#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/26/8102659.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_8102659
loop_
_publ_author_name
'Torsten Beweries'
'Anke Spannenberg'
'Uwe Rosenthal'
_publ_section_title
;
 Crystal structure of
 bis(pentamethylcyclopentadienyl)-(1-tert-butylisocyanido)-2-trimethylsilyl-3-
 [(trimethylsilyl)ethynyl]hafnacyclopropene,
 (C10H15)2(C5H9N)Hf(C10H18Si2)
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              191
_journal_volume                  225
_journal_year                    2010
_chemical_formula_sum            'C35 H57 Hf N Si2'
_chemical_formula_weight         726.49
_chemical_name_systematic
; 
1,1-Bis(pentamethylcyclopentadienyl)(1-tert-butylisocyanido)
-2-trimethylsilyl-3-[(trimethylsilyl)ethynyl]hafnacyclopropene,
C₃₅H₅₇HfNSi₂
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2010-01-25 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 104.512(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7410(3)
_cell_length_b                   16.2302(5)
_cell_length_c                   21.6945(7)
_cell_measurement_reflns_used    3989
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      1.60
_cell_volume                     3661.3(2)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (STOE & CIE, 2005)'
_computing_data_reduction        X-AREA
_computing_molecular_graphics    'XP in SHELXTL'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            45456
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    2.936
_exptl_absorpt_correction_T_max  0.5849
_exptl_absorpt_correction_T_min  0.3709
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-SHAPE and X-RED32 (Stoe & Cie, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.101
_refine_diff_density_min         -1.520
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         6682
_refine_ls_number_restraints     101
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0918P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1314
_refine_ls_wR_factor_ref         0.1378
_reflns_number_gt                5021
_reflns_number_total             6682
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2908.cff
_cod_data_source_block           ks744m
_cod_original_cell_volume        3661.31(19)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               8102659
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8697(7) 0.7511(4) 0.0706(3) 0.0414(16) Uani 1 1 d . A .
C2 C 0.7894(7) 0.7878(4) 0.0996(3) 0.0392(15) Uani 1 1 d . A .
C3 C 0.7458(8) 0.8680(4) 0.1038(4) 0.0450(17) Uani 1 1 d . . .
C4 C 0.7025(8) 0.9361(4) 0.1085(4) 0.053(2) Uani 1 1 d . B .
C5A C 1.041(3) 0.7409(11) -0.0260(13) 0.075(6) Uiso 0.53(4) 1 d PDU A 1
H5AA H 0.9816 0.7278 -0.0670 0.113 Uiso 0.53(4) 1 calc PR A 1
H5AB H 1.0692 0.6898 -0.0025 0.113 Uiso 0.53(4) 1 calc PR A 1
H5AC H 1.1163 0.7698 -0.0335 0.113 Uiso 0.53(4) 1 calc PR A 1
C6A C 0.845(3) 0.870(2) -0.0404(13) 0.079(6) Uiso 0.53(4) 1 d PDU A 1
H6AA H 0.7971 0.9076 -0.0196 0.118 Uiso 0.53(4) 1 calc PR A 1
H6AB H 0.7840 0.8324 -0.0685 0.118 Uiso 0.53(4) 1 calc PR A 1
H6AC H 0.8925 0.9010 -0.0654 0.118 Uiso 0.53(4) 1 calc PR A 1
C7A C 1.076(3) 0.8813(17) 0.0706(13) 0.087(6) Uiso 0.53(4) 1 d PDU A 1
H7AA H 1.0320 0.9166 0.0950 0.130 Uiso 0.53(4) 1 calc PR A 1
H7AB H 1.1141 0.9155 0.0428 0.130 Uiso 0.53(4) 1 calc PR A 1
H7AC H 1.1445 0.8503 0.0999 0.130 Uiso 0.53(4) 1 calc PR A 1
C5B C 1.090(2) 0.7468(14) 0.0008(18) 0.077(6) Uiso 0.47(4) 1 d PDU A 2
H5BA H 1.1671 0.7491 0.0362 0.115 Uiso 0.47(4) 1 calc PR A 2
H5BB H 1.1093 0.7698 -0.0376 0.115 Uiso 0.47(4) 1 calc PR A 2
H5BC H 1.0622 0.6894 -0.0071 0.115 Uiso 0.47(4) 1 calc PR A 2
C6B C 0.848(4) 0.858(3) -0.0486(14) 0.086(7) Uiso 0.47(4) 1 d PDU A 2
H6BA H 0.7942 0.8984 -0.0337 0.130 Uiso 0.47(4) 1 calc PR A 2
H6BB H 0.7934 0.8162 -0.0745 0.130 Uiso 0.47(4) 1 calc PR A 2
H6BC H 0.8985 0.8862 -0.0742 0.130 Uiso 0.47(4) 1 calc PR A 2
C7B C 1.045(3) 0.8960(14) 0.0686(13) 0.074(6) Uiso 0.47(4) 1 d PDU A 2
H7BA H 0.9867 0.9243 0.0899 0.111 Uiso 0.47(4) 1 calc PR A 2
H7BB H 1.0735 0.9347 0.0402 0.111 Uiso 0.47(4) 1 calc PR A 2
H7BC H 1.1198 0.8754 0.1006 0.111 Uiso 0.47(4) 1 calc PR A 2
C8A C 0.638(3) 1.083(2) 0.0223(6) 0.094(6) Uiso 0.60(3) 1 d PDU B 1
H8AA H 0.5595 1.0569 -0.0035 0.142 Uiso 0.60(3) 1 calc PR B 1
H8AB H 0.7109 1.0682 0.0051 0.142 Uiso 0.60(3) 1 calc PR B 1
H8AC H 0.6269 1.1427 0.0214 0.142 Uiso 0.60(3) 1 calc PR B 1
C9A C 0.8168(12) 1.1008(11) 0.1480(11) 0.082(6) Uiso 0.60(3) 1 d PDU B 1
H9AA H 0.8732 1.1074 0.1191 0.123 Uiso 0.60(3) 1 calc PR B 1
H9AB H 0.8615 1.0690 0.1854 0.123 Uiso 0.60(3) 1 calc PR B 1
H9AC H 0.7941 1.1552 0.1616 0.123 Uiso 0.60(3) 1 calc PR B 1
C10A C 0.5242(16) 1.0702(15) 0.1361(12) 0.087(6) Uiso 0.60(3) 1 d PDU B 1
H10A H 0.4495 1.0399 0.1113 0.131 Uiso 0.60(3) 1 calc PR B 1
H10B H 0.5069 1.1295 0.1319 0.131 Uiso 0.60(3) 1 calc PR B 1
H10C H 0.5406 1.0543 0.1810 0.131 Uiso 0.60(3) 1 calc PR B 1
C8B C 0.669(5) 1.084(3) 0.0252(11) 0.093(8) Uiso 0.40(3) 1 d PDU B 2
H8BA H 0.5941 1.0617 -0.0061 0.139 Uiso 0.40(3) 1 calc PR B 2
H8BB H 0.7479 1.0657 0.0145 0.139 Uiso 0.40(3) 1 calc PR B 2
H8BC H 0.6651 1.1441 0.0247 0.139 Uiso 0.40(3) 1 calc PR B 2
C9B C 0.776(3) 1.0972(17) 0.1758(12) 0.088(7) Uiso 0.40(3) 1 d PDU B 2
H9BA H 0.7357 1.0970 0.2116 0.131 Uiso 0.40(3) 1 calc PR B 2
H9BB H 0.7913 1.1542 0.1647 0.131 Uiso 0.40(3) 1 calc PR B 2
H9BC H 0.8581 1.0676 0.1879 0.131 Uiso 0.40(3) 1 calc PR B 2
C10B C 0.5002(13) 1.064(2) 0.1124(18) 0.079(7) Uiso 0.40(3) 1 d PDU B 2
H10D H 0.4415 1.0260 0.0840 0.119 Uiso 0.40(3) 1 calc PR B 2
H10E H 0.4754 1.1209 0.1001 0.119 Uiso 0.40(3) 1 calc PR B 2
H10F H 0.4955 1.0545 0.1564 0.119 Uiso 0.40(3) 1 calc PR B 2
C11A C 0.5671(4) 0.6403(3) 0.0450(2) 0.057(2) Uiso 0.641(7) 1 d PGU C 1
C12A C 0.5695(4) 0.5733(3) 0.0866(2) 0.062(2) Uiso 0.641(7) 1 d PGU C 1
C13A C 0.6657(4) 0.5181(3) 0.0785(2) 0.069(2) Uiso 0.641(7) 1 d PGU C 1
C14A C 0.7228(4) 0.5511(3) 0.03184(19) 0.066(2) Uiso 0.641(7) 1 d PGU C 1
C15A C 0.6618(5) 0.6266(3) 0.0111(2) 0.065(2) Uiso 0.641(7) 1 d PGU C 1
C16A C 0.4792(6) 0.7133(4) 0.0379(3) 0.091(4) Uiso 0.641(7) 1 d PGU C 1
H16A H 0.3982 0.7007 0.0069 0.136 Uiso 0.641(7) 1 calc PR C 1
