#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:05:44 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180168 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/64/7106406.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_7106406
loop_
_publ_author_name
'Elizabeth A. Jacobs'
'Anna-Marie Fuller'
'Simon J. Lancaster'
'Joseph A. Wright'
_publ_section_title
;
 The hafnium-mediated NH activation of an amido-borane
;
_journal_name_full               Chem.Commun.
_journal_page_first              5870
_journal_paper_doi               10.1039/c1cc11320h
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C34 H16 B2 F20 Hf N2, 4(C4 H8 O)'
_chemical_formula_structural     {(C6F5)2HBNH2}2Hf(C5H5)2.4(C4H8O)
_chemical_formula_sum            'C50 H48 B2 F20 Hf N2 O4'
_chemical_formula_weight         1321.01
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 100.440(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4352(3)
_cell_length_b                   16.4726(3)
_cell_length_c                   23.8938(4)
_cell_measurement_reflns_used    43391
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      32.2313
_cell_measurement_theta_min      3.1171
_cell_volume                     5200.46(18)
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlisPro (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
;
SHELXL-97 (Sheldrick, 2008), PLATON (Spek, 2003), WinGX (Farrugia, 1999)
and enCIFer (Allen et al., 2004)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140(2)
_diffrn_detector_area_resol_mean 16.0050
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3/CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            107874
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    2.124
_exptl_absorpt_correction_T_max  1.0483
_exptl_absorpt_correction_T_min  0.9494
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSPACK; Oxford Diffraction, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'large blocks'
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.643
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     746
_refine_ls_number_reflns         15140
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0441P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0782
_reflns_number_gt                11611
_reflns_number_total             15140
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            c1cc11320h.txt
_cod_data_source_block           3
_cod_original_cell_volume        5200.46(17)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7106406
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Hf1 Hf 0.272048(9) 0.851330(6) 0.502651(4) 0.01842(4) Uani 1 1 d . . .
C1 C 0.3600(2) 0.93213(18) 0.43883(13) 0.0321(7) Uani 1 1 d . . .
H1 H 0.4214 0.9557 0.4550 0.039 Uiso 1 1 calc R . .
C2 C 0.3469(2) 0.85368(18) 0.41444(11) 0.0288(6) Uani 1 1 d . . .
H2 H 0.3981 0.8168 0.4113 0.035 Uiso 1 1 calc R . .
C3 C 0.2435(3) 0.84171(19) 0.39599(11) 0.0324(7) Uani 1 1 d . . .
H3 H 0.2134 0.7954 0.3782 0.039 Uiso 1 1 calc R . .
C4 C 0.1923(2) 0.9123(2) 0.40908(13) 0.0360(8) Uani 1 1 d . . .
H4 H 0.1226 0.9201 0.4020 0.043 Uiso 1 1 calc R . .
C5 C 0.2644(3) 0.96796(19) 0.43439(14) 0.0364(7) Uani 1 1 d . . .
H5 H 0.2514 1.0200 0.4463 0.044 Uiso 1 1 calc R . .
C6 C 0.1730(2) 0.86915(17) 0.58120(11) 0.0254(6) Uani 1 1 d . . .
H6 H 0.1160 0.8374 0.5819 0.030 Uiso 1 1 calc R . .
C7 C 0.1743(2) 0.94454(18) 0.55409(12) 0.0288(6) Uani 1 1 d . . .
H7 H 0.1187 0.9708 0.5328 0.035 Uiso 1 1 calc R . .
C8 C 0.2748(3) 0.97361(18) 0.56490(13) 0.0337(7) Uani 1 1 d . . .
H8 H 0.2970 1.0229 0.5526 0.040 Uiso 1 1 calc R . .
C9 C 0.3353(3) 0.9150(2) 0.59749(13) 0.0366(8) Uani 1 1 d . . .
H9 H 0.4047 0.9187 0.6105 0.044 Uiso 1 1 calc R . .
C10 C 0.2729(2) 0.84986(19) 0.60711(11) 0.0310(6) Uani 1 1 d . . .
H10 H 0.2938 0.8025 0.6270 0.037 Uiso 1 1 calc R . .
N11 N 0.13517(18) 0.76739(14) 0.48167(11) 0.0213(5) Uani 1 1 d . . .
B12 B 0.0234(2) 0.80144(19) 0.46186(12) 0.0212(6) Uani 1 1 d . . .
F22 F -0.12548(14) 0.89567(11) 0.38743(8) 0.0376(4) Uani 1 1 d . . .
F23 F -0.2183(2) 0.85923(17) 0.28167(10) 0.0730(8) Uani 1 1 d . . .
F24 F -0.1663(2) 0.7235(2) 0.22909(9) 0.0847(9) Uani 1 1 d . . .
F25 F -0.0221(2) 0.62230(17) 0.28494(10) 0.0710(8) Uani 1 1 d . . .
F26 F 0.06933(16) 0.65446(11) 0.39078(9) 0.0473(5) Uani 1 1 d . . .
F32 F -0.08259(15) 0.90012(10) 0.53826(8) 0.0386(4) Uani 1 1 d . . .
F33 F -0.20033(18) 0.84370(13) 0.60806(9) 0.0562(6) Uani 1 1 d . . .
F34 F -0.24016(17) 0.68235(15) 0.61334(10) 0.0618(6) Uani 1 1 d . . .
F35 F -0.15677(18) 0.57646(12) 0.54681(10) 0.0594(6) Uani 1 1 d . . .
F36 F -0.03489(16) 0.63053(11) 0.47778(8) 0.0413(5) Uani 1 1 d . . .
N41 N 0.34166(18) 0.72730(14) 0.51791(10) 0.0201(4) Uani 1 1 d . . .
B42 B 0.4470(2) 0.76484(19) 0.53782(13) 0.0211(6) Uani 1 1 d . . .
F52 F 0.49271(14) 0.59896(10) 0.51159(8) 0.0350(4) Uani 1 1 d . . .
F53 F 0.62423(16) 0.54796(11) 0.44692(9) 0.0475(5) Uani 1 1 d . . .
F54 F 0.73766(16) 0.65799(13) 0.40013(9) 0.0492(5) Uani 1 1 d . . .
F55 F 0.71444(14) 0.81969(12) 0.41867(9) 0.0426(5) Uani 1 1 d . . .
F56 F 0.58344(13) 0.87174(10) 0.48199(8) 0.0324(4) Uani 1 1 d . . .
F62 F 0.41383(16) 0.62701(12) 0.61635(8) 0.0434(5) Uani 1 1 d . . .
F63 F 0.5120(2) 0.60944(16) 0.72310(9) 0.0650(7) Uani 1 1 d . . .
F64 F 0.64852(19) 0.72310(18) 0.77198(8) 0.0731(8) Uani 1 1 d . . .
F65 F 0.68643(17) 0.85627(15) 0.71079(9) 0.0615(7) Uani 1 1 d . . .
F66 F 0.58799(14) 0.87563(12) 0.60331(8) 0.0389(4) Uani 1 1 d . . .
C21 C -0.0239(2) 0.77677(17) 0.39573(11) 0.0239(6) Uani 1 1 d . . .
C22 C -0.0972(2) 0.8266(2) 0.36415(12) 0.0302(6) Uani 1 1 d . . .
C23 C -0.1462(3) 0.8095(3) 0.30936(14) 0.0446(9) Uani 1 1 d . . .
C24 C -0.1205(3) 0.7410(3) 0.28324(14) 0.0513(10) Uani 1 1 d . . .
C25 C -0.0485(3) 0.6897(3) 0.31117(15) 0.0460(9) Uani 1 1 d . . .
C26 C -0.0019(2) 0.7083(2) 0.36619(13) 0.0330(7) Uani 1 1 d . . .
C31 C -0.05140(19) 0.76750(16) 0.50447(11) 0.0220(5) Uani 1 1 d . . .
C32 C -0.0979(2) 0.81808(18) 0.53859(12) 0.0263(6) Uani 1 1 d . . .
C33 C -0.1598(2) 0.7915(2) 0.57519(13) 0.0356(7) Uani 1 1 d . . .
C34 C -0.1793(2) 0.7098(2) 0.57825(14) 0.0391(8) Uani 1 1 d . . .
