?
C9 H9 0.9500 . ?
C41 H41 0.9500 . ?
C41 C40 1.387(7) . ?
C35 C42 1.507(6) . ?
C25 H25 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.392(7) . ?
C31 H31 1.0000 . ?
C31 C32 1.518(6) . ?
C31 C33 1.534(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C38 H38 0.9500 . ?
C38 C39 1.354(8) . ?
C39 H39 0.9500 . ?
C39 C40 1.389(7) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C40 H40 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 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 N3 118.79(13) . . ?
N2 Hf1 N1 74.82(11) . . ?
N2 Hf1 C34 117.67(14) . . ?
N3 Hf1 N1 80.83(11) . . ?
N3 Hf1 C34 113.34(14) . . ?
N4 Hf1 N2 96.21(13) . . ?
N4 Hf1 N3 107.51(13) . . ?
N4 Hf1 N1 170.13(12) . . ?
N4 Hf1 C34 98.61(15) . . ?
C34 Hf1 N1 82.39(13) . . ?
N3 Si1 C6 102.69(17) . . ?
N3 Si1 C20 116.84(19) . . ?
N3 Si1 C21 114.22(19) . . ?
C20 Si1 C6 107.6(2) . . ?
C21 Si1 C6 108.09(19) . . ?
C21 Si1 C20 106.9(2) . . ?
C13 N2 Hf1 138.9(3) . . ?
Si1 N3 Hf1 122.69(17) . . ?
C22 N3 Hf1 121.3(2) . . ?
C22 N3 Si1 115.9(2) . . ?
C35 N4 Hf1 168.6(3) . . ?
C2 N1 Hf1 124.7(3) . . ?
C2 N1 C6 118.8(3) . . ?
C6 N1 Hf1 116.4(2) . . ?
C19 C14 C13 119.1(3) . . ?
C19 C14 C15 118.4(4) . . ?
C15 C14 C13 122.5(4) . . ?
N1 C2 C3 121.1(4) . . ?
N1 C2 C7 121.2(3) . . ?
C3 C2 C7 117.7(3) . . ?
C14 C19 H19 119.4 . . ?
C18 C19 C14 121.2(4) . . ?
C18 C19 H19 119.4 . . ?
C23 C22 N3 120.3(3) . . ?
C27 C22 N3 120.1(3) . . ?
C27 C22 C23 119.6(4) . . ?
N2 C13 C14 121.9(3) . . ?
N2 C13 C12 119.9(3) . . ?
C14 C13 C12 118.2(3) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.7(4) . . ?
C16 C15 H15 119.6 . . ?
C7 C12 C13 120.4(3) . . ?
C11 C12 C13 120.6(3) . . ?
C11 C12 C7 118.9(4) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.1(4) . . ?
C4 C3 H3 120.0 . . ?
C12 C7 C2 124.2(4) . . ?
C8 C7 C2 117.2(4) . . ?
C8 C7 C12 118.4(4) . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.1(4) . . ?
C18 C17 H17 119.9 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.9(4) . . ?
C17 C16 H16 120.1 . . ?
C22 C23 C28 122.5(4) . . ?
C24 C23 C22 119.1(4) . . ?
C24 C23 C28 118.2(4) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.8(4) . . ?
C5 C4 H4 120.6 . . ?
Hf1 C34 H34A 109.5 . . ?
Hf1 C34 H34B 109.5 . . ?
Hf1 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C12 C11 H11 118.9 . . ?
C10 C11 C12 122.2(4) . . ?
C10 C11 H11 118.9 . . ?
C11 C10 H10 120.6 . . ?
C11 C10 C9 118.8(4) . . ?
C9 C10 H10 120.6 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.7(4) . . ?
C6 C5 H5 120.2 . . ?
N1 C6 Si1 117.3(3) . . ?
N1 C6 C5 121.5(4) . . ?
C5 C6 Si1 121.2(3) . . ?
C22 C27 C31 121.8(4) . . ?
C26 C27 C22 118.2(4) . . ?
C26 C27 C31 119.9(4) . . ?
C19 C18 C17 119.8(4) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.4(4) . . ?
C9 C8 H8 119.3 . . ?
