#------------------------------------------------------------------------------
#$Date: 2021-08-30 09:29:47 +0300 (Mon, 30 Aug 2021) $
#$Revision: 268283 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/63/4106391.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_4106391
loop_
_publ_author_name
'Scott P. Semproni'
'Emil Lobkovsky'
'Paul J. Chirik'
_publ_section_title
;
 Dinitrogen Silylation and Cleavage with a Hafnocene Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10406
_journal_page_last               10409
_journal_paper_doi               10.1021/ja2042595
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C41 H62 Hf2 N2 O1.5 Si'
_chemical_formula_weight         991.99
_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                 92.2600(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   41.290(6)
_cell_length_b                   9.5098(13)
_cell_length_c                   19.378(3)
_cell_measurement_reflns_used    8706
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      2.0
_cell_volume                     7603.0(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_radiation_monochromator  'Triumph curved-crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            42027
_diffrn_reflns_theta_full        27.65
_diffrn_reflns_theta_max         27.65
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    5.525
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_description       prism
_exptl_crystal_F_000             3936
_exptl_crystal_size_max          0.094
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.066
_refine_diff_density_max         0.672
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         8706
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0175
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0158P)²+11.2462P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0357
_refine_ls_wR_factor_ref         0.0386
_reflns_number_gt                7113
_reflns_number_total             8706
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ja2042595_si_001_4.cif
_cod_data_source_block           sps19
_cod_depositor_comments
;

2021-08-28
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C82 H124 Hf4 N4 O3 Si2'
_cod_original_formula_weight         1983.99
_cod_original_formula_units_Z            4
_cod_original_cell_volume        7603.0(18)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4106391
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
C1 C 0.81839(7) 0.1838(3) 0.73387(14) 0.0161(6) Uani 1 1 d .
C1S C 0.00406(17) 0.7648(7) 0.7143(3) 0.109(2) Uani 1 1 d D
H1S1 H -0.0109 0.7032 0.6869 0.130 Uiso 1 1 calc R
H1S2 H 0.0265 0.7313 0.7091 0.130 Uiso 1 1 calc R
C2 C 0.84360(6) 0.0910(3) 0.71461(14) 0.0149(6) Uani 1 1 d .
H2 H 0.8408 0.0107 0.6858 0.018 Uiso 1 1 calc R
C2S C 0.0007(2) 0.9138(8) 0.6912(4) 0.138(3) Uani 1 1 d D
H2S1 H 0.0192 0.9404 0.6629 0.166 Uiso 1 1 calc R
H2S2 H -0.0196 0.9258 0.6627 0.166 Uiso 1 1 calc R
C3 C 0.87316(7) 0.1371(3) 0.74503(14) 0.0156(6) Uani 1 1 d .
C4 C 0.86719(7) 0.2643(3) 0.78027(13) 0.0156(6) Uani 1 1 d .
C5 C 0.83328(7) 0.2893(3) 0.77460(14) 0.0164(6) Uani 1 1 d .
H5 H 0.8224 0.3655 0.7952 0.020 Uiso 1 1 calc R
C6 C 0.78260(7) 0.1664(3) 0.72157(15) 0.0225(6) Uani 1 1 d .
H6A H 0.7759 0.0746 0.7391 0.034 Uiso 1 1 calc R
H6B H 0.7772 0.1721 0.6719 0.034 Uiso 1 1 calc R
H6C H 0.7712 0.2410 0.7457 0.034 Uiso 1 1 calc R
C7 C 0.90417(7) 0.0542(3) 0.75274(15) 0.0201(6) Uani 1 1 d .
H7A H 0.9060 0.0134 0.7992 0.030 Uiso 1 1 calc R
H7B H 0.9227 0.1166 0.7458 0.030 Uiso 1 1 calc R
H7C H 0.9040 -0.0213 0.7183 0.030 Uiso 1 1 calc R
C8 C 0.89116(7) 0.3397(3) 0.82720(14) 0.0213(6) Uani 1 1 d .
H8A H 0.8932 0.2900 0.8715 0.032 Uiso 1 1 calc R
H8B H 0.8836 0.4359 0.8350 0.032 Uiso 1 1 calc R
H8C H 0.9123 0.3424 0.8059 0.032 Uiso 1 1 calc R
C9 C 0.82424(7) 0.5559(3) 0.66197(14) 0.0167(6) Uani 1 1 d .
C10 C 0.83944(7) 0.5616(3) 0.59750(14) 0.0160(6) Uani 1 1 d .
H10 H 0.8286 0.5556 0.5534 0.019 Uiso 1 1 calc R
C11 C 0.87315(7) 0.5775(3) 0.60932(14) 0.0156(6) Uani 1 1 d .
C12 C 0.87941(7) 0.5794(3) 0.68202(15) 0.0178(6) Uani 1 1 d .
C13 C 0.84908(7) 0.5689(3) 0.71366(15) 0.0180(6) Uani 1 1 d .
H13 H 0.8460 0.5705 0.7620 0.022 Uiso 1 1 calc R
C14 C 0.78838(7) 0.5477(3) 0.67281(15) 0.0208(6) Uani 1 1 d .
H14A H 0.7847 0.5096 0.7189 0.031 Uiso 1 1 calc R
H14B H 0.7782 0.4861 0.6377 0.031 Uiso 1 1 calc R
H14C H 0.7789 0.6420 0.6689 0.031 Uiso 1 1 calc R
C15 C 0.89818(7) 0.6030(3) 0.55664(15) 0.0202(6) Uani 1 1 d .
H15A H 0.9036 0.5139 0.5345 0.030 Uiso 1 1 calc R
H15B H 0.9177 0.6429 0.5794 0.030 Uiso 1 1 calc R
H15C H 0.8896 0.6690 0.5216 0.030 Uiso 1 1 calc R
C16 C 0.91118(7) 0.6145(3) 0.71858(15) 0.0227(7) Uani 1 1 d .
H16A H 0.9076 0.6337 0.7674 0.034 Uiso 1 1 calc R
H16B H 0.9206 0.6978 0.6973 0.034 Uiso 1 1 calc R
H16C H 0.9261 0.5349 0.7149 0.034 Uiso 1 1 calc R
C17 C 0.82724(7) -0.0792(3) 0.53757(14) 0.0161(6) Uani 1 1 d .
C18 C 0.82104(7) -0.0857(3) 0.46468(15) 0.0167(6) Uani 1 1 d .
C19 C 0.85063(7) -0.0676(3) 0.43251(15) 0.0175(6) Uani 1 1 d .
H19 H 0.8535 -0.0683 0.3841 0.021 Uiso 1 1 calc R
C20 C 0.87577(7) -0.0480(3) 0.48451(14) 0.0155(6) Uani 1 1 d .
C21 C 0.86096(7) -0.0585(3) 0.54917(14) 0.0144(6) Uani 1 1 d .
H21 H 0.8719 -0.0526 0.5931 0.017 Uiso 1 1 calc R
C22 C 0.80165(7) -0.1065(3) 0.58882(16) 0.0207(6) Uani 1 1 d .
H22A H 0.8118 -0.1442 0.6315 0.031 Uiso 1 1 calc R
H22B H 0.7860 -0.1747 0.5695 0.031 Uiso 1 1 calc R
H22C H 0.7905 -0.0183 0.5989 0.031 Uiso 1 1 calc R
C23 C 0.78864(7) -0.1173(3) 0.43024(16) 0.0220(6) Uani 1 1 d .
H23A H 0.7909 -0.1225 0.3801 0.033 Uiso 1 1 calc R
H23B H 0.7733 -0.0425 0.4409 0.033 Uiso 1 1 calc R
H23C H 0.7806 -0.2074 0.4472 0.033 Uiso 1 1 calc R
C24 C 0.91150(7) -0.0416(3) 0.47230(15) 0.0198(6) Uani 1 1 d .
H24A H 0.9223 0.0166 0.5080 0.030 Uiso 1 1 calc R
H24B H 0.9149 -0.0005 0.4268 0.030 Uiso 1 1 calc R
H24C H 0.9206 -0.1368 0.4741 0.030 Uiso 1 1 calc R
C25 C 0.82258(7) 0.3717(3) 0.41009(14) 0.0149(6) Uani 1 1 d .
C26 C 0.82572(7) 0.2488(3) 0.36924(13) 0.0151(6) Uani 1 1 d .
C27 C 0.85909(7) 0.2170(3) 0.36822(13) 0.0157(6) Uani 1 1 d .
H27 H 0.8682 0.1411 0.3436 0.019 Uiso 1 1 calc R
C28 C 0.87692(7) 0.3140(3) 0.40894(14) 0.0159(6) Uani 1 1 d .
C29 C 0.85383(7) 0.4099(3) 0.43550(13) 0.0142(6) Uani 1 1 d .
