#------------------------------------------------------------------------------
#$Date: 2016-03-21 11:06:21 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178680 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/91/4079187.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_4079187
loop_
_publ_author_name
'Semproni, Scott P.'
'Margulieux, Grant W.'
'Chirik, Paul J.'
_publ_section_title
;
 Di- and Tetrametallic Hafnocene Oxamidides Prepared from CO-Induced
 N2Bond Cleavage and Thermal Rearrangement to Hafnocene Cyanide
 Derivatives
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              6278
_journal_paper_doi               10.1021/om3005542
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C50 H76 Hf2 N2 O3.92 Si2'
_chemical_formula_weight         1181.29
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 133.6660(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.222(3)
_cell_length_b                   9.6875(9)
_cell_length_c                   22.409(2)
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.29
_cell_volume                     4903.0(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP3 (Farraguia, 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Giacavazzo, 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 'ACTA 50'
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0138
_diffrn_reflns_av_sigmaI/netI    0.0135
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            20184
_diffrn_reflns_theta_full        'ACTA 50'
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    4.325
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6180
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       diamond
_exptl_crystal_F_000             2373.6
_exptl_crystal_size_max          0.254
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.116
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.221
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         5508
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.221
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0194
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0083P)²+15.9896P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0390
_refine_ls_wR_factor_ref         0.0394
_reflns_number_gt                5112
_reflns_number_total             5508
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            om3005542_si_003.cif
_cod_data_source_block           sps70
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4079187
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 -0.02092(11) 1.0483(2) 0.12968(15) 0.0156(5) Uani 1 1 d . A .
C1S C 0.2883(2) 0.2532(5) 0.3587(3) 0.0706(15) Uani 1 1 d . . .
H1S1 H 0.2473 0.2889 0.3216 0.085 Uiso 1 1 calc R . .
H1S2 H 0.3162 0.3303 0.3927 0.085 Uiso 1 1 calc R . .
C2 C -0.04440(11) 0.9322(2) 0.07631(15) 0.0156(5) Uani 1 1 d . A .
C2S C 0.27782(15) 0.0531(4) 0.2948(2) 0.0477(9) Uani 1 1 d . . .
H2S1 H 0.3053 -0.0095 0.2999 0.057 Uiso 1 1 calc R . .
H2S2 H 0.2383 0.0463 0.2379 0.057 Uiso 1 1 calc R . .
C3 C -0.00207(11) 0.8898(3) 0.07251(14) 0.0155(5) Uani 1 1 d . A .
C3S C 0.27406(15) 0.0134(5) 0.3575(2) 0.0513(10) Uani 1 1 d . . .
H3S1 H 0.2326 -0.0059 0.3294 0.062 Uiso 1 1 calc R . .
H3S2 H 0.2986 -0.0689 0.3896 0.062 Uiso 1 1 calc R . .
C4 C 0.04820(11) 0.9777(3) 0.12763(15) 0.0164(5) Uani 1 1 d . A .
C4S C 0.2978(2) 0.1395(4) 0.4126(3) 0.0572(11) Uani 1 1 d . . .
H4S1 H 0.2754 0.1573 0.4282 0.069 Uiso 1 1 calc R . .
H4S2 H 0.3403 0.1286 0.4632 0.069 Uiso 1 1 calc R . .
C5 C 0.03622(11) 1.0756(2) 0.16182(15) 0.0168(5) Uani 1 1 d . A .
C6 C -0.05400(12) 1.1344(3) 0.14230(17) 0.0214(5) Uani 1 1 d . . .
H6A H -0.0560 1.0854 0.1786 0.032 Uiso 1 1 calc R . .
H6B H -0.0942 1.1516 0.0889 0.032 Uiso 1 1 calc R . .
H6C H -0.0335 1.2226 0.1676 0.032 Uiso 1 1 calc R . .
C7 C -0.10617(11) 0.8778(3) 0.02678(16) 0.0202(5) Uani 1 1 d . . .
H7A H -0.1213 0.9120 0.0504 0.030 Uiso 1 1 calc R . .
H7B H -0.1053 0.7767 0.0281 0.030 Uiso 1 1 calc R . .
H7C H -0.1320 0.9094 -0.0304 0.030 Uiso 1 1 calc R . .
C8 C 0.10410(11) 0.9774(3) 0.14399(16) 0.0205(5) Uani 1 1 d . . .
H8A H 0.1213 0.8846 0.1604 0.031 Uiso 1 1 calc R . .
H8B H 0.1327 1.0428 0.1884 0.031 Uiso 1 1 calc R . .