C35 C -0.1374(3) 0.6571(2) 0.54500(15) 0.0382(8) Uani 1 1 d . . .
C36 C -0.0747(2) 0.68600(18) 0.50966(13) 0.0295(6) Uani 1 1 d . . .
C51 C 0.52886(19) 0.73780(16) 0.49859(10) 0.0201(5) Uani 1 1 d . . .
C52 C 0.5452(2) 0.65607(17) 0.48828(12) 0.0249(6) Uani 1 1 d . . .
C53 C 0.6133(2) 0.62826(17) 0.45559(13) 0.0296(6) Uani 1 1 d . . .
C54 C 0.6703(2) 0.6837(2) 0.43169(13) 0.0321(7) Uani 1 1 d . . .
C55 C 0.6588(2) 0.76553(18) 0.44130(12) 0.0275(6) Uani 1 1 d . . .
C56 C 0.5903(2) 0.79012(17) 0.47429(12) 0.0239(6) Uani 1 1 d . . .
C61 C 0.4963(2) 0.75291(18) 0.60469(11) 0.0258(6) Uani 1 1 d . . .
C62 C 0.4810(2) 0.6863(2) 0.63784(13) 0.0325(7) Uani 1 1 d . . .
C63 C 0.5312(3) 0.6754(2) 0.69346(14) 0.0442(9) Uani 1 1 d . . .
C64 C 0.6000(3) 0.7322(3) 0.71777(13) 0.0484(10) Uani 1 1 d . . .
C65 C 0.6185(3) 0.7998(2) 0.68713(13) 0.0427(9) Uani 1 1 d . . .
C66 C 0.5669(2) 0.8085(2) 0.63183(12) 0.0318(7) Uani 1 1 d . . .
O71 O 0.17019(19) 0.64960(13) 0.58196(9) 0.0379(5) Uani 1 1 d . A .
C72 C 0.1699(3) 0.5644(2) 0.56691(16) 0.0462(9) Uani 1 1 d . . .
H72A H 0.2385 0.5435 0.5720 0.055 Uiso 0.64(2) 1 calc PR A 1
H72B H 0.1376 0.5564 0.5276 0.055 Uiso 0.64(2) 1 calc PR A 1
H72C H 0.1098 0.5516 0.5392 0.055 Uiso 0.36(2) 1 d PR A 2
H72D H 0.2288 0.5517 0.5503 0.055 Uiso 0.36(2) 1 d PR A 2
C73A C 0.1105(11) 0.5220(5) 0.6069(4) 0.048(2) Uani 0.64(2) 1 d P A 1
H73A H 0.0406 0.5139 0.5885 0.057 Uiso 0.64(2) 1 calc PR A 1
H73B H 0.1403 0.4698 0.6188 0.057 Uiso 0.64(2) 1 calc PR A 1
C73B C 0.167(2) 0.5175(8) 0.6188(8) 0.053(4) Uani 0.36(2) 1 d P A 2
H73C H 0.2341 0.5029 0.6380 0.064 Uiso 0.36(2) 1 calc PR A 2
H73D H 0.1267 0.4685 0.6103 0.064 Uiso 0.36(2) 1 calc PR A 2
C74 C 0.1164(5) 0.5761(3) 0.6548(2) 0.0911(19) Uani 1 1 d . . .
H74A H 0.1670 0.5569 0.6863 0.109 Uiso 0.64(2) 1 calc PR A 1
H74B H 0.0517 0.5784 0.6673 0.109 Uiso 0.64(2) 1 calc PR A 1
H74C H 0.1439 0.5695 0.6950 0.109 Uiso 0.36(2) 1 d PR A 2
H74D H 0.0440 0.5671 0.6492 0.109 Uiso 0.36(2) 1 d PR A 2
C75 C 0.1439(4) 0.6563(2) 0.63700(16) 0.0638(13) Uani 1 1 d . A .
H75A H 0.0874 0.6934 0.6357 0.077 Uiso 1 1 calc R . .
H75B H 0.2008 0.6774 0.6639 0.077 Uiso 1 1 calc R . .
O76 O 0.3191(2) 0.63963(12) 0.40651(9) 0.0393(5) Uani 1 1 d . . .
C77 C 0.3538(4) 0.6481(2) 0.35380(15) 0.0531(10) Uani 1 1 d . . .
H77A H 0.4164 0.6789 0.3594 0.064 Uiso 1 1 calc R . .
H77B H 0.3037 0.6770 0.3266 0.064 Uiso 1 1 calc R . .
C78 C 0.3705(4) 0.5658(3) 0.33184(19) 0.0727(14) Uani 1 1 d . . .
H78A H 0.4389 0.5606 0.3245 0.087 Uiso 1 1 calc R . .
H78B H 0.3233 0.5551 0.2968 0.087 Uiso 1 1 calc R . .
C79 C 0.3534(4) 0.5084(2) 0.37780(18) 0.0587(11) Uani 1 1 d . . .
H79A H 0.3179 0.4601 0.3617 0.070 Uiso 1 1 calc R . .
H79B H 0.4171 0.4924 0.4012 0.070 Uiso 1 1 calc R . .
C80 C 0.2905(3) 0.5559(2) 0.41159(16) 0.0474(9) Uani 1 1 d . . .
H80A H 0.2191 0.5484 0.3965 0.057 Uiso 1 1 calc R . .
H80B H 0.3040 0.5389 0.4511 0.057 Uiso 1 1 calc R . .
O81 O 0.0824(8) 0.8302(5) 0.7552(4) 0.236(4) Uani 1 1 d . . .
C82 C 0.1413(7) 0.9070(5) 0.7623(4) 0.141(3) Uani 1 1 d . . .
H82A H 0.1304 0.9349 0.7964 0.169 Uiso 1 1 calc R . .
H82B H 0.2130 0.8953 0.7660 0.169 Uiso 1 1 calc R . .
C83 C 0.1105(10) 0.9543(5) 0.7161(4) 0.175(5) Uani 1 1 d . . .
H83A H 0.1608 0.9544 0.6916 0.210 Uiso 1 1 calc R . .
H83B H 0.1002 1.0097 0.7275 0.210 Uiso 1 1 calc R . .
C84 C 0.0200(7) 0.9211(7) 0.6876(3) 0.142(4) Uani 1 1 d . . .
H84A H -0.0356 0.9384 0.7057 0.170 Uiso 1 1 calc R . .
H84B H 0.0066 0.9392 0.6484 0.170 Uiso 1 1 calc R . .
C85 C 0.0287(5) 0.8381(5) 0.6898(4) 0.127(3) Uani 1 1 d . . .
H85A H 0.0710 0.8177 0.6641 0.153 Uiso 1 1 calc R . .
H85B H -0.0367 0.8114 0.6822 0.153 Uiso 1 1 calc R . .
O86 O 0.5949(9) 1.1654(6) 0.7432(4) 0.250(5) Uani 1 1 d . . .
C87 C 0.5270(4) 1.1741(3) 0.6926(2) 0.0670(13) Uani 1 1 d . . .
H87A H 0.5622 1.1883 0.6619 0.080 Uiso 1 1 calc R . .
H87B H 0.4781 1.2163 0.6960 0.080 Uiso 1 1 calc R . .
C88 C 0.4793(4) 1.0995(4) 0.6822(2) 0.0830(16) Uani 1 1 d . . .
H88A H 0.4590 1.0912 0.6416 0.100 Uiso 1 1 calc R . .
H88B H 0.4191 1.0981 0.6993 0.100 Uiso 1 1 calc R . .
C89 C 0.5478(6) 1.0369(3) 0.7061(2) 0.110(2) Uani 1 1 d . . .
H89A H 0.5790 1.0115 0.6770 0.132 Uiso 1 1 calc R . .
H89B H 0.5132 0.9957 0.7243 0.132 Uiso 1 1 calc R . .
C90 C 0.6257(7) 1.0805(7) 0.7491(4) 0.156(4) Uani 1 1 d . . .
H90A H 0.6249 1.0609 0.7873 0.188 Uiso 1 1 calc R . .
H90B H 0.6931 1.0732 0.7406 0.188 Uiso 1 1 calc R . .
H11A H 0.130(3) 0.742(2) 0.5092(16) 0.050(12) Uiso 1 1 d . . .