H29 H 0.8587 0.4869 0.4654 0.017 Uiso 1 1 calc R
C30 C 0.79212(7) 0.4539(3) 0.41972(15) 0.0196(6) Uani 1 1 d .
H30A H 0.7946 0.5113 0.4616 0.029 Uiso 1 1 calc R
H30B H 0.7739 0.3889 0.4242 0.029 Uiso 1 1 calc R
H30C H 0.7880 0.5151 0.3797 0.029 Uiso 1 1 calc R
C31 C 0.79908(7) 0.1764(3) 0.32816(14) 0.0208(6) Uani 1 1 d .
H31A H 0.7922 0.2354 0.2888 0.031 Uiso 1 1 calc R
H31B H 0.7806 0.1605 0.3575 0.031 Uiso 1 1 calc R
H31C H 0.8070 0.0859 0.3114 0.031 Uiso 1 1 calc R
C32 C 0.91316(7) 0.3255(3) 0.41548(14) 0.0198(6) Uani 1 1 d .
H32A H 0.9230 0.2454 0.3923 0.030 Uiso 1 1 calc R
H32B H 0.9201 0.3255 0.4644 0.030 Uiso 1 1 calc R
H32C H 0.9201 0.4132 0.3940 0.030 Uiso 1 1 calc R
C33 C 0.95825(6) 0.3118(3) 0.57805(14) 0.0167(6) Uani 1 1 d .
H33 H 0.9539 0.4013 0.5522 0.020 Uiso 1 1 calc R
C34 C 0.97742(7) 0.2110(3) 0.53293(14) 0.0186(6) Uani 1 1 d .
H34A H 0.9800 0.1196 0.5570 0.022 Uiso 1 1 calc R
H34B H 0.9650 0.1943 0.4890 0.022 Uiso 1 1 calc R
C35 C 1.01085(7) 0.2686(4) 0.51720(16) 0.0244(7) Uani 1 1 d .
H35A H 1.0083 0.3553 0.4892 0.029 Uiso 1 1 calc R
H35B H 1.0226 0.1987 0.4898 0.029 Uiso 1 1 calc R
C36 C 1.03069(7) 0.3016(3) 0.58345(17) 0.0261(7) Uani 1 1 d .
H36A H 1.0356 0.2132 0.6088 0.031 Uiso 1 1 calc R
H36B H 1.0515 0.3453 0.5716 0.031 Uiso 1 1 calc R
C37 C 1.01227(7) 0.4012(3) 0.62961(16) 0.0257(7) Uani 1 1 d .
H37A H 1.0249 0.4151 0.6736 0.031 Uiso 1 1 calc R
H37B H 1.0099 0.4938 0.6066 0.031 Uiso 1 1 calc R
C38 C 0.97876(7) 0.3443(3) 0.64482(15) 0.0228(7) Uani 1 1 d .
H38A H 0.9672 0.4141 0.6726 0.027 Uiso 1 1 calc R
H38B H 0.9812 0.2572 0.6726 0.027 Uiso 1 1 calc R
C39 C 0.78994(7) 0.2440(3) 0.55132(14) 0.0136(5) Uani 1 1 d .
N1 N 0.88059(5) 0.2476(2) 0.56765(11) 0.0133(5) Uani 1 1 d .
N2 N 0.81734(5) 0.2648(2) 0.58400(11) 0.0139(5) Uani 1 1 d .
O1 O 0.78956(4) 0.1761(2) 0.49308(9) 0.0143(4) Uani 1 1 d .
O1S O 0.0000 0.9992(8) 0.7500 0.185(5) Uani 1 2 d SD
Si1 Si 0.918086(18) 0.23405(8) 0.60549(4) 0.01434(15) Uani 1 1 d .
Hf1 Hf 0.854855(2) 0.328393(12) 0.651671(5) 0.01084(3) Uani 1 1 d .
Hf2 Hf 0.844134(2) 0.171544(12) 0.493970(5) 0.01092(3) Uani 1 1 d .
H1SI H 0.9136(7) 0.304(3) 0.6702(14) 0.014(7) Uiso 1 1 d .
H2SI H 0.9277(7) 0.098(3) 0.6243(14) 0.017(8) Uiso 1 1 d .
H39 H 0.7697(8) 0.277(3) 0.5647(16) 0.023(8) Uiso 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'
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'
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'
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
C5 C1 C2 106.3(2) . .
C5 C1 C6 125.2(3) . .
C2 C1 C6 128.0(3) . .
C5 C1 Hf1 73.61(15) . .
C2 C1 Hf1 73.93(15) . .
C6 C1 Hf1 123.23(18) . .
C1S C1S C2S 105.4(4) 2_556 .
C3 C2 C1 109.1(2) . .
C3 C2 Hf1 76.04(16) . .
C1 C2 Hf1 74.49(16) . .
O1S C2S C1S 108.1(6) . .
C2 C3 C4 107.7(2) . .
C2 C3 C7 126.8(3) . .
C4 C3 C7 124.3(3) . .
C2 C3 Hf1 73.07(15) . .
C4 C3 Hf1 72.10(15) . .
C7 C3 Hf1 130.12(18) . .
C3 C4 C5 107.2(2) . .
C3 C4 C8 125.3(3) . .
C5 C4 C8 126.3(3) . .
C3 C4 Hf1 76.64(15) . .
C5 C4 Hf1 74.40(15) . .
C8 C4 Hf1 124.74(19) . .
C1 C5 C4 109.5(3) . .
C1 C5 Hf1 75.26(15) . .
C4 C5 Hf1 73.89(15) . .
C13 C9 C10 106.7(2) . .
C13 C9 C14 126.7(3) . .
C10 C9 C14 126.5(3) . .
C13 C9 Hf1 77.20(16) . .
C10 C9 Hf1 73.88(15) . .
C14 C9 Hf1 117.78(19) . .
C11 C10 C9 109.2(2) . .
C11 C10 Hf1 78.20(16) . .
C9 C10 Hf1 73.38(16) . .
C10 C11 C12 107.6(2) . .
C10 C11 C15 127.5(3) . .
C12 C11 C15 124.6(3) . .
C10 C11 Hf1 70.12(15) . .
C12 C11 Hf1 75.24(16) . .
C15 C11 Hf1 124.93(18) . .
C13 C12 C11 107.3(2) . .
C13 C12 C16 125.5(3) . .
C11 C12 C16 126.2(3) . .
C13 C12 Hf1 72.34(16) . .
C11 C12 Hf1 73.49(16) . .
C16 C12 Hf1 128.58(19) . .
C9 C13 C12 109.2(2) . .
C9 C13 Hf1 70.84(15) . .
C12 C13 Hf1 76.31(16) . .
C21 C17 C18 107.5(2) . .
C21 C17 C22 129.3(3) . .
C18 C17 C22 123.0(3) . .
C21 C17 Hf2 69.73(15) . .
C18 C17 Hf2 76.17(16) . .
C22 C17 Hf2 124.81(19) . .
C19 C18 C17 108.0(2) . .
C19 C18 C23 127.1(3) . .
C17 C18 C23 124.8(3) . .
C19 C18 Hf2 70.94(15) . .
C17 C18 Hf2 72.69(15) . .
C23 C18 Hf2 125.47(19) . .
C18 C19 C20 108.9(2) . .
C18 C19 Hf2 78.20(16) . .
C20 C19 Hf2 69.29(15) . .
C21 C20 C19 106.7(2) . .
C21 C20 C24 126.9(3) . .
C19 C20 C24 125.7(2) . .
C21 C20 Hf2 75.34(15) . .
C19 C20 Hf2 77.97(15) . .
C24 C20 Hf2 120.11(19) . .
C17 C21 C20 109.0(2) . .
C17 C21 Hf2 78.50(16) . .
C20 C21 Hf2 71.66(15) . .
C29 C25 C26 107.7(2) . .
C29 C25 C30 125.6(3) . .
C26 C25 C30 126.4(3) . .
C29 C25 Hf2 71.87(15) . .
C26 C25 Hf2 73.34(15) . .
C30 C25 Hf2 124.37(18) . .
C27 C26 C25 107.1(2) . .
C27 C26 C31 126.2(3) . .
C25 C26 C31 126.3(3) . .
C27 C26 Hf2 72.78(15) . .
C25 C26 Hf2 75.24(15) . .
C31 C26 Hf2 122.90(18) . .
C28 C27 C26 110.0(3) . .
C28 C27 Hf2 73.63(15) . .
C26 C27 Hf2 75.63(15) . .
C27 C28 C29 106.2(2) . .
C27 C28 C32 126.5(3) . .
C29 C28 C32 126.8(3) . .
C27 C28 Hf2 74.66(15) . .
C29 C28 Hf2 74.29(15) . .
C32 C28 Hf2 122.34(18) . .