H8C H 0.0945 1.0049 0.0938 0.031 Uiso 1 1 calc R . .
C9 C 0.07427(12) 1.1971(3) 0.21394(16) 0.0208(5) Uani 1 1 d . . .
H9A H 0.0662 1.2728 0.1783 0.031 Uiso 1 1 calc R . .
H9B H 0.1161 1.1708 0.2514 0.031 Uiso 1 1 calc R . .
H9C H 0.0654 1.2273 0.2462 0.031 Uiso 1 1 calc R . .
C10 C -0.07554(12) 0.6467(3) -0.05206(16) 0.0222(6) Uani 1 1 d . A .
H10A H -0.0723 0.5713 -0.0779 0.033 Uiso 1 1 calc R . .
H10B H -0.1007 0.7198 -0.0927 0.033 Uiso 1 1 calc R . .
H10C H -0.0931 0.6118 -0.0319 0.033 Uiso 1 1 calc R . .
C11 C 0.04597(12) 0.7157(3) 0.01200(17) 0.0228(6) Uani 1 1 d . A .
H11A H 0.0877 0.7038 0.0631 0.034 Uiso 1 1 calc R . .
H11B H 0.0410 0.8030 -0.0142 0.034 Uiso 1 1 calc R . .
H11C H 0.0336 0.6390 -0.0256 0.034 Uiso 1 1 calc R . .
C12 C 0.01004(11) 0.5856(2) 0.16436(15) 0.0151(5) Uani 1 1 d . A .
H12 H -0.0311 0.5707 0.1307 0.018 Uiso 1 1 calc R . .
C13 C 0.03727(11) 0.6278(2) 0.13574(15) 0.0153(5) Uani 1 1 d . A .
C14 C 0.09877(11) 0.6417(2) 0.20794(15) 0.0154(5) Uani 1 1 d . A .
H14 H 0.1279 0.6728 0.2086 0.018 Uiso 1 1 calc R . .
C15 C 0.11016(10) 0.6021(2) 0.27913(15) 0.0146(5) Uani 1 1 d . . .
C16 C 0.05468(10) 0.5696(2) 0.25119(15) 0.0143(5) Uani 1 1 d . A .
H16 H 0.0483 0.5414 0.2852 0.017 Uiso 1 1 calc R . .
C17 C 0.17023(11) 0.5754(3) 0.36531(15) 0.0169(5) Uani 1 1 d . . .
C18 C 0.18087(12) 0.4183(3) 0.37310(17) 0.0272(6) Uani 1 1 d . . .
H18A H 0.1505 0.3709 0.3674 0.041 Uiso 1 1 calc R . .
H18B H 0.2201 0.3972 0.4272 0.041 Uiso 1 1 calc R . .
H18C H 0.1789 0.3868 0.3296 0.041 Uiso 1 1 calc R . .
C19 C 0.22037(11) 0.6469(3) 0.37904(17) 0.0258(6) Uani 1 1 d . . .
H19A H 0.2216 0.6114 0.3393 0.039 Uiso 1 1 calc R . .
H19B H 0.2583 0.6282 0.4352 0.039 Uiso 1 1 calc R . .
H19C H 0.2133 0.7467 0.3714 0.039 Uiso 1 1 calc R . .
C20 C 0.17176(11) 0.6203(3) 0.43238(15) 0.0207(5) Uani 1 1 d . . .
H20A H 0.1665 0.7205 0.4298 0.031 Uiso 1 1 calc R . .
H20B H 0.2100 0.5948 0.4867 0.031 Uiso 1 1 calc R . .
H20C H 0.1398 0.5741 0.4235 0.031 Uiso 1 1 calc R . .
N1 N 0.1328(3) 0.9232(9) 0.3271(4) 0.0257(11) Uani 0.462(6) 1 d P A 1
C21 C 0.1548(4) 0.9855(11) 0.3632(6) 0.0257(11) Uani 0.462(6) 1 d P A 1
O2 O 0.19316(18) 1.0625(4) 0.4231(3) 0.0257(11) Uani 0.462(6) 1 d P A 1
C22 C 0.1193(2) 0.9144(7) 0.3122(3) 0.0091(10) Uiso 0.538(6) 1 d P A 2
N2 N 0.16740(18) 0.9752(6) 0.3738(3) 0.0091(10) Uiso 0.538(6) 1 d P A 2
Hf1 Hf 0.040308(4) 0.825864(10) 0.211157(6) 0.01221(3) Uani 1 1 d . . .
O1 O 0.0000 0.8380(2) 0.2500 0.0170(5) Uani 1 2 d S . .