H11B H 0.149(2) 0.7356(17) 0.4565(12) 0.016(7) Uiso 1 1 d . . .
H12 H 0.020(2) 0.8701(17) 0.4622(12) 0.026(8) Uiso 1 1 d . . .
H41A H 0.340(3) 0.7009(19) 0.4868(14) 0.035(9) Uiso 1 1 d . . .
H41B H 0.321(2) 0.7000(17) 0.5401(12) 0.016(7) Uiso 1 1 d . . .
H42 H 0.428(2) 0.8389(16) 0.5288(12) 0.022(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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 '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
N41 Hf1 N11 77.30(8) . . ?
N41 Hf1 C1 110.90(10) . . ?
N11 Hf1 C1 130.16(10) . . ?
N41 Hf1 C7 136.26(10) . . ?
N11 Hf1 C7 90.34(9) . . ?
C1 Hf1 C7 109.03(10) . . ?
N41 Hf1 C10 84.41(9) . . ?
N11 Hf1 C10 94.09(10) . . ?
C1 Hf1 C10 134.79(11) . . ?
C7 Hf1 C10 54.42(10) . . ?
N41 Hf1 C2 86.07(9) . . ?
N11 Hf1 C2 104.83(10) . . ?
C1 Hf1 C2 33.06(10) . . ?
C7 Hf1 C2 137.59(10) . . ?
C10 Hf1 C2 156.37(11) . . ?
N41 Hf1 C8 132.42(10) . . ?
N11 Hf1 C8 122.90(10) . . ?
C1 Hf1 C8 88.63(11) . . ?
C7 Hf1 C8 32.90(10) . . ?
C10 Hf1 C8 54.24(10) . . ?
C2 Hf1 C8 121.69(10) . . ?
N41 Hf1 C9 99.85(10) . . ?
N11 Hf1 C9 125.52(10) . . ?
C1 Hf1 C9 102.14(11) . . ?
C7 Hf1 C9 54.30(10) . . ?
C10 Hf1 C9 32.71(11) . . ?
C2 Hf1 C9 129.47(11) . . ?
C8 Hf1 C9 32.58(10) . . ?
N41 Hf1 C6 104.28(9) . . ?
N11 Hf1 C6 73.71(9) . . ?
C1 Hf1 C6 140.76(9) . . ?
C7 Hf1 C6 32.62(9) . . ?
C10 Hf1 C6 32.73(10) . . ?
C2 Hf1 C6 168.71(10) . . ?
C8 Hf1 C6 54.05(10) . . ?
C9 Hf1 C6 54.01(10) . . ?
N41 Hf1 C4 127.33(10) . . ?
N11 Hf1 C4 81.37(10) . . ?
C1 Hf1 C4 53.89(10) . . ?
C7 Hf1 C4 90.85(11) . . ?
C10 Hf1 C4 145.09(11) . . ?
C2 Hf1 C4 54.06(10) . . ?
C8 Hf1 C4 99.53(11) . . ?
C9 Hf1 C4 131.27(12) . . ?
C6 Hf1 C4 114.94(10) . . ?
N41 Hf1 C5 140.12(10) . . ?
N11 Hf1 C5 112.62(10) . . ?
C1 Hf1 C5 32.57(10) . . ?
C7 Hf1 C5 83.43(11) . . ?
C10 Hf1 C5 130.54(11) . . ?
C2 Hf1 C5 54.15(10) . . ?
C8 Hf1 C5 76.38(11) . . ?
C9 Hf1 C5 103.57(11) . . ?
C6 Hf1 C5 115.61(10) . . ?
C4 Hf1 C5 32.16(11) . . ?
N41 Hf1 C3 95.14(10) . . ?
N11 Hf1 C3 76.72(10) . . ?
C1 Hf1 C3 53.99(10) . . ?
C7 Hf1 C3 122.91(10) . . ?
C10 Hf1 C3 170.64(10) . . ?
C2 Hf1 C3 32.31(10) . . ?
C8 Hf1 C3 129.60(11) . . ?
C9 Hf1 C3 155.42(11) . . ?
C6 Hf1 C3 139.69(10) . . ?
C4 Hf1 C3 32.74(11) . . ?
C5 Hf1 C3 53.73(11) . . ?
N41 Hf1 H42 59.8(7) . . ?
N11 Hf1 H42 137.1(7) . . ?
C1 Hf1 H42 70.8(8) . . ?
C7 Hf1 H42 120.4(8) . . ?
C10 Hf1 H42 83.0(8) . . ?
C2 Hf1 H42 73.6(8) . . ?
C8 Hf1 H42 89.7(8) . . ?
C9 Hf1 H42 67.2(8) . . ?
C6 Hf1 H42 115.4(8) . . ?
C4 Hf1 H42 123.3(8) . . ?
C5 Hf1 H42 100.9(8) . . ?
C3 Hf1 H42 104.9(8) . . ?
C5 C1 C2 108.1(3) . . ?
C5 C1 Hf1 74.93(17) . . ?
C2 C1 Hf1 74.08(16) . . ?
C5 C1 H1 126.0 . . ?
C2 C1 H1 126.0 . . ?
Hf1 C1 H1 117.1 . . ?
C3 C2 C1 107.6(3) . . ?
C3 C2 Hf1 74.53(16) . . ?
C1 C2 Hf1 72.86(16) . . ?
C3 C2 H2 126.2 . . ?
C1 C2 H2 126.2 . . ?
Hf1 C2 H2 118.4 . . ?
C2 C3 C4 108.1(3) . . ?
C2 C3 Hf1 73.15(15) . . ?
C4 C3 Hf1 73.43(16) . . ?
C2 C3 H3 126.0 . . ?
C4 C3 H3 126.0 . . ?
Hf1 C3 H3 119.3 . . ?
C5 C4 C3 108.1(3) . . ?
C5 C4 Hf1 74.03(17) . . ?
C3 C4 Hf1 73.83(16) . . ?
C5 C4 H4 126.0 . . ?
C3 C4 H4 126.0 . . ?
Hf1 C4 H4 118.1 . . ?
C4 C5 C1 108.2(3) . . ?
C4 C5 Hf1 73.80(17) . . ?
C1 C5 Hf1 72.50(16) . . ?
C4 C5 H5 125.9 . . ?
C1 C5 H5 125.9 . . ?
Hf1 C5 H5 119.6 . . ?
C7 C6 C10 108.2(3) . . ?
C7 C6 Hf1 72.85(16) . . ?
C10 C6 Hf1 73.12(15) . . ?
C7 C6 H6 125.9 . . ?
C10 C6 H6 125.9 . . ?
Hf1 C6 H6 119.9 . . ?
C6 C7 C8 107.9(3) . . ?
C6 C7 Hf1 74.54(16) . . ?
C8 C7 Hf1 74.11(16) . . ?
C6 C7 H7 126.0 . . ?
C8 C7 H7 126.0 . . ?
Hf1 C7 H7 117.3 . . ?
C9 C8 C7 107.9(3) . . ?
C9 C8 Hf1 73.79(16) . . ?
C7 C8 Hf1 72.99(16) . . ?
C9 C8 H8 126.1 . . ?
C7 C8 H8 126.1 . . ?
Hf1 C8 H8 119.1 . . ?
C8 C9 C10 108.2(3) . . ?
C8 C9 Hf1 73.63(17) . . ?
C10 C9 Hf1 73.32(16) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
Hf1 C9 H9 119.0 . . ?
C9 C10 C6 107.7(3) . . ?
C9 C10 Hf1 73.97(17) . . ?
C6 C10 Hf1 74.15(15) . . ?
C9 C10 H10 126.1 . . ?
C6 C10 H10 126.1 . . ?
Hf1 C10 H10 117.8 . . ?
B12 N11 Hf1 122.05(17) . . ?
B12 N11 H11A 102(3) . . ?
Hf1 N11 H11A 109(3) . . ?
B12 N11 H11B 108.9(19) . . ?
Hf1 N11 H11B 105(2) . . ?
H11A N11 H11B 109(3) . . ?
N11 B12 C21 112.2(2) . . ?
N11 B12 C31 110.1(2) . . ?
C21 B12 C31 109.6(2) . . ?
N11 B12 H12 113.0(16) . . ?