C25 C29 C28 108.9(2) . .
C25 C29 Hf2 76.73(16) . .
C28 C29 Hf2 73.36(15) . .
C34 C33 C38 108.8(2) . .
C34 C33 Si1 112.9(2) . .
C38 C33 Si1 107.25(19) . .
C35 C34 C33 112.3(2) . .
C34 C35 C36 111.4(2) . .
C37 C36 C35 110.9(2) . .
C38 C37 C36 111.7(3) . .
C37 C38 C33 112.3(2) . .
N2 C39 O1 118.9(2) . .
N2 C39 Hf2 60.20(15) . .
O1 C39 Hf2 58.95(13) . .
Si1 N1 Hf1 99.92(11) . .
Si1 N1 Hf2 149.75(13) . .
Hf1 N1 Hf2 105.76(9) . .
C39 N2 Hf1 166.2(2) . .
C39 N2 Hf2 90.42(17) . .
Hf1 N2 Hf2 102.92(9) . .
C39 O1 Hf2 91.44(15) . .
C2S O1S C2S 109.2(8) . 2_556
N1 Si1 C33 129.77(12) . .
N1 Si1 Hf1 45.47(8) . .
C33 Si1 Hf1 139.39(9) . .
N2 Hf1 N1 78.11(9) . .
N2 Hf1 C9 86.33(9) . .
N1 Hf1 C9 129.79(9) . .
N2 Hf1 C10 79.85(9) . .
N1 Hf1 C10 97.17(9) . .
C9 Hf1 C10 32.74(9) . .
N2 Hf1 C4 130.55(9) . .
N1 Hf1 C4 124.47(9) . .
C9 Hf1 C4 101.87(9) . .
C10 Hf1 C4 129.94(9) . .
N2 Hf1 C13 117.89(9) . .
N1 Hf1 C13 136.96(9) . .
C9 Hf1 C13 31.96(9) . .
C10 Hf1 C13 52.61(9) . .
C4 Hf1 C13 77.35(9) . .
N2 Hf1 C5 105.20(9) . .
N1 Hf1 C5 148.20(9) . .
C9 Hf1 C5 81.91(9) . .
C10 Hf1 C5 114.61(9) . .
C4 Hf1 C5 31.70(8) . .
C13 Hf1 C5 70.24(9) . .
N2 Hf1 C2 84.35(9) . .
N1 Hf1 C2 98.54(9) . .
C9 Hf1 C2 127.28(9) . .
C10 Hf1 C2 154.88(9) . .
C4 Hf1 C2 51.82(9) . .
C13 Hf1 C2 121.53(9) . .
C5 Hf1 C2 51.43(9) . .
N2 Hf1 C1 78.43(8) . .
N1 Hf1 C1 126.33(9) . .
C9 Hf1 C1 95.75(9) . .
C10 Hf1 C1 124.85(9) . .
C4 Hf1 C1 52.40(8) . .
C13 Hf1 C1 96.62(9) . .
C5 Hf1 C1 31.14(9) . .
C2 Hf1 C1 31.58(8) . .
N2 Hf1 C11 106.34(9) . .
N1 Hf1 C11 85.88(8) . .
C9 Hf1 C11 53.24(9) . .
C10 Hf1 C11 31.68(9) . .
C4 Hf1 C11 117.61(9) . .
C13 Hf1 C11 51.95(9) . .
C5 Hf1 C11 121.86(9) . .
C2 Hf1 C11 169.13(9) . .
C1 Hf1 C11 147.24(9) . .
N2 Hf1 C12 132.12(9) . .
N1 Hf1 C12 107.32(9) . .
C9 Hf1 C12 52.94(9) . .
C10 Hf1 C12 52.34(9) . .
C4 Hf1 C12 86.53(9) . .
C13 Hf1 C12 31.35(8) . .
C5 Hf1 C12 93.87(9) . .
C2 Hf1 C12 138.34(9) . .
C1 Hf1 C12 124.12(9) . .
C11 Hf1 C12 31.27(8) . .
N2 Hf1 C3 114.55(9) . .
N1 Hf1 C3 97.87(8) . .
C9 Hf1 C3 131.70(9) . .
C10 Hf1 C3 161.06(9) . .
C4 Hf1 C3 31.26(9) . .
C13 Hf1 C3 108.49(9) . .
C5 Hf1 C3 51.45(9) . .
C2 Hf1 C3 30.89(8) . .
C1 Hf1 C3 51.82(8) . .
C11 Hf1 C3 138.86(9) . .
C12 Hf1 C3 111.71(9) . .
N1 Hf2 O1 132.05(7) . .
N1 Hf2 N2 73.17(8) . .
O1 Hf2 N2 58.90(7) . .
N1 Hf2 C20 88.58(9) . .
O1 Hf2 C20 123.14(8) . .
N2 Hf2 C20 131.16(8) . .
N1 Hf2 C21 80.60(9) . .
O1 Hf2 C21 106.19(8) . .
N2 Hf2 C21 98.44(8) . .
C20 Hf2 C21 33.00(9) . .
N1 Hf2 C28 82.87(8) . .
O1 Hf2 C28 122.59(8) . .
N2 Hf2 C28 124.81(9) . .
C20 Hf2 C28 96.01(9) . .
C21 Hf2 C28 126.03(9) . .
N1 Hf2 C29 83.09(8) . .
O1 Hf2 C29 98.77(8) . .
N2 Hf2 C29 94.75(8) . .
C20 Hf2 C29 128.27(9) . .
C21 Hf2 C29 155.03(9) . .
C28 Hf2 C29 32.35(8) . .
N1 Hf2 C27 112.52(9) . .
O1 Hf2 C27 105.47(8) . .
N2 Hf2 C27 143.15(9) . .
C20 Hf2 C27 85.67(9) . .
C21 Hf2 C27 118.36(9) . .
C28 Hf2 C27 31.72(9) . .
C29 Hf2 C27 52.25(9) . .
N1 Hf2 C19 121.13(9) . .
O1 Hf2 C19 97.78(8) . .
N2 Hf2 C19 139.12(9) . .
C20 Hf2 C19 32.74(9) . .
C21 Hf2 C19 53.16(9) . .
C28 Hf2 C19 95.84(9) . .
C29 Hf2 C19 123.46(9) . .
C27 Hf2 C19 71.25(9) . .
N1 Hf2 C26 133.51(9) . .
O1 Hf2 C26 74.50(8) . .
N2 Hf2 C26 117.79(8) . .
C20 Hf2 C26 107.71(9) . .
C21 Hf2 C26 134.62(9) . .
C28 Hf2 C26 52.95(9) . .
C29 Hf2 C26 52.34(9) . .
C27 Hf2 C26 31.59(8) . .
C19 Hf2 C26 81.53(9) . .
N1 Hf2 C39 102.45(8) . .
O1 Hf2 C39 29.62(7) . .
N2 Hf2 C39 29.37(8) . .
C20 Hf2 C39 135.50(9) . .
C21 Hf2 C39 105.85(8) . .
C28 Hf2 C39 127.85(8) . .
C29 Hf2 C39 96.02(8) . .
C27 Hf2 C39 126.59(9) . .
C19 Hf2 C39 122.04(9) . .
C26 Hf2 C39 95.50(8) . .
N1 Hf2 C17 106.13(9) . .
O1 Hf2 C17 75.08(8) . .
N2 Hf2 C17 87.95(8) . .
C20 Hf2 C17 53.60(9) . .
C21 Hf2 C17 31.78(8) . .
C28 Hf2 C17 147.02(9) . .
C29 Hf2 C17 170.79(9) . .
C27 Hf2 C17 122.16(9) . .
C19 Hf2 C17 52.04(9) . .
C26 Hf2 C17 118.73(9) . .
C39 Hf2 C17 82.02(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C5 1.403(4) .
C1 C2 1.426(4) .
C1 C6 1.497(4) .
C1 Hf1 2.624(3) .
C1S C1S 1.438(12) 2_556
C1S C2S 1.491(9) .
C2 C3 1.404(4) .
C2 Hf1 2.617(3) .
C2S O1S 1.400(8) .
C3 C4 1.416(4) .
C3 C7 1.506(4) .
C3 Hf1 2.654(3) .
C4 C5 1.420(4) .
C4 C8 1.500(4) .
C4 Hf1 2.596(3) .
C5 Hf1 2.603(3) .
C9 C13 1.411(4) .
C9 C10 1.421(4) .
C9 C14 1.506(4) .
C9 Hf1 2.518(3) .
C10 C11 1.410(4) .
C10 Hf1 2.524(3) .
C11 C12 1.422(4) .
C11 C15 1.501(4) .
C11 Hf1 2.627(3) .
C12 C13 1.419(4) .
C12 C16 1.504(4) .
C12 Hf1 2.650(3) .
