#------------------------------------------------------------------------------
#$Date: 2024-10-06 09:12:32 +0200 (Sun 06 de Oct de 2024) $
#$Revision: 295201 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/25/1572547.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1572547
loop_
_publ_author_name
'Kulyabin, Pavel S.'
'Goryunov, Georgy P.'
'Iashin, Andrei N.'
'Mladentsev, Dmitry Y.'
'Uborsky, Dmitry V.'
'Ehm, Christian'
'Canich, Jo Ann M.'
'Hagadorn, John R.'
'Voskoboynikov, Alexander Z.'
_publ_section_title
;
 Reversible C-C bond formation in group 4 metal complexes: nitrile
 extrusion via β-aryl elimination.
;
_journal_issue                   38
_journal_name_full               'Chemical science'
_journal_page_first              15825
_journal_page_last               15834
_journal_paper_doi               10.1039/d4sc02173h
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C32 H45 Hf N3 Si'
_chemical_formula_sum            'C32 H45 Hf N3 Si'
_chemical_formula_weight         678.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-12-06
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2023-10-16 deposited with the CCDC.	2024-09-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.0880(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4880(3)
_cell_length_b                   38.1993(14)
_cell_length_c                   9.6016(3)
_cell_measurement_reflns_used    7777
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.56
_cell_volume                     3176.92(18)
_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)'
_diffrn_ambient_temperature      120.00
_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_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_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
_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_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_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
_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_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_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0469
_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
_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_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc02173h7.cif
_cod_data_source_block           a_a
_cod_depositor_comments
'Adding full bibliography for 1572545--1572551.cif.'
_cod_database_code               1572547
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.753
_shelx_estimated_absorpt_t_min   0.600
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hf1 Hf 0.51236(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 . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hf Hf -0.5830 6.1852 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Hf1 N1 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_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_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) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.761(12)
2 0.239(12)