C21 B12 H12 104.1(15) . . ?
C31 B12 H12 107.4(15) . . ?
B42 N41 Hf1 90.98(15) . . ?
B42 N41 H41A 110(2) . . ?
Hf1 N41 H41A 112(2) . . ?
B42 N41 H41B 116(2) . . ?
Hf1 N41 H41B 117(2) . . ?
H41A N41 H41B 110(3) . . ?
N41 B42 C61 116.3(2) . . ?
N41 B42 C51 113.0(2) . . ?
C61 B42 C51 109.5(2) . . ?
N41 B42 H42 101.2(14) . . ?
C61 B42 H42 108.6(13) . . ?
C51 B42 H42 107.5(14) . . ?
C26 C21 C22 113.4(3) . . ?
C26 C21 B12 127.4(3) . . ?
C22 C21 B12 119.1(2) . . ?
F22 C22 C23 116.1(3) . . ?
F22 C22 C21 119.8(2) . . ?
C23 C22 C21 124.1(3) . . ?
F23 C23 C24 119.8(3) . . ?
F23 C23 C22 121.2(4) . . ?
C24 C23 C22 119.0(3) . . ?
F24 C24 C23 120.2(4) . . ?
F24 C24 C25 119.5(4) . . ?
C23 C24 C25 120.3(3) . . ?
F25 C25 C24 120.3(3) . . ?
F25 C25 C26 120.6(4) . . ?
C24 C25 C26 119.1(3) . . ?
F26 C26 C25 115.4(3) . . ?
F26 C26 C21 120.5(3) . . ?
C25 C26 C21 124.1(3) . . ?
C36 C31 C32 113.2(3) . . ?
C36 C31 B12 123.7(2) . . ?
C32 C31 B12 123.1(2) . . ?
F32 C32 C33 115.2(3) . . ?
F32 C32 C31 120.3(2) . . ?
C33 C32 C31 124.5(3) . . ?
F33 C33 C34 119.6(3) . . ?
F33 C33 C32 121.3(3) . . ?
C34 C33 C32 119.1(3) . . ?
F34 C34 C35 120.6(3) . . ?
F34 C34 C33 120.2(3) . . ?
C35 C34 C33 119.2(3) . . ?
F35 C35 C34 120.2(3) . . ?
F35 C35 C36 119.9(3) . . ?
C34 C35 C36 119.9(3) . . ?
F36 C36 C35 117.2(3) . . ?
F36 C36 C31 118.8(3) . . ?
C35 C36 C31 124.1(3) . . ?
C56 C51 C52 113.6(2) . . ?
C56 C51 B42 125.7(2) . . ?
C52 C51 B42 120.6(2) . . ?
F52 C52 C53 116.7(2) . . ?
F52 C52 C51 119.2(2) . . ?
C53 C52 C51 124.1(3) . . ?
F53 C53 C54 120.0(3) . . ?
F53 C53 C52 120.8(3) . . ?
C54 C53 C52 119.2(3) . . ?
F54 C54 C53 120.2(3) . . ?
F54 C54 C55 120.4(3) . . ?
C53 C54 C55 119.3(3) . . ?
F55 C55 C56 121.0(3) . . ?
F55 C55 C54 119.7(3) . . ?
C56 C55 C54 119.3(3) . . ?
F56 C56 C55 115.9(2) . . ?
F56 C56 C51 119.7(2) . . ?
C55 C56 C51 124.4(3) . . ?
C62 C61 C66 114.4(3) . . ?
C62 C61 B42 125.4(3) . . ?
C66 C61 B42 120.0(3) . . ?
F62 C62 C63 116.1(3) . . ?
F62 C62 C61 120.4(3) . . ?
C63 C62 C61 123.5(3) . . ?
F63 C63 C64 120.5(3) . . ?
F63 C63 C62 120.1(4) . . ?
C64 C63 C62 119.4(3) . . ?
F64 C64 C63 120.2(4) . . ?
F64 C64 C65 119.9(4) . . ?
C63 C64 C65 120.0(3) . . ?
F65 C65 C64 120.4(3) . . ?
F65 C65 C66 120.7(3) . . ?
C64 C65 C66 119.0(3) . . ?
F66 C66 C65 116.8(3) . . ?
F66 C66 C61 119.3(3) . . ?
C65 C66 C61 123.9(3) . . ?
C75 O71 C72 108.3(3) . . ?
O71 C72 C73B 107.4(6) . . ?
O71 C72 C73A 105.5(4) . . ?
O71 C72 H72A 110.6 . . ?
C73B C72 H72A 83.1 . . ?
C73A C72 H72A 110.6 . . ?
O71 C72 H72B 110.6 . . ?
C73B C72 H72B 132.1 . . ?
C73A C72 H72B 110.6 . . ?
H72A C72 H72B 108.8 . . ?
O71 C72 H72C 110.1 . . ?
C73B C72 H72C 108.3 . . ?
C73A C72 H72C 82.1 . . ?
H72A C72 H72C 131.5 . . ?
O71 C72 H72D 110.2 . . ?
C73B C72 H72D 112.5 . . ?
C73A C72 H72D 135.9 . . ?
H72B C72 H72D 80.2 . . ?
H72C C72 H72D 108.3 . . ?
C74 C73A C72 104.8(5) . . ?
C74 C73A H73A 110.8 . . ?
C72 C73A H73A 110.8 . . ?
C74 C73A H73B 110.8 . . ?
C72 C73A H73B 110.8 . . ?
H73A C73A H73B 108.9 . . ?
C72 C73B C74 103.1(9) . . ?
C72 C73B H73C 111.1 . . ?
C74 C73B H73C 111.1 . . ?
C72 C73B H73D 111.1 . . ?
C74 C73B H73D 111.1 . . ?
H73C C73B H73D 109.1 . . ?
C73A C74 C75 108.0(4) . . ?
C75 C74 C73B 104.3(7) . . ?
C73A C74 H74A 110.1 . . ?
C75 C74 H74A 110.1 . . ?
C73B C74 H74A 84.9 . . ?
C73A C74 H74B 110.1 . . ?
C75 C74 H74B 110.1 . . ?
C73B C74 H74B 135.1 . . ?
H74A C74 H74B 108.4 . . ?
C73A C74 H74C 132.3 . . ?
C75 C74 H74C 108.7 . . ?
C73B C74 H74C 111.0 . . ?
H74B C74 H74C 84.4 . . ?
C73A C74 H74D 83.3 . . ?
C75 C74 H74D 113.6 . . ?
C73B C74 H74D 111.0 . . ?
H74A C74 H74D 127.0 . . ?
H74C C74 H74D 108.3 . . ?
O71 C75 C74 108.5(3) . . ?
O71 C75 H75A 110.0 . . ?
C74 C75 H75A 110.0 . . ?
O71 C75 H75B 110.0 . . ?
C74 C75 H75B 110.0 . . ?
H75A C75 H75B 108.4 . . ?
C77 O76 C80 107.6(3) . . ?
O76 C77 C78 108.5(3) . . ?
O76 C77 H77A 110.0 . . ?
C78 C77 H77A 110.0 . . ?
O76 C77 H77B 110.0 . . ?
C78 C77 H77B 110.0 . . ?
H77A C77 H77B 108.4 . . ?
C77 C78 C79 105.3(3) . . ?
C77 C78 H78A 110.7 . . ?
C79 C78 H78A 110.7 . . ?
C77 C78 H78B 110.7 . . ?
C79 C78 H78B 110.7 . . ?
H78A C78 H78B 108.8 . . ?
C80 C79 C78 104.1(3) . . ?
C80 C79 H79A 110.9 . . ?
C78 C79 H79A 110.9 . . ?
C80 C79 H79B 110.9 . . ?
C78 C79 H79B 110.9 . . ?
H79A C79 H79B 109.0 . . ?
O76 C80 C79 105.7(3) . . ?
O76 C80 H80A 110.6 . . ?
C79 C80 H80A 110.6 . . ?
O76 C80 H80B 110.6 . . ?
C79 C80 H80B 110.6 . . ?
H80A C80 H80B 108.7 . . ?
C82 O81 C85 100.3(6) . . ?
C83 C82 O81 108.6(9) . . ?
