#------------------------------------------------------------------------------
#$Date: 2016-03-25 08:49:35 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179709 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/12/7001276.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_7001276
loop_
_publ_author_name
'Niemeyer, Jochen'
'Kehr, Gerald'
'Fröhlich, Roland'
'Erker, Gerhard'
_publ_section_title
;
 Bis(“ferrocene-saliminato”) group 4 metal complexes:
 synthesis, structural features and use in homogenous Ziegler--Natta
 polymerization catalysis
;
_journal_issue                   19
_journal_name_full               'Dalton Transactions'
_journal_page_first              3731
_journal_page_last               3741
_journal_paper_doi               10.1039/b822741a
_journal_year                    2009
_chemical_formula_moiety         'C46 H52 Cl2 Fe2 Hf N2 O2, 2 (C7 H8)'
_chemical_formula_sum            'C60 H68 Cl2 Fe2 Hf N2 O2'
_chemical_formula_weight         1210.25
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 105.900(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.4955(1)
_cell_length_b                   19.5379(2)
_cell_length_c                   12.5595(1)
_cell_measurement_reflns_used    5007
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      0.41
_cell_volume                     2712.92(4)
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SCHAKAL (Keller, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18591
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    2.578
_exptl_absorpt_correction_T_max  0.6266
_exptl_absorpt_correction_T_min  0.4253
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.703
_refine_diff_density_min         -1.052
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.014(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         11270
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0243
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0338P)²+1.5938P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0593
_refine_ls_wR_factor_ref         0.0604
_reflns_number_gt                10874
_reflns_number_total             11270
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b822741a.txt
_cod_data_source_block           erk4241
_cod_original_sg_symbol_H-M      P21
_cod_database_code               7001276
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hf Hf 0.827437(9) 0.060172(7) 0.378982(8) 0.01892(3) Uani 1 1 d . . .
Cl1 Cl 0.65316(7) 0.04343(4) 0.45092(7) 0.0313(2) Uani 1 1 d . . .
Cl2 Cl 0.92338(9) -0.04175(5) 0.47700(8) 0.03387(19) Uani 1 1 d . . .
Fe1 Fe 1.22988(4) 0.12480(3) 0.50587(5) 0.03133(12) Uani 1 1 d . . .
O1A O 0.9822(2) 0.08372(13) 0.34601(19) 0.0264(5) Uani 1 1 d . . .
N1A N 0.8923(2) 0.14387(14) 0.5149(2) 0.0183(5) Uani 1 1 d . . .
C1A C 1.3353(5) 0.0396(3) 0.5205(5) 0.0657(16) Uani 1 1 d . . .
H1A H 1.3494 0.0149 0.4610 0.079 Uiso 1 1 calc R . .
C2A C 1.4042(4) 0.0925(3) 0.5741(5) 0.0572(13) Uani 1 1 d . . .
H2A H 1.4736 0.1099 0.5577 0.069 Uiso 1 1 calc R . .
C3A C 1.3559(5) 0.1165(3) 0.6564(4) 0.0693(17) Uani 1 1 d . . .
H3A H 1.3855 0.1528 0.7054 0.083 Uiso 1 1 calc R . .
C4A C 1.2524(5) 0.0754(5) 0.6524(5) 0.090(3) Uani 1 1 d . . .
H4A H 1.2007 0.0792 0.6986 0.108 Uiso 1 1 calc R . .
C5A C 1.2424(5) 0.0281(4) 0.5665(6) 0.081(2) Uani 1 1 d . . .
H5A H 1.1822 -0.0056 0.5445 0.097 Uiso 1 1 calc R . .
C10A C 1.0718(3) 0.17993(18) 0.4624(3) 0.0256(7) Uani 1 1 d . . .
C11A C 1.1750(3) 0.2236(2) 0.4710(3) 0.0348(8) Uani 1 1 d . . .
H11A H 1.1985 0.2610 0.5192 0.042 Uiso 1 1 calc R . .
C12A C 1.2344(3) 0.1995(2) 0.3931(4) 0.0409(9) Uani 1 1 d . . .
H12A H 1.3041 0.2190 0.3802 0.049 Uiso 1 1 calc R . .
C13A C 1.1720(3) 0.1412(2) 0.3373(3) 0.0348(8) Uani 1 1 d . . .
H13A H 1.1945 0.1150 0.2835 0.042 Uiso 1 1 calc R . .
C14A C 1.0691(3) 0.12975(19) 0.3778(3) 0.0255(7) Uani 1 1 d . . .
C15A C 0.9877(3) 0.18311(17) 0.5269(3) 0.0223(6) Uani 1 1 d . . .
H15A H 1.0017 0.2163 0.5831 0.027 Uiso 1 1 calc R . .
C16A C 0.8215(3) 0.16173(17) 0.5918(2) 0.0231(6) Uani 1 1 d . . .
C17A C 0.8388(3) 0.1245(2) 0.6900(3) 0.0286(7) Uani 1 1 d . . .
C18A C 0.7707(4) 0.1434(3) 0.7613(3) 0.0416(10) Uani 1 1 d . . .
H18A H 0.7799 0.1190 0.8277 0.050 Uiso 1 1 calc R . .
C19A C 0.6895(4) 0.1973(3) 0.7365(4) 0.0504(12) Uani 1 1 d . . .
H19A H 0.6443 0.2092 0.7858 0.060 Uiso 1 1 calc R . .
C20A C 0.6749(4) 0.2335(3) 0.6395(3) 0.0414(10) Uani 1 1 d . . .
H20A H 0.6205 0.2704 0.6242 0.050 Uiso 1 1 calc R . .
C21A C 0.7386(3) 0.21658(19) 0.5638(3) 0.0275(7) Uani 1 1 d . . .
C22A C 0.9279(3) 0.0666(3) 0.7224(2) 0.0298(7) Uani 1 1 d . . .
H22A H 0.9651 0.0595 0.6609 0.036 Uiso 1 1 calc R . .
C23A C 0.8653(4) -0.0003(2) 0.7383(4) 0.0467(11) Uani 1 1 d . . .
H23A H 0.8196 0.0067 0.7919 0.070 Uiso 1 1 calc R . .
H23B H 0.9257 -0.0356 0.7649 0.070 Uiso 1 1 calc R . .
H23C H 0.8109 -0.0144 0.6682 0.070 Uiso 1 1 calc R . .
C24A C 1.0297(4) 0.0838(2) 0.8260(3) 0.0431(9) Uani 1 1 d . . .
H24A H 1.0741 0.1233 0.8114 0.065 Uiso 1 1 calc R . .
H24B H 1.0841 0.0451 0.8456 0.065 Uiso 1 1 calc R . .
H24C H 0.9955 0.0940 0.8867 0.065 Uiso 1 1 calc R . .
C25A C 0.7160(3) 0.2571(2) 0.4571(3) 0.0308(7) Uani 1 1 d . . .
H25A H 0.7670 0.2375 0.4127 0.037 Uiso 1 1 calc R . .
C26A C 0.5826(4) 0.2504(3) 0.3895(4) 0.0498(13) Uani 1 1 d . . .
H26A H 0.5309 0.2696 0.4313 0.075 Uiso 1 1 calc R . .
H26B H 0.5628 0.2024 0.3746 0.075 Uiso 1 1 calc R . .
H26C H 0.5700 0.2749 0.3201 0.075 Uiso 1 1 calc R . .
C27A C 0.7517(5) 0.3318(3) 0.4807(4) 0.0527(12) Uani 1 1 d . . .
H27A H 0.7061 0.3512 0.5280 0.079 Uiso 1 1 calc R . .
H27B H 0.7341 0.3570 0.4116 0.079 Uiso 1 1 calc R . .
H27C H 0.8375 0.3346 0.5176 0.079 Uiso 1 1 calc R . .