O1S O 0.29908(10) 0.1923(3) 0.31242(15) 0.0463(6) Uani 1 1 d . . .
Si1 Si -0.00032(3) 0.71771(7) 0.03618(4) 0.01646(14) Uani 1 1 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'
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'
O O 0.0106 0.0060 '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'
H H 0.0000 0.0000 '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_3
C5 C1 C2 108.2(2) .
C5 C1 C6 126.3(2) .
C2 C1 C6 125.2(2) .
C5 C1 Hf1 74.97(14) .
C2 C1 Hf1 68.81(13) .
C6 C1 Hf1 126.51(16) .
O1S C1S C4S 105.5(3) .
C1 C2 C3 108.3(2) .
C1 C2 C7 123.4(2) .
C3 C2 C7 128.0(2) .
C1 C2 Hf1 78.87(14) .
C3 C2 Hf1 72.76(13) .
C7 C2 Hf1 119.85(16) .
O1S C2S C3S 107.2(3) .
C4 C3 C2 106.5(2) .
C4 C3 Si1 124.24(18) .
C2 C3 Si1 125.64(18) .
C4 C3 Hf1 75.37(13) .
C2 C3 Hf1 73.39(13) .
Si1 C3 Hf1 99.94(10) .
C4S C3S C2S 103.9(3) .
C5 C4 C3 108.8(2) .
C5 C4 C8 123.9(2) .
C3 C4 C8 127.1(2) .
C5 C4 Hf1 77.99(14) .
C3 C4 Hf1 71.44(13) .
C8 C4 Hf1 120.37(16) .
C1S C4S C3S 102.7(4) .
C1 C5 C4 108.1(2) .
C1 C5 C9 125.9(2) .
C4 C5 C9 125.6(2) .
C1 C5 Hf1 73.72(14) .
C4 C5 Hf1 70.02(14) .
C9 C5 Hf1 127.87(17) .
C16 C12 C13 108.7(2) .
C16 C12 Hf1 78.11(14) .
C13 C12 Hf1 75.42(14) .
C14 C13 C12 105.6(2) .
C14 C13 Si1 123.63(18) .
C12 C13 Si1 126.10(18) .
C14 C13 Hf1 76.64(13) .
C12 C13 Hf1 71.10(13) .
Si1 C13 Hf1 98.51(10) .
C13 C14 C15 110.1(2) .
C13 C14 Hf1 70.95(13) .
C15 C14 Hf1 77.89(13) .
C16 C15 C14 106.4(2) .
C16 C15 C17 125.8(2) .
C14 C15 C17 127.1(2) .
C16 C15 Hf1 70.19(13) .
C14 C15 Hf1 70.75(13) .
C17 C15 Hf1 131.72(15) .
C15 C16 C12 109.1(2) .
C15 C16 Hf1 78.70(14) .
C12 C16 Hf1 69.27(13) .
C15 C17 C20 111.9(2) .
C15 C17 C19 111.7(2) .
C20 C17 C19 109.8(2) .
C15 C17 C18 107.0(2) .
C20 C17 C18 108.1(2) .
C19 C17 C18 108.2(2) .
C21 N1 Hf1 153.8(10) .
N1 C21 O2 170.9(13) .
N2 C22 Hf1 177.3(6) .
O1 Hf1 C22 97.75(18) .
O1 Hf1 N1 99.13(19) .
C22 Hf1 N1 1.7(4) .
O1 Hf1 C12 94.02(9) .
C22 Hf1 C12 132.84(19) .
N1 Hf1 C12 131.5(2) .
O1 Hf1 C3 126.20(6) .
C22 Hf1 C3 118.27(19) .
N1 Hf1 C3 117.90(19) .
C12 Hf1 C3 89.23(8) .
O1 Hf1 C2 92.56(6) .
C22 Hf1 C2 128.84(19) .
N1 Hf1 C2 129.62(19) .
C12 Hf1 C2 95.80(8) .
C3 Hf1 C2 33.85(8) .
O1 Hf1 C13 127.16(8) .
C22 Hf1 C13 121.22(19) .
N1 Hf1 C13 119.5(2) .
C12 Hf1 C13 33.48(8) .
C3 Hf1 C13 66.88(8) .
C2 Hf1 C13 89.11(8) .
O1 Hf1 C4 135.55(8) .
C22 Hf1 C4 85.22(19) .
N1 Hf1 C4 84.97(19) .
C12 Hf1 C4 116.19(8) .
C3 Hf1 C4 33.19(8) .
C2 Hf1 C4 54.70(8) .