C83 C82 H82A 110.0 . . ?
O81 C82 H82A 110.0 . . ?
C83 C82 H82B 110.0 . . ?
O81 C82 H82B 110.0 . . ?
H82A C82 H82B 108.3 . . ?
C82 C83 C84 106.4(9) . . ?
C82 C83 H83A 110.4 . . ?
C84 C83 H83A 110.5 . . ?
C82 C83 H83B 110.4 . . ?
C84 C83 H83B 110.5 . . ?
H83A C83 H83B 108.6 . . ?
C85 C84 C83 108.2(8) . . ?
C85 C84 H84A 110.1 . . ?
C83 C84 H84A 110.1 . . ?
C85 C84 H84B 110.1 . . ?
C83 C84 H84B 110.1 . . ?
H84A C84 H84B 108.4 . . ?
C84 C85 O81 98.0(6) . . ?
C84 C85 H85A 112.2 . . ?
O81 C85 H85A 112.2 . . ?
C84 C85 H85B 112.2 . . ?
O81 C85 H85B 112.2 . . ?
H85A C85 H85B 109.8 . . ?
C87 O86 C90 108.4(7) . . ?
O86 C87 C88 105.9(5) . . ?
O86 C87 H87A 110.6 . . ?
C88 C87 H87A 110.6 . . ?
O86 C87 H87B 110.6 . . ?
C88 C87 H87B 110.6 . . ?
H87A C87 H87B 108.7 . . ?
C87 C88 C89 108.9(5) . . ?
C87 C88 H88A 109.9 . . ?
C89 C88 H88A 109.9 . . ?
C87 C88 H88B 109.9 . . ?
C89 C88 H88B 109.9 . . ?
H88A C88 H88B 108.3 . . ?
C88 C89 C90 104.2(5) . . ?
C88 C89 H89A 110.9 . . ?
C90 C89 H89A 110.9 . . ?
C88 C89 H89B 110.9 . . ?
C90 C89 H89B 110.9 . . ?
H89A C89 H89B 108.9 . . ?
O86 C90 C89 103.9(7) . . ?
O86 C90 H90A 111.0 . . ?
C89 C90 H90A 111.0 . . ?
O86 C90 H90B 111.0 . . ?
C89 C90 H90B 111.0 . . ?
H90A C90 H90B 109.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hf1 N41 2.249(2) . ?
Hf1 N11 2.283(2) . ?
Hf1 C1 2.479(3) . ?
Hf1 C7 2.486(3) . ?
Hf1 C10 2.494(3) . ?
Hf1 C2 2.495(3) . ?
Hf1 C8 2.500(3) . ?
Hf1 C9 2.502(3) . ?
Hf1 C6 2.507(3) . ?
Hf1 C4 2.507(3) . ?
Hf1 C5 2.510(3) . ?
Hf1 C3 2.513(3) . ?
Hf1 H42 2.09(3) . ?
C1 C5 1.400(4) . ?
C1 C2 1.415(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.394(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.415(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.390(5) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.402(4) . ?
C6 C10 1.409(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.412(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.403(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.407(5) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
N11 B12 1.592(4) . ?
N11 H11A 0.79(4) . ?
N11 H11B 0.84(3) . ?
B12 C21 1.644(4) . ?
B12 C31 1.652(4) . ?
B12 H12 1.13(3) . ?
F22 C22 1.350(4) . ?
F23 C23 1.347(4) . ?
F24 C24 1.359(4) . ?
F25 C25 1.354(4) . ?
F26 C26 1.357(4) . ?
F32 C32 1.367(3) . ?
F33 C33 1.345(4) . ?
F34 C34 1.351(4) . ?
F35 C35 1.356(3) . ?
F36 C36 1.360(4) . ?
N41 B42 1.538(4) . ?
N41 H41A 0.86(3) . ?
N41 H41B 0.78(3) . ?
B42 C61 1.627(4) . ?
B42 C51 1.631(4) . ?
B42 H42 1.26(3) . ?
F52 C52 1.354(3) . ?
F53 C53 1.351(3) . ?
F54 C54 1.347(3) . ?
F55 C55 1.339(3) . ?
F56 C56 1.362(3) . ?
F62 C62 1.365(4) . ?
F63 C63 1.347(4) . ?
F64 C64 1.349(4) . ?
F65 C65 1.354(4) . ?
F66 C66 1.355(4) . ?
C21 C26 1.391(4) . ?
C21 C22 1.395(4) . ?
C22 C23 1.383(4) . ?
C23 C24 1.364(6) . ?
C24 C25 1.364(6) . ?
C25 C26 1.384(4) . ?
C31 C36 1.389(4) . ?
C31 C32 1.390(4) . ?
C32 C33 1.383(4) . ?
C33 C34 1.376(5) . ?
C34 C35 1.365(5) . ?
C35 C36 1.381(4) . ?
C51 C56 1.391(4) . ?
C51 C52 1.393(4) . ?
C52 C53 1.385(4) . ?
C53 C54 1.380(5) . ?
C54 C55 1.381(4) . ?
C55 C56 1.377(4) . ?
C61 C62 1.390(4) . ?
C61 C66 1.392(4) . ?
C62 C63 1.389(4) . ?
C63 C64 1.369(6) . ?
C64 C65 1.379(6) . ?
C65 C66 1.384(4) . ?
O71 C75 1.427(4) . ?
O71 C72 1.449(4) . ?
C72 C73B 1.469(15) . ?
C72 C73A 1.521(9) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C72 H72C 0.9700 . ?
C72 H72D 0.9700 . ?
C73A C74 1.442(9) . ?
C73A H73A 0.9700 . ?
C73A H73B 0.9700 . ?
C73B C74 1.528(16) . ?
C73B H73C 0.9700 . ?
C73B H73D 0.9700 . ?
C74 C75 1.456(5) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C74 H74C 0.9700 . ?
C74 H74D 0.9700 . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
O76 C77 1.426(4) . ?
O76 C80 1.443(4) . ?
C77 C78 1.486(5) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C78 C79 1.498(6) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C79 C80 1.492(5) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
O81 C82 1.485(11) . ?
O81 C85 1.602(11) . ?
C82 C83 1.353(10) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C83 C84 1.393(13) . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C84 C85 1.371(11) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
O86 C87 1.384(11) . ?
O86 C90 1.458(11) . ?
C87 C88 1.388(7) . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C88 C89 1.430(8) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C89 C90 1.509(10) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N11 H11A O71 0.79(4) 2.30(4) 3.053(3) 158(4) .
N11 H11B F26 0.84(3) 2.19(3) 2.874(3) 139(3) .
N41 H41A O76 0.86(3) 2.14(3) 2.995(3) 173(3) .
N41 H41B F62 0.78(3) 2.34(3) 2.894(3) 129(3) .
N41 H41B O71 0.78(3) 2.56(3) 3.250(3) 148(3) .
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
N41 Hf1 C1 C5 158.10(19) . . . . ?
N11 Hf1 C1 C5 67.3(2) . . . . ?
C7 Hf1 C1 C5 -40.1(2) . . . . ?
C10 Hf1 C1 C5 -98.5(2) . . . . ?
C2 Hf1 C1 C5 114.3(3) . . . . ?
C8 Hf1 C1 C5 -66.4(2) . . . . ?
C9 Hf1 C1 C5 -96.3(2) . . . . ?
C6 Hf1 C1 C5 -49.6(3) . . . . ?
C4 Hf1 C1 C5 36.4(2) . . . . ?
C3 Hf1 C1 C5 77.3(2) . . . . ?
N41 Hf1 C1 C2 43.9(2) . . . . ?
N11 Hf1 C1 C2 -47.0(2) . . . . ?
C7 Hf1 C1 C2 -154.38(18) . . . . ?
C10 Hf1 C1 C2 147.27(19) . . . . ?
C8 Hf1 C1 C2 179.34(19) . . . . ?
C9 Hf1 C1 C2 149.49(18) . . . . ?
C6 Hf1 C1 C2 -163.90(17) . . . . ?
C4 Hf1 C1 C2 -77.8(2) . . . . ?
C5 Hf1 C1 C2 -114.3(3) . . . . ?
C3 Hf1 C1 C2 -37.00(18) . . . . ?