Fe2 Fe 0.49567(4) 0.11442(3) 0.08727(4) 0.03050(11) Uani 1 1 d . . .
O1B O 0.7368(2) 0.13044(12) 0.27386(19) 0.0253(5) Uani 1 1 d . . .
N1B N 0.7651(2) -0.00933(14) 0.2221(2) 0.0202(5) Uani 1 1 d . . .
C1B C 0.4086(4) 0.0911(3) 0.2040(5) 0.0591(15) Uani 1 1 d . . .
H1B H 0.4451 0.0856 0.2802 0.071 Uiso 1 1 calc R . .
C2B C 0.3639(4) 0.1531(3) 0.1502(4) 0.0531(12) Uani 1 1 d . . .
H2B H 0.3656 0.1962 0.1839 0.064 Uiso 1 1 calc R . .
C3B C 0.3159(4) 0.1383(3) 0.0359(4) 0.0579(13) Uani 1 1 d . . .
H3B H 0.2791 0.1701 -0.0193 0.069 Uiso 1 1 calc R . .
C4B C 0.3327(4) 0.0676(4) 0.0188(5) 0.0735(17) Uani 1 1 d . . .
H4B H 0.3105 0.0441 -0.0492 0.088 Uiso 1 1 calc R . .
C5B C 0.3892(4) 0.0392(3) 0.1239(6) 0.075(2) Uani 1 1 d . . .
H5B H 0.4103 -0.0071 0.1377 0.090 Uiso 1 1 calc R . .
C10B C 0.6778(3) 0.13505(17) 0.1673(3) 0.0227(6) Uani 1 1 d . . .
C11B C 0.6199(3) 0.19319(19) 0.1070(3) 0.0306(7) Uani 1 1 d . . .
H11B H 0.6120 0.2367 0.1363 0.037 Uiso 1 1 calc R . .
C12B C 0.5762(4) 0.1730(2) -0.0059(3) 0.0402(9) Uani 1 1 d . . .
H12B H 0.5370 0.2019 -0.0646 0.048 Uiso 1 1 calc R . .
C13B C 0.6008(4) 0.1025(2) -0.0161(3) 0.0371(9) Uani 1 1 d . . .
H13B H 0.5796 0.0765 -0.0815 0.045 Uiso 1 1 calc R . .
C14B C 0.6646(3) 0.07838(18) 0.0928(3) 0.0242(7) Uani 1 1 d . . .
C15B C 0.7038(3) 0.01014(19) 0.1237(3) 0.0239(6) Uani 1 1 d . . .
H15B H 0.6836 -0.0236 0.0683 0.029 Uiso 1 1 calc R . .
C16B C 0.7977(3) -0.08211(17) 0.2255(3) 0.0263(7) Uani 1 1 d . . .
C17B C 0.7187(4) -0.13077(18) 0.2490(3) 0.0314(8) Uani 1 1 d . . .
C18B C 0.7517(5) -0.1995(2) 0.2455(3) 0.0456(10) Uani 1 1 d . . .
H18B H 0.7011 -0.2336 0.2612 0.055 Uiso 1 1 calc R . .
C19B C 0.8560(5) -0.2186(2) 0.2198(4) 0.0513(13) Uani 1 1 d . . .
H19B H 0.8745 -0.2652 0.2163 0.062 Uiso 1 1 calc R . .
C20B C 0.9332(5) -0.1699(2) 0.1994(4) 0.0447(12) Uani 1 1 d . . .
H20B H 1.0050 -0.1836 0.1832 0.054 Uiso 1 1 calc R . .
C21B C 0.9065(4) -0.0999(2) 0.2022(3) 0.0325(8) Uani 1 1 d . . .
C22B C 0.6030(4) -0.1120(2) 0.2782(3) 0.0355(8) Uani 1 1 d . . .
H22B H 0.5955 -0.0615 0.2754 0.043 Uiso 1 1 calc R . .
C23B C 0.6073(5) -0.1349(3) 0.3957(4) 0.0427(11) Uani 1 1 d . . .
H23D H 0.6113 -0.1845 0.3998 0.064 Uiso 1 1 calc R . .
H23E H 0.5351 -0.1192 0.4140 0.064 Uiso 1 1 calc R . .
H23F H 0.6782 -0.1156 0.4476 0.064 Uiso 1 1 calc R . .
C24B C 0.4908(5) -0.1419(3) 0.1951(4) 0.0559(12) Uani 1 1 d . . .
H24D H 0.4851 -0.1239 0.1218 0.084 Uiso 1 1 calc R . .
H24E H 0.4190 -0.1293 0.2168 0.084 Uiso 1 1 calc R . .
H24F H 0.4976 -0.1914 0.1941 0.084 Uiso 1 1 calc R . .
C25B C 0.9916(4) -0.0464(2) 0.1778(3) 0.0371(9) Uani 1 1 d . . .
H25B H 0.9686 -0.0017 0.2034 0.045 Uiso 1 1 calc R . .
C26B C 1.1246(4) -0.0593(3) 0.2398(5) 0.0634(14) Uani 1 1 d . . .
H26D H 1.1515 -0.1016 0.2137 0.095 Uiso 1 1 calc R . .
H26E H 1.1328 -0.0629 0.3186 0.095 Uiso 1 1 calc R . .
H26F H 1.1737 -0.0216 0.2264 0.095 Uiso 1 1 calc R . .
C27B C 0.9762(5) -0.0404(3) 0.0537(4) 0.0646(15) Uani 1 1 d . . .
H27D H 0.9925 -0.0843 0.0249 0.097 Uiso 1 1 calc R . .
H27E H 1.0323 -0.0065 0.0403 0.097 Uiso 1 1 calc R . .
H27F H 0.8940 -0.0264 0.0170 0.097 Uiso 1 1 calc R . .
C101 C 0.9223(5) 0.2801(3) 1.2136(5) 0.0572(15) Uani 1 1 d . . .
H101 H 0.9664 0.2487 1.2661 0.069 Uiso 1 1 calc R . .
C102 C 0.8918(7) 0.3426(5) 1.2485(6) 0.077(2) Uani 1 1 d . . .
H102 H 0.9156 0.3538 1.3242 0.093 Uiso 1 1 calc R . .
C103 C 0.8265(6) 0.3885(4) 1.1728(8) 0.090(2) Uani 1 1 d . . .
H103 H 0.8048 0.4312 1.1961 0.108 Uiso 1 1 calc R . .
C104 C 0.7929(6) 0.3712(4) 1.0617(7) 0.088(2) Uani 1 1 d . . .
H104 H 0.7483 0.4024 1.0092 0.105 Uiso 1 1 calc R . .
C105 C 0.8234(5) 0.3106(4) 1.0284(5) 0.0737(19) Uani 1 1 d . . .
H105 H 0.7998 0.2999 0.9526 0.088 Uiso 1 1 calc R . .
C106 C 0.8896(4) 0.2627(3) 1.1036(4) 0.0531(12) Uani 1 1 d . . .
C107 C 0.9230(7) 0.1943(4) 1.0668(7) 0.094(2) Uani 1 1 d . . .
H10A H 0.9460 0.1637 1.1300 0.141 Uiso 1 1 calc R . .
H10B H 0.9904 0.1996 1.0349 0.141 Uiso 1 1 calc R . .
H10C H 0.8542 0.1753 1.0118 0.141 Uiso 1 1 calc R . .
C111 C 0.6219(5) -0.1431(3) 0.9109(5) 0.0666(15) Uani 1 1 d . . .
H111 H 0.6422 -0.1647 0.9804 0.080 Uiso 1 1 calc R . .
C112 C 0.5197(6) -0.1041(4) 0.8784(6) 0.084(2) Uani 1 1 d . . .
H112 H 0.4697 -0.0993 0.9260 0.101 Uiso 1 1 calc R . .