C41 C36 C35 119.6(4) . . ?
C41 C36 C37 118.1(4) . . ?
C37 C36 C35 122.3(4) . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C24 H24 119.2 . . ?
C25 C24 C23 121.5(4) . . ?
C25 C24 H24 119.2 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C28 H28 108.3 . . ?
C23 C28 C30 113.9(4) . . ?
C23 C28 C29 108.9(4) . . ?
C30 C28 H28 108.3 . . ?
C29 C28 H28 108.3 . . ?
C29 C28 C30 109.1(4) . . ?
C27 C26 H26 119.0 . . ?
C25 C26 C27 122.0(4) . . ?
C25 C26 H26 119.0 . . ?
C10 C9 C8 120.2(4) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C36 C41 H41 119.2 . . ?
C36 C41 C40 121.7(5) . . ?
C40 C41 H41 119.2 . . ?
N4 C35 C36 121.9(4) . . ?
N4 C35 C42 121.1(4) . . ?
C36 C35 C42 117.0(4) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.5(4) . . ?
C26 C25 H25 120.2 . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.3(5) . . ?
C38 C37 H37 119.9 . . ?
C27 C31 H31 107.9 . . ?
C27 C31 C33 110.1(4) . . ?
C32 C31 C27 112.9(4) . . ?
C32 C31 H31 107.9 . . ?
C32 C31 C33 110.1(4) . . ?
C33 C31 H31 107.9 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C37 C38 H38 119.8 . . ?
C39 C38 C37 120.5(5) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 H39 119.7 . . ?
C38 C39 C40 120.5(5) . . ?
C40 C39 H39 119.7 . . ?
C35 C42 H42A 109.5 . . ?
C35 C42 H42B 109.5 . . ?
C35 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C41 C40 C39 118.9(5) . . ?
C41 C40 H40 120.5 . . ?
C39 C40 H40 120.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 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 N2 C13 C14 177.5(3) . . . . ?
Hf1 N2 C13 C12 -0.6(6) . . . . ?
Hf1 N3 C22 C23 85.9(4) . . . . ?
Hf1 N3 C22 C27 -94.9(4) . . . . ?
Hf1 N4 C35 C36 98.4(17) . . . . ?
Hf1 N4 C35 C42 -81.2(18) . . . . ?
Hf1 N1 C2 C3 175.6(3) . . . . ?
Hf1 N1 C2 C7 -5.4(5) . . . . ?
Hf1 N1 C6 Si1 3.8(4) . . . . ?
Hf1 N1 C6 C5 -175.2(3) . . . . ?
Si1 N3 C22 C23 -90.6(4) . . . . ?
Si1 N3 C22 C27 88.6(4) . . . . ?
N2 C13 C12 C7 -54.5(5) . . . . ?
N2 C13 C12 C11 122.0(4) . . . . ?
N3 Si1 C6 N1 -2.9(3) . . . . ?
N3 Si1 C6 C5 176.1(3) . . . . ?
N3 C22 C23 C24 177.0(4) . . . . ?
N3 C22 C23 C28 -7.2(6) . . . . ?
N3 C22 C27 C26 -178.9(4) . . . . ?
N3 C22 C27 C31 2.7(6) . . . . ?
N1 C2 C3 C4 0.0(6) . . . . ?
N1 C2 C7 C12 62.9(5) . . . . ?
N1 C2 C7 C8 -122.2(4) . . . . ?
C14 C19 C18 C17 0.1(6) . . . . ?
C14 C13 C12 C7 127.3(4) . . . . ?
C14 C13 C12 C11 -56.2(5) . . . . ?
C14 C15 C16 C17 -0.1(6) . . . . ?
C2 N1 C6 Si1 -179.1(3) . . . . ?
C2 N1 C6 C5 1.9(5) . . . . ?
C2 C3 C4 C5 0.5(6) . . . . ?
C2 C7 C8 C9 -176.6(4) . . . . ?
C19 C14 C13 N2 -12.2(6) . . . . ?
C19 C14 C13 C12 166.0(3) . . . . ?
C19 C14 C15 C16 -0.5(6) . . . . ?
C22 C23 C24 C25 2.0(7) . . . . ?