C5 C1 C2 C3 -0.8(3) . . . . ?
Hf1 C1 C2 C3 67.03(19) . . . . ?
C5 C1 C2 Hf1 -67.8(2) . . . . ?
N41 Hf1 C2 C3 106.06(18) . . . . ?
N11 Hf1 C2 C3 30.31(19) . . . . ?
C1 Hf1 C2 C3 -114.4(3) . . . . ?
C7 Hf1 C2 C3 -77.1(2) . . . . ?
C10 Hf1 C2 C3 172.4(2) . . . . ?
C8 Hf1 C2 C3 -115.16(19) . . . . ?
C9 Hf1 C2 C3 -154.40(18) . . . . ?
C6 Hf1 C2 C3 -50.7(6) . . . . ?
C4 Hf1 C2 C3 -37.12(18) . . . . ?
C5 Hf1 C2 C3 -77.1(2) . . . . ?
N41 Hf1 C2 C1 -139.56(19) . . . . ?
N11 Hf1 C2 C1 144.69(18) . . . . ?
C7 Hf1 C2 C1 37.3(2) . . . . ?
C10 Hf1 C2 C1 -73.2(3) . . . . ?
C8 Hf1 C2 C1 -0.8(2) . . . . ?
C9 Hf1 C2 C1 -40.0(2) . . . . ?
C6 Hf1 C2 C1 63.7(6) . . . . ?
C4 Hf1 C2 C1 77.3(2) . . . . ?
C5 Hf1 C2 C1 37.27(18) . . . . ?
C3 Hf1 C2 C1 114.4(3) . . . . ?
C1 C2 C3 C4 -0.3(3) . . . . ?
Hf1 C2 C3 C4 65.64(19) . . . . ?
C1 C2 C3 Hf1 -65.91(19) . . . . ?
N41 Hf1 C3 C2 -74.28(18) . . . . ?
N11 Hf1 C3 C2 -149.92(19) . . . . ?
C1 Hf1 C3 C2 37.89(17) . . . . ?
C7 Hf1 C3 C2 128.45(18) . . . . ?
C8 Hf1 C3 C2 88.1(2) . . . . ?
C9 Hf1 C3 C2 53.3(3) . . . . ?
C6 Hf1 C3 C2 166.46(17) . . . . ?
C4 Hf1 C3 C2 115.4(3) . . . . ?
C5 Hf1 C3 C2 78.53(19) . . . . ?
N41 Hf1 C3 C4 170.34(19) . . . . ?
N11 Hf1 C3 C4 94.70(19) . . . . ?
C1 Hf1 C3 C4 -77.5(2) . . . . ?
C7 Hf1 C3 C4 13.1(2) . . . . ?
C2 Hf1 C3 C4 -115.4(3) . . . . ?
C8 Hf1 C3 C4 -27.2(2) . . . . ?
C9 Hf1 C3 C4 -62.1(3) . . . . ?
C6 Hf1 C3 C4 51.1(2) . . . . ?
C5 Hf1 C3 C4 -36.84(18) . . . . ?
C2 C3 C4 C5 1.2(3) . . . . ?
Hf1 C3 C4 C5 66.7(2) . . . . ?
C2 C3 C4 Hf1 -65.46(19) . . . . ?
N41 Hf1 C4 C5 -126.87(19) . . . . ?
N11 Hf1 C4 C5 166.4(2) . . . . ?
C1 Hf1 C4 C5 -36.93(18) . . . . ?
C7 Hf1 C4 C5 76.2(2) . . . . ?
C10 Hf1 C4 C5 81.7(3) . . . . ?
C2 Hf1 C4 C5 -78.1(2) . . . . ?
C8 Hf1 C4 C5 44.3(2) . . . . ?
C9 Hf1 C4 C5 36.0(2) . . . . ?
C6 Hf1 C4 C5 99.0(2) . . . . ?
C3 Hf1 C4 C5 -114.7(3) . . . . ?
N41 Hf1 C4 C3 -12.1(2) . . . . ?
N11 Hf1 C4 C3 -78.84(19) . . . . ?
C1 Hf1 C4 C3 77.8(2) . . . . ?
C7 Hf1 C4 C3 -169.05(19) . . . . ?
C10 Hf1 C4 C3 -163.59(19) . . . . ?
C2 Hf1 C4 C3 36.62(18) . . . . ?
C8 Hf1 C4 C3 159.05(19) . . . . ?
C9 Hf1 C4 C3 150.73(18) . . . . ?
C6 Hf1 C4 C3 -146.29(17) . . . . ?
C5 Hf1 C4 C3 114.7(3) . . . . ?
C3 C4 C5 C1 -1.7(3) . . . . ?
Hf1 C4 C5 C1 64.8(2) . . . . ?
C3 C4 C5 Hf1 -66.55(19) . . . . ?
C2 C1 C5 C4 1.6(3) . . . . ?
Hf1 C1 C5 C4 -65.7(2) . . . . ?
C2 C1 C5 Hf1 67.25(19) . . . . ?
N41 Hf1 C5 C4 82.7(2) . . . . ?
N11 Hf1 C5 C4 -14.6(2) . . . . ?
C1 Hf1 C5 C4 115.6(3) . . . . ?
C7 Hf1 C5 C4 -102.2(2) . . . . ?
C10 Hf1 C5 C4 -131.8(2) . . . . ?
C2 Hf1 C5 C4 77.8(2) . . . . ?
C8 Hf1 C5 C4 -134.9(2) . . . . ?
C9 Hf1 C5 C4 -153.0(2) . . . . ?
C6 Hf1 C5 C4 -96.7(2) . . . . ?
C3 Hf1 C5 C4 37.53(19) . . . . ?
N41 Hf1 C5 C1 -32.9(3) . . . . ?
N11 Hf1 C5 C1 -130.21(19) . . . . ?
C7 Hf1 C5 C1 142.2(2) . . . . ?
C10 Hf1 C5 C1 112.5(2) . . . . ?
C2 Hf1 C5 C1 -37.85(18) . . . . ?
C8 Hf1 C5 C1 109.5(2) . . . . ?
C9 Hf1 C5 C1 91.4(2) . . . . ?
C6 Hf1 C5 C1 147.69(18) . . . . ?
C4 Hf1 C5 C1 -115.6(3) . . . . ?
C3 Hf1 C5 C1 -78.1(2) . . . . ?
N41 Hf1 C6 C7 170.19(17) . . . . ?
N11 Hf1 C6 C7 -117.91(18) . . . . ?
C1 Hf1 C6 C7 16.9(3) . . . . ?
C10 Hf1 C6 C7 115.8(3) . . . . ?
C2 Hf1 C6 C7 -33.8(6) . . . . ?
C8 Hf1 C6 C7 37.72(17) . . . . ?
C9 Hf1 C6 C7 78.28(19) . . . . ?
C4 Hf1 C6 C7 -45.9(2) . . . . ?
C5 Hf1 C6 C7 -10.2(2) . . . . ?
C3 Hf1 C6 C7 -73.5(2) . . . . ?
N41 Hf1 C6 C10 54.42(19) . . . . ?
N11 Hf1 C6 C10 126.32(19) . . . . ?
C1 Hf1 C6 C10 -98.9(2) . . . . ?
C7 Hf1 C6 C10 -115.8(3) . . . . ?
C2 Hf1 C6 C10 -149.5(5) . . . . ?
C8 Hf1 C6 C10 -78.1(2) . . . . ?
C9 Hf1 C6 C10 -37.50(18) . . . . ?
C4 Hf1 C6 C10 -161.65(18) . . . . ?
C5 Hf1 C6 C10 -125.98(19) . . . . ?
C3 Hf1 C6 C10 170.71(19) . . . . ?
C10 C6 C7 C8 -2.1(3) . . . . ?
Hf1 C6 C7 C8 -67.18(19) . . . . ?
C10 C6 C7 Hf1 65.09(18) . . . . ?
N41 Hf1 C7 C6 -13.8(2) . . . . ?
N11 Hf1 C7 C6 58.02(18) . . . . ?
C1 Hf1 C7 C6 -168.81(17) . . . . ?
C10 Hf1 C7 C6 -36.78(17) . . . . ?
C2 Hf1 C7 C6 170.72(16) . . . . ?