C113 C 0.4879(6) -0.0710(4) 0.7747(6) 0.083(2) Uani 1 1 d . . .
H113 H 0.4182 -0.0436 0.7531 0.100 Uiso 1 1 calc R . .
C114 C 0.5597(7) -0.0795(4) 0.7075(7) 0.087(2) Uani 1 1 d . . .
H114 H 0.5407 -0.0572 0.6385 0.104 Uiso 1 1 calc R . .
C115 C 0.6629(6) -0.1213(3) 0.7391(5) 0.0661(15) Uani 1 1 d . . .
H115 H 0.7095 -0.1290 0.6893 0.079 Uiso 1 1 calc R . .
C116 C 0.6959(5) -0.1507(3) 0.8409(5) 0.0614(14) Uani 1 1 d . . .
C117 C 0.8086(6) -0.1902(4) 0.8756(6) 0.084(2) Uani 1 1 d . . .
H11C H 0.8129 -0.2131 0.9451 0.126 Uiso 1 1 calc R . .
H11D H 0.8772 -0.1596 0.8853 0.126 Uiso 1 1 calc R . .
H11E H 0.8102 -0.2240 0.8195 0.126 Uiso 1 1 calc R . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hf Hf -0.5830 6.1852 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1A Hf O1B 92.17(10) . . ?
O1A Hf N1A 82.27(9) . . ?
O1B Hf N1A 90.36(10) . . ?
O1A Hf N1B 92.52(9) . . ?
O1B Hf N1B 81.82(9) . . ?
N1A Hf N1B 170.46(9) . . ?
O1A Hf Cl1 169.31(7) . . ?
O1B Hf Cl1 90.26(8) . . ?
N1A Hf Cl1 87.30(7) . . ?
N1B Hf Cl1 98.13(7) . . ?
O1A Hf Cl2 89.28(8) . . ?
O1B Hf Cl2 168.51(7) . . ?
N1A Hf Cl2 101.13(7) . . ?
N1B Hf Cl2 86.73(7) . . ?
Cl1 Hf Cl2 90.42(3) . . ?
C5A Fe1 C4A 40.4(3) . . ?
C5A Fe1 C1A 39.3(3) . . ?
C4A Fe1 C1A 66.7(3) . . ?
C5A Fe1 C11A 161.4(3) . . ?
C4A Fe1 C11A 126.8(3) . . ?
C1A Fe1 C11A 159.0(2) . . ?
C5A Fe1 C12A 155.9(3) . . ?
C4A Fe1 C12A 161.1(3) . . ?
C1A Fe1 C12A 121.2(2) . . ?
C11A Fe1 C12A 40.65(16) . . ?
C5A Fe1 C3A 67.7(3) . . ?
C4A Fe1 C3A 40.9(3) . . ?
C1A Fe1 C3A 66.4(2) . . ?
C11A Fe1 C3A 111.8(2) . . ?
C12A Fe1 C3A 123.4(2) . . ?
C5A Fe1 C2A 66.2(2) . . ?
C4A Fe1 C2A 66.9(2) . . ?
C1A Fe1 C2A 38.9(2) . . ?
C11A Fe1 C2A 126.14(19) . . ?
C12A Fe1 C2A 107.53(19) . . ?
C3A Fe1 C2A 39.4(2) . . ?
C5A Fe1 C10A 123.7(2) . . ?
C4A Fe1 C10A 111.96(17) . . ?
C1A Fe1 C10A 156.01(19) . . ?
C11A Fe1 C10A 41.22(13) . . ?
C12A Fe1 C10A 68.30(14) . . ?
C3A Fe1 C10A 129.57(19) . . ?
C2A Fe1 C10A 164.69(19) . . ?
C5A Fe1 C13A 120.0(3) . . ?
C4A Fe1 C13A 158.3(3) . . ?
C1A Fe1 C13A 103.7(2) . . ?
C11A Fe1 C13A 68.84(17) . . ?
C12A Fe1 C13A 40.56(17) . . ?
C3A Fe1 C13A 155.1(2) . . ?
C2A Fe1 C13A 118.68(19) . . ?
C10A Fe1 C13A 68.44(14) . . ?
C5A Fe1 C14A 106.76(19) . . ?
C4A Fe1 C14A 125.8(2) . . ?
C1A Fe1 C14A 119.01(19) . . ?
C11A Fe1 C14A 68.63(14) . . ?
C12A Fe1 C14A 67.65(15) . . ?
C3A Fe1 C14A 164.7(2) . . ?
C2A Fe1 C14A 152.99(19) . . ?
C10A Fe1 C14A 40.61(13) . . ?
C13A Fe1 C14A 40.16(13) . . ?
C14A O1A Hf 137.7(2) . . ?
C15A N1A C16A 112.5(3) . . ?
C15A N1A Hf 125.6(2) . . ?
C16A N1A Hf 121.7(2) . . ?
C2A C1A C5A 109.4(6) . . ?
C2A C1A Fe1 71.1(3) . . ?
C5A C1A Fe1 70.0(3) . . ?
C1A C2A C3A 109.1(5) . . ?
C1A C2A Fe1 70.0(3) . . ?
C3A C2A Fe1 70.2(3) . . ?
C2A C3A C4A 106.5(5) . . ?
C2A C3A Fe1 70.4(3) . . ?
C4A C3A Fe1 68.9(3) . . ?
C5A C4A C3A 106.9(5) . . ?
C5A C4A Fe1 69.7(3) . . ?
C3A C4A Fe1 70.2(3) . . ?
C1A C5A C4A 108.0(5) . . ?
C1A C5A Fe1 70.8(3) . . ?
C4A C5A Fe1 70.0(4) . . ?
C15A C10A C14A 124.7(3) . . ?
C15A C10A C11A 127.3(3) . . ?
C14A C10A C11A 108.0(3) . . ?
C15A C10A Fe1 124.2(2) . . ?
C14A C10A Fe1 71.20(19) . . ?
C11A C10A Fe1 68.9(2) . . ?
C12A C11A C10A 107.1(3) . . ?
C12A C11A Fe1 69.8(2) . . ?
C10A C11A Fe1 69.9(2) . . ?
C11A C12A C13A 109.3(3) . . ?
C11A C12A Fe1 69.5(2) . . ?
C13A C12A Fe1 70.4(2) . . ?
C12A C13A C14A 107.8(3) . . ?
C12A C13A Fe1 69.1(2) . . ?
C14A C13A Fe1 71.09(19) . . ?
O1A C14A C13A 129.1(3) . . ?
O1A C14A C10A 123.2(3) . . ?
C13A C14A C10A 107.7(3) . . ?
O1A C14A Fe1 129.5(2) . . ?
C13A C14A Fe1 68.74(19) . . ?
C10A C14A Fe1 68.19(18) . . ?
N1A C15A C10A 125.9(3) . . ?
C17A C16A C21A 122.5(3) . . ?
C17A C16A N1A 119.2(3) . . ?
C21A C16A N1A 118.3(3) . . ?
C18A C17A C16A 117.4(4) . . ?
C18A C17A C22A 119.1(3) . . ?
C16A C17A C22A 123.4(3) . . ?
C19A C18A C17A 121.3(4) . . ?
C20A C19A C18A 120.0(4) . . ?
C19A C20A C21A 121.6(4) . . ?
C20A C21A C16A 117.1(3) . . ?
C20A C21A C25A 119.1(3) . . ?
C16A C21A C25A 123.8(3) . . ?
C17A C22A C24A 111.7(4) . . ?
C17A C22A C23A 111.6(3) . . ?
C24A C22A C23A 110.8(3) . . ?
C21A C25A C27A 110.9(3) . . ?
C21A C25A C26A 110.2(3) . . ?