H16B H 0.5201 0.7608 0.0232 0.136 Uiso 0.641(7) 1 calc PR C 1
H16C H 0.4620 0.7261 0.0792 0.136 Uiso 0.641(7) 1 calc PR C 1
C17A C 0.4847(5) 0.5625(4) 0.1316(3) 0.086(4) Uiso 0.641(7) 1 d PGU C 1
H17A H 0.4077 0.5313 0.1105 0.129 Uiso 0.641(7) 1 calc PR C 1
H17B H 0.4593 0.6167 0.1442 0.129 Uiso 0.641(7) 1 calc PR C 1
H17C H 0.5317 0.5324 0.1695 0.129 Uiso 0.641(7) 1 calc PR C 1
C18A C 0.7012(5) 0.4385(3) 0.1134(3) 0.092(4) Uiso 0.641(7) 1 d PGU C 1
H18A H 0.6467 0.3942 0.0905 0.138 Uiso 0.641(7) 1 calc PR C 1
H18B H 0.6884 0.4433 0.1564 0.138 Uiso 0.641(7) 1 calc PR C 1
H18C H 0.7916 0.4258 0.1160 0.138 Uiso 0.641(7) 1 calc PR C 1
C19A C 0.8295(5) 0.5127(4) 0.0084(2) 0.096(4) Uiso 0.641(7) 1 d PGU C 1
H19A H 0.7931 0.4746 -0.0266 0.144 Uiso 0.641(7) 1 calc PR C 1
H19B H 0.8870 0.4824 0.0433 0.144 Uiso 0.641(7) 1 calc PR C 1
H19C H 0.8781 0.5559 -0.0069 0.144 Uiso 0.641(7) 1 calc PR C 1
C20A C 0.6924(6) 0.6825(4) -0.0382(2) 0.104(4) Uiso 0.641(7) 1 d PGU C 1
H20A H 0.6389 0.6676 -0.0803 0.156 Uiso 0.641(7) 1 calc PR C 1
H20B H 0.7833 0.6768 -0.0379 0.156 Uiso 0.641(7) 1 calc PR C 1
H20C H 0.6748 0.7398 -0.0287 0.156 Uiso 0.641(7) 1 calc PR C 1
C11B C 0.5690(4) 0.6064(3) 0.0722(2) 0.065(3) Uiso 0.359(7) 1 d PGU C 2
C12B C 0.6413(4) 0.5316(3) 0.08500(19) 0.068(2) Uiso 0.359(7) 1 d PGU C 2
C13B C 0.7285(4) 0.5293(3) 0.04455(19) 0.067(3) Uiso 0.359(7) 1 d PGU C 2
C14B C 0.7101(5) 0.6026(3) 0.00675(19) 0.062(3) Uiso 0.359(7) 1 d PGU C 2
C15B C 0.6115(5) 0.6503(3) 0.0238(2) 0.061(3) Uiso 0.359(7) 1 d PGU C 2
C16B C 0.4652(5) 0.6343(4) 0.1044(3) 0.096(5) Uiso 0.359(7) 1 d PGU C 2
H16D H 0.3817 0.6126 0.0808 0.144 Uiso 0.359(7) 1 calc PR C 2
H16E H 0.4619 0.6947 0.1047 0.144 Uiso 0.359(7) 1 calc PR C 2
H16F H 0.4854 0.6137 0.1482 0.144 Uiso 0.359(7) 1 calc PR C 2
C17B C 0.6279(5) 0.4661(3) 0.1331(2) 0.094(5) Uiso 0.359(7) 1 d PGU C 2
H17D H 0.5686 0.4231 0.1117 0.142 Uiso 0.359(7) 1 calc PR C 2
H17E H 0.5942 0.4913 0.1667 0.142 Uiso 0.359(7) 1 calc PR C 2
H17F H 0.7122 0.4416 0.1521 0.142 Uiso 0.359(7) 1 calc PR C 2
C18B C 0.8240(5) 0.4608(3) 0.0421(3) 0.086(6) Uiso 0.359(7) 1 d PGU C 2
H18D H 0.7836 0.4203 0.0098 0.128 Uiso 0.359(7) 1 calc PR C 2
H18E H 0.8501 0.4339 0.0838 0.128 Uiso 0.359(7) 1 calc PR C 2
H18F H 0.8998 0.4843 0.0312 0.128 Uiso 0.359(7) 1 calc PR C 2
C19B C 0.7825(6) 0.6258(5) -0.0429(2) 0.084(6) Uiso 0.359(7) 1 d PGU C 2
H19D H 0.7395 0.6012 -0.0839 0.126 Uiso 0.359(7) 1 calc PR C 2
H19E H 0.8710 0.6053 -0.0294 0.126 Uiso 0.359(7) 1 calc PR C 2
H19F H 0.7837 0.6859 -0.0472 0.126 Uiso 0.359(7) 1 calc PR C 2
C20B C 0.5608(6) 0.7331(4) -0.0044(3) 0.098(6) Uiso 0.359(7) 1 d PGU C 2
H20D H 0.4921 0.7242 -0.0431 0.148 Uiso 0.359(7) 1 calc PR C 2
H20E H 0.6308 0.7643 -0.0149 0.148 Uiso 0.359(7) 1 calc PR C 2
H20F H 0.5269 0.7640 0.0266 0.148 Uiso 0.359(7) 1 calc PR C 2
C21A C 1.0321(4) 0.6308(3) 0.17475(19) 0.055(2) Uiso 0.607(7) 1 d PGU D 1
C22A C 0.9934(4) 0.6943(3) 0.21036(19) 0.0546(19) Uiso 0.607(7) 1 d PGU D 1
C23A C 0.9083(4) 0.6602(3) 0.24365(18) 0.059(2) Uiso 0.607(7) 1 d PGU D 1
C24A C 0.8944(4) 0.5758(3) 0.22863(17) 0.059(2) Uiso 0.607(7) 1 d PGU D 1
C25A C 0.9709(4) 0.5576(2) 0.18604(19) 0.054(2) Uiso 0.607(7) 1 d PGU D 1
C26A C 1.1224(4) 0.6397(4) 0.1323(2) 0.073(4) Uiso 0.607(7) 1 d PGU D 1
H26A H 1.2107 0.6296 0.1571 0.109 Uiso 0.607(7) 1 calc PR D 1
H26B H 1.1159 0.6956 0.1148 0.109 Uiso 0.607(7) 1 calc PR D 1
H26C H 1.0995 0.5997 0.0975 0.109 Uiso 0.607(7) 1 calc PR D 1
C27A C 1.0354(5) 0.7824(3) 0.2124(3) 0.069(3) Uiso 0.607(7) 1 d PGU D 1
H27A H 1.1132 0.7898 0.2470 0.103 Uiso 0.607(7) 1 calc PR D 1
H27B H 0.9668 0.8179 0.2199 0.103 Uiso 0.607(7) 1 calc PR D 1
H27C H 1.0537 0.7972 0.1718 0.103 Uiso 0.607(7) 1 calc PR D 1
C28A C 0.8439(5) 0.7058(4) 0.2873(2) 0.092(4) Uiso 0.607(7) 1 d PGU D 1
H28A H 0.8984 0.7036 0.3309 0.137 Uiso 0.607(7) 1 calc PR D 1
H28B H 0.7607 0.6802 0.2860 0.137 Uiso 0.607(7) 1 calc PR D 1
H28C H 0.8307 0.7634 0.2736 0.137 Uiso 0.607(7) 1 calc PR D 1
C29A C 0.8126(5) 0.5158(4) 0.2535(2) 0.087(4) Uiso 0.607(7) 1 d PGU D 1
H29A H 0.8635 0.4908 0.2930 0.131 Uiso 0.607(7) 1 calc PR D 1
H29B H 0.7821 0.4726 0.2218 0.131 Uiso 0.607(7) 1 calc PR D 1
H29C H 0.7387 0.5447 0.2622 0.131 Uiso 0.607(7) 1 calc PR D 1
C30A C 0.9847(5) 0.4749(3) 0.1578(3) 0.103(5) Uiso 0.607(7) 1 d PGU D 1
H30A H 1.0562 0.4450 0.1857 0.154 Uiso 0.607(7) 1 calc PR D 1
H30B H 1.0020 0.4822 0.1158 0.154 Uiso 0.607(7) 1 calc PR D 1
H30C H 0.9050 0.4435 0.1532 0.154 Uiso 0.607(7) 1 calc PR D 1
C21B C 1.0070(4) 0.6821(3) 0.20276(19) 0.057(2) Uiso 0.393(7) 1 d PGU C 2
C22B C 0.9179(4) 0.6824(3) 0.24091(18) 0.057(2) Uiso 0.393(7) 1 d PGU C 2
C23B C 0.8657(4) 0.6026(3) 0.23966(17) 0.056(2) Uiso 0.393(7) 1 d PGU C 2
C24B C 0.9225(4) 0.5529(2) 0.20075(18) 0.056(3) Uiso 0.393(7) 1 d PGU C 2
C25B C 1.0098(4) 0.6020(3) 0.17795(19) 0.060(2) Uiso 0.393(7) 1 d PGU C 2
C26B C 1.0850(5) 0.7541(4) 0.1907(2) 0.070(5) Uiso 0.393(7) 1 d PGU C 2
H26D H 1.1650 0.7572 0.2244 0.105 Uiso 0.393(7) 1 calc PR D 2
H26E H 1.0357 0.8049 0.1904 0.105 Uiso 0.393(7) 1 calc PR D 2
H26F H 1.1053 0.7472 0.1494 0.105 Uiso 0.393(7) 1 calc PR D 2
C27B C 0.8846(5) 0.7549(4) 0.2765(3) 0.072(5) Uiso 0.393(7) 1 d PGU C 2
H27D H 0.9420 0.7564 0.3194 0.108 Uiso 0.393(7) 1 calc PR D 2
H27E H 0.7953 0.7500 0.2795 0.108 Uiso 0.393(7) 1 calc PR D 2
H27F H 0.8946 0.8058 0.2539 0.108 Uiso 0.393(7) 1 calc PR D 2
C28B C 0.7671(5) 0.5754(4) 0.2737(2) 0.079(5) Uiso 0.393(7) 1 d PGU C 2
H28D H 0.8104 0.5578 0.3170 0.119 Uiso 0.393(7) 1 calc PR D 2
H28E H 0.7174 0.5294 0.2506 0.119 Uiso 0.393(7) 1 calc PR D 2
H28F H 0.7091 0.6214 0.2758 0.119 Uiso 0.393(7) 1 calc PR D 2
C29B C 0.8948(5) 0.4636(3) 0.1862(3) 0.111(6) Uiso 0.393(7) 1 d PGU C 2
H29D H 0.9518 0.4299 0.2189 0.166 Uiso 0.393(7) 1 calc PR D 2
H29E H 0.9096 0.4506 0.1445 0.166 Uiso 0.393(7) 1 calc PR D 2
H29F H 0.8051 0.4519 0.1856 0.166 Uiso 0.393(7) 1 calc PR D 2
C30B C 1.0913(4) 0.5740(4) 0.1349(2) 0.085(5) Uiso 0.393(7) 1 d PGU C 2
H30D H 1.1749 0.5551 0.1606 0.128 Uiso 0.393(7) 1 calc PR D 2
H30E H 1.1042 0.6200 0.1078 0.128 Uiso 0.393(7) 1 calc PR D 2
H30F H 1.0481 0.5287 0.1081 0.128 Uiso 0.393(7) 1 calc PR D 2
C31 C 0.6559(7) 0.7177(4) 0.1733(4) 0.0425(16) Uani 1 1 d . C .