C13 Hf1 2.599(3) .
C17 C21 1.415(4) .
C17 C18 1.427(4) .
C17 C22 1.501(4) .
C17 Hf2 2.633(3) .
C18 C19 1.404(4) .
C18 C23 1.502(4) .
C18 Hf2 2.678(3) .
C19 C20 1.430(4) .
C19 Hf2 2.586(3) .
C20 C21 1.419(4) .
C20 C24 1.505(4) .
C20 Hf2 2.473(3) .
C21 Hf2 2.521(3) .
C25 C29 1.410(4) .
C25 C26 1.420(4) .
C25 C30 1.499(4) .
C25 Hf2 2.635(3) .
C26 C27 1.412(4) .
C26 C31 1.500(4) .
C26 Hf2 2.610(3) .
C27 C28 1.403(4) .
C27 Hf2 2.574(3) .
C28 C29 1.430(4) .
C28 C32 1.501(4) .
C28 Hf2 2.561(3) .
C29 Hf2 2.573(3) .
C33 C34 1.538(4) .
C33 C38 1.549(4) .
C33 Si1 1.910(3) .
C34 C35 1.527(4) .
C35 C36 1.528(4) .
C36 C37 1.526(4) .
C37 C38 1.525(4) .
C39 N2 1.290(3) .
C39 O1 1.300(3) .
C39 Hf2 2.629(3) .
N1 Si1 1.692(2) .
N1 Hf1 2.123(2) .
N1 Hf2 2.158(2) .
N2 Hf1 2.080(2) .
N2 Hf2 2.282(2) .
O1 Hf2 2.2533(18) .
O1S C2S 1.400(8) 2_556
Si1 Hf1 2.9337(8) .
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_4
C5 C1 C2 C3 1.8(3) . .
C6 C1 C2 C3 -171.3(3) . .
Hf1 C1 C2 C3 68.81(19) . .
C5 C1 C2 Hf1 -67.01(18) . .
C6 C1 C2 Hf1 119.9(3) . .
C1S C1S C2S O1S 16.1(10) 2_556 .
C1 C2 C3 C4 -3.5(3) . .
Hf1 C2 C3 C4 64.24(19) . .
C1 C2 C3 C7 164.4(3) . .
Hf1 C2 C3 C7 -127.9(3) . .
C1 C2 C3 Hf1 -67.78(19) . .
C2 C3 C4 C5 3.9(3) . .
C7 C3 C4 C5 -164.4(2) . .
Hf1 C3 C4 C5 68.74(18) . .
C2 C3 C4 C8 171.8(3) . .
C7 C3 C4 C8 3.5(4) . .
Hf1 C3 C4 C8 -123.3(3) . .
C2 C3 C4 Hf1 -64.87(19) . .
C7 C3 C4 Hf1 126.8(3) . .
C2 C1 C5 C4 0.6(3) . .
C6 C1 C5 C4 174.0(3) . .
Hf1 C1 C5 C4 -66.59(19) . .
C2 C1 C5 Hf1 67.23(18) . .
C6 C1 C5 Hf1 -119.4(3) . .
C3 C4 C5 C1 -2.8(3) . .
C8 C4 C5 C1 -170.6(3) . .
Hf1 C4 C5 C1 67.48(19) . .
C3 C4 C5 Hf1 -70.28(18) . .
C8 C4 C5 Hf1 121.9(3) . .
C13 C9 C10 C11 0.2(3) . .
C14 C9 C10 C11 176.3(3) . .
Hf1 C9 C10 C11 -70.7(2) . .
C13 C9 C10 Hf1 70.90(19) . .
C14 C9 C10 Hf1 -112.9(3) . .
C9 C10 C11 C12 1.0(3) . .
Hf1 C10 C11 C12 -66.5(2) . .
C9 C10 C11 C15 -173.1(3) . .
Hf1 C10 C11 C15 119.3(3) . .
C9 C10 C11 Hf1 67.53(19) . .
C10 C11 C12 C13 -1.8(3) . .
C15 C11 C12 C13 172.6(3) . .
Hf1 C11 C12 C13 -64.91(19) . .
C10 C11 C12 C16 -170.8(3) . .
C15 C11 C12 C16 3.6(5) . .
Hf1 C11 C12 C16 126.1(3) . .
C10 C11 C12 Hf1 63.11(19) . .
C15 C11 C12 Hf1 -122.5(3) . .
C10 C9 C13 C12 -1.3(3) . .
C14 C9 C13 C12 -177.5(3) . .
Hf1 C9 C13 C12 67.3(2) . .
C10 C9 C13 Hf1 -68.58(19) . .
C14 C9 C13 Hf1 115.3(3) . .
C11 C12 C13 C9 1.9(3) . .
C16 C12 C13 C9 171.0(3) . .
Hf1 C12 C13 C9 -63.74(19) . .
C11 C12 C13 Hf1 65.68(19) . .
C16 C12 C13 Hf1 -125.2(3) . .
C21 C17 C18 C19 -0.6(3) . .
C22 C17 C18 C19 -174.7(2) . .
Hf2 C17 C18 C19 62.55(19) . .
C21 C17 C18 C23 175.3(3) . .
C22 C17 C18 C23 1.2(4) . .
Hf2 C17 C18 C23 -121.6(3) . .
C21 C17 C18 Hf2 -63.15(18) . .
C22 C17 C18 Hf2 122.7(3) . .
C17 C18 C19 C20 -0.6(3) . .
C23 C18 C19 C20 -176.4(3) . .
Hf2 C18 C19 C20 63.06(19) . .
C17 C18 C19 Hf2 -63.68(19) . .
C23 C18 C19 Hf2 120.6(3) . .
C18 C19 C20 C21 1.6(3) . .
Hf2 C19 C20 C21 70.49(18) . .
C18 C19 C20 C24 172.5(3) . .
Hf2 C19 C20 C24 -118.6(3) . .
C18 C19 C20 Hf2 -68.9(2) . .
C18 C17 C21 C20 1.6(3) . .
C22 C17 C21 C20 175.2(3) . .
Hf2 C17 C21 C20 -65.83(18) . .
C18 C17 C21 Hf2 67.45(19) . .
C22 C17 C21 Hf2 -118.9(3) . .
C19 C20 C21 C17 -2.0(3) . .
C24 C20 C21 C17 -172.8(3) . .
Hf2 C20 C21 C17 70.37(19) . .
C19 C20 C21 Hf2 -72.34(19) . .
C24 C20 C21 Hf2 116.9(3) . .
C29 C25 C26 C27 -2.2(3) . .
C30 C25 C26 C27 172.9(3) . .
Hf2 C25 C26 C27 -66.32(18) . .
C29 C25 C26 C31 -175.7(3) . .
C30 C25 C26 C31 -0.5(4) . .
Hf2 C25 C26 C31 120.2(3) . .
C29 C25 C26 Hf2 64.11(18) . .
C30 C25 C26 Hf2 -120.8(3) . .
C25 C26 C27 C28 1.8(3) . .
C31 C26 C27 C28 175.2(3) . .
Hf2 C26 C27 C28 -66.23(19) . .
C25 C26 C27 Hf2 68.00(18) . .
C31 C26 C27 Hf2 -118.5(3) . .
C26 C27 C28 C29 -0.6(3) . .
Hf2 C27 C28 C29 -68.14(18) . .
C26 C27 C28 C32 -173.3(3) . .
Hf2 C27 C28 C32 119.1(3) . .
C26 C27 C28 Hf2 67.53(19) . .
C26 C25 C29 C28 1.9(3) . .
C30 C25 C29 C28 -173.3(2) . .
Hf2 C25 C29 C28 66.95(18) . .
C26 C25 C29 Hf2 -65.08(19) . .
C30 C25 C29 Hf2 119.8(3) . .
C27 C28 C29 C25 -0.8(3) . .
C32 C28 C29 C25 171.9(3) . .
Hf2 C28 C29 C25 -69.18(19) . .
C27 C28 C29 Hf2 68.40(18) . .
C32 C28 C29 Hf2 -118.9(3) . .
C38 C33 C34 C35 -55.5(3) . .
Si1 C33 C34 C35 -174.5(2) . .
C33 C34 C35 C36 56.7(3) . .
C34 C35 C36 C37 -54.9(4) . .
C35 C36 C37 C38 54.6(4) . .
C36 C37 C38 C33 -55.7(3) . .
C34 C33 C38 C37 55.1(3) . .
Si1 C33 C38 C37 177.4(2) . .
O1 C39 N2 Hf1 172.1(7) . .
Hf2 C39 N2 Hf1 166.1(9) . .
O1 C39 N2 Hf2 6.0(2) . .
N2 C39 O1 Hf2 -6.1(3) . .
C1S C2S O1S C2S -6.1(4) . 2_556
Hf1 N1 Si1 C33 -124.53(14) . .