C27A C25A C26A 111.3(4) . . ?
C13B Fe2 C12B 41.03(17) . . ?
C13B Fe2 C2B 159.10(18) . . ?
C12B Fe2 C2B 121.3(2) . . ?
C13B Fe2 C1B 159.4(2) . . ?
C12B Fe2 C1B 158.5(2) . . ?
C2B Fe2 C1B 40.6(2) . . ?
C13B Fe2 C3B 123.81(19) . . ?
C12B Fe2 C3B 105.7(2) . . ?
C2B Fe2 C3B 40.7(2) . . ?
C1B Fe2 C3B 68.0(2) . . ?
C13B Fe2 C5B 124.3(3) . . ?
C12B Fe2 C5B 158.4(3) . . ?
C2B Fe2 C5B 67.9(3) . . ?
C1B Fe2 C5B 40.2(2) . . ?
C3B Fe2 C5B 67.6(2) . . ?
C13B Fe2 C14B 41.55(14) . . ?
C12B Fe2 C14B 68.65(15) . . ?
C2B Fe2 C14B 156.00(17) . . ?
C1B Fe2 C14B 123.08(16) . . ?
C3B Fe2 C14B 163.03(19) . . ?
C5B Fe2 C14B 111.46(18) . . ?
C13B Fe2 C4B 108.6(2) . . ?
C12B Fe2 C4B 121.2(2) . . ?
C2B Fe2 C4B 68.7(2) . . ?
C1B Fe2 C4B 68.3(2) . . ?
C3B Fe2 C4B 40.6(3) . . ?
C5B Fe2 C4B 40.4(3) . . ?
C14B Fe2 C4B 127.5(2) . . ?
C13B Fe2 C11B 69.31(16) . . ?
C12B Fe2 C11B 40.66(16) . . ?
C2B Fe2 C11B 103.9(2) . . ?
C1B Fe2 C11B 122.6(2) . . ?
C3B Fe2 C11B 118.3(2) . . ?
C5B Fe2 C11B 160.9(2) . . ?
C14B Fe2 C11B 68.58(14) . . ?
C4B Fe2 C11B 154.7(2) . . ?
C13B Fe2 C10B 68.58(15) . . ?
C12B Fe2 C10B 67.39(15) . . ?
C2B Fe2 C10B 119.57(18) . . ?
C1B Fe2 C10B 108.66(17) . . ?
C3B Fe2 C10B 153.8(2) . . ?
C5B Fe2 C10B 127.66(18) . . ?
C14B Fe2 C10B 40.36(14) . . ?
C4B Fe2 C10B 164.5(2) . . ?
C11B Fe2 C10B 39.99(13) . . ?
C10B O1B Hf 138.2(2) . . ?
C15B N1B C16B 112.2(3) . . ?
C15B N1B Hf 126.3(2) . . ?
C16B N1B Hf 121.43(19) . . ?
C5B C1B C2B 108.1(5) . . ?
C5B C1B Fe2 70.1(3) . . ?
C2B C1B Fe2 69.5(3) . . ?
C1B C2B C3B 107.4(5) . . ?
C1B C2B Fe2 69.9(3) . . ?
C3B C2B Fe2 69.9(3) . . ?
C2B C3B C4B 108.7(5) . . ?
C2B C3B Fe2 69.4(2) . . ?
C4B C3B Fe2 70.0(3) . . ?
C5B C4B C3B 106.7(6) . . ?
C5B C4B Fe2 69.5(3) . . ?
C3B C4B Fe2 69.4(3) . . ?
C1B C5B C4B 109.2(5) . . ?
C1B C5B Fe2 69.8(3) . . ?
C4B C5B Fe2 70.1(3) . . ?
O1B C10B C11B 128.7(3) . . ?
O1B C10B C14B 122.7(3) . . ?
C11B C10B C14B 108.6(3) . . ?
O1B C10B Fe2 129.6(2) . . ?
C11B C10B Fe2 68.9(2) . . ?
C14B C10B Fe2 67.96(19) . . ?
C10B C11B C12B 107.1(3) . . ?
C10B C11B Fe2 71.2(2) . . ?
C12B C11B Fe2 68.3(2) . . ?
C13B C12B C11B 109.5(3) . . ?
C13B C12B Fe2 68.9(2) . . ?
C11B C12B Fe2 71.0(2) . . ?
C12B C13B C14B 107.1(3) . . ?
C12B C13B Fe2 70.1(2) . . ?
C14B C13B Fe2 70.5(2) . . ?
C15B C14B C10B 125.2(3) . . ?
C15B C14B C13B 127.2(3) . . ?
C10B C14B C13B 107.6(3) . . ?
C15B C14B Fe2 123.8(3) . . ?
C10B C14B Fe2 71.68(19) . . ?
C13B C14B Fe2 68.0(2) . . ?
N1B C15B C14B 125.5(3) . . ?
C17B C16B C21B 122.8(3) . . ?
C17B C16B N1B 119.3(3) . . ?
C21B C16B N1B 117.9(3) . . ?
C18B C17B C16B 116.6(4) . . ?
C18B C17B C22B 120.2(4) . . ?
C16B C17B C22B 123.2(3) . . ?
C19B C18B C17B 121.9(4) . . ?
C20B C19B C18B 120.4(4) . . ?
C19B C20B C21B 120.8(5) . . ?
C16B C21B C20B 117.4(4) . . ?
C16B C21B C25B 122.1(3) . . ?
C20B C21B C25B 120.5(4) . . ?
C17B C22B C23B 111.3(3) . . ?
C17B C22B C24B 111.8(4) . . ?
C23B C22B C24B 110.1(4) . . ?
C21B C25B C27B 111.0(4) . . ?
C21B C25B C26B 113.1(4) . . ?
C27B C25B C26B 110.6(4) . . ?
C106 C101 C102 121.2(6) . . ?
C103 C102 C101 119.9(7) . . ?
C102 C103 C104 119.2(7) . . ?
C105 C104 C103 120.5(7) . . ?
C104 C105 C106 121.6(6) . . ?
C101 C106 C105 117.6(6) . . ?
C101 C106 C107 120.6(6) . . ?
C105 C106 C107 121.8(6) . . ?
C112 C111 C116 119.8(6) . . ?
C111 C112 C113 121.1(7) . . ?
C114 C113 C112 118.4(7) . . ?
C113 C114 C115 120.7(7) . . ?
C116 C115 C114 120.5(6) . . ?
C115 C116 C111 119.3(6) . . ?
C115 C116 C117 119.9(6) . . ?
C111 C116 C117 120.8(6) . . ?
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
Hf O1A 1.987(2) . ?
Hf O1B 1.990(2) . ?
Hf N1A 2.334(3) . ?
Hf N1B 2.338(3) . ?
Hf Cl1 2.4350(8) . ?
Hf Cl2 2.4399(9) . ?
Fe1 C5A 2.027(6) . ?
Fe1 C4A 2.031(5) . ?
Fe1 C1A 2.037(5) . ?
Fe1 C11A 2.041(4) . ?
Fe1 C12A 2.045(4) . ?
Fe1 C3A 2.049(5) . ?
Fe1 C2A 2.052(4) . ?
Fe1 C10A 2.053(3) . ?
Fe1 C13A 2.063(4) . ?
Fe1 C14A 2.094(3) . ?
O1A C14A 1.322(4) . ?
N1A C15A 1.312(4) . ?
N1A C16A 1.465(4) . ?
C1A C2A 1.363(7) . ?
C1A C5A 1.366(9) . ?
C2A C3A 1.384(8) . ?
C3A C4A 1.425(10) . ?
C4A C5A 1.401(10) . ?
C10A C15A 1.423(5) . ?
C10A C14A 1.440(5) . ?
C10A C11A 1.441(5) . ?
C11A C12A 1.419(6) . ?