C32 C 0.5171(9) 0.8126(6) 0.2259(5) 0.065(2) Uani 1 1 d . . .
C33 C 0.4126(11) 0.8480(7) 0.1714(7) 0.093(4) Uani 1 1 d . . .
H33A H 0.4519 0.8842 0.1454 0.140 Uiso 1 1 calc R . .
H33B H 0.3515 0.8797 0.1887 0.140 Uiso 1 1 calc R . .
H33C H 0.3673 0.8030 0.1450 0.140 Uiso 1 1 calc R . .
C34 C 0.6076(12) 0.8804(7) 0.2593(6) 0.087(3) Uani 1 1 d . . .
H34A H 0.6738 0.8564 0.2942 0.131 Uiso 1 1 calc R . .
H34B H 0.5586 0.9216 0.2764 0.131 Uiso 1 1 calc R . .
H34C H 0.6486 0.9067 0.2287 0.131 Uiso 1 1 calc R . .
C35 C 0.4608(15) 0.7643(9) 0.2727(7) 0.115(5) Uani 1 1 d . . .
H35A H 0.4062 0.7199 0.2501 0.173 Uiso 1 1 calc R . .
H35B H 0.4092 0.8013 0.2921 0.173 Uiso 1 1 calc R . .
H35C H 0.5307 0.7407 0.3060 0.173 Uiso 1 1 calc R . .
N1 N 0.5939(7) 0.7561(4) 0.1982(3) 0.0535(16) Uani 1 1 d . . .
Hf1 Hf 0.78872(3) 0.653985(15) 0.123619(13) 0.03569(12) Uani 1 1 d . . .
Si1 Si 0.9590(3) 0.80803(15) 0.02126(13) 0.0614(6) Uani 1 1 d D . .
Si2 Si 0.6677(2) 1.04548(14) 0.10599(13) 0.0647(7) Uani 1 1 d D . .
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'
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
C2 C1 Si1 122.7(5) . . ?
C2 C1 Hf1 72.1(4) . . ?
Si1 C1 Hf1 165.2(4) . . ?
C1 C2 C3 135.9(7) . . ?
C1 C2 Hf1 73.4(4) . . ?
C3 C2 Hf1 150.7(6) . . ?
C4 C3 C2 176.5(9) . . ?
C3 C4 Si2 166.0(8) . . ?
Si1 C5A H5AA 109.5 . . ?
Si1 C5A H5AB 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
Si1 C5A H5AC 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
Si1 C6A H6AA 109.5 . . ?
Si1 C6A H6AB 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
Si1 C6A H6AC 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
Si1 C7A H7AA 109.5 . . ?
Si1 C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
Si1 C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
Si1 C5B H5BA 109.5 . . ?
Si1 C5B H5BB 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
Si1 C5B H5BC 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
Si1 C6B H6BA 109.5 . . ?
Si1 C6B H6BB 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
Si1 C6B H6BC 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
Si1 C7B H7BA 109.5 . . ?
Si1 C7B H7BB 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
Si1 C7B H7BC 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
Si2 C8A H8AA 109.5 . . ?
Si2 C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
Si2 C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
Si2 C9A H9AA 109.5 . . ?
Si2 C9A H9AB 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
Si2 C9A H9AC 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
Si2 C10A H10A 109.5 . . ?
Si2 C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
Si2 C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
Si2 C8B H8BA 109.5 . . ?
Si2 C8B H8BB 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
Si2 C8B H8BC 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
Si2 C9B H9BA 109.5 . . ?
Si2 C9B H9BB 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
Si2 C9B H9BC 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
Si2 C10B H10D 109.5 . . ?
Si2 C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
Si2 C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C12A C11A C15A 108.2 . . ?
C12A C11A C16A 125.8 . . ?
C15A C11A C16A 126.0 . . ?
C12A C11A Hf1 77.04(8) . . ?
C15A C11A Hf1 71.98(8) . . ?
C16A C11A Hf1 117.05(8) . . ?
C11A C12A C13A 107.8 . . ?
C11A C12A C17A 126.1 . . ?
C13A C12A C17A 126.1 . . ?
C11A C12A Hf1 71.54(7) . . ?
C13A C12A Hf1 74.15(8) . . ?
C17A C12A Hf1 120.03(7) . . ?
C12A C13A C14A 108.2 . . ?
C12A C13A C18A 125.8 . . ?
C14A C13A C18A 126.0 . . ?
C12A C13A Hf1 74.77(8) . . ?
C14A C13A Hf1 71.42(8) . . ?
C18A C13A Hf1 119.70(7) . . ?
C15A C14A C13A 107.9 . . ?
C15A C14A C19A 125.9 . . ?
C13A C14A C19A 126.2 . . ?
C15A C14A Hf1 72.35(7) . . ?
C13A C14A Hf1 77.00(8) . . ?
C19A C14A Hf1 116.68(8) . . ?
C14A C15A C11A 107.9 . . ?
C14A C15A C20A 125.9 . . ?
C11A C15A C20A 126.2 . . ?
C14A C15A Hf1 75.44(8) . . ?
C11A C15A Hf1 75.76(8) . . ?
C20A C15A Hf1 115.01(8) . . ?
C11A C16A H16A 109.5 . . ?
C11A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C11A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C12A C17A H17A 109.5 . . ?
C12A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C12A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C13A C18A H18A 109.5 . . ?
C13A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C13A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C14A C19A H19A 109.5 . . ?
C14A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C14A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C15A C20A H20A 109.5 . . ?
C15A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C15A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C12B C11B C15B 107.9 . . ?
C12B C11B C16B 126.0 . . ?
C15B C11B C16B 126.2 . . ?
C12B C11B Hf1 76.51(8) . . ?
C15B C11B Hf1 74.43(8) . . ?
C16B C11B Hf1 115.22(8) . . ?
C11B C12B C13B 108.0 . . ?
C11B C12B C17B 125.9 . . ?
C13B C12B C17B 126.1 . . ?
C11B C12B Hf1 70.40(7) . . ?
C13B C12B Hf1 76.99(8) . . ?
C17B C12B Hf1 118.49(7) . . ?
C14B C13B C12B 108.1 . . ?
C14B C13B C18B 125.8 . . ?
C12B C13B C18B 126.1 . . ?
C14B C13B Hf1 73.10(7) . . ?
C12B C13B Hf1 70.85(8) . . ?
C18B C13B Hf1 121.80(7) . . ?
C13B C14B C15B 107.8 . . ?
C13B C14B C19B 126.0 . . ?
C15B C14B C19B 126.2 . . ?
C13B C14B Hf1 75.14(7) . . ?
C15B C14B Hf1 69.83(8) . . ?
C19B C14B Hf1 120.69(8) . . ?
C14B C15B C11B 108.2 . . ?
C14B C15B C20B 125.9 . . ?
C11B C15B C20B 125.9 . . ?
C14B C15B Hf1 77.61(8) . . ?
C11B C15B Hf1 72.02(8) . . ?
C20B C15B Hf1 116.50(8) . . ?
C11B C16B H16D 109.5 . . ?
C11B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C11B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C12B C17B H17D 109.5 . . ?
C12B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C12B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C13B C18B H18D 109.5 . . ?
C13B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C13B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C14B C19B H19D 109.5 . . ?
C14B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C14B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C15B C20B H20D 109.5 . . ?
C15B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C15B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C25A C21A C22A 107.8 . . ?
C25A C21A C26A 126.1 . . ?
C22A C21A C26A 126.1 . . ?
C25A C21A Hf1 74.51(8) . . ?
C22A C21A Hf1 74.07(7) . . ?
C26A C21A Hf1 117.37(7) . . ?
C21A C22A C23A 108.2 . . ?
C21A C22A C27A 125.9 . . ?
C23A C22A C27A 126.0 . . ?
C21A C22A Hf1 74.40(8) . . ?
C23A C22A Hf1 74.50(8) . . ?
C27A C22A Hf1 117.19(7) . . ?
C24A C23A C22A 107.9 . . ?
C24A C23A C28A 125.9 . . ?
C22A C23A C28A 126.1 . . ?