Hf2 N1 Si1 C33 87.6(3) . .
Hf2 N1 Si1 Hf1 -147.9(3) . .
C34 C33 Si1 N1 -92.8(2) . .
C38 C33 Si1 N1 147.34(19) . .
C34 C33 Si1 Hf1 -157.31(14) . .
C38 C33 Si1 Hf1 82.9(2) . .
C39 N2 Hf1 N1 -164.2(8) . .
Hf2 N2 Hf1 N1 1.48(9) . .
C39 N2 Hf1 C9 -32.2(8) . .
Hf2 N2 Hf1 C9 133.46(10) . .
C39 N2 Hf1 C10 -64.6(8) . .
Hf2 N2 Hf1 C10 101.11(10) . .
C39 N2 Hf1 C4 70.2(9) . .
Hf2 N2 Hf1 C4 -124.05(10) . .
C39 N2 Hf1 C13 -27.0(9) . .
Hf2 N2 Hf1 C13 138.67(9) . .
C39 N2 Hf1 C5 48.3(8) . .
Hf2 N2 Hf1 C5 -145.95(9) . .
C39 N2 Hf1 C2 95.8(8) . .
Hf2 N2 Hf1 C2 -98.50(10) . .
C39 N2 Hf1 C1 64.4(8) . .
Hf2 N2 Hf1 C1 -129.90(11) . .
C39 N2 Hf1 C11 -82.2(8) . .
Hf2 N2 Hf1 C11 83.53(10) . .
C39 N2 Hf1 C12 -61.5(9) . .
Hf2 N2 Hf1 C12 104.17(11) . .
C39 N2 Hf1 C3 102.5(8) . .
Hf2 N2 Hf1 C3 -91.82(10) . .
Si1 N1 Hf1 N2 -165.44(12) . .
Hf2 N1 Hf1 N2 -1.58(9) . .
Si1 N1 Hf1 C9 119.66(12) . .
Hf2 N1 Hf1 C9 -76.49(13) . .
Si1 N1 Hf1 C10 116.56(11) . .
Hf2 N1 Hf1 C10 -79.58(10) . .
Si1 N1 Hf1 C4 -34.04(15) . .
Hf2 N1 Hf1 C4 129.82(10) . .
Si1 N1 Hf1 C13 76.20(15) . .
Hf2 N1 Hf1 C13 -119.94(12) . .
Si1 N1 Hf1 C5 -65.7(2) . .
Hf2 N1 Hf1 C5 98.14(16) . .
Si1 N1 Hf1 C2 -83.11(11) . .
Hf2 N1 Hf1 C2 80.75(10) . .
Si1 N1 Hf1 C1 -99.60(12) . .
Hf2 N1 Hf1 C1 64.26(13) . .
Si1 N1 Hf1 C11 86.90(11) . .
Hf2 N1 Hf1 C11 -109.25(10) . .
Si1 N1 Hf1 C12 63.84(12) . .
Hf2 N1 Hf1 C12 -132.30(9) . .
Si1 N1 Hf1 C3 -51.90(12) . .
Hf2 N1 Hf1 C3 111.96(10) . .
C13 C9 Hf1 N2 171.27(17) . .
C10 C9 Hf1 N2 -76.90(17) . .
C14 C9 Hf1 N2 46.3(2) . .
C13 C9 Hf1 N1 -117.52(17) . .
C10 C9 Hf1 N1 -5.7(2) . .
C14 C9 Hf1 N1 117.6(2) . .
C13 C9 Hf1 C10 -111.8(2) . .
C14 C9 Hf1 C10 123.3(3) . .
C13 C9 Hf1 C4 40.56(17) . .
C10 C9 Hf1 C4 152.39(16) . .
C14 C9 Hf1 C4 -84.4(2) . .
C10 C9 Hf1 C13 111.8(2) . .
C14 C9 Hf1 C13 -124.9(3) . .
C13 C9 Hf1 C5 65.34(17) . .
C10 C9 Hf1 C5 177.17(17) . .
C14 C9 Hf1 C5 -59.6(2) . .
C13 C9 Hf1 C2 91.23(18) . .
C10 C9 Hf1 C2 -156.95(15) . .
C14 C9 Hf1 C2 -33.7(2) . .
C13 C9 Hf1 C1 93.30(17) . .
C10 C9 Hf1 C1 -154.87(16) . .
C14 C9 Hf1 C1 -31.6(2) . .
C13 C9 Hf1 C11 -75.16(17) . .
C10 C9 Hf1 C11 36.66(16) . .
C14 C9 Hf1 C11 159.9(2) . .
C13 C9 Hf1 C12 -35.77(16) . .
C10 C9 Hf1 C12 76.05(17) . .
C14 C9 Hf1 C12 -160.7(2) . .
C13 C9 Hf1 C3 51.2(2) . .
C10 C9 Hf1 C3 163.07(15) . .
C14 C9 Hf1 C3 -73.7(2) . .
C11 C10 Hf1 N2 -146.52(17) . .
C9 C10 Hf1 N2 99.10(17) . .
C11 C10 Hf1 N1 -70.02(17) . .
C9 C10 Hf1 N1 175.60(16) . .
C11 C10 Hf1 C9 114.4(2) . .
C11 C10 Hf1 C4 78.12(18) . .
C9 C10 Hf1 C4 -36.3(2) . .
C11 C10 Hf1 C13 76.18(17) . .
C9 C10 Hf1 C13 -38.20(16) . .
C11 C10 Hf1 C5 111.30(16) . .
C9 C10 Hf1 C5 -3.09(19) . .
C11 C10 Hf1 C2 161.61(19) . .
C9 C10 Hf1 C2 47.2(3) . .
C11 C10 Hf1 C1 145.37(15) . .
C9 C10 Hf1 C1 31.0(2) . .
C9 C10 Hf1 C11 -114.4(2) . .
C11 C10 Hf1 C12 36.35(15) . .
C9 C10 Hf1 C12 -78.03(18) . .
C11 C10 Hf1 C3 72.3(3) . .
C9 C10 Hf1 C3 -42.1(3) . .
C3 C4 Hf1 N2 69.17(19) . .
C5 C4 Hf1 N2 -43.2(2) . .
C8 C4 Hf1 N2 -166.9(2) . .
C3 C4 Hf1 N1 -35.82(19) . .
C5 C4 Hf1 N1 -148.23(16) . .
C8 C4 Hf1 N1 88.1(2) . .
C3 C4 Hf1 C9 164.54(16) . .
C5 C4 Hf1 C9 52.13(18) . .
C8 C4 Hf1 C9 -71.6(2) . .
C3 C4 Hf1 C10 -176.38(15) . .
C5 C4 Hf1 C10 71.2(2) . .
C8 C4 Hf1 C10 -52.5(3) . .
C3 C4 Hf1 C13 -174.80(17) . .
C5 C4 Hf1 C13 72.79(17) . .
C8 C4 Hf1 C13 -50.9(2) . .
C3 C4 Hf1 C5 112.4(2) . .
C8 C4 Hf1 C5 -123.7(3) . .
C3 C4 Hf1 C2 36.07(15) . .
C5 C4 Hf1 C2 -76.33(18) . .
C8 C4 Hf1 C2 160.0(3) . .
C3 C4 Hf1 C1 76.41(17) . .
C5 C4 Hf1 C1 -36.00(16) . .
C8 C4 Hf1 C1 -159.7(3) . .
C3 C4 Hf1 C11 -140.93(15) . .
C5 C4 Hf1 C11 106.66(17) . .
C8 C4 Hf1 C11 -17.0(3) . .
C3 C4 Hf1 C12 -144.48(17) . .
C5 C4 Hf1 C12 103.11(17) . .
C8 C4 Hf1 C12 -20.6(2) . .
C5 C4 Hf1 C3 -112.4(2) . .
C8 C4 Hf1 C3 123.9(3) . .
C9 C13 Hf1 N2 -9.87(19) . .
C12 C13 Hf1 N2 -126.15(17) . .
C9 C13 Hf1 N1 93.15(19) . .
C12 C13 Hf1 N1 -23.1(2) . .
C12 C13 Hf1 C9 -116.3(2) . .
C9 C13 Hf1 C10 39.19(16) . .
C12 C13 Hf1 C10 -77.09(18) . .
C9 C13 Hf1 C4 -139.29(17) . .
C12 C13 Hf1 C4 104.43(17) . .
C9 C13 Hf1 C5 -107.05(17) . .
C12 C13 Hf1 C5 136.67(18) . .
C9 C13 Hf1 C2 -111.05(17) . .
C12 C13 Hf1 C2 132.68(16) . .
C9 C13 Hf1 C1 -90.25(17) . .
C12 C13 Hf1 C1 153.47(17) . .