C12A C13A 1.424(6) . ?
C13A C14A 1.427(5) . ?
C16A C17A 1.398(5) . ?
C16A C21A 1.413(5) . ?
C17A C18A 1.391(5) . ?
C17A C22A 1.506(6) . ?
C18A C19A 1.384(7) . ?
C19A C20A 1.378(6) . ?
C20A C21A 1.389(5) . ?
C21A C25A 1.516(5) . ?
C22A C24A 1.530(5) . ?
C22A C23A 1.531(6) . ?
C25A C27A 1.522(6) . ?
C25A C26A 1.542(6) . ?
Fe2 C13B 2.015(4) . ?
Fe2 C12B 2.031(4) . ?
Fe2 C2B 2.036(5) . ?
Fe2 C1B 2.040(4) . ?
Fe2 C3B 2.043(4) . ?
Fe2 C5B 2.044(5) . ?
Fe2 C14B 2.049(3) . ?
Fe2 C4B 2.051(5) . ?
Fe2 C11B 2.068(4) . ?
Fe2 C10B 2.098(3) . ?
O1B C10B 1.327(4) . ?
N1B C15B 1.301(4) . ?
N1B C16B 1.468(4) . ?
C1B C5B 1.403(9) . ?
C1B C2B 1.414(7) . ?
C2B C3B 1.419(7) . ?
C3B C4B 1.420(10) . ?
C4B C5B 1.415(8) . ?
C10B C11B 1.425(5) . ?
C10B C14B 1.431(5) . ?
C11B C12B 1.425(6) . ?
C12B C13B 1.418(6) . ?
C13B C14B 1.442(5) . ?
C14B C15B 1.427(5) . ?
C16B C17B 1.400(5) . ?
C16B C21B 1.404(5) . ?
C17B C18B 1.399(5) . ?
C17B C22B 1.519(6) . ?
C18B C19B 1.376(8) . ?
C19B C20B 1.373(8) . ?
C20B C21B 1.405(6) . ?
C21B C25B 1.519(6) . ?
C22B C23B 1.530(6) . ?
C22B C24B 1.536(6) . ?
C25B C27B 1.524(6) . ?
C25B C26B 1.535(6) . ?
C101 C106 1.372(7) . ?
C101 C102 1.374(10) . ?
C102 C103 1.372(11) . ?
C103 C104 1.384(11) . ?
C104 C105 1.333(11) . ?
C105 C106 1.397(8) . ?
C106 C107 1.498(9) . ?
C111 C112 1.365(9) . ?
C111 C116 1.388(8) . ?
C112 C113 1.410(10) . ?
C113 C114 1.343(10) . ?
C114 C115 1.405(10) . ?
C115 C116 1.358(8) . ?
C116 C117 1.468(9) . ?
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
O1B Hf O1A C14A 83.0(3) . . . . ?
N1A Hf O1A C14A -7.1(3) . . . . ?
N1B Hf O1A C14A 164.9(3) . . . . ?
Cl1 Hf O1A C14A -20.0(7) . . . . ?
Cl2 Hf O1A C14A -108.4(3) . . . . ?
O1A Hf N1A C15A 6.5(3) . . . . ?
O1B Hf N1A C15A -85.7(3) . . . . ?
Cl1 Hf N1A C15A -175.9(3) . . . . ?
Cl2 Hf N1A C15A 94.2(3) . . . . ?
O1A Hf N1A C16A -178.8(2) . . . . ?
O1B Hf N1A C16A 89.0(2) . . . . ?
Cl1 Hf N1A C16A -1.2(2) . . . . ?
Cl2 Hf N1A C16A -91.1(2) . . . . ?
C5A Fe1 C1A C2A -119.9(5) . . . . ?
C4A Fe1 C1A C2A -81.6(4) . . . . ?
C11A Fe1 C1A C2A 52.8(7) . . . . ?
C12A Fe1 C1A C2A 79.1(4) . . . . ?
C3A Fe1 C1A C2A -36.8(4) . . . . ?
C10A Fe1 C1A C2A -173.6(4) . . . . ?
C13A Fe1 C1A C2A 119.0(3) . . . . ?
C14A Fe1 C1A C2A 159.2(3) . . . . ?
C4A Fe1 C1A C5A 38.3(4) . . . . ?
C11A Fe1 C1A C5A 172.7(5) . . . . ?
C12A Fe1 C1A C5A -161.0(4) . . . . ?
C3A Fe1 C1A C5A 83.1(4) . . . . ?
C2A Fe1 C1A C5A 119.9(5) . . . . ?
C10A Fe1 C1A C5A -53.7(6) . . . . ?
C13A Fe1 C1A C5A -121.1(4) . . . . ?
C14A Fe1 C1A C5A -80.9(4) . . . . ?
C5A C1A C2A C3A -0.3(6) . . . . ?
Fe1 C1A C2A C3A 59.4(4) . . . . ?
C5A C1A C2A Fe1 -59.7(4) . . . . ?
C5A Fe1 C2A C1A 36.9(4) . . . . ?
C4A Fe1 C2A C1A 81.0(5) . . . . ?
C11A Fe1 C2A C1A -159.3(3) . . . . ?
C12A Fe1 C2A C1A -118.3(4) . . . . ?
C3A Fe1 C2A C1A 120.2(5) . . . . ?
C10A Fe1 C2A C1A 170.1(6) . . . . ?
C13A Fe1 C2A C1A -75.6(4) . . . . ?
C14A Fe1 C2A C1A -43.2(6) . . . . ?
C5A Fe1 C2A C3A -83.3(5) . . . . ?
C4A Fe1 C2A C3A -39.1(4) . . . . ?
C1A Fe1 C2A C3A -120.2(5) . . . . ?
C11A Fe1 C2A C3A 80.6(4) . . . . ?
C12A Fe1 C2A C3A 121.6(4) . . . . ?
C10A Fe1 C2A C3A 49.9(9) . . . . ?
C13A Fe1 C2A C3A 164.3(4) . . . . ?
C14A Fe1 C2A C3A -163.4(4) . . . . ?
C1A C2A C3A C4A 0.4(6) . . . . ?
Fe1 C2A C3A C4A 59.7(3) . . . . ?
C1A C2A C3A Fe1 -59.3(4) . . . . ?
C5A Fe1 C3A C2A 79.1(4) . . . . ?
C4A Fe1 C3A C2A 117.5(6) . . . . ?
C1A Fe1 C3A C2A 36.4(4) . . . . ?
C11A Fe1 C3A C2A -120.9(3) . . . . ?
C12A Fe1 C3A C2A -76.5(4) . . . . ?
C10A Fe1 C3A C2A -164.8(3) . . . . ?
C13A Fe1 C3A C2A -34.4(7) . . . . ?
C14A Fe1 C3A C2A 150.5(6) . . . . ?
C5A Fe1 C3A C4A -38.4(4) . . . . ?
C1A Fe1 C3A C4A -81.1(4) . . . . ?
C11A Fe1 C3A C4A 121.6(4) . . . . ?
C12A Fe1 C3A C4A 166.0(4) . . . . ?
C2A Fe1 C3A C4A -117.5(6) . . . . ?
C10A Fe1 C3A C4A 77.7(5) . . . . ?
C13A Fe1 C3A C4A -151.9(5) . . . . ?
C14A Fe1 C3A C4A 33.0(10) . . . . ?
C2A C3A C4A C5A -0.3(6) . . . . ?
Fe1 C3A C4A C5A 60.3(4) . . . . ?
C2A C3A C4A Fe1 -60.6(4) . . . . ?
C1A Fe1 C4A C5A -37.3(3) . . . . ?
C11A Fe1 C4A C5A 161.4(3) . . . . ?
C12A Fe1 C4A C5A -156.3(6) . . . . ?