C13 Hf1 C4 85.64(8) .
O1 Hf1 C16 85.06(9) .
C22 Hf1 C16 103.35(19) .
N1 Hf1 C16 102.39(19) .
C12 Hf1 C16 32.62(8) .
C3 Hf1 C16 119.55(8) .
C2 Hf1 C16 127.47(8) .
C13 Hf1 C16 54.16(8) .
C4 Hf1 C16 137.62(8) .
O1 Hf1 C14 137.08(8) .
C22 Hf1 C14 89.19(19) .
N1 Hf1 C14 87.5(2) .
C12 Hf1 C14 53.59(8) .
C3 Hf1 C14 85.03(8) .
C2 Hf1 C14 115.57(8) .
C13 Hf1 C14 32.41(7) .
C4 Hf1 C14 87.08(8) .
C16 Hf1 C14 52.26(7) .
O1 Hf1 C1 82.94(8) .
C22 Hf1 C1 99.67(19) .
N1 Hf1 C1 100.8(2) .
C12 Hf1 C1 127.11(8) .
C3 Hf1 C1 54.27(8) .
C2 Hf1 C1 32.32(8) .
C13 Hf1 C1 119.36(8) .
C4 Hf1 C1 53.07(8) .
C16 Hf1 C1 155.26(8) .
C14 Hf1 C1 137.69(7) .
O1 Hf1 C5 105.75(9) .
C22 Hf1 C5 75.65(19) .
N1 Hf1 C5 76.32(19) .
C12 Hf1 C5 143.14(8) .
C3 Hf1 C5 53.98(8) .
C2 Hf1 C5 53.38(8) .
C13 Hf1 C5 116.85(8) .
C4 Hf1 C5 31.99(8) .
C16 Hf1 C5 169.18(8) .
C14 Hf1 C5 116.96(8) .
C1 Hf1 C5 31.31(8) .
Hf1 O1 Hf1 173.17(14) 2
C1S O1S C2S 107.2(3) .
C11 Si1 C10 110.46(12) .
C11 Si1 C13 111.62(12) .
C10 Si1 C13 112.73(12) .
C11 Si1 C3 113.44(12) .
C10 Si1 C3 113.29(11) .
C13 Si1 C3 94.50(11) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C5 1.413(3) .
C1 C2 1.422(3) .
C1 C6 1.499(3) .
C1 Hf1 2.610(2) .
C1S O1S 1.419(5) .
C1S C4S 1.506(5) .
C2 C3 1.442(3) .
C2 C7 1.508(3) .
C2 Hf1 2.480(2) .
C2S O1S 1.432(5) .
C2S C3S 1.538(5) .
C3 C4 1.428(3) .
C3 Si1 1.872(3) .
C3 Hf1 2.472(2) .
C3S C4S 1.518(6) .
C4 C5 1.422(3) .
C4 C8 1.515(3) .
C4 Hf1 2.523(2) .
C5 C9 1.499(3) .
C5 Hf1 2.626(2) .
C10 Si1 1.867(3) .
C11 Si1 1.861(3) .
C12 C16 1.417(3) .
C12 C13 1.433(3) .
C12 Hf1 2.458(2) .
C13 C14 1.426(3) .
C13 Si1 1.870(3) .
C13 Hf1 2.515(2) .
C14 C15 1.427(3) .
C14 Hf1 2.589(2) .
C15 C16 1.412(3) .
C15 C17 1.521(3) .
C15 Hf1 2.681(2) .
C16 Hf1 2.572(2) .
C17 C20 1.533(3) .
C17 C19 1.536(4) .
C17 C18 1.542(4) .
N1 C21 0.849(11) .
N1 Hf1 2.370(7) .
C21 O2 1.255(11) .
C22 N2 1.283(7) .
C22 Hf1 2.058(5) .
Hf1 O1 1.9667(2) .