C9 C13 Hf1 C11 79.56(18) . .
C12 C13 Hf1 C11 -36.72(16) . .
C9 C13 Hf1 C12 116.3(2) . .
C9 C13 Hf1 C3 -142.13(16) . .
C12 C13 Hf1 C3 101.59(17) . .
C1 C5 Hf1 N2 31.59(18) . .
C4 C5 Hf1 N2 147.35(17) . .
C1 C5 Hf1 N1 -60.3(2) . .
C4 C5 Hf1 N1 55.5(2) . .
C1 C5 Hf1 C9 115.53(17) . .
C4 C5 Hf1 C9 -128.71(18) . .
C1 C5 Hf1 C10 117.21(17) . .
C4 C5 Hf1 C10 -127.02(17) . .
C1 C5 Hf1 C4 -115.8(2) . .
C1 C5 Hf1 C13 146.27(18) . .
C4 C5 Hf1 C13 -97.97(18) . .
C1 C5 Hf1 C2 -38.09(16) . .
C4 C5 Hf1 C2 77.68(18) . .
C4 C5 Hf1 C1 115.8(2) . .
C1 C5 Hf1 C11 152.39(16) . .
C4 C5 Hf1 C11 -91.85(18) . .
C1 C5 Hf1 C12 167.23(17) . .
C4 C5 Hf1 C12 -77.00(17) . .
C1 C5 Hf1 C3 -77.92(18) . .
C4 C5 Hf1 C3 37.84(16) . .
C3 C2 Hf1 N2 168.11(17) . .
C1 C2 Hf1 N2 -77.07(16) . .
C3 C2 Hf1 N1 91.07(17) . .
C1 C2 Hf1 N1 -154.11(16) . .
C3 C2 Hf1 C9 -110.87(17) . .
C1 C2 Hf1 C9 3.9(2) . .
C3 C2 Hf1 C10 -140.8(2) . .
C1 C2 Hf1 C10 -26.0(3) . .
C3 C2 Hf1 C4 -36.53(15) . .
C1 C2 Hf1 C4 78.30(17) . .
C3 C2 Hf1 C13 -72.50(18) . .
C1 C2 Hf1 C13 42.32(18) . .
C3 C2 Hf1 C5 -77.31(17) . .
C1 C2 Hf1 C5 37.52(15) . .
C3 C2 Hf1 C1 -114.8(2) . .
C3 C2 Hf1 C11 -22.3(5) . .
C1 C2 Hf1 C11 92.5(5) . .
C3 C2 Hf1 C12 -37.4(2) . .
C1 C2 Hf1 C12 77.46(19) . .
C1 C2 Hf1 C3 114.8(2) . .
C5 C1 Hf1 N2 -148.93(18) . .
C2 C1 Hf1 N2 98.11(17) . .
C6 C1 Hf1 N2 -27.2(2) . .
C5 C1 Hf1 N1 145.37(16) . .
C2 C1 Hf1 N1 32.41(19) . .
C6 C1 Hf1 N1 -92.9(2) . .
C5 C1 Hf1 C9 -63.88(17) . .
C2 C1 Hf1 C9 -176.84(16) . .
C6 C1 Hf1 C9 57.9(2) . .
C5 C1 Hf1 C10 -80.14(18) . .
C2 C1 Hf1 C10 166.90(15) . .
C6 C1 Hf1 C10 41.6(3) . .
C5 C1 Hf1 C4 36.68(16) . .
C2 C1 Hf1 C4 -76.28(17) . .
C6 C1 Hf1 C4 158.4(3) . .
C5 C1 Hf1 C13 -31.75(17) . .
C2 C1 Hf1 C13 -144.71(16) . .
C6 C1 Hf1 C13 90.0(2) . .
C2 C1 Hf1 C5 -113.0(2) . .
C6 C1 Hf1 C5 121.8(3) . .
C5 C1 Hf1 C2 113.0(2) . .
C6 C1 Hf1 C2 -125.3(3) . .
C5 C1 Hf1 C11 -46.7(2) . .
C2 C1 Hf1 C11 -159.63(17) . .
C6 C1 Hf1 C11 75.1(3) . .
C5 C1 Hf1 C12 -15.4(2) . .
C2 C1 Hf1 C12 -128.40(16) . .
C6 C1 Hf1 C12 106.3(2) . .
C5 C1 Hf1 C3 76.60(17) . .
C2 C1 Hf1 C3 -36.36(15) . .
C6 C1 Hf1 C3 -161.6(3) . .
C10 C11 Hf1 N2 34.46(18) . .
C12 C11 Hf1 N2 149.75(16) . .
C15 C11 Hf1 N2 -88.0(2) . .
C10 C11 Hf1 N1 110.79(17) . .
C12 C11 Hf1 N1 -133.92(17) . .
C15 C11 Hf1 N1 -11.7(2) . .
C10 C11 Hf1 C9 -37.94(16) . .
C12 C11 Hf1 C9 77.35(17) . .
C15 C11 Hf1 C9 -160.4(3) . .
C12 C11 Hf1 C10 115.3(2) . .
C15 C11 Hf1 C10 -122.5(3) . .
C10 C11 Hf1 C4 -122.15(16) . .
C12 C11 Hf1 C4 -6.85(19) . .
C15 C11 Hf1 C4 115.4(2) . .
C10 C11 Hf1 C13 -78.47(18) . .
C12 C11 Hf1 C13 36.83(16) . .
C15 C11 Hf1 C13 159.0(3) . .
C10 C11 Hf1 C5 -85.79(18) . .
C12 C11 Hf1 C5 29.50(19) . .
C15 C11 Hf1 C5 151.7(2) . .
C10 C11 Hf1 C2 -134.7(4) . .
C12 C11 Hf1 C2 -19.4(5) . .
C15 C11 Hf1 C2 102.8(5) . .
C10 C11 Hf1 C1 -59.5(2) . .
C12 C11 Hf1 C1 55.8(2) . .
C15 C11 Hf1 C1 177.99(19) . .
C10 C11 Hf1 C12 -115.3(2) . .
C15 C11 Hf1 C12 122.2(3) . .
C10 C11 Hf1 C3 -151.96(16) . .
C12 C11 Hf1 C3 -36.7(2) . .
C15 C11 Hf1 C3 85.5(3) . .
C13 C12 Hf1 N2 74.2(2) . .
C11 C12 Hf1 N2 -40.7(2) . .
C16 C12 Hf1 N2 -164.1(2) . .
C13 C12 Hf1 N1 163.69(16) . .
C11 C12 Hf1 N1 48.81(18) . .
C16 C12 Hf1 N1 -74.6(2) . .
C13 C12 Hf1 C9 36.49(16) . .
C11 C12 Hf1 C9 -78.39(18) . .
C16 C12 Hf1 C9 158.2(3) . .
C13 C12 Hf1 C10 78.02(18) . .
C11 C12 Hf1 C10 -36.86(16) . .
C16 C12 Hf1 C10 -160.3(3) . .
C13 C12 Hf1 C4 -71.20(17) . .
C11 C12 Hf1 C4 173.92(17) . .
C16 C12 Hf1 C4 50.5(2) . .
C11 C12 Hf1 C13 -114.9(2) . .
C16 C12 Hf1 C13 121.7(3) . .
C13 C12 Hf1 C5 -40.34(17) . .
C11 C12 Hf1 C5 -155.22(16) . .
C16 C12 Hf1 C5 81.3(2) . .
C13 C12 Hf1 C2 -70.5(2) . .
C11 C12 Hf1 C2 174.58(15) . .
C16 C12 Hf1 C2 51.1(3) . .
C13 C12 Hf1 C1 -32.4(2) . .
C11 C12 Hf1 C1 -147.28(15) . .
C16 C12 Hf1 C1 89.3(3) . .
C13 C12 Hf1 C11 114.9(2) . .
C16 C12 Hf1 C11 -123.5(3) . .
C13 C12 Hf1 C3 -90.14(18) . .
C11 C12 Hf1 C3 154.98(15) . .
C16 C12 Hf1 C3 31.5(3) . .
C2 C3 Hf1 N2 -13.02(19) . .
C4 C3 Hf1 N2 -128.67(16) . .
C7 C3 Hf1 N2 111.2(2) . .
C2 C3 Hf1 N1 -93.50(17) . .
C4 C3 Hf1 N1 150.85(16) . .
C7 C3 Hf1 N1 30.8(3) . .
C2 C3 Hf1 C9 95.20(18) . .
C4 C3 Hf1 C9 -20.4(2) . .
C7 C3 Hf1 C9 -140.5(2) . .
C2 C3 Hf1 C10 124.2(3) . .
C4 C3 Hf1 C10 8.6(3) . .
C7 C3 Hf1 C10 -111.5(3) . .
C2 C3 Hf1 C4 115.6(2) . .