C3A Fe1 C4A C5A -117.6(5) . . . . ?
C2A Fe1 C4A C5A -79.8(4) . . . . ?
C10A Fe1 C4A C5A 116.7(3) . . . . ?
C13A Fe1 C4A C5A 30.1(6) . . . . ?
C14A Fe1 C4A C5A 72.6(4) . . . . ?
C5A Fe1 C4A C3A 117.6(5) . . . . ?
C1A Fe1 C4A C3A 80.3(4) . . . . ?
C11A Fe1 C4A C3A -81.0(4) . . . . ?
C12A Fe1 C4A C3A -38.7(7) . . . . ?
C2A Fe1 C4A C3A 37.8(3) . . . . ?
C10A Fe1 C4A C3A -125.7(3) . . . . ?
C13A Fe1 C4A C3A 147.7(5) . . . . ?
C14A Fe1 C4A C3A -169.8(3) . . . . ?
C2A C1A C5A C4A 0.1(6) . . . . ?
Fe1 C1A C5A C4A -60.3(4) . . . . ?
C2A C1A C5A Fe1 60.4(4) . . . . ?
C3A C4A C5A C1A 0.2(6) . . . . ?
Fe1 C4A C5A C1A 60.8(4) . . . . ?
C3A C4A C5A Fe1 -60.7(4) . . . . ?
C4A Fe1 C5A C1A -118.4(5) . . . . ?
C11A Fe1 C5A C1A -171.8(5) . . . . ?
C12A Fe1 C5A C1A 43.0(6) . . . . ?
C3A Fe1 C5A C1A -79.6(4) . . . . ?
C2A Fe1 C5A C1A -36.6(3) . . . . ?
C10A Fe1 C5A C1A 156.8(3) . . . . ?
C13A Fe1 C5A C1A 74.0(4) . . . . ?
C14A Fe1 C5A C1A 115.6(3) . . . . ?
C1A Fe1 C5A C4A 118.4(5) . . . . ?
C11A Fe1 C5A C4A -53.4(7) . . . . ?
C12A Fe1 C5A C4A 161.4(4) . . . . ?
C3A Fe1 C5A C4A 38.8(3) . . . . ?
C2A Fe1 C5A C4A 81.8(4) . . . . ?
C10A Fe1 C5A C4A -84.8(3) . . . . ?
C13A Fe1 C5A C4A -167.6(3) . . . . ?
C14A Fe1 C5A C4A -126.0(3) . . . . ?
C5A Fe1 C10A C15A 43.9(4) . . . . ?
C4A Fe1 C10A C15A -0.1(4) . . . . ?
C1A Fe1 C10A C15A 81.7(6) . . . . ?
C11A Fe1 C10A C15A -121.5(4) . . . . ?
C12A Fe1 C10A C15A -159.8(3) . . . . ?
C3A Fe1 C10A C15A -43.7(4) . . . . ?
C2A Fe1 C10A C15A -82.8(8) . . . . ?
C13A Fe1 C10A C15A 156.4(3) . . . . ?
C14A Fe1 C10A C15A 119.7(4) . . . . ?
C5A Fe1 C10A C14A -75.8(4) . . . . ?
C4A Fe1 C10A C14A -119.9(3) . . . . ?
C1A Fe1 C10A C14A -38.0(6) . . . . ?
C11A Fe1 C10A C14A 118.8(3) . . . . ?
C12A Fe1 C10A C14A 80.5(2) . . . . ?
C3A Fe1 C10A C14A -163.4(3) . . . . ?
C2A Fe1 C10A C14A 157.5(7) . . . . ?
C13A Fe1 C10A C14A 36.7(2) . . . . ?
C5A Fe1 C10A C11A 165.4(3) . . . . ?
C4A Fe1 C10A C11A 121.3(4) . . . . ?
C1A Fe1 C10A C11A -156.8(5) . . . . ?
C12A Fe1 C10A C11A -38.3(2) . . . . ?
C3A Fe1 C10A C11A 77.8(4) . . . . ?
C2A Fe1 C10A C11A 38.7(8) . . . . ?
C13A Fe1 C10A C11A -82.1(2) . . . . ?
C14A Fe1 C10A C11A -118.8(3) . . . . ?
C15A C10A C11A C12A 177.8(3) . . . . ?
C14A C10A C11A C12A -0.5(4) . . . . ?
Fe1 C10A C11A C12A 60.2(3) . . . . ?
C15A C10A C11A Fe1 117.6(3) . . . . ?
C14A C10A C11A Fe1 -60.7(2) . . . . ?
C5A Fe1 C11A C12A -159.0(7) . . . . ?
C4A Fe1 C11A C12A 160.4(3) . . . . ?
C1A Fe1 C11A C12A 35.5(6) . . . . ?
C3A Fe1 C11A C12A 116.3(3) . . . . ?
C2A Fe1 C11A C12A 73.9(3) . . . . ?
C10A Fe1 C11A C12A -117.9(3) . . . . ?
C13A Fe1 C11A C12A -36.9(2) . . . . ?
C14A Fe1 C11A C12A -80.1(2) . . . . ?
C5A Fe1 C11A C10A -41.1(8) . . . . ?
C4A Fe1 C11A C10A -81.6(3) . . . . ?
C1A Fe1 C11A C10A 153.5(5) . . . . ?
C12A Fe1 C11A C10A 117.9(3) . . . . ?
C3A Fe1 C11A C10A -125.8(3) . . . . ?
C2A Fe1 C11A C10A -168.2(3) . . . . ?
C13A Fe1 C11A C10A 81.0(2) . . . . ?
C14A Fe1 C11A C10A 37.8(2) . . . . ?
C10A C11A C12A C13A -1.0(5) . . . . ?
Fe1 C11A C12A C13A 59.3(3) . . . . ?
C10A C11A C12A Fe1 -60.2(3) . . . . ?
C5A Fe1 C12A C11A 163.8(4) . . . . ?
C4A Fe1 C12A C11A -55.8(6) . . . . ?
C1A Fe1 C12A C11A -165.9(3) . . . . ?
C3A Fe1 C12A C11A -85.2(3) . . . . ?
C2A Fe1 C12A C11A -125.5(3) . . . . ?
C10A Fe1 C12A C11A 38.8(2) . . . . ?
C13A Fe1 C12A C11A 120.6(3) . . . . ?
C14A Fe1 C12A C11A 82.8(2) . . . . ?
C5A Fe1 C12A C13A 43.2(5) . . . . ?
C4A Fe1 C12A C13A -176.4(5) . . . . ?
C1A Fe1 C12A C13A 73.5(3) . . . . ?
C11A Fe1 C12A C13A -120.6(3) . . . . ?
C3A Fe1 C12A C13A 154.3(3) . . . . ?
C2A Fe1 C12A C13A 113.9(3) . . . . ?
C10A Fe1 C12A C13A -81.8(2) . . . . ?
C14A Fe1 C12A C13A -37.8(2) . . . . ?
C11A C12A C13A C14A 2.1(5) . . . . ?
Fe1 C12A C13A C14A 60.8(3) . . . . ?
C11A C12A C13A Fe1 -58.7(3) . . . . ?
C5A Fe1 C13A C12A -161.2(3) . . . . ?
C4A Fe1 C13A C12A 176.8(5) . . . . ?
C1A Fe1 C13A C12A -122.4(3) . . . . ?
C11A Fe1 C13A C12A 37.0(2) . . . . ?
C3A Fe1 C13A C12A -59.5(6) . . . . ?
C2A Fe1 C13A C12A -83.6(3) . . . . ?
C10A Fe1 C13A C12A 81.4(2) . . . . ?
C14A Fe1 C13A C12A 118.5(3) . . . . ?
C5A Fe1 C13A C14A 80.3(3) . . . . ?