C24A C23A Hf1 74.53(7) . . ?
C22A C23A Hf1 73.96(8) . . ?
C28A C23A Hf1 117.48(8) . . ?
C23A C24A C25A 108.0 . . ?
C23A C24A C29A 125.9 . . ?
C25A C24A C29A 126.1 . . ?
C23A C24A Hf1 74.09(7) . . ?
C25A C24A Hf1 74.17(8) . . ?
C29A C24A Hf1 117.72(7) . . ?
C21A C25A C24A 108.1 . . ?
C21A C25A C30A 125.9 . . ?
C24A C25A C30A 126.0 . . ?
C21A C25A Hf1 74.05(7) . . ?
C24A C25A Hf1 74.36(8) . . ?
C30A C25A Hf1 117.62(7) . . ?
C21A C26A H26A 109.5 . . ?
C21A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C21A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C22A C27A H27A 109.5 . . ?
C22A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C22A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C23A C28A H28A 109.5 . . ?
C23A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C23A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C24A C29A H29A 109.5 . . ?
C24A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C24A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C25A C30A H30A 109.5 . . ?
C25A C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C25A C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C25B C21B C22B 108.1 . . ?
C25B C21B C26B 125.9 . . ?
C22B C21B C26B 126.1 . . ?
C25B C21B Hf1 71.67(8) . . ?
C22B C21B Hf1 75.79(8) . . ?
C26B C21B Hf1 118.49(8) . . ?
C23B C22B C21B 108.0 . . ?
C23B C22B C27B 125.9 . . ?
C21B C22B C27B 126.1 . . ?
C23B C22B Hf1 72.99(7) . . ?
C21B C22B Hf1 72.63(8) . . ?
C27B C22B Hf1 120.19(8) . . ?
C22B C23B C24B 107.9 . . ?
C22B C23B C28B 126.0 . . ?
C24B C23B C28B 126.2 . . ?
C22B C23B Hf1 75.57(7) . . ?
C24B C23B Hf1 71.47(8) . . ?
C28B C23B Hf1 118.79(7) . . ?
C25B C24B C23B 108.2 . . ?
C25B C24B C29B 125.9 . . ?
C23B C24B C29B 125.9 . . ?
C25B C24B Hf1 73.64(8) . . ?
C23B C24B Hf1 76.43(8) . . ?
C29B C24B Hf1 116.11(7) . . ?
C21B C25B C24B 107.8 . . ?
C21B C25B C30B 126.0 . . ?
C24B C25B C30B 126.1 . . ?
C21B C25B Hf1 76.23(7) . . ?
C24B C25B Hf1 73.81(8) . . ?
C30B C25B Hf1 116.02(8) . . ?
C21B C26B H26D 109.5 . . ?
C21B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C21B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C22B C27B H27D 109.5 . . ?
C22B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C22B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C23B C28B H28D 109.5 . . ?
C23B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C23B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C24B C29B H29D 109.5 . . ?
C24B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C24B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C25B C30B H30D 109.5 . . ?
C25B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C25B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
N1 C31 Hf1 174.1(6) . . ?
N1 C32 C35 108.1(9) . . ?
N1 C32 C33 107.4(8) . . ?
C35 C32 C33 111.9(10) . . ?
N1 C32 C34 106.9(8) . . ?
C35 C32 C34 111.5(9) . . ?
C33 C32 C34 110.8(10) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 N1 C32 173.9(9) . . ?
C2 Hf1 C31 72.7(3) . . ?
C2 Hf1 C1 34.5(3) . . ?
C31 Hf1 C1 107.3(3) . . ?
C2 Hf1 C11B 104.9(2) . . ?
C31 Hf1 C11B 73.2(2) . . ?
C1 Hf1 C11B 115.9(2) . . ?
C2 Hf1 C15B 82.4(2) . . ?
C31 Hf1 C15B 89.4(2) . . ?
C1 Hf1 C15B 83.2(2) . . ?
C11B Hf1 C15B 33.6 . . ?
C2 Hf1 C25B 112.2(2) . . ?
C31 Hf1 C25B 124.6(2) . . ?
C1 Hf1 C25B 91.9(2) . . ?
C11B Hf1 C25B 142.16(15) . . ?
C15B Hf1 C25B 145.26(15) . . ?
C2 Hf1 C15A 88.8(2) . . ?
C31 Hf1 C15A 107.0(2) . . ?
C1 Hf1 C15A 79.2(2) . . ?
C11B Hf1 C15A 44.2 . . ?
C15B Hf1 C15A 17.6 . . ?
C25B Hf1 C15A 127.77(14) . . ?
C2 Hf1 C24B 138.8(2) . . ?
C31 Hf1 C24B 107.8(2) . . ?
C1 Hf1 C24B 124.5(2) . . ?
C11B Hf1 C24B 114.70(13) . . ?
C15B Hf1 C24B 138.01(14) . . ?
C25B Hf1 C24B 32.5 . . ?
C15A Hf1 C24B 127.51(14) . . ?
C2 Hf1 C12B 136.0(2) . . ?
C31 Hf1 C12B 95.7(2) . . ?
C1 Hf1 C12B 131.8(2) . . ?
C11B Hf1 C12B 33.1 . . ?
C15B Hf1 C12B 54.61(6) . . ?
C25B Hf1 C12B 109.17(13) . . ?
C15A Hf1 C12B 53.35(6) . . ?
C24B Hf1 C12B 85.11(10) . . ?
C2 Hf1 C14A 118.0(2) . . ?
C31 Hf1 C14A 126.1(2) . . ?
C1 Hf1 C14A 97.3(2) . . ?
C11B Hf1 C14A 52.92(6) . . ?
C15B Hf1 C14A 46.2 . . ?
C25B Hf1 C14A 100.98(12) . . ?
C15A Hf1 C14A 32.2 . . ?
C24B Hf1 C14A 95.32(11) . . ?
C12B Hf1 C14A 37.6 . . ?
C2 Hf1 C11A 89.2(2) . . ?
C31 Hf1 C11A 76.3(2) . . ?
C1 Hf1 C11A 97.7(2) . . ?
C11B Hf1 C11A 18.2 . . ?
C15B Hf1 C11A 17.1 . . ?
C25B Hf1 C11A 153.00(15) . . ?
C15A Hf1 C11A 32.3 . . ?
C24B Hf1 C11A 131.65(14) . . ?
C12B Hf1 C11A 46.98(5) . . ?
C14A Hf1 C11A 52.90(6) . . ?
C2 Hf1 C21B 85.9(2) . . ?
C31 Hf1 C21B 100.4(2) . . ?
C1 Hf1 C21B 79.2(2) . . ?
C11B Hf1 C21B 164.62(15) . . ?
C15B Hf1 C21B 161.79(16) . . ?
C25B Hf1 C21B 32.1 . . ?
C15A Hf1 C21B 149.11(16) . . ?
C24B Hf1 C21B 53.14(6) . . ?
C12B Hf1 C21B 138.07(14) . . ?
C14A Hf1 C21B 131.48(14) . . ?
C11A Hf1 C21B 174.72(15) . . ?
C1 Si1 C7A 111.1(11) . . ?
C1 Si1 C6B 111.7(16) . . ?
C7A Si1 C6B 113.0(18) . . ?
C1 Si1 C6A 109.7(13) . . ?
C7A Si1 C6A 107.4(16) . . ?
C6B Si1 C6A 8(2) . . ?
C1 Si1 C5B 113.7(8) . . ?
C7A Si1 C5B 92.0(12) . . ?
C6B Si1 C5B 113.9(17) . . ?
C6A Si1 C5B 121.1(15) . . ?
C1 Si1 C7B 108.7(11) . . ?
C7A Si1 C7B 12.5(15) . . ?
C6B Si1 C7B 103.9(17) . . ?
C6A Si1 C7B 97.5(15) . . ?
C5B Si1 C7B 104.0(12) . . ?
C1 Si1 C5A 114.3(7) . . ?
C7A Si1 C5A 110.1(12) . . ?
C6B Si1 C5A 95.9(15) . . ?
C6A Si1 C5A 103.7(14) . . ?
C5B Si1 C5A 21.2(9) . . ?
C7B Si1 C5A 120.9(12) . . ?
C4 Si2 C10A 112.5(8) . . ?
C4 Si2 C8A 109.3(12) . . ?
C10A Si2 C8A 108.4(13) . . ?
C4 Si2 C8B 107.8(18) . . ?
C10A Si2 C8B 117.4(17) . . ?
C8A Si2 C8B 10(2) . . ?
C4 Si2 C9B 109.6(10) . . ?
C10A Si2 C9B 91.2(12) . . ?
C8A Si2 C9B 124.5(16) . . ?
C8B Si2 C9B 117.7(19) . . ?
C4 Si2 C10B 110.5(11) . . ?
C10A Si2 C10B 16.2(12) . . ?
C8A Si2 C10B 94.9(14) . . ?
C8B Si2 C10B 104.5(19) . . ?
C9B Si2 C10B 106.6(14) . . ?
C4 Si2 C9A 108.2(7) . . ?
C10A Si2 C9A 114.2(9) . . ?
C8A Si2 C9A 103.8(13) . . ?
C8B Si2 C9A 95.3(17) . . ?
C9B Si2 C9A 25.8(10) . . ?
C10B Si2 C9A 127.9(12) . . ?
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
C1 C2 1.331(10) . ?
C1 Si1 1.854(7) . ?
C1 Hf1 2.250(7) . ?
C2 C3 1.394(9) . ?
C2 Hf1 2.234(6) . ?
C3 C4 1.213(10) . ?