C8 Hf1 C7 C6 -114.2(3) . . . . ?
C9 Hf1 C7 C6 -77.32(19) . . . . ?
C4 Hf1 C7 C6 139.39(18) . . . . ?
C5 Hf1 C7 C6 170.75(19) . . . . ?
C3 Hf1 C7 C6 132.36(17) . . . . ?
N41 Hf1 C7 C8 100.4(2) . . . . ?
N11 Hf1 C7 C8 172.25(19) . . . . ?
C1 Hf1 C7 C8 -54.6(2) . . . . ?
C10 Hf1 C7 C8 77.5(2) . . . . ?
C2 Hf1 C7 C8 -75.0(2) . . . . ?
C9 Hf1 C7 C8 36.92(18) . . . . ?
C6 Hf1 C7 C8 114.2(3) . . . . ?
C4 Hf1 C7 C8 -106.38(19) . . . . ?
C5 Hf1 C7 C8 -75.0(2) . . . . ?
C3 Hf1 C7 C8 -113.40(19) . . . . ?
C6 C7 C8 C9 1.4(3) . . . . ?
Hf1 C7 C8 C9 -66.1(2) . . . . ?
C6 C7 C8 Hf1 67.46(19) . . . . ?
N41 Hf1 C8 C9 2.2(3) . . . . ?
N11 Hf1 C8 C9 105.8(2) . . . . ?
C1 Hf1 C8 C9 -115.3(2) . . . . ?
C7 Hf1 C8 C9 115.1(3) . . . . ?
C10 Hf1 C8 C9 36.99(19) . . . . ?
C2 Hf1 C8 C9 -114.9(2) . . . . ?
C6 Hf1 C8 C9 77.7(2) . . . . ?
C4 Hf1 C8 C9 -168.3(2) . . . . ?
C5 Hf1 C8 C9 -145.8(2) . . . . ?
C3 Hf1 C8 C9 -153.81(19) . . . . ?
N41 Hf1 C8 C7 -112.91(19) . . . . ?
N11 Hf1 C8 C7 -9.2(2) . . . . ?
C1 Hf1 C8 C7 129.60(19) . . . . ?
C10 Hf1 C8 C7 -78.1(2) . . . . ?
C2 Hf1 C8 C7 130.02(18) . . . . ?
C9 Hf1 C8 C7 -115.1(3) . . . . ?
C6 Hf1 C8 C7 -37.38(17) . . . . ?
C4 Hf1 C8 C7 76.60(19) . . . . ?
C5 Hf1 C8 C7 99.1(2) . . . . ?
C3 Hf1 C8 C7 91.1(2) . . . . ?
C7 C8 C9 C10 -0.2(3) . . . . ?
Hf1 C8 C9 C10 -65.7(2) . . . . ?
C7 C8 C9 Hf1 65.5(2) . . . . ?
N41 Hf1 C9 C8 -178.39(19) . . . . ?
N11 Hf1 C9 C8 -97.0(2) . . . . ?
C1 Hf1 C9 C8 67.5(2) . . . . ?
C7 Hf1 C9 C8 -37.30(18) . . . . ?
C10 Hf1 C9 C8 -115.4(3) . . . . ?
C2 Hf1 C9 C8 88.6(2) . . . . ?
C6 Hf1 C9 C8 -77.8(2) . . . . ?
C4 Hf1 C9 C8 15.4(3) . . . . ?
C5 Hf1 C9 C8 34.1(2) . . . . ?
C3 Hf1 C9 C8 54.8(4) . . . . ?
N41 Hf1 C9 C10 -63.03(19) . . . . ?
N11 Hf1 C9 C10 18.3(2) . . . . ?
C1 Hf1 C9 C10 -177.09(18) . . . . ?
C7 Hf1 C9 C10 78.1(2) . . . . ?
C2 Hf1 C9 C10 -156.06(18) . . . . ?
C8 Hf1 C9 C10 115.4(3) . . . . ?
C6 Hf1 C9 C10 37.53(18) . . . . ?
C4 Hf1 C9 C10 130.73(19) . . . . ?
C5 Hf1 C9 C10 149.50(18) . . . . ?
C3 Hf1 C9 C10 170.2(2) . . . . ?
C8 C9 C10 C6 -1.1(3) . . . . ?
Hf1 C9 C10 C6 -67.03(18) . . . . ?
C8 C9 C10 Hf1 65.9(2) . . . . ?
C7 C6 C10 C9 2.0(3) . . . . ?
Hf1 C6 C10 C9 66.91(19) . . . . ?
C7 C6 C10 Hf1 -64.91(18) . . . . ?
N41 Hf1 C10 C9 118.08(19) . . . . ?
N11 Hf1 C10 C9 -165.12(19) . . . . ?
C1 Hf1 C10 C9 4.0(3) . . . . ?
C7 Hf1 C10 C9 -77.6(2) . . . . ?
C2 Hf1 C10 C9 51.4(3) . . . . ?
C8 Hf1 C10 C9 -36.84(18) . . . . ?
C6 Hf1 C10 C9 -114.3(3) . . . . ?
C4 Hf1 C10 C9 -84.4(3) . . . . ?
C5 Hf1 C10 C9 -40.5(2) . . . . ?
N41 Hf1 C10 C6 -127.63(18) . . . . ?
N11 Hf1 C10 C6 -50.84(18) . . . . ?
C1 Hf1 C10 C6 118.29(19) . . . . ?
C7 Hf1 C10 C6 36.64(17) . . . . ?
C2 Hf1 C10 C6 165.7(2) . . . . ?
C8 Hf1 C10 C6 77.44(19) . . . . ?
C9 Hf1 C10 C6 114.3(3) . . . . ?
C4 Hf1 C10 C6 29.9(3) . . . . ?
C5 Hf1 C10 C6 73.8(2) . . . . ?
N41 Hf1 N11 B12 179.9(2) . . . . ?
C1 Hf1 N11 B12 -73.4(2) . . . . ?
C7 Hf1 N11 B12 42.2(2) . . . . ?
C10 Hf1 N11 B12 96.5(2) . . . . ?
C2 Hf1 N11 B12 -97.7(2) . . . . ?
C8 Hf1 N11 B12 47.2(2) . . . . ?
C9 Hf1 N11 B12 86.7(2) . . . . ?
C6 Hf1 N11 B12 70.6(2) . . . . ?
C4 Hf1 N11 B12 -48.6(2) . . . . ?
C5 Hf1 N11 B12 -40.8(2) . . . . ?
C3 Hf1 N11 B12 -81.7(2) . . . . ?
Hf1 N11 B12 C21 113.8(2) . . . . ?
Hf1 N11 B12 C31 -123.8(2) . . . . ?
N11 Hf1 N41 B42 -177.33(17) . . . . ?
C1 Hf1 N41 B42 54.24(17) . . . . ?
C7 Hf1 N41 B42 -100.44(18) . . . . ?
C10 Hf1 N41 B42 -81.85(16) . . . . ?
C2 Hf1 N41 B42 76.50(16) . . . . ?
C8 Hf1 N41 B42 -54.1(2) . . . . ?
C9 Hf1 N41 B42 -52.91(17) . . . . ?
C6 Hf1 N41 B42 -108.07(16) . . . . ?
C4 Hf1 N41 B42 114.10(16) . . . . ?
C5 Hf1 N41 B42 72.5(2) . . . . ?
C3 Hf1 N41 B42 107.55(16) . . . . ?
Hf1 N41 B42 C61 112.6(2) . . . . ?
Hf1 N41 B42 C51 -119.4(2) . . . . ?
N11 B12 C21 C26 29.4(4) . . . . ?
C31 B12 C21 C26 -93.3(3) . . . . ?
N11 B12 C21 C22 -152.9(3) . . . . ?
C31 B12 C21 C22 84.4(3) . . . . ?
C26 C21 C22 F22 -179.5(3) . . . . ?
B12 C21 C22 F22 2.5(4) . . . . ?
C26 C21 C22 C23 1.7(4) . . . . ?
B12 C21 C22 C23 -176.3(3) . . . . ?
F22 C22 C23 F23 -0.6(5) . . . . ?
C21 C22 C23 F23 178.2(3) . . . . ?