C7 C3 Hf1 C4 -120.1(3) . .
C2 C3 Hf1 C13 121.00(16) . .
C4 C3 Hf1 C13 5.35(18) . .
C7 C3 Hf1 C13 -114.7(3) . .
C2 C3 Hf1 C5 77.24(17) . .
C4 C3 Hf1 C5 -38.41(16) . .
C7 C3 Hf1 C5 -158.5(3) . .
C4 C3 Hf1 C2 -115.6(2) . .
C7 C3 Hf1 C2 124.3(3) . .
C2 C3 Hf1 C1 37.21(16) . .
C4 C3 Hf1 C1 -78.44(17) . .
C7 C3 Hf1 C1 161.5(3) . .
C2 C3 Hf1 C11 173.76(15) . .
C4 C3 Hf1 C11 58.1(2) . .
C7 C3 Hf1 C11 -62.0(3) . .
C2 C3 Hf1 C12 154.27(16) . .
C4 C3 Hf1 C12 38.62(18) . .
C7 C3 Hf1 C12 -81.5(3) . .
Si1 N1 Hf2 O1 150.1(2) . .
Hf1 N1 Hf2 O1 2.99(15) . .
Si1 N1 Hf2 N2 148.5(3) . .
Hf1 N1 Hf2 N2 1.48(9) . .
Si1 N1 Hf2 C20 14.5(3) . .
Hf1 N1 Hf2 C20 -132.58(10) . .
Si1 N1 Hf2 C21 46.7(3) . .
Hf1 N1 Hf2 C21 -100.38(10) . .
Si1 N1 Hf2 C28 -81.7(3) . .
Hf1 N1 Hf2 C28 131.19(11) . .
Si1 N1 Hf2 C29 -114.3(3) . .
Hf1 N1 Hf2 C29 98.58(10) . .
Si1 N1 Hf2 C27 -70.2(3) . .
Hf1 N1 Hf2 C27 142.71(9) . .
Si1 N1 Hf2 C19 10.8(3) . .
Hf1 N1 Hf2 C19 -136.27(10) . .
Si1 N1 Hf2 C26 -98.8(3) . .
Hf1 N1 Hf2 C26 114.09(11) . .
Si1 N1 Hf2 C39 151.0(2) . .
Hf1 N1 Hf2 C39 3.91(11) . .
Si1 N1 Hf2 C17 65.8(3) . .
Hf1 N1 Hf2 C17 -81.26(10) . .
C39 O1 Hf2 N1 1.82(19) . .
C39 O1 Hf2 N2 3.51(15) . .
C39 O1 Hf2 C20 125.12(16) . .
C39 O1 Hf2 C21 93.70(16) . .
C39 O1 Hf2 C28 -110.42(16) . .
C39 O1 Hf2 C29 -86.76(16) . .
C39 O1 Hf2 C27 -139.88(15) . .
C39 O1 Hf2 C19 147.50(16) . .
C39 O1 Hf2 C26 -133.58(16) . .
C39 O1 Hf2 C17 100.26(16) . .
C39 N2 Hf2 N1 175.15(18) . .
Hf1 N2 Hf2 N1 -1.49(9) . .
C39 N2 Hf2 O1 -3.54(15) . .
Hf1 N2 Hf2 O1 179.83(12) . .
C39 N2 Hf2 C20 -112.24(17) . .
Hf1 N2 Hf2 C20 71.13(13) . .
C39 N2 Hf2 C21 -107.41(17) . .
Hf1 N2 Hf2 C21 75.95(10) . .
C39 N2 Hf2 C28 106.75(17) . .
Hf1 N2 Hf2 C28 -69.88(12) . .
C39 N2 Hf2 C29 93.85(17) . .
Hf1 N2 Hf2 C29 -82.79(10) . .
C39 N2 Hf2 C27 69.9(2) . .
Hf1 N2 Hf2 C27 -106.77(14) . .
C39 N2 Hf2 C19 -66.4(2) . .
Hf1 N2 Hf2 C19 116.93(12) . .
C39 N2 Hf2 C26 44.33(18) . .
Hf1 N2 Hf2 C26 -132.30(9) . .
Hf1 N2 Hf2 C39 -176.6(2) . .
C39 N2 Hf2 C17 -77.32(17) . .
Hf1 N2 Hf2 C17 106.04(10) . .
C21 C20 Hf2 N1 74.81(16) . .
C19 C20 Hf2 N1 -174.14(17) . .
C24 C20 Hf2 N1 -49.7(2) . .
C21 C20 Hf2 O1 -66.81(18) . .
C19 C20 Hf2 O1 44.23(19) . .
C24 C20 Hf2 O1 168.70(18) . .
C21 C20 Hf2 N2 8.8(2) . .
C19 C20 Hf2 N2 119.83(17) . .
C24 C20 Hf2 N2 -115.7(2) . .
C19 C20 Hf2 C21 111.0(2) . .
C24 C20 Hf2 C21 -124.5(3) . .
C21 C20 Hf2 C28 157.50(16) . .
C19 C20 Hf2 C28 -91.46(17) . .
C24 C20 Hf2 C28 33.0(2) . .
C21 C20 Hf2 C29 154.86(15) . .
C19 C20 Hf2 C29 -94.10(18) . .
C24 C20 Hf2 C29 30.4(2) . .
C21 C20 Hf2 C27 -172.48(17) . .
C19 C20 Hf2 C27 -61.43(17) . .
C24 C20 Hf2 C27 63.0(2) . .
C21 C20 Hf2 C19 -111.0(2) . .
C24 C20 Hf2 C19 124.5(3) . .
C21 C20 Hf2 C26 -149.54(16) . .
C19 C20 Hf2 C26 -38.50(18) . .
C24 C20 Hf2 C26 86.0(2) . .
C21 C20 Hf2 C39 -31.6(2) . .
C19 C20 Hf2 C39 79.45(19) . .
C24 C20 Hf2 C39 -156.08(18) . .
C21 C20 Hf2 C17 -36.50(15) . .
C19 C20 Hf2 C17 74.55(17) . .
C24 C20 Hf2 C17 -161.0(2) . .
C17 C21 Hf2 N1 143.31(17) . .
C20 C21 Hf2 N1 -102.06(17) . .
C17 C21 Hf2 O1 12.10(17) . .
C20 C21 Hf2 O1 126.72(15) . .
C17 C21 Hf2 N2 72.05(16) . .
C20 C21 Hf2 N2 -173.32(16) . .
C17 C21 Hf2 C20 -114.6(2) . .
C17 C21 Hf2 C28 -142.70(16) . .
C20 C21 Hf2 C28 -28.1(2) . .
C17 C21 Hf2 C29 -166.83(19) . .
C20 C21 Hf2 C29 -52.2(3) . .
C17 C21 Hf2 C27 -106.09(16) . .
C20 C21 Hf2 C27 8.53(19) . .
C17 C21 Hf2 C19 -75.52(17) . .
C20 C21 Hf2 C19 39.11(15) . .
C17 C21 Hf2 C26 -71.90(19) . .
C20 C21 Hf2 C26 42.7(2) . .
C17 C21 Hf2 C39 42.94(17) . .
C20 C21 Hf2 C39 157.56(16) . .
C20 C21 Hf2 C17 114.6(2) . .
C27 C28 Hf2 N1 159.46(17) . .
C29 C28 Hf2 N1 -88.32(16) . .
C32 C28 Hf2 N1 35.7(2) . .
C27 C28 Hf2 O1 -64.38(18) . .
C29 C28 Hf2 O1 47.84(18) . .
C32 C28 Hf2 O1 171.8(2) . .
C27 C28 Hf2 N2 -136.79(16) . .
C29 C28 Hf2 N2 -24.57(19) . .
C32 C28 Hf2 N2 99.4(2) . .
C27 C28 Hf2 C20 71.65(17) . .
C29 C28 Hf2 C20 -176.13(16) . .
C32 C28 Hf2 C20 -52.1(2) . .
C27 C28 Hf2 C21 86.59(18) . .
C29 C28 Hf2 C21 -161.19(15) . .
C32 C28 Hf2 C21 -37.2(3) . .
C27 C28 Hf2 C29 -112.2(2) . .
C32 C28 Hf2 C29 124.0(3) . .
C29 C28 Hf2 C27 112.2(2) . .
C32 C28 Hf2 C27 -123.8(3) . .
C27 C28 Hf2 C19 38.73(17) . .
C29 C28 Hf2 C19 150.95(16) . .
C32 C28 Hf2 C19 -85.1(2) . .
C27 C28 Hf2 C26 -36.04(16) . .
C29 C28 Hf2 C26 76.19(17) . .
C32 C28 Hf2 C26 -159.8(3) . .
C27 C28 Hf2 C39 -100.29(18) . .