C4 Si2 1.812(7) . ?
C5A Si1 1.864(2) . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C6A Si1 1.863(2) . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C7A Si1 1.863(2) . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C5B Si1 1.863(2) . ?
C5B H5BA 0.9800 . ?
C5B H5BB 0.9800 . ?
C5B H5BC 0.9800 . ?
C6B Si1 1.863(2) . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C6B H6BC 0.9800 . ?
C7B Si1 1.863(2) . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C8A Si2 1.863(2) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A Si2 1.863(2) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A Si2 1.862(2) . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C8B Si2 1.863(2) . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9B Si2 1.863(2) . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10B Si2 1.863(2) . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11A C12A 1.4108(14) . ?
C11A C15A 1.4140(14) . ?
C11A C16A 1.4984(15) . ?
C11A Hf1 2.567(4) . ?
C12A C13A 1.4110(14) . ?
C12A C17A 1.5033(15) . ?
C12A Hf1 2.638(4) . ?
C13A C14A 1.4136(14) . ?
C13A C18A 1.4980(15) . ?
C13A Hf1 2.630(4) . ?
C14A C15A 1.4089(14) . ?
C14A C19A 1.5018(15) . ?
C14A Hf1 2.558(4) . ?
C15A C20A 1.5010(15) . ?
C15A Hf1 2.519(4) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
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 H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C11B C12B 1.4302(15) . ?
C11B C15B 1.4340(15) . ?
C11B C16B 1.5248(16) . ?
C11B Hf1 2.468(4) . ?
C12B C13B 1.4352(15) . ?
C12B C17B 1.5225(16) . ?
C12B Hf1 2.547(4) . ?
C13B C14B 1.4309(15) . ?
C13B C18B 1.5214(16) . ?
C13B Hf1 2.627(4) . ?
C14B C15B 1.4330(15) . ?
C14B C19B 1.5255(16) . ?
C14B Hf1 2.601(4) . ?
C15B C20B 1.5200(16) . ?
C15B Hf1 2.499(4) . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21A C25A 1.4095(14) . ?
C21A C22A 1.4106(14) . ?
C21A C26A 1.5017(16) . ?
C21A Hf1 2.598(4) . ?
C22A C23A 1.4120(14) . ?
C22A C27A 1.4972(15) . ?
C22A Hf1 2.594(4) . ?
C23A C24A 1.4083(14) . ?
C23A C28A 1.5007(15) . ?
C23A Hf1 2.601(4) . ?
C24A C25A 1.4129(14) . ?
C24A C29A 1.4996(15) . ?
C24A Hf1 2.607(3) . ?
C25A C30A 1.4978(15) . ?
C25A Hf1 2.604(3) . ?
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 H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C21B C25B 1.4092(14) . ?
C21B C22B 1.4135(14) . ?
C21B C26B 1.4989(16) . ?
C21B Hf1 2.576(4) . ?
C22B C23B 1.4092(14) . ?
C22B C27B 1.4994(15) . ?
C22B Hf1 2.616(4) . ?
C23B C24B 1.4120(14) . ?
C23B C28B 1.5016(15) . ?
C23B Hf1 2.583(4) . ?
C24B C25B 1.4114(15) . ?
C24B C29B 1.4977(15) . ?
C24B Hf1 2.520(3) . ?
C25B C30B 1.5020(15) . ?
C25B Hf1 2.517(4) . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31 N1 1.142(10) . ?
C31 Hf1 2.244(8) . ?
C32 N1 1.460(11) . ?
C32 C35 1.523(15) . ?
C32 C33 1.525(16) . ?
C32 C34 1.525(15) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 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
Si1 C1 C2 C3 0.9(13) . . . . ?
Hf1 C1 C2 C3 -179.2(10) . . . . ?
Si1 C1 C2 Hf1 -179.9(6) . . . . ?
C1 C2 C3 C4 162(15) . . . . ?
Hf1 C2 C3 C4 -16(16) . . . . ?
C2 C3 C4 Si2 -172(13) . . . . ?
C15A C11A C12A C13A 0.0 . . . . ?
C16A C11A C12A C13A 180.0 . . . . ?
Hf1 C11A C12A C13A -65.83(8) . . . . ?
C15A C11A C12A C17A -180.0 . . . . ?
C16A C11A C12A C17A 0.0 . . . . ?
Hf1 C11A C12A C17A 114.18(8) . . . . ?
C15A C11A C12A Hf1 65.82(8) . . . . ?
C16A C11A C12A Hf1 -114.17(8) . . . . ?
C11A C12A C13A C14A 0.0 . . . . ?
C17A C12A C13A C14A 180.0 . . . . ?
Hf1 C12A C13A C14A -64.09(7) . . . . ?
C11A C12A C13A C18A 180.0 . . . . ?
C17A C12A C13A C18A 0.0 . . . . ?
Hf1 C12A C13A C18A 115.90(7) . . . . ?
C11A C12A C13A Hf1 64.10(7) . . . . ?
C17A C12A C13A Hf1 -115.91(7) . . . . ?
C12A C13A C14A C15A 0.0 . . . . ?
C18A C13A C14A C15A 180.0 . . . . ?
Hf1 C13A C14A C15A -66.31(7) . . . . ?
C12A C13A C14A C19A 180.0 . . . . ?
C18A C13A C14A C19A 0.0 . . . . ?
Hf1 C13A C14A C19A 113.70(7) . . . . ?
C12A C13A C14A Hf1 66.30(7) . . . . ?
C18A C13A C14A Hf1 -113.69(7) . . . . ?
C13A C14A C15A C11A 0.0 . . . . ?
C19A C14A C15A C11A 180.0 . . . . ?
Hf1 C14A C15A C11A -69.44(8) . . . . ?
C13A C14A C15A C20A 180.0 . . . . ?
C19A C14A C15A C20A 0.0 . . . . ?
Hf1 C14A C15A C20A 110.56(8) . . . . ?
C13A C14A C15A Hf1 69.44(8) . . . . ?
C19A C14A C15A Hf1 -110.57(8) . . . . ?
C12A C11A C15A C14A 0.0 . . . . ?
C16A C11A C15A C14A 180.0 . . . . ?
Hf1 C11A C15A C14A 69.22(8) . . . . ?
C12A C11A C15A C20A -180.0 . . . . ?
C16A C11A C15A C20A 0.0 . . . . ?
Hf1 C11A C15A C20A -110.78(8) . . . . ?
C12A C11A C15A Hf1 -69.22(8) . . . . ?
C16A C11A C15A Hf1 110.78(8) . . . . ?
C15B C11B C12B C13B 0.0 . . . . ?
C16B C11B C12B C13B 180.0 . . . . ?
Hf1 C11B C12B C13B -68.46(8) . . . . ?
C15B C11B C12B C17B -180.0 . . . . ?
C16B C11B C12B C17B 0.0 . . . . ?
Hf1 C11B C12B C17B 111.56(8) . . . . ?
C15B C11B C12B Hf1 68.45(8) . . . . ?
C16B C11B C12B Hf1 -111.55(8) . . . . ?
C11B C12B C13B C14B 0.0 . . . . ?
C17B C12B C13B C14B 180.0 . . . . ?
Hf1 C12B C13B C14B -64.07(7) . . . . ?
C11B C12B C13B C18B 180.0 . . . . ?
C17B C12B C13B C18B 0.0 . . . . ?
Hf1 C12B C13B C18B 115.93(7) . . . . ?
C11B C12B C13B Hf1 64.07(7) . . . . ?
C17B C12B C13B Hf1 -115.94(7) . . . . ?
C12B C13B C14B C15B 0.0 . . . . ?
C18B C13B C14B C15B -180.0 . . . . ?
Hf1 C13B C14B C15B -62.61(8) . . . . ?
C12B C13B C14B C19B 180.0 . . . . ?
C18B C13B C14B C19B 0.0 . . . . ?
Hf1 C13B C14B C19B 117.38(8) . . . . ?
C12B C13B C14B Hf1 62.61(8) . . . . ?
C18B C13B C14B Hf1 -117.38(8) . . . . ?
C13B C14B C15B C11B 0.0 . . . . ?
C19B C14B C15B C11B 180.0 . . . . ?
Hf1 C14B C15B C11B -66.11(8) . . . . ?
C13B C14B C15B C20B 180.0 . . . . ?
C19B C14B C15B C20B 0.0 . . . . ?
Hf1 C14B C15B C20B 113.89(8) . . . . ?
C13B C14B C15B Hf1 66.11(8) . . . . ?
C19B C14B C15B Hf1 -113.89(8) . . . . ?
C12B C11B C15B C14B 0.0 . . . . ?
C16B C11B C15B C14B -180.0 . . . . ?
Hf1 C11B C15B C14B 69.87(8) . . . . ?
C12B C11B C15B C20B 180.0 . . . . ?
C16B C11B C15B C20B 0.0 . . . . ?
Hf1 C11B C15B C20B -110.13(8) . . . . ?
C12B C11B C15B Hf1 -69.87(8) . . . . ?
C16B C11B C15B Hf1 110.13(8) . . . . ?
C25A C21A C22A C23A 0.0 . . . . ?
C26A C21A C22A C23A 180.0 . . . . ?
Hf1 C21A C22A C23A 67.44(8) . . . . ?
C25A C21A C22A C27A 180.0 . . . . ?
C26A C21A C22A C27A 0.0 . . . . ?
Hf1 C21A C22A C27A -112.55(8) . . . . ?
C25A C21A C22A Hf1 -67.45(8) . . . . ?
C26A C21A C22A Hf1 112.56(8) . . . . ?
C21A C22A C23A C24A 0.0 . . . . ?