O1 Hf1 1.9667(2) 2
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C5 C1 C2 C3 -2.3(3)
C6 C1 C2 C3 172.0(2)
Hf1 C1 C2 C3 -67.47(16)
C5 C1 C2 C7 -176.3(2)
C6 C1 C2 C7 -1.9(4)
Hf1 C1 C2 C7 118.5(2)
C5 C1 C2 Hf1 65.13(17)
C6 C1 C2 Hf1 -120.5(2)
C1 C2 C3 C4 2.9(3)
C7 C2 C3 C4 176.5(2)
Hf1 C2 C3 C4 -68.70(16)
C1 C2 C3 Si1 162.05(17)
C7 C2 C3 Si1 -24.3(4)
Hf1 C2 C3 Si1 90.45(17)
C1 C2 C3 Hf1 71.61(17)
C7 C2 C3 Hf1 -114.8(2)
O1S C2S C3S C4S -2.6(4)
C2 C3 C4 C5 -2.4(3)
Si1 C3 C4 C5 -161.92(17)
Hf1 C3 C4 C5 -69.73(17)
C2 C3 C4 C8 -178.2(2)
Si1 C3 C4 C8 22.3(4)
Hf1 C3 C4 C8 114.5(2)
C2 C3 C4 Hf1 67.33(16)
Si1 C3 C4 Hf1 -92.18(17)
O1S C1S C4S C3S -36.1(5)
C2S C3S C4S C1S 22.7(4)
C2 C1 C5 C4 0.8(3)
C6 C1 C5 C4 -173.5(2)
Hf1 C1 C5 C4 61.99(17)
C2 C1 C5 C9 173.5(2)
C6 C1 C5 C9 -0.8(4)
Hf1 C1 C5 C9 -125.3(2)
C2 C1 C5 Hf1 -61.15(16)
C6 C1 C5 Hf1 124.5(2)
C3 C4 C5 C1 1.0(3)
C8 C4 C5 C1 176.9(2)
Hf1 C4 C5 C1 -64.39(17)
C3 C4 C5 C9 -171.7(2)
C8 C4 C5 C9 4.2(4)
Hf1 C4 C5 C9 122.9(2)
C3 C4 C5 Hf1 65.39(17)
C8 C4 C5 Hf1 -118.7(2)
C16 C12 C13 C14 -2.2(3)
Hf1 C12 C13 C14 69.55(16)
C16 C12 C13 Si1 -158.55(18)
Hf1 C12 C13 Si1 -86.78(18)
C16 C12 C13 Hf1 -71.77(17)
C12 C13 C14 C15 3.1(3)
Si1 C13 C14 C15 160.14(17)
Hf1 C13 C14 C15 68.73(17)
C12 C13 C14 Hf1 -65.66(16)
Si1 C13 C14 Hf1 91.41(17)
C13 C14 C15 C16 -2.7(3)
Hf1 C14 C15 C16 61.53(16)
C13 C14 C15 C17 167.4(2)
Hf1 C14 C15 C17 -128.3(2)
C13 C14 C15 Hf1 -64.27(17)
C14 C15 C16 C12 1.3(3)
C17 C15 C16 C12 -169.0(2)
Hf1 C15 C16 C12 63.19(17)
C14 C15 C16 Hf1 -61.90(16)
C17 C15 C16 Hf1 127.8(2)
C13 C12 C16 C15 0.6(3)
Hf1 C12 C16 C15 -69.36(17)
C13 C12 C16 Hf1 69.95(17)
C16 C15 C17 C20 -46.2(3)
C14 C15 C17 C20 145.5(2)
Hf1 C15 C17 C20 48.6(3)
C16 C15 C17 C19 -169.7(2)
C14 C15 C17 C19 22.0(3)
Hf1 C15 C17 C19 -74.9(3)
C16 C15 C17 C18 72.1(3)
C14 C15 C17 C18 -96.3(3)
Hf1 C15 C17 C18 166.83(18)
C21 N1 Hf1 O1 -53(2)
C21 N1 Hf1 C22 -16(10)
C21 N1 Hf1 C12 -157(2)
C21 N1 Hf1 C3 87(2)
C21 N1 Hf1 C2 48(2)
C21 N1 Hf1 C13 165(2)
C21 N1 Hf1 C4 82(2)
C21 N1 Hf1 C16 -140(2)
C21 N1 Hf1 C14 170(2)
C21 N1 Hf1 C1 32(2)
C21 N1 Hf1 C5 51(2)
C16 C12 Hf1 O1 -74.34(14)
C13 C12 Hf1 O1 172.49(13)
C16 C12 Hf1 C22 30.1(3)