F22 C22 C23 C24 179.5(3) . . . . ?
C21 C22 C23 C24 -1.7(5) . . . . ?
F23 C23 C24 F24 1.1(6) . . . . ?
C22 C23 C24 F24 -179.0(3) . . . . ?
F23 C23 C24 C25 -179.2(4) . . . . ?
C22 C23 C24 C25 0.8(6) . . . . ?
F24 C24 C25 F25 0.7(6) . . . . ?
C23 C24 C25 F25 -179.1(4) . . . . ?
F24 C24 C25 C26 179.7(3) . . . . ?
C23 C24 C25 C26 -0.1(6) . . . . ?
F25 C25 C26 F26 -0.6(5) . . . . ?
C24 C25 C26 F26 -179.6(3) . . . . ?
F25 C25 C26 C21 179.2(3) . . . . ?
C24 C25 C26 C21 0.2(5) . . . . ?
C22 C21 C26 F26 178.8(3) . . . . ?
B12 C21 C26 F26 -3.4(5) . . . . ?
C22 C21 C26 C25 -1.0(5) . . . . ?
B12 C21 C26 C25 176.9(3) . . . . ?
N11 B12 C31 C36 -64.1(3) . . . . ?
C21 B12 C31 C36 59.9(3) . . . . ?
N11 B12 C31 C32 116.3(3) . . . . ?
C21 B12 C31 C32 -119.8(3) . . . . ?
C36 C31 C32 F32 -179.9(2) . . . . ?
B12 C31 C32 F32 -0.2(4) . . . . ?
C36 C31 C32 C33 1.2(4) . . . . ?
B12 C31 C32 C33 -179.2(3) . . . . ?
F32 C32 C33 F33 -0.6(4) . . . . ?
C31 C32 C33 F33 178.3(3) . . . . ?
F32 C32 C33 C34 180.0(3) . . . . ?
C31 C32 C33 C34 -1.0(5) . . . . ?
F33 C33 C34 F34 1.1(5) . . . . ?
C32 C33 C34 F34 -179.5(3) . . . . ?
F33 C33 C34 C35 -179.6(3) . . . . ?
C32 C33 C34 C35 -0.2(5) . . . . ?
F34 C34 C35 F35 0.2(5) . . . . ?
C33 C34 C35 F35 -179.1(3) . . . . ?
F34 C34 C35 C36 -179.5(3) . . . . ?
C33 C34 C35 C36 1.2(5) . . . . ?
F35 C35 C36 F36 0.0(5) . . . . ?
C34 C35 C36 F36 179.7(3) . . . . ?
F35 C35 C36 C31 179.2(3) . . . . ?
C34 C35 C36 C31 -1.1(5) . . . . ?
C32 C31 C36 F36 179.1(2) . . . . ?
B12 C31 C36 F36 -0.6(4) . . . . ?
C32 C31 C36 C35 -0.1(4) . . . . ?
B12 C31 C36 C35 -179.8(3) . . . . ?
N41 B42 C51 C56 129.4(3) . . . . ?
C61 B42 C51 C56 -99.2(3) . . . . ?
N41 B42 C51 C52 -53.0(3) . . . . ?
C61 B42 C51 C52 78.4(3) . . . . ?
C56 C51 C52 F52 177.4(2) . . . . ?
B42 C51 C52 F52 -0.5(4) . . . . ?
C56 C51 C52 C53 -1.9(4) . . . . ?
B42 C51 C52 C53 -179.9(3) . . . . ?
F52 C52 C53 F53 1.4(4) . . . . ?
C51 C52 C53 F53 -179.2(3) . . . . ?
F52 C52 C53 C54 -178.7(3) . . . . ?
C51 C52 C53 C54 0.7(4) . . . . ?
F53 C53 C54 F54 -0.6(4) . . . . ?
C52 C53 C54 F54 179.5(3) . . . . ?
F53 C53 C54 C55 -179.5(3) . . . . ?
C52 C53 C54 C55 0.6(4) . . . . ?
F54 C54 C55 F55 0.6(4) . . . . ?
C53 C54 C55 F55 179.4(3) . . . . ?
F54 C54 C55 C56 -179.2(3) . . . . ?
C53 C54 C55 C56 -0.3(4) . . . . ?
F55 C55 C56 F56 0.0(4) . . . . ?
C54 C55 C56 F56 179.8(3) . . . . ?
F55 C55 C56 C51 179.1(3) . . . . ?
C54 C55 C56 C51 -1.1(4) . . . . ?
C52 C51 C56 F56 -178.8(2) . . . . ?
B42 C51 C56 F56 -1.0(4) . . . . ?
C52 C51 C56 C55 2.2(4) . . . . ?
B42 C51 C56 C55 -180.0(3) . . . . ?
N41 B42 C61 C62 32.0(4) . . . . ?
C51 B42 C61 C62 -97.7(3) . . . . ?
N41 B42 C61 C66 -154.1(3) . . . . ?
C51 B42 C61 C66 76.3(3) . . . . ?
C66 C61 C62 F62 -179.9(3) . . . . ?
B42 C61 C62 F62 -5.6(4) . . . . ?
C66 C61 C62 C63 0.1(4) . . . . ?
B42 C61 C62 C63 174.4(3) . . . . ?
F62 C62 C63 F63 -0.4(5) . . . . ?
C61 C62 C63 F63 179.6(3) . . . . ?
F62 C62 C63 C64 179.8(3) . . . . ?
C61 C62 C63 C64 -0.2(5) . . . . ?
F63 C63 C64 F64 -0.6(5) . . . . ?
C62 C63 C64 F64 179.2(3) . . . . ?
F63 C63 C64 C65 -179.5(3) . . . . ?
C62 C63 C64 C65 0.3(5) . . . . ?
F64 C64 C65 F65 1.2(5) . . . . ?
C63 C64 C65 F65 -179.9(3) . . . . ?
F64 C64 C65 C66 -179.1(3) . . . . ?
C63 C64 C65 C66 -0.3(5) . . . . ?
F65 C65 C66 F66 0.0(5) . . . . ?
C64 C65 C66 F66 -179.6(3) . . . . ?
F65 C65 C66 C61 179.8(3) . . . . ?
C64 C65 C66 C61 0.2(5) . . . . ?
C62 C61 C66 F66 179.7(3) . . . . ?
B42 C61 C66 F66 5.1(4) . . . . ?
C62 C61 C66 C65 -0.1(4) . . . . ?
B42 C61 C66 C65 -174.7(3) . . . . ?
C75 O71 C72 C73B -13.2(12) . . . . ?
C75 O71 C72 C73A 17.4(7) . . . . ?
O71 C72 C73A C74 -22.5(10) . . . . ?
C73B C72 C73A C74 75.6(15) . . . . ?
O71 C72 C73B C74 25.6(17) . . . . ?
C73A C72 C73B C74 -65.2(14) . . . . ?
C72 C73A C74 C75 19.2(11) . . . . ?
C72 C73A C74 C73B -68.2(14) . . . . ?
C72 C73B C74 C73A 72.7(16) . . . . ?
C72 C73B C74 C75 -28.6(17) . . . . ?
C72 O71 C75 C74 -5.8(6) . . . . ?
C73A C74 C75 O71 -8.9(9) . . . . ?
C73B C74 C75 O71 21.5(12) . . . . ?
C80 O76 C77 C78 -13.6(5) . . . . ?
O76 C77 C78 C79 -5.4(6) . . . . ?
C77 C78 C79 C80 21.4(5) . . . . ?
C77 O76 C80 C79 27.3(4) . . . . ?
C78 C79 C80 O76 -30.0(5) . . . . ?
C85 O81 C82 C83 10.8(10) . . . . ?
O81 C82 C83 C84 14.5(11) . . . . ?
C82 C83 C84 C85 -39.5(11) . . . . ?
C83 C84 C85 O81 43.3(10) . . . . ?
C82 O81 C85 C84 -31.8(9) . . . . ?
C90 O86 C87 C88 28.2(11) . . . . ?
O86 C87 C88 C89 -30.2(8) . . . . ?
C87 C88 C89 C90 19.7(7) . . . . ?
C87 O86 C90 C89 -15.6(12) . . . . ?
C88 C89 C90 O86 -2.4(10) . . . . ?