C27A C22A C23A C24A 180.0 . . . . ?
Hf1 C22A C23A C24A 67.38(8) . . . . ?
C21A C22A C23A C28A 180.0 . . . . ?
C27A C22A C23A C28A 0.0 . . . . ?
Hf1 C22A C23A C28A -112.62(8) . . . . ?
C21A C22A C23A Hf1 -67.38(8) . . . . ?
C27A C22A C23A Hf1 112.62(8) . . . . ?
C22A C23A C24A C25A 0.0 . . . . ?
C28A C23A C24A C25A 180.0 . . . . ?
Hf1 C23A C24A C25A 67.00(8) . . . . ?
C22A C23A C24A C29A 180.0 . . . . ?
C28A C23A C24A C29A 0.0 . . . . ?
Hf1 C23A C24A C29A -113.00(8) . . . . ?
C22A C23A C24A Hf1 -67.00(8) . . . . ?
C28A C23A C24A Hf1 113.00(8) . . . . ?
C22A C21A C25A C24A 0.0 . . . . ?
C26A C21A C25A C24A 180.0 . . . . ?
Hf1 C21A C25A C24A -67.15(8) . . . . ?
C22A C21A C25A C30A 180.0 . . . . ?
C26A C21A C25A C30A 0.0 . . . . ?
Hf1 C21A C25A C30A 112.85(8) . . . . ?
C22A C21A C25A Hf1 67.15(8) . . . . ?
C26A C21A C25A Hf1 -112.85(8) . . . . ?
C23A C24A C25A C21A 0.0 . . . . ?
C29A C24A C25A C21A 180.0 . . . . ?
Hf1 C24A C25A C21A 66.94(7) . . . . ?
C23A C24A C25A C30A 180.0 . . . . ?
C29A C24A C25A C30A 0.0 . . . . ?
Hf1 C24A C25A C30A -113.06(7) . . . . ?
C23A C24A C25A Hf1 -66.94(7) . . . . ?
C29A C24A C25A Hf1 113.06(7) . . . . ?
C25B C21B C22B C23B 0.0 . . . . ?
C26B C21B C22B C23B -180.0 . . . . ?
Hf1 C21B C22B C23B 64.90(8) . . . . ?
C25B C21B C22B C27B 180.0 . . . . ?
C26B C21B C22B C27B 0.0 . . . . ?
Hf1 C21B C22B C27B -115.08(8) . . . . ?
C25B C21B C22B Hf1 -64.92(8) . . . . ?
C26B C21B C22B Hf1 115.10(8) . . . . ?
C21B C22B C23B C24B 0.0 . . . . ?
C27B C22B C23B C24B 180.0 . . . . ?
Hf1 C22B C23B C24B 64.67(8) . . . . ?
C21B C22B C23B C28B -180.0 . . . . ?
C27B C22B C23B C28B 0.0 . . . . ?
Hf1 C22B C23B C28B -115.33(8) . . . . ?
C21B C22B C23B Hf1 -64.67(8) . . . . ?
C27B C22B C23B Hf1 115.32(8) . . . . ?
C22B C23B C24B C25B 0.0 . . . . ?
C28B C23B C24B C25B 180.0 . . . . ?
Hf1 C23B C24B C25B 67.41(8) . . . . ?
C22B C23B C24B C29B 180.0 . . . . ?
C28B C23B C24B C29B 0.0 . . . . ?
Hf1 C23B C24B C29B -112.60(7) . . . . ?
C22B C23B C24B Hf1 -67.40(7) . . . . ?
C28B C23B C24B Hf1 112.59(7) . . . . ?
C22B C21B C25B C24B 0.0 . . . . ?
C26B C21B C25B C24B 180.0 . . . . ?
Hf1 C21B C25B C24B -67.64(8) . . . . ?
C22B C21B C25B C30B 180.0 . . . . ?
C26B C21B C25B C30B 0.0 . . . . ?
Hf1 C21B C25B C30B 112.35(8) . . . . ?
C22B C21B C25B Hf1 67.65(8) . . . . ?
C26B C21B C25B Hf1 -112.37(8) . . . . ?
C23B C24B C25B C21B 0.0 . . . . ?
C29B C24B C25B C21B 180.0 . . . . ?
Hf1 C24B C25B C21B 69.28(8) . . . . ?
C23B C24B C25B C30B 180.0 . . . . ?
C29B C24B C25B C30B 0.0 . . . . ?
Hf1 C24B C25B C30B -110.71(8) . . . . ?
C23B C24B C25B Hf1 -69.29(8) . . . . ?
C29B C24B C25B Hf1 110.72(8) . . . . ?
Hf1 C31 N1 C32 31(13) . . . . ?
C35 C32 N1 C31 177(8) . . . . ?
C33 C32 N1 C31 57(8) . . . . ?
C34 C32 N1 C31 -62(8) . . . . ?
C1 C2 Hf1 C31 179.2(5) . . . . ?
C3 C2 Hf1 C31 -1.9(11) . . . . ?
C3 C2 Hf1 C1 178.9(14) . . . . ?
C1 C2 Hf1 C11B -114.2(4) . . . . ?
C3 C2 Hf1 C11B 64.7(12) . . . . ?
C1 C2 Hf1 C15B -89.1(4) . . . . ?
C3 C2 Hf1 C15B 89.8(12) . . . . ?
C1 C2 Hf1 C25B 58.1(5) . . . . ?
C3 C2 Hf1 C25B -123.0(11) . . . . ?
C1 C2 Hf1 C15A -72.6(4) . . . . ?
C3 C2 Hf1 C15A 106.3(12) . . . . ?
C1 C2 Hf1 C24B 81.6(5) . . . . ?
C3 C2 Hf1 C24B -99.5(11) . . . . ?
C1 C2 Hf1 C12B -100.7(5) . . . . ?
C3 C2 Hf1 C12B 78.2(12) . . . . ?
C1 C2 Hf1 C14A -58.6(5) . . . . ?
C3 C2 Hf1 C14A 120.3(11) . . . . ?
C1 C2 Hf1 C11A -104.9(4) . . . . ?
C3 C2 Hf1 C11A 74.0(11) . . . . ?
C1 C2 Hf1 C21B 76.9(4) . . . . ?
C3 C2 Hf1 C21B -104.2(11) . . . . ?
N1 C31 Hf1 C2 -23(7) . . . . ?
N1 C31 Hf1 C1 -22(7) . . . . ?
N1 C31 Hf1 C11B -135(7) . . . . ?
N1 C31 Hf1 C15B -105(7) . . . . ?
N1 C31 Hf1 C25B 83(7) . . . . ?
N1 C31 Hf1 C15A -106(7) . . . . ?
N1 C31 Hf1 C24B 114(7) . . . . ?
N1 C31 Hf1 C12B -159(7) . . . . ?
N1 C31 Hf1 C14A -135(7) . . . . ?
N1 C31 Hf1 C11A -116(7) . . . . ?
N1 C31 Hf1 C21B 60(7) . . . . ?
Si1 C1 Hf1 C2 179.7(19) . . . . ?
C2 C1 Hf1 C31 -0.8(5) . . . . ?
Si1 C1 Hf1 C31 178.8(15) . . . . ?
C2 C1 Hf1 C11B 78.4(5) . . . . ?
Si1 C1 Hf1 C11B -101.9(16) . . . . ?
C2 C1 Hf1 C15B 86.4(4) . . . . ?
Si1 C1 Hf1 C15B -93.9(16) . . . . ?
C2 C1 Hf1 C25B -128.1(4) . . . . ?
Si1 C1 Hf1 C25B 51.6(16) . . . . ?
C2 C1 Hf1 C15A 103.8(4) . . . . ?
Si1 C1 Hf1 C15A -76.6(16) . . . . ?
C2 C1 Hf1 C24B -127.9(4) . . . . ?
Si1 C1 Hf1 C24B 51.8(17) . . . . ?
C2 C1 Hf1 C12B 113.8(4) . . . . ?
Si1 C1 Hf1 C12B -66.5(17) . . . . ?
C2 C1 Hf1 C14A 130.6(4) . . . . ?
Si1 C1 Hf1 C14A -49.8(16) . . . . ?
C2 C1 Hf1 C11A 77.2(4) . . . . ?
Si1 C1 Hf1 C11A -103.2(16) . . . . ?
C2 C1 Hf1 C21B -98.5(4) . . . . ?
Si1 C1 Hf1 C21B 81.2(16) . . . . ?
C12B C11B Hf1 C2 162.7(2) . . . . ?
C15B C11B Hf1 C2 49.5(2) . . . . ?
C16B C11B Hf1 C2 -73.6(2) . . . . ?
C12B C11B Hf1 C31 -130.9(2) . . . . ?
C15B C11B Hf1 C31 115.8(2) . . . . ?
C16B C11B Hf1 C31 -7.2(2) . . . . ?
C12B C11B Hf1 C1 127.7(2) . . . . ?
C15B C11B Hf1 C1 14.4(2) . . . . ?
C16B C11B Hf1 C1 -108.6(2) . . . . ?
C12B C11B Hf1 C15B 113.2 . . . . ?
C16B C11B Hf1 C15B -123.1 . . . . ?
C12B C11B Hf1 C25B -5.6(2) . . . . ?
C15B C11B Hf1 C25B -118.8(2) . . . . ?
C16B C11B Hf1 C25B 118.1(2) . . . . ?
C12B C11B Hf1 C15A 90.6 . . . . ?
C15B C11B Hf1 C15A -22.6 . . . . ?
C16B C11B Hf1 C15A -145.7 . . . . ?