C13 C12 Hf1 C22 -83.1(3)
C16 C12 Hf1 N1 31.6(3)
C13 C12 Hf1 N1 -81.6(3)
C16 C12 Hf1 C3 159.42(14)
C13 C12 Hf1 C3 46.25(14)
C16 C12 Hf1 C2 -167.33(14)
C13 C12 Hf1 C2 79.51(14)
C16 C12 Hf1 C13 113.2(2)
C16 C12 Hf1 C4 139.35(14)
C13 C12 Hf1 C4 26.18(16)
C13 C12 Hf1 C16 -113.2(2)
C16 C12 Hf1 C14 75.02(15)
C13 C12 Hf1 C14 -38.14(13)
C16 C12 Hf1 C1 -158.52(13)
C13 C12 Hf1 C1 88.31(16)
C16 C12 Hf1 C5 162.46(14)
C13 C12 Hf1 C5 49.3(2)
C4 C3 Hf1 O1 119.80(15)
C2 C3 Hf1 O1 7.21(18)
Si1 C3 Hf1 O1 -117.19(11)
C4 C3 Hf1 C22 -5.9(3)
C2 C3 Hf1 C22 -118.5(2)
Si1 C3 Hf1 C22 117.1(2)
C4 C3 Hf1 N1 -7.8(3)
C2 C3 Hf1 N1 -120.4(3)
Si1 C3 Hf1 N1 115.2(2)
C4 C3 Hf1 C12 -145.78(15)
C2 C3 Hf1 C12 101.63(14)
Si1 C3 Hf1 C12 -22.77(10)
C4 C3 Hf1 C2 112.6(2)
Si1 C3 Hf1 C2 -124.41(18)
C4 C3 Hf1 C13 -120.10(16)
C2 C3 Hf1 C13 127.31(15)
Si1 C3 Hf1 C13 2.91(9)
C2 C3 Hf1 C4 -112.6(2)
Si1 C3 Hf1 C4 123.00(18)
C4 C3 Hf1 C16 -133.19(14)
C2 C3 Hf1 C16 114.22(14)
Si1 C3 Hf1 C16 -10.19(13)
C4 C3 Hf1 C14 -92.27(15)
C2 C3 Hf1 C14 155.14(14)
Si1 C3 Hf1 C14 30.73(10)
C4 C3 Hf1 C1 75.38(15)
C2 C3 Hf1 C1 -37.21(13)
Si1 C3 Hf1 C1 -161.62(14)
C4 C3 Hf1 C5 36.48(14)
C2 C3 Hf1 C5 -76.11(15)
Si1 C3 Hf1 C5 159.48(14)
C1 C2 Hf1 O1 72.50(15)
C3 C2 Hf1 O1 -174.18(15)
C7 C2 Hf1 O1 -49.76(19)
C1 C2 Hf1 C22 -29.6(3)
C3 C2 Hf1 C22 83.7(3)
C7 C2 Hf1 C22 -151.8(3)
C1 C2 Hf1 N1 -31.6(3)
C3 C2 Hf1 N1 81.8(3)
C7 C2 Hf1 N1 -153.8(3)
C1 C2 Hf1 C12 166.80(14)
C3 C2 Hf1 C12 -79.87(14)
C7 C2 Hf1 C12 44.55(19)
C1 C2 Hf1 C3 -113.3(2)
C7 C2 Hf1 C3 124.4(3)
C1 C2 Hf1 C13 -160.34(14)
C3 C2 Hf1 C13 -47.02(14)
C7 C2 Hf1 C13 77.40(19)
C1 C2 Hf1 C4 -75.06(15)
C3 C2 Hf1 C4 38.27(13)
C7 C2 Hf1 C4 162.7(2)
C1 C2 Hf1 C16 158.23(13)
C3 C2 Hf1 C16 -88.44(15)
C7 C2 Hf1 C16 36.0(2)
C1 C2 Hf1 C14 -140.99(13)
C3 C2 Hf1 C14 -27.67(16)
C7 C2 Hf1 C14 96.75(19)
C3 C2 Hf1 C1 113.3(2)
C7 C2 Hf1 C1 -122.3(3)
C1 C2 Hf1 C5 -35.29(13)
C3 C2 Hf1 C5 78.04(15)
C7 C2 Hf1 C5 -157.5(2)
C14 C13 Hf1 O1 -121.38(13)
C12 C13 Hf1 O1 -9.41(17)
Si1 C13 Hf1 O1 115.93(9)
C14 C13 Hf1 C22 9.7(3)
C12 C13 Hf1 C22 121.7(2)
Si1 C13 Hf1 C22 -113.0(2)
C14 C13 Hf1 N1 9.7(3)
C12 C13 Hf1 N1 121.7(2)
Si1 C13 Hf1 N1 -113.0(2)