C22 C23 C28 C30 131.2(4) . . . . ?
C22 C23 C28 C29 -106.7(5) . . . . ?
C22 C27 C26 C25 1.9(7) . . . . ?
C22 C27 C31 C32 -133.6(4) . . . . ?
C22 C27 C31 C33 102.9(5) . . . . ?
C13 C14 C19 C18 -178.2(4) . . . . ?
C13 C14 C15 C16 178.1(4) . . . . ?
C13 C12 C7 C2 -9.3(6) . . . . ?
C13 C12 C7 C8 175.8(4) . . . . ?
C13 C12 C11 C10 -173.9(4) . . . . ?
C15 C14 C19 C18 0.4(6) . . . . ?
C15 C14 C13 N2 169.3(4) . . . . ?
C15 C14 C13 C12 -12.6(5) . . . . ?
C12 C7 C8 C9 -1.4(6) . . . . ?
C12 C11 C10 C9 -2.3(6) . . . . ?
C3 C2 C7 C12 -118.1(4) . . . . ?
C3 C2 C7 C8 56.8(5) . . . . ?
C3 C4 C5 C6 0.2(6) . . . . ?
C7 C2 C3 C4 -179.1(4) . . . . ?
C7 C12 C11 C10 2.6(6) . . . . ?
C7 C8 C9 C10 1.7(7) . . . . ?
C16 C17 C18 C19 -0.6(6) . . . . ?
C23 C22 C27 C26 0.3(6) . . . . ?
C23 C22 C27 C31 -178.1(4) . . . . ?
C23 C24 C25 C26 0.2(7) . . . . ?
C4 C5 C6 Si1 179.6(3) . . . . ?
C4 C5 C6 N1 -1.4(6) . . . . ?
C11 C12 C7 C2 174.1(4) . . . . ?
C11 C12 C7 C8 -0.7(6) . . . . ?
C11 C10 C9 C8 0.1(7) . . . . ?
C6 Si1 N3 Hf1 0.6(2) . . . . ?
C6 Si1 N3 C22 177.0(3) . . . . ?
C6 N1 C2 C3 -1.1(5) . . . . ?
C6 N1 C2 C7 177.9(3) . . . . ?
C27 C22 C23 C24 -2.2(6) . . . . ?
C27 C22 C23 C28 173.6(4) . . . . ?
C27 C26 C25 C24 -2.2(7) . . . . ?
C18 C17 C16 C15 0.6(6) . . . . ?
C36 C41 C40 C39 0.8(7) . . . . ?
C36 C37 C38 C39 0.2(7) . . . . ?
C20 Si1 N3 Hf1 118.1(2) . . . . ?
C20 Si1 N3 C22 -65.5(3) . . . . ?
C20 Si1 C6 N1 -126.8(3) . . . . ?
C20 Si1 C6 C5 52.2(4) . . . . ?
C24 C23 C28 C30 -52.9(6) . . . . ?
C24 C23 C28 C29 69.1(5) . . . . ?
C21 Si1 N3 Hf1 -116.2(2) . . . . ?
C21 Si1 N3 C22 60.3(3) . . . . ?
C21 Si1 C6 N1 118.1(3) . . . . ?
C21 Si1 C6 C5 -62.9(4) . . . . ?
C28 C23 C24 C25 -174.0(4) . . . . ?
C26 C27 C31 C32 48.0(6) . . . . ?
C26 C27 C31 C33 -75.5(6) . . . . ?
C41 C36 C35 N4 -7.4(6) . . . . ?
C41 C36 C35 C42 172.2(4) . . . . ?
C41 C36 C37 C38 -0.2(7) . . . . ?
C35 C36 C41 C40 177.2(4) . . . . ?
C35 C36 C37 C38 -177.7(4) . . . . ?
C37 C36 C41 C40 -0.3(7) . . . . ?
C37 C36 C35 N4 170.1(4) . . . . ?
C37 C36 C35 C42 -10.3(6) . . . . ?
C37 C38 C39 C40 0.3(8) . . . . ?
C31 C27 C26 C25 -179.6(4) . . . . ?
C38 C39 C40 C41 -0.8(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