C12B C11B Hf1 C24B -28.64(11) . . . . ?
C15B C11B Hf1 C24B -141.86(14) . . . . ?
C16B C11B Hf1 C24B 95.05(13) . . . . ?
C15B C11B Hf1 C12B -113.2 . . . . ?
C16B C11B Hf1 C12B 123.7 . . . . ?
C12B C11B Hf1 C14A 48.7 . . . . ?
C15B C11B Hf1 C14A -64.6 . . . . ?
C16B C11B Hf1 C14A 172.4 . . . . ?
C12B C11B Hf1 C11A 131.6 . . . . ?
C15B C11B Hf1 C11A 18.4 . . . . ?
C16B C11B Hf1 C11A -104.7 . . . . ?
C12B C11B Hf1 C21B -63.9(6) . . . . ?
C15B C11B Hf1 C21B -177.1(6) . . . . ?
C16B C11B Hf1 C21B 59.8(6) . . . . ?
C14B C15B Hf1 C2 113.8(2) . . . . ?
C11B C15B Hf1 C2 -132.2(2) . . . . ?
C20B C15B Hf1 C2 -10.3(2) . . . . ?
C14B C15B Hf1 C31 -173.5(2) . . . . ?
C11B C15B Hf1 C31 -59.5(2) . . . . ?
C20B C15B Hf1 C31 62.4(2) . . . . ?
C14B C15B Hf1 C1 79.0(2) . . . . ?
C11B C15B Hf1 C1 -166.9(2) . . . . ?
C20B C15B Hf1 C1 -45.1(2) . . . . ?
C14B C15B Hf1 C11B -114.0 . . . . ?
C20B C15B Hf1 C11B 121.8 . . . . ?
C14B C15B Hf1 C25B -4.6(2) . . . . ?
C11B C15B Hf1 C25B 109.5(3) . . . . ?
C20B C15B Hf1 C25B -128.7(2) . . . . ?
C14B C15B Hf1 C15A 3.5 . . . . ?
C11B C15B Hf1 C15A 117.5 . . . . ?
C20B C15B Hf1 C15A -120.6 . . . . ?
C14B C15B Hf1 C24B -57.1(2) . . . . ?
C11B C15B Hf1 C24B 57.0(2) . . . . ?
C20B C15B Hf1 C24B 178.82(17) . . . . ?
C14B C15B Hf1 C12B -76.1 . . . . ?
C11B C15B Hf1 C12B 38.0 . . . . ?
C20B C15B Hf1 C12B 159.8 . . . . ?
C14B C15B Hf1 C14A -27.8 . . . . ?
C11B C15B Hf1 C14A 86.2 . . . . ?
C20B C15B Hf1 C14A -151.9 . . . . ?
C14B C15B Hf1 C11A -133.6 . . . . ?
C11B C15B Hf1 C11A -19.6 . . . . ?
C20B C15B Hf1 C11A 102.3 . . . . ?
C14B C15B Hf1 C21B 63.5(5) . . . . ?
C11B C15B Hf1 C21B 177.5(5) . . . . ?
C20B C15B Hf1 C21B -60.6(5) . . . . ?
C21B C25B Hf1 C2 37.3(2) . . . . ?
C24B C25B Hf1 C2 150.8(2) . . . . ?
C30B C25B Hf1 C2 -86.4(2) . . . . ?
C21B C25B Hf1 C31 -46.5(3) . . . . ?
C24B C25B Hf1 C31 67.0(3) . . . . ?
C30B C25B Hf1 C31 -170.2(3) . . . . ?
C21B C25B Hf1 C1 66.0(2) . . . . ?
C24B C25B Hf1 C1 179.6(2) . . . . ?
C30B C25B Hf1 C1 -57.6(2) . . . . ?
C21B C25B Hf1 C11B -154.9(2) . . . . ?
C24B C25B Hf1 C11B -41.3(2) . . . . ?
C30B C25B Hf1 C11B 81.5(2) . . . . ?
C21B C25B Hf1 C15B 146.9(3) . . . . ?
C24B C25B Hf1 C15B -99.5(3) . . . . ?
C30B C25B Hf1 C15B 23.3(3) . . . . ?
C21B C25B Hf1 C15A 143.87(18) . . . . ?
C24B C25B Hf1 C15A -102.56(16) . . . . ?
C30B C25B Hf1 C15A 20.22(19) . . . . ?
C21B C25B Hf1 C24B -113.6 . . . . ?
C30B C25B Hf1 C24B 122.8 . . . . ?
C21B C25B Hf1 C12B -158.13(13) . . . . ?
C24B C25B Hf1 C12B -44.57(10) . . . . ?
C30B C25B Hf1 C12B 78.21(12) . . . . ?
C21B C25B Hf1 C14A 163.82(11) . . . . ?
C24B C25B Hf1 C14A -82.62(9) . . . . ?
C30B C25B Hf1 C14A 40.16(13) . . . . ?
C21B C25B Hf1 C11A 177.2(3) . . . . ?
C24B C25B Hf1 C11A -69.2(3) . . . . ?
C30B C25B Hf1 C11A 53.5(4) . . . . ?
C24B C25B Hf1 C21B 113.6 . . . . ?
C30B C25B Hf1 C21B -123.7 . . . . ?
C14A C15A Hf1 C2 156.3(2) . . . . ?
C11A C15A Hf1 C2 -90.4(2) . . . . ?
C20A C15A Hf1 C2 33.1(2) . . . . ?
C14A C15A Hf1 C31 -132.1(2) . . . . ?
C11A C15A Hf1 C31 -18.9(2) . . . . ?
C20A C15A Hf1 C31 104.7(2) . . . . ?
C14A C15A Hf1 C1 122.9(2) . . . . ?
C11A C15A Hf1 C1 -123.9(2) . . . . ?
C20A C15A Hf1 C1 -0.3(2) . . . . ?
C14A C15A Hf1 C11B -90.6 . . . . ?
C11A C15A Hf1 C11B 22.6 . . . . ?
C20A C15A Hf1 C11B 146.2 . . . . ?
C14A C15A Hf1 C15B -135.3 . . . . ?
C11A C15A Hf1 C15B -22.1 . . . . ?
C20A C15A Hf1 C15B 101.5 . . . . ?
C14A C15A Hf1 C25B 38.92(14) . . . . ?
C11A C15A Hf1 C25B 152.14(18) . . . . ?
C20A C15A Hf1 C25B -84.27(17) . . . . ?
C14A C15A Hf1 C24B -2.53(14) . . . . ?
C11A C15A Hf1 C24B 110.70(17) . . . . ?
C20A C15A Hf1 C24B -125.71(14) . . . . ?
C14A C15A Hf1 C12B -47.7 . . . . ?
C11A C15A Hf1 C12B 65.5 . . . . ?
C20A C15A Hf1 C12B -170.9 . . . . ?
C11A C15A Hf1 C14A 113.2 . . . . ?
C20A C15A Hf1 C14A -123.2 . . . . ?
C14A C15A Hf1 C11A -113.2 . . . . ?
C20A C15A Hf1 C11A 123.6 . . . . ?
C14A C15A Hf1 C21B 76.5(3) . . . . ?
C11A C15A Hf1 C21B -170.2(3) . . . . ?
C20A C15A Hf1 C21B -46.7(3) . . . . ?
C25B C24B Hf1 C2 -43.3(3) . . . . ?
C23B C24B Hf1 C2 70.6(3) . . . . ?
C29B C24B Hf1 C2 -165.8(3) . . . . ?
C25B C24B Hf1 C31 -127.3(2) . . . . ?
C23B C24B Hf1 C31 -13.3(2) . . . . ?
C29B C24B Hf1 C31 110.3(2) . . . . ?
C25B C24B Hf1 C1 -0.5(3) . . . . ?
C23B C24B Hf1 C1 113.4(3) . . . . ?
C29B C24B Hf1 C1 -122.9(3) . . . . ?
C25B C24B Hf1 C11B 153.52(15) . . . . ?
C23B C24B Hf1 C11B -92.57(13) . . . . ?
C29B C24B Hf1 C11B 31.06(16) . . . . ?
C25B C24B Hf1 C15B 122.8(2) . . . . ?
C23B C24B Hf1 C15B -123.2(2) . . . . ?
C29B C24B Hf1 C15B 0.4(3) . . . . ?
C23B C24B Hf1 C25B 113.9 . . . . ?
C29B C24B Hf1 C25B -122.5 . . . . ?
C25B C24B Hf1 C15A 103.46(17) . . . . ?
C23B C24B Hf1 C15A -142.63(18) . . . . ?
C29B C24B Hf1 C15A -19.0(2) . . . . ?
C25B C24B Hf1 C12B 138.30(9) . . . . ?
C23B C24B Hf1 C12B -107.79(8) . . . . ?
C29B C24B Hf1 C12B 15.83(11) . . . . ?
C25B C24B Hf1 C14A 102.10(10) . . . . ?
C23B C24B Hf1 C14A -143.99(10) . . . . ?
C29B C24B Hf1 C14A -20.36(13) . . . . ?
C25B C24B Hf1 C11A 145.4(2) . . . . ?
C23B C24B Hf1 C11A -100.70(18) . . . . ?
C29B C24B Hf1 C11A 22.9(2) . . . . ?
C25B C24B Hf1 C21B -37.5 . . . . ?
C23B C24B Hf1 C21B 76.4 . . . . ?
C29B C24B Hf1 C21B -160.0 . . . . ?
C11B C12B Hf1 C2 -24.4(3) . . . . ?
C13B C12B Hf1 C2 90.4(3) . . . . ?
C17B C12B Hf1 C2 -145.3(3) . . . . ?