C14 C13 Hf1 C12 -112.0(2)
Si1 C13 Hf1 C12 125.34(18)
C14 C13 Hf1 C3 119.80(15)
C12 C13 Hf1 C3 -128.24(16)
Si1 C13 Hf1 C3 -2.90(9)
C14 C13 Hf1 C2 146.10(14)
C12 C13 Hf1 C2 -101.94(14)
Si1 C13 Hf1 C2 23.40(10)
C14 C13 Hf1 C4 91.43(14)
C12 C13 Hf1 C4 -156.60(15)
Si1 C13 Hf1 C4 -31.26(10)
C14 C13 Hf1 C16 -74.28(14)
C12 C13 Hf1 C16 37.69(13)
Si1 C13 Hf1 C16 163.03(14)
C12 C13 Hf1 C14 112.0(2)
Si1 C13 Hf1 C14 -122.69(18)
C14 C13 Hf1 C1 134.19(13)
C12 C13 Hf1 C1 -113.85(14)
Si1 C13 Hf1 C1 11.50(13)
C14 C13 Hf1 C5 98.67(15)
C12 C13 Hf1 C5 -149.36(14)
Si1 C13 Hf1 C5 -24.02(13)
C5 C4 Hf1 O1 25.81(18)
C3 C4 Hf1 O1 -88.99(15)
C8 C4 Hf1 O1 148.29(16)
C5 C4 Hf1 C22 -70.4(2)
C3 C4 Hf1 C22 174.8(2)
C8 C4 Hf1 C22 52.1(3)
C5 C4 Hf1 N1 -72.1(2)
C3 C4 Hf1 N1 173.1(2)
C8 C4 Hf1 N1 50.4(3)
C5 C4 Hf1 C12 153.61(14)
C3 C4 Hf1 C12 38.81(16)
C8 C4 Hf1 C12 -83.9(2)
C5 C4 Hf1 C3 114.8(2)
C8 C4 Hf1 C3 -122.7(3)
C5 C4 Hf1 C2 75.75(15)
C3 C4 Hf1 C2 -39.06(14)
C8 C4 Hf1 C2 -161.8(2)
C5 C4 Hf1 C13 167.74(15)
C3 C4 Hf1 C13 52.94(15)
C8 C4 Hf1 C13 -69.78(19)
C5 C4 Hf1 C16 -174.99(13)
C3 C4 Hf1 C16 70.21(18)
C8 C4 Hf1 C16 -52.5(2)
C5 C4 Hf1 C14 -159.81(15)
C3 C4 Hf1 C14 85.38(15)
C8 C4 Hf1 C14 -37.34(19)
C5 C4 Hf1 C1 35.49(14)
C3 C4 Hf1 C1 -79.31(15)
C8 C4 Hf1 C1 158.0(2)
C3 C4 Hf1 C5 -114.8(2)
C8 C4 Hf1 C5 122.5(3)
C15 C16 Hf1 O1 -139.01(14)
C12 C16 Hf1 O1 105.40(14)
C15 C16 Hf1 C22 -42.2(2)
C12 C16 Hf1 C22 -157.8(2)
C15 C16 Hf1 N1 -40.7(2)
C12 C16 Hf1 N1 -156.3(2)
C15 C16 Hf1 C12 115.6(2)
C15 C16 Hf1 C3 91.76(15)
C12 C16 Hf1 C3 -23.83(17)
C15 C16 Hf1 C2 131.56(14)
C12 C16 Hf1 C2 15.96(18)
C15 C16 Hf1 C13 76.86(15)
C12 C16 Hf1 C13 -38.73(14)
C15 C16 Hf1 C4 55.45(18)
C12 C16 Hf1 C4 -60.15(18)
C15 C16 Hf1 C14 36.15(13)
C12 C16 Hf1 C14 -79.45(15)
C15 C16 Hf1 C1 159.83(16)
C12 C16 Hf1 C1 44.2(2)
C15 C16 Hf1 C5 41.2(5)
C12 C16 Hf1 C5 -74.4(4)
C13 C14 Hf1 O1 87.76(15)
C15 C14 Hf1 O1 -28.75(17)
C13 C14 Hf1 C22 -171.7(2)
C15 C14 Hf1 C22 71.8(2)
C13 C14 Hf1 N1 -171.5(2)
C15 C14 Hf1 N1 72.0(2)
C13 C14 Hf1 C12 39.48(14)
C15 C14 Hf1 C12 -77.03(15)
C13 C14 Hf1 C3 -53.24(14)
C15 C14 Hf1 C3 -169.75(15)
C13 C14 Hf1 C2 -38.19(16)
C15 C14 Hf1 C2 -154.70(13)
C15 C14 Hf1 C13 -116.5(2)