C4A Fe1 C13A C14A 58.3(6) . . . . ?
C1A Fe1 C13A C14A 119.1(3) . . . . ?
C11A Fe1 C13A C14A -81.5(2) . . . . ?
C12A Fe1 C13A C14A -118.5(3) . . . . ?
C3A Fe1 C13A C14A -178.0(5) . . . . ?
C2A Fe1 C13A C14A 157.9(3) . . . . ?
C10A Fe1 C13A C14A -37.1(2) . . . . ?
Hf O1A C14A C13A -175.1(3) . . . . ?
Hf O1A C14A C10A 3.3(5) . . . . ?
Hf O1A C14A Fe1 91.2(4) . . . . ?
C12A C13A C14A O1A 176.2(4) . . . . ?
Fe1 C13A C14A O1A -124.3(4) . . . . ?
C12A C13A C14A C10A -2.4(4) . . . . ?
Fe1 C13A C14A C10A 57.2(2) . . . . ?
C12A C13A C14A Fe1 -59.5(3) . . . . ?
C15A C10A C14A O1A 4.7(5) . . . . ?
C11A C10A C14A O1A -176.9(3) . . . . ?
Fe1 C10A C14A O1A 123.8(3) . . . . ?
C15A C10A C14A C13A -176.6(3) . . . . ?
C11A C10A C14A C13A 1.8(4) . . . . ?
Fe1 C10A C14A C13A -57.5(2) . . . . ?
C15A C10A C14A Fe1 -119.1(3) . . . . ?
C11A C10A C14A Fe1 59.3(2) . . . . ?
C5A Fe1 C14A O1A 6.9(4) . . . . ?
C4A Fe1 C14A O1A -33.4(5) . . . . ?
C1A Fe1 C14A O1A 47.6(4) . . . . ?
C11A Fe1 C14A O1A -154.1(3) . . . . ?
C12A Fe1 C14A O1A 162.0(3) . . . . ?
C3A Fe1 C14A O1A -59.4(9) . . . . ?
C2A Fe1 C14A O1A 77.1(5) . . . . ?
C10A Fe1 C14A O1A -115.8(4) . . . . ?
C13A Fe1 C14A O1A 123.8(4) . . . . ?
C5A Fe1 C14A C13A -116.9(3) . . . . ?
C4A Fe1 C14A C13A -157.2(4) . . . . ?
C1A Fe1 C14A C13A -76.2(3) . . . . ?
C11A Fe1 C14A C13A 82.1(3) . . . . ?
C12A Fe1 C14A C13A 38.2(2) . . . . ?
C3A Fe1 C14A C13A 176.8(7) . . . . ?
C2A Fe1 C14A C13A -46.7(5) . . . . ?
C10A Fe1 C14A C13A 120.4(3) . . . . ?
C5A Fe1 C14A C10A 122.6(3) . . . . ?
C4A Fe1 C14A C10A 82.4(4) . . . . ?
C1A Fe1 C14A C10A 163.4(3) . . . . ?
C11A Fe1 C14A C10A -38.3(2) . . . . ?
C12A Fe1 C14A C10A -82.3(2) . . . . ?
C3A Fe1 C14A C10A 56.3(8) . . . . ?
C2A Fe1 C14A C10A -167.1(4) . . . . ?
C13A Fe1 C14A C10A -120.4(3) . . . . ?
C16A N1A C15A C10A -178.0(3) . . . . ?
Hf N1A C15A C10A -2.9(5) . . . . ?
C14A C10A C15A N1A -4.1(5) . . . . ?
C11A C10A C15A N1A 177.8(3) . . . . ?
Fe1 C10A C15A N1A -93.9(4) . . . . ?
C15A N1A C16A C17A -97.4(4) . . . . ?
Hf N1A C16A C17A 87.3(3) . . . . ?
C15A N1A C16A C21A 82.2(4) . . . . ?
Hf N1A C16A C21A -93.2(3) . . . . ?
C21A C16A C17A C18A 0.0(6) . . . . ?
N1A C16A C17A C18A 179.5(3) . . . . ?
C21A C16A C17A C22A -179.1(3) . . . . ?
N1A C16A C17A C22A 0.5(5) . . . . ?
C16A C17A C18A C19A -0.5(6) . . . . ?
C22A C17A C18A C19A 178.6(4) . . . . ?
C17A C18A C19A C20A 0.0(8) . . . . ?
C18A C19A C20A C21A 1.1(8) . . . . ?
C19A C20A C21A C16A -1.6(6) . . . . ?
C19A C20A C21A C25A 178.3(4) . . . . ?
C17A C16A C21A C20A 1.1(5) . . . . ?
N1A C16A C21A C20A -178.5(3) . . . . ?
C17A C16A C21A C25A -178.8(3) . . . . ?
N1A C16A C21A C25A 1.6(5) . . . . ?
C18A C17A C22A C24A -64.4(5) . . . . ?
C16A C17A C22A C24A 114.6(4) . . . . ?
C18A C17A C22A C23A 60.2(5) . . . . ?
C16A C17A C22A C23A -120.8(4) . . . . ?
C20A C21A C25A C27A 63.1(5) . . . . ?
C16A C21A C25A C27A -117.0(4) . . . . ?
C20A C21A C25A C26A -60.6(5) . . . . ?
C16A C21A C25A C26A 119.3(4) . . . . ?
O1A Hf O1B C10B 88.8(3) . . . . ?
N1A Hf O1B C10B 171.0(3) . . . . ?
N1B Hf O1B C10B -3.5(3) . . . . ?
Cl1 Hf O1B C10B -101.6(3) . . . . ?
Cl2 Hf O1B C10B -8.3(6) . . . . ?
O1A Hf N1B C15B -89.4(3) . . . . ?
O1B Hf N1B C15B 2.4(3) . . . . ?
Cl1 Hf N1B C15B 91.5(3) . . . . ?
Cl2 Hf N1B C15B -178.5(3) . . . . ?
O1A Hf N1B C16B 88.1(2) . . . . ?
O1B Hf N1B C16B 179.9(2) . . . . ?
Cl1 Hf N1B C16B -91.0(2) . . . . ?
Cl2 Hf N1B C16B -1.0(2) . . . . ?
C13B Fe2 C1B C5B -48.2(6) . . . . ?
C12B Fe2 C1B C5B 157.6(5) . . . . ?
C2B Fe2 C1B C5B 119.2(4) . . . . ?
C3B Fe2 C1B C5B 80.9(3) . . . . ?
C14B Fe2 C1B C5B -84.6(3) . . . . ?
C4B Fe2 C1B C5B 37.0(3) . . . . ?
C11B Fe2 C1B C5B -168.8(3) . . . . ?
C10B Fe2 C1B C5B -126.8(3) . . . . ?
C13B Fe2 C1B C2B -167.4(5) . . . . ?
C12B Fe2 C1B C2B 38.4(6) . . . . ?
C3B Fe2 C1B C2B -38.3(3) . . . . ?
C5B Fe2 C1B C2B -119.2(4) . . . . ?
C14B Fe2 C1B C2B 156.3(3) . . . . ?
C4B Fe2 C1B C2B -82.2(4) . . . . ?
C11B Fe2 C1B C2B 72.0(3) . . . . ?
C10B Fe2 C1B C2B 114.0(3) . . . . ?
C5B C1B C2B C3B 0.4(5) . . . . ?
Fe2 C1B C2B C3B 60.1(3) . . . . ?
C5B C1B C2B Fe2 -59.7(3) . . . . ?
C13B Fe2 C2B C1B 167.6(5) . . . . ?
C12B Fe2 C2B C1B -164.5(3) . . . . ?
C3B Fe2 C2B C1B 118.2(5) . . . . ?
C5B Fe2 C2B C1B 37.4(3) . . . . ?