C11B C12B Hf1 C31 46.6(2) . . . . ?
C13B C12B Hf1 C31 161.4(2) . . . . ?
C17B C12B Hf1 C31 -74.3(2) . . . . ?
C11B C12B Hf1 C1 -72.7(3) . . . . ?
C13B C12B Hf1 C1 42.1(3) . . . . ?
C17B C12B Hf1 C1 166.4(3) . . . . ?
C13B C12B Hf1 C11B 114.8 . . . . ?
C17B C12B Hf1 C11B -120.9 . . . . ?
C11B C12B Hf1 C15B -38.5 . . . . ?
C13B C12B Hf1 C15B 76.3 . . . . ?
C17B C12B Hf1 C15B -159.5 . . . . ?
C11B C12B Hf1 C25B 176.35(14) . . . . ?
C13B C12B Hf1 C25B -68.85(11) . . . . ?
C17B C12B Hf1 C25B 55.42(14) . . . . ?
C11B C12B Hf1 C15A -60.3 . . . . ?
C13B C12B Hf1 C15A 54.5 . . . . ?
C17B C12B Hf1 C15A 178.8 . . . . ?
C11B C12B Hf1 C24B 154.09(10) . . . . ?
C13B C12B Hf1 C24B -91.12(8) . . . . ?
C17B C12B Hf1 C24B 33.15(12) . . . . ?
C11B C12B Hf1 C14A -100.6 . . . . ?
C13B C12B Hf1 C14A 14.2 . . . . ?
C17B C12B Hf1 C14A 138.4 . . . . ?
C11B C12B Hf1 C11A -18.7 . . . . ?
C13B C12B Hf1 C11A 96.1 . . . . ?
C17B C12B Hf1 C11A -139.6 . . . . ?
C11B C12B Hf1 C21B 159.1(2) . . . . ?
C13B C12B Hf1 C21B -86.1(2) . . . . ?
C17B C12B Hf1 C21B 38.2(2) . . . . ?
C15A C14A Hf1 C2 -27.0(2) . . . . ?
C13A C14A Hf1 C2 -140.9(2) . . . . ?
C19A C14A Hf1 C2 94.9(2) . . . . ?
C15A C14A Hf1 C31 61.3(3) . . . . ?
C13A C14A Hf1 C31 -52.6(3) . . . . ?
C19A C14A Hf1 C31 -176.7(3) . . . . ?
C15A C14A Hf1 C1 -56.2(2) . . . . ?
C13A C14A Hf1 C1 -170.1(2) . . . . ?
C19A C14A Hf1 C1 65.7(2) . . . . ?
C15A C14A Hf1 C11B 60.9 . . . . ?
C13A C14A Hf1 C11B -53.0 . . . . ?
C19A C14A Hf1 C11B -177.2 . . . . ?
C15A C14A Hf1 C15B 17.1 . . . . ?
C13A C14A Hf1 C15B -96.8 . . . . ?
C19A C14A Hf1 C15B 139.1 . . . . ?
C15A C14A Hf1 C25B -149.61(12) . . . . ?
C13A C14A Hf1 C25B 96.49(10) . . . . ?
C19A C14A Hf1 C25B -27.69(13) . . . . ?
C13A C14A Hf1 C15A -113.9 . . . . ?
C19A C14A Hf1 C15A 121.9 . . . . ?
C15A C14A Hf1 C24B 177.99(11) . . . . ?
C13A C14A Hf1 C24B 64.09(8) . . . . ?
C19A C14A Hf1 C24B -60.09(11) . . . . ?
C15A C14A Hf1 C12B 103.1 . . . . ?
C13A C14A Hf1 C12B -10.8 . . . . ?
C19A C14A Hf1 C12B -134.9 . . . . ?
C15A C14A Hf1 C11A 38.0 . . . . ?
C13A C14A Hf1 C11A -75.9 . . . . ?
C19A C14A Hf1 C11A 159.9 . . . . ?
C15A C14A Hf1 C21B -138.21(19) . . . . ?
C13A C14A Hf1 C21B 107.89(17) . . . . ?
C19A C14A Hf1 C21B -16.3(2) . . . . ?
C12A C11A Hf1 C2 -156.8(2) . . . . ?
C15A C11A Hf1 C2 89.0(2) . . . . ?
C16A C11A Hf1 C2 -32.9(2) . . . . ?
C12A C11A Hf1 C31 -84.3(2) . . . . ?
C15A C11A Hf1 C31 161.4(2) . . . . ?
C16A C11A Hf1 C31 39.5(2) . . . . ?
C12A C11A Hf1 C1 169.7(2) . . . . ?
C15A C11A Hf1 C1 55.4(2) . . . . ?
C16A C11A Hf1 C1 -66.5(2) . . . . ?
C12A C11A Hf1 C11B -6.7 . . . . ?
C15A C11A Hf1 C11B -121.0 . . . . ?
C16A C11A Hf1 C11B 117.1 . . . . ?
C12A C11A Hf1 C15B 137.0 . . . . ?
C15A C11A Hf1 C15B 22.7 . . . . ?
C16A C11A Hf1 C15B -99.2 . . . . ?
C12A C11A Hf1 C25B 59.8(3) . . . . ?
C15A C11A Hf1 C25B -54.4(3) . . . . ?
C16A C11A Hf1 C25B -176.3(3) . . . . ?
C12A C11A Hf1 C15A 114.3 . . . . ?
C16A C11A Hf1 C15A -121.9 . . . . ?
C12A C11A Hf1 C24B 17.51(16) . . . . ?
C15A C11A Hf1 C24B -96.76(18) . . . . ?
C16A C11A Hf1 C24B 141.36(15) . . . . ?
C12A C11A Hf1 C12B 27.2 . . . . ?
C15A C11A Hf1 C12B -87.1 . . . . ?
C16A C11A Hf1 C12B 151.0 . . . . ?
C12A C11A Hf1 C14A 76.4 . . . . ?
C15A C11A Hf1 C14A -37.9 . . . . ?
C16A C11A Hf1 C14A -159.8 . . . . ?
C12A C11A Hf1 C21B -136.5(17) . . . . ?
C15A C11A Hf1 C21B 109.2(17) . . . . ?
C16A C11A Hf1 C21B -12.7(17) . . . . ?
C25B C21B Hf1 C2 -145.8(2) . . . . ?
C22B C21B Hf1 C2 99.3(2) . . . . ?
C26B C21B Hf1 C2 -24.3(2) . . . . ?
C25B C21B Hf1 C31 142.6(2) . . . . ?
C22B C21B Hf1 C31 27.7(2) . . . . ?
C26B C21B Hf1 C31 -95.9(2) . . . . ?
C25B C21B Hf1 C1 -111.6(2) . . . . ?
C22B C21B Hf1 C1 133.5(2) . . . . ?
C26B C21B Hf1 C1 9.9(2) . . . . ?
C25B C21B Hf1 C11B 78.9(6) . . . . ?
C22B C21B Hf1 C11B -36.0(6) . . . . ?
C26B C21B Hf1 C11B -159.6(5) . . . . ?
C25B C21B Hf1 C15B -95.9(5) . . . . ?
C22B C21B Hf1 C15B 149.2(5) . . . . ?
C26B C21B Hf1 C15B 25.6(5) . . . . ?
C22B C21B Hf1 C25B -114.9 . . . . ?
C26B C21B Hf1 C25B 121.5 . . . . ?
C25B C21B Hf1 C15A -65.2(3) . . . . ?
C22B C21B Hf1 C15A 179.9(3) . . . . ?
C26B C21B Hf1 C15A 56.3(3) . . . . ?
C25B C21B Hf1 C24B 38.0 . . . . ?
C22B C21B Hf1 C24B -76.9 . . . . ?
C26B C21B Hf1 C24B 159.5 . . . . ?
C25B C21B Hf1 C12B 31.77(19) . . . . ?
C22B C21B Hf1 C12B -83.1(2) . . . . ?
C26B C21B Hf1 C12B 153.26(17) . . . . ?
C25B C21B Hf1 C14A -21.42(15) . . . . ?
C22B C21B Hf1 C14A -136.33(18) . . . . ?
C26B C21B Hf1 C14A 100.07(17) . . . . ?
C25B C21B Hf1 C11A -166.1(17) . . . . ?
C22B C21B Hf1 C11A 79.0(17) . . . . ?
C26B C21B Hf1 C11A -44.6(17) . . . . ?
C2 C1 Si1 C7A 65.4(14) . . . . ?
Hf1 C1 Si1 C7A -114.3(19) . . . . ?
C2 C1 Si1 C6B -61.8(16) . . . . ?
Hf1 C1 Si1 C6B 119(2) . . . . ?
C2 C1 Si1 C6A -53.3(14) . . . . ?
Hf1 C1 Si1 C6A 127.1(19) . . . . ?
C2 C1 Si1 C5B 167.5(15) . . . . ?
Hf1 C1 Si1 C5B -12(2) . . . . ?
C2 C1 Si1 C7B 52.3(13) . . . . ?
Hf1 C1 Si1 C7B -127.3(19) . . . . ?
C2 C1 Si1 C5A -169.3(13) . . . . ?
Hf1 C1 Si1 C5A 11(2) . . . . ?
C3 C4 Si2 C10A 175(3) . . . . ?
C3 C4 Si2 C8A 55(4) . . . . ?
C3 C4 Si2 C8B 44(4) . . . . ?
C3 C4 Si2 C9B -85(4) . . . . ?
C3 C4 Si2 C10B 158(4) . . . . ?
C3 C4 Si2 C9A -58(4) . . . . ?