C13 C14 Hf1 C4 -86.45(14)
C15 C14 Hf1 C4 157.04(14)
C13 C14 Hf1 C16 80.66(15)
C15 C14 Hf1 C16 -35.85(13)
C13 C14 Hf1 C1 -68.18(18)
C15 C14 Hf1 C1 175.31(13)
C13 C14 Hf1 C5 -98.28(15)
C15 C14 Hf1 C5 145.21(13)
C5 C1 Hf1 O1 136.90(14)
C2 C1 Hf1 O1 -106.25(14)
C6 C1 Hf1 O1 12.6(2)
C5 C1 Hf1 C22 40.2(2)
C2 C1 Hf1 C22 157.0(2)
C6 C1 Hf1 C22 -84.1(3)
C5 C1 Hf1 N1 38.9(2)
C2 C1 Hf1 N1 155.8(2)
C6 C1 Hf1 N1 -85.4(3)
C5 C1 Hf1 C12 -133.39(14)
C2 C1 Hf1 C12 -16.55(17)
C6 C1 Hf1 C12 102.3(2)
C5 C1 Hf1 C3 -77.79(15)
C2 C1 Hf1 C3 39.06(14)
C6 C1 Hf1 C3 157.9(2)
C5 C1 Hf1 C2 -116.8(2)
C6 C1 Hf1 C2 118.8(3)
C5 C1 Hf1 C13 -94.15(15)
C2 C1 Hf1 C13 22.70(16)
C6 C1 Hf1 C13 141.5(2)
C5 C1 Hf1 C4 -36.28(14)
C2 C1 Hf1 C4 80.56(15)
C6 C1 Hf1 C4 -160.6(2)
C5 C1 Hf1 C16 -161.52(17)
C2 C1 Hf1 C16 -44.7(2)
C6 C1 Hf1 C16 74.2(3)
C5 C1 Hf1 C14 -59.34(18)
C2 C1 Hf1 C14 57.51(18)
C6 C1 Hf1 C14 176.36(18)
C2 C1 Hf1 C5 116.8(2)
C6 C1 Hf1 C5 -124.3(3)
C1 C5 Hf1 O1 -44.79(14)
C4 C5 Hf1 O1 -161.53(13)
C9 C5 Hf1 O1 78.4(2)
C1 C5 Hf1 C22 -138.9(2)
C4 C5 Hf1 C22 104.3(2)
C9 C5 Hf1 C22 -15.8(3)
C1 C5 Hf1 N1 -140.6(2)
C4 C5 Hf1 N1 102.7(2)
C9 C5 Hf1 N1 -17.4(3)
C1 C5 Hf1 C12 75.06(19)
C4 C5 Hf1 C12 -41.7(2)
C9 C5 Hf1 C12 -161.76(18)
C1 C5 Hf1 C3 78.82(15)
C4 C5 Hf1 C3 -37.91(14)
C9 C5 Hf1 C3 -158.0(2)
C1 C5 Hf1 C2 36.47(14)
C4 C5 Hf1 C2 -80.27(15)
C9 C5 Hf1 C2 159.6(2)
C1 C5 Hf1 C13 103.01(15)
C4 C5 Hf1 C13 -13.72(17)
C9 C5 Hf1 C13 -133.8(2)
C1 C5 Hf1 C4 116.7(2)
C9 C5 Hf1 C4 -120.1(3)
C1 C5 Hf1 C16 135.0(4)
C4 C5 Hf1 C16 18.3(5)
C9 C5 Hf1 C16 -101.8(4)
C1 C5 Hf1 C14 139.48(14)
C4 C5 Hf1 C14 22.75(17)
C9 C5 Hf1 C14 -97.3(2)
C4 C5 Hf1 C1 -116.7(2)
C9 C5 Hf1 C1 123.2(3)
C4S C1S O1S C2S 35.5(5)
C3S C2S O1S C1S -20.3(4)
C14 C13 Si1 C11 41.4(2)
C12 C13 Si1 C11 -166.3(2)
Hf1 C13 Si1 C11 120.94(11)
C14 C13 Si1 C10 166.38(19)
C12 C13 Si1 C10 -41.3(2)
Hf1 C13 Si1 C10 -114.05(11)
C14 C13 Si1 C3 -76.0(2)
C12 C13 Si1 C3 76.3(2)
Hf1 C13 Si1 C3 3.53(11)
C4 C3 Si1 C11 -40.5(2)
C2 C3 Si1 C11 163.9(2)
Hf1 C3 Si1 C11 -119.51(11)
C4 C3 Si1 C10 -167.5(2)
C2 C3 Si1 C10 36.9(2)
Hf1 C3 Si1 C10 113.51(11)
C4 C3 Si1 C13 75.4(2)
C2 C3 Si1 C13 -80.2(2)
Hf1 C3 Si1 C13 -3.60(11)