C29 C28 Hf2 C39 11.9(2) . .
C32 C28 Hf2 C39 135.9(2) . .
C27 C28 Hf2 C17 50.7(2) . .
C29 C28 Hf2 C17 162.92(16) . .
C32 C28 Hf2 C17 -73.1(3) . .
C25 C29 Hf2 N1 -157.75(17) . .
C28 C29 Hf2 N1 87.59(16) . .
C25 C29 Hf2 O1 -26.15(16) . .
C28 C29 Hf2 O1 -140.81(16) . .
C25 C29 Hf2 N2 -85.37(16) . .
C28 C29 Hf2 N2 159.97(16) . .
C25 C29 Hf2 C20 119.56(16) . .
C28 C29 Hf2 C20 4.9(2) . .
C25 C29 Hf2 C21 152.8(2) . .
C28 C29 Hf2 C21 38.2(3) . .
C25 C29 Hf2 C28 114.7(2) . .
C25 C29 Hf2 C27 76.67(17) . .
C28 C29 Hf2 C27 -37.99(15) . .
C25 C29 Hf2 C19 79.28(18) . .
C28 C29 Hf2 C19 -35.38(19) . .
C25 C29 Hf2 C26 36.42(15) . .
C28 C29 Hf2 C26 -78.24(17) . .
C25 C29 Hf2 C39 -55.90(17) . .
C28 C29 Hf2 C39 -170.55(16) . .
C25 C29 Hf2 C17 21.3(6) . .
C28 C29 Hf2 C17 -93.3(5) . .
C28 C27 Hf2 N1 -22.14(19) . .
C26 C27 Hf2 N1 -138.46(16) . .
C28 C27 Hf2 O1 127.98(16) . .
C26 C27 Hf2 O1 11.66(18) . .
C28 C27 Hf2 N2 69.6(2) . .
C26 C27 Hf2 N2 -46.7(2) . .
C28 C27 Hf2 C20 -108.80(17) . .
C26 C27 Hf2 C20 134.88(17) . .
C28 C27 Hf2 C21 -113.45(17) . .
C26 C27 Hf2 C21 130.23(16) . .
C26 C27 Hf2 C28 -116.3(2) . .
C28 C27 Hf2 C29 38.79(16) . .
C26 C27 Hf2 C29 -77.53(18) . .
C28 C27 Hf2 C19 -138.91(18) . .
C26 C27 Hf2 C19 104.77(18) . .
C28 C27 Hf2 C26 116.3(2) . .
C28 C27 Hf2 C39 104.61(17) . .
C26 C27 Hf2 C39 -11.7(2) . .
C28 C27 Hf2 C17 -150.16(16) . .
C26 C27 Hf2 C17 93.52(18) . .
C18 C19 Hf2 N1 122.44(16) . .
C20 C19 Hf2 N1 6.84(19) . .
C18 C19 Hf2 O1 -28.29(17) . .
C20 C19 Hf2 O1 -143.88(16) . .
C18 C19 Hf2 N2 22.0(2) . .
C20 C19 Hf2 N2 -93.59(19) . .
C18 C19 Hf2 C20 115.6(2) . .
C18 C19 Hf2 C21 76.16(18) . .
C20 C19 Hf2 C21 -39.44(16) . .
C18 C19 Hf2 C28 -152.38(17) . .
C20 C19 Hf2 C28 92.03(17) . .
C18 C19 Hf2 C29 -134.23(16) . .
C20 C19 Hf2 C29 110.18(17) . .
C18 C19 Hf2 C27 -132.05(18) . .
C20 C19 Hf2 C27 112.36(17) . .
C18 C19 Hf2 C26 -101.24(17) . .
C20 C19 Hf2 C26 143.16(17) . .
C18 C19 Hf2 C39 -10.0(2) . .
C20 C19 Hf2 C39 -125.62(16) . .
C18 C19 Hf2 C17 35.86(16) . .
C20 C19 Hf2 C17 -79.73(17) . .
C27 C26 Hf2 N1 57.6(2) . .
C25 C26 Hf2 N1 -56.0(2) . .
C31 C26 Hf2 N1 -179.99(19) . .
C27 C26 Hf2 O1 -168.34(18) . .
C25 C26 Hf2 O1 78.05(16) . .
C31 C26 Hf2 O1 -46.0(2) . .
C27 C26 Hf2 N2 150.44(16) . .
C25 C26 Hf2 N2 36.83(18) . .
C31 C26 Hf2 N2 -87.2(2) . .
C27 C26 Hf2 C20 -47.88(18) . .
C25 C26 Hf2 C20 -161.49(16) . .
C31 C26 Hf2 C20 74.5(2) . .
C27 C26 Hf2 C21 -70.7(2) . .
C25 C26 Hf2 C21 175.69(15) . .
C31 C26 Hf2 C21 51.7(3) . .
C27 C26 Hf2 C28 36.19(16) . .
C25 C26 Hf2 C28 -77.42(17) . .
C31 C26 Hf2 C28 158.6(3) . .
C27 C26 Hf2 C29 77.21(17) . .
C25 C26 Hf2 C29 -36.40(15) . .
C31 C26 Hf2 C29 -160.4(3) . .
C25 C26 Hf2 C27 -113.6(2) . .
C31 C26 Hf2 C27 122.4(3) . .
C27 C26 Hf2 C19 -67.78(17) . .
C25 C26 Hf2 C19 178.61(17) . .
C31 C26 Hf2 C19 54.6(2) . .
C27 C26 Hf2 C39 170.58(17) . .
C25 C26 Hf2 C39 56.97(17) . .
C31 C26 Hf2 C39 -67.0(2) . .
C27 C26 Hf2 C17 -105.52(17) . .
C25 C26 Hf2 C17 140.88(15) . .
C31 C26 Hf2 C17 16.9(3) . .
N2 C39 Hf2 N1 -4.76(17) . .
O1 C39 Hf2 N1 -178.62(15) . .
N2 C39 Hf2 O1 173.9(3) . .
O1 C39 Hf2 N2 -173.9(3) . .
N2 C39 Hf2 C20 96.11(19) . .
O1 C39 Hf2 C20 -77.75(19) . .
N2 C39 Hf2 C21 78.85(17) . .
O1 C39 Hf2 C21 -95.01(16) . .
N2 C39 Hf2 C28 -95.37(18) . .
O1 C39 Hf2 C28 90.77(17) . .
N2 C39 Hf2 C29 -88.98(17) . .
O1 C39 Hf2 C29 97.16(15) . .
N2 C39 Hf2 C27 -135.48(16) . .
O1 C39 Hf2 C27 50.66(18) . .
N2 C39 Hf2 C19 134.96(16) . .
O1 C39 Hf2 C19 -38.90(18) . .
N2 C39 Hf2 C26 -141.61(16) . .
O1 C39 Hf2 C26 44.53(16) . .
N2 C39 Hf2 C17 100.09(17) . .
O1 C39 Hf2 C17 -73.77(15) . .
C21 C17 Hf2 N1 -37.85(17) . .
C18 C17 Hf2 N1 -152.72(16) . .
C22 C17 Hf2 N1 86.5(2) . .
C21 C17 Hf2 O1 -167.98(17) . .
C18 C17 Hf2 O1 77.15(16) . .
C22 C17 Hf2 O1 -43.6(2) . .
C21 C17 Hf2 N2 -109.67(16) . .
C18 C17 Hf2 N2 135.45(17) . .
C22 C17 Hf2 N2 14.7(2) . .
C21 C17 Hf2 C20 37.96(15) . .
C18 C17 Hf2 C20 -76.91(17) . .
C22 C17 Hf2 C20 162.3(3) . .
C18 C17 Hf2 C21 -114.9(2) . .
C22 C17 Hf2 C21 124.4(3) . .
C21 C17 Hf2 C28 64.2(2) . .
C18 C17 Hf2 C28 -50.7(2) . .
C22 C17 Hf2 C28 -171.4(2) . .
C21 C17 Hf2 C29 143.1(5) . .
C18 C17 Hf2 C29 28.2(6) . .
C22 C17 Hf2 C29 -92.5(6) . .
C21 C17 Hf2 C27 92.90(17) . .
C18 C17 Hf2 C27 -21.98(19) . .
C22 C17 Hf2 C27 -142.7(2) . .
C21 C17 Hf2 C19 79.35(17) . .
C18 C17 Hf2 C19 -35.52(15) . .
C22 C17 Hf2 C19 -156.3(3) . .
C21 C17 Hf2 C26 129.51(16) . .
C18 C17 Hf2 C26 14.63(19) . .
C22 C17 Hf2 C26 -106.1(2) . .
C21 C17 Hf2 C39 -138.57(17) . .
C18 C17 Hf2 C39 106.56(17) . .
C22 C17 Hf2 C39 -14.2(2) . .