C14B Fe2 C2B C1B -56.0(6) . . . . ?
C4B Fe2 C2B C1B 81.1(4) . . . . ?
C11B Fe2 C2B C1B -124.3(3) . . . . ?
C10B Fe2 C2B C1B -84.4(4) . . . . ?
C13B Fe2 C2B C3B 49.3(7) . . . . ?
C12B Fe2 C2B C3B 77.2(4) . . . . ?
C1B Fe2 C2B C3B -118.2(5) . . . . ?
C5B Fe2 C2B C3B -80.8(4) . . . . ?
C14B Fe2 C2B C3B -174.3(4) . . . . ?
C4B Fe2 C2B C3B -37.2(4) . . . . ?
C11B Fe2 C2B C3B 117.4(3) . . . . ?
C10B Fe2 C2B C3B 157.3(3) . . . . ?
C1B C2B C3B C4B -0.9(5) . . . . ?
Fe2 C2B C3B C4B 59.1(4) . . . . ?
C1B C2B C3B Fe2 -60.1(3) . . . . ?
C13B Fe2 C3B C2B -161.0(3) . . . . ?
C12B Fe2 C3B C2B -120.0(3) . . . . ?
C1B Fe2 C3B C2B 38.2(4) . . . . ?
C5B Fe2 C3B C2B 81.7(4) . . . . ?
C14B Fe2 C3B C2B 172.0(5) . . . . ?
C4B Fe2 C3B C2B 120.1(5) . . . . ?
C11B Fe2 C3B C2B -78.1(4) . . . . ?
C10B Fe2 C3B C2B -49.5(6) . . . . ?
C13B Fe2 C3B C4B 78.9(4) . . . . ?
C12B Fe2 C3B C4B 119.9(4) . . . . ?
C2B Fe2 C3B C4B -120.1(5) . . . . ?
C1B Fe2 C3B C4B -81.9(4) . . . . ?
C5B Fe2 C3B C4B -38.3(4) . . . . ?
C14B Fe2 C3B C4B 52.0(8) . . . . ?
C11B Fe2 C3B C4B 161.9(3) . . . . ?
C10B Fe2 C3B C4B -169.6(4) . . . . ?
C2B C3B C4B C5B 1.1(6) . . . . ?
Fe2 C3B C4B C5B 59.8(3) . . . . ?
C2B C3B C4B Fe2 -58.8(3) . . . . ?
C13B Fe2 C4B C5B 121.5(4) . . . . ?
C12B Fe2 C4B C5B 164.9(4) . . . . ?
C2B Fe2 C4B C5B -80.6(4) . . . . ?
C1B Fe2 C4B C5B -36.8(4) . . . . ?
C3B Fe2 C4B C5B -117.8(6) . . . . ?
C14B Fe2 C4B C5B 79.0(4) . . . . ?
C11B Fe2 C4B C5B -157.7(5) . . . . ?
C10B Fe2 C4B C5B 44.8(10) . . . . ?
C13B Fe2 C4B C3B -120.6(3) . . . . ?
C12B Fe2 C4B C3B -77.3(4) . . . . ?
C2B Fe2 C4B C3B 37.3(3) . . . . ?
C1B Fe2 C4B C3B 81.1(4) . . . . ?
C5B Fe2 C4B C3B 117.8(6) . . . . ?
C14B Fe2 C4B C3B -163.1(3) . . . . ?
C11B Fe2 C4B C3B -39.9(7) . . . . ?
C10B Fe2 C4B C3B 162.6(6) . . . . ?
C2B C1B C5B C4B 0.2(6) . . . . ?
Fe2 C1B C5B C4B -59.1(4) . . . . ?
C2B C1B C5B Fe2 59.4(3) . . . . ?
C3B C4B C5B C1B -0.8(6) . . . . ?
Fe2 C4B C5B C1B 58.9(3) . . . . ?
C3B C4B C5B Fe2 -59.8(4) . . . . ?
C13B Fe2 C5B C1B 161.5(3) . . . . ?
C12B Fe2 C5B C1B -157.7(5) . . . . ?
C2B Fe2 C5B C1B -37.8(3) . . . . ?
C3B Fe2 C5B C1B -81.9(3) . . . . ?
C14B Fe2 C5B C1B 116.3(3) . . . . ?
C4B Fe2 C5B C1B -120.4(5) . . . . ?
C11B Fe2 C5B C1B 30.0(7) . . . . ?
C10B Fe2 C5B C1B 73.3(3) . . . . ?
C13B Fe2 C5B C4B -78.1(4) . . . . ?
C12B Fe2 C5B C4B -37.3(7) . . . . ?
C2B Fe2 C5B C4B 82.6(4) . . . . ?
C1B Fe2 C5B C4B 120.4(5) . . . . ?
C3B Fe2 C5B C4B 38.5(4) . . . . ?
C14B Fe2 C5B C4B -123.2(4) . . . . ?
C11B Fe2 C5B C4B 150.4(5) . . . . ?
C10B Fe2 C5B C4B -166.3(3) . . . . ?
Hf O1B C10B C11B -178.4(3) . . . . ?
Hf O1B C10B C14B 0.7(5) . . . . ?
Hf O1B C10B Fe2 88.0(4) . . . . ?
C13B Fe2 C10B O1B -153.7(3) . . . . ?
C12B Fe2 C10B O1B 161.9(4) . . . . ?
C2B Fe2 C10B O1B 47.7(4) . . . . ?
C1B Fe2 C10B O1B 4.6(4) . . . . ?
C3B Fe2 C10B O1B 82.5(5) . . . . ?
C5B Fe2 C10B O1B -36.2(4) . . . . ?
C14B Fe2 C10B O1B -114.9(4) . . . . ?
C4B Fe2 C10B O1B -71.4(9) . . . . ?
C11B Fe2 C10B O1B 123.4(4) . . . . ?
C13B Fe2 C10B C11B 82.9(2) . . . . ?
C12B Fe2 C10B C11B 38.5(2) . . . . ?
C2B Fe2 C10B C11B -75.7(3) . . . . ?
C1B Fe2 C10B C11B -118.8(3) . . . . ?
C3B Fe2 C10B C11B -40.9(5) . . . . ?
C5B Fe2 C10B C11B -159.5(3) . . . . ?
C14B Fe2 C10B C11B 121.7(3) . . . . ?
C4B Fe2 C10B C11B 165.3(8) . . . . ?
C13B Fe2 C10B C14B -38.8(2) . . . . ?
C12B Fe2 C10B C14B -83.2(2) . . . . ?
C2B Fe2 C10B C14B 162.6(2) . . . . ?
C1B Fe2 C10B C14B 119.5(3) . . . . ?
C3B Fe2 C10B C14B -162.6(4) . . . . ?
C5B Fe2 C10B C14B 78.8(3) . . . . ?
C4B Fe2 C10B C14B 43.6(8) . . . . ?
C11B Fe2 C10B C14B -121.7(3) . . . . ?
O1B C10B C11B C12B 176.4(3) . . . . ?
C14B C10B C11B C12B -2.8(4) . . . . ?
Fe2 C10B C11B C12B -59.1(3) . . . . ?
O1B C10B C11B Fe2 -124.5(3) . . . . ?
C14B C10B C11B Fe2 56.3(2) . . . . ?
C13B Fe2 C11B C10B -81.0(2) . . . . ?
C12B Fe2 C11B C10B -118.0(3) . . . . ?
C2B Fe2 C11B C10B 119.8(2) . . . . ?
C1B Fe2 C11B C10B 80.1(3) . . . . ?
C3B Fe2 C11B C10B 160.9(2) . . . . ?
C5B Fe2 C11B C10B 57.6(6) . . . . ?
C14B Fe2 C11B C10B -36.29(19) . . . . ?
C4B Fe2 C11B C10B -170.9(5) . . . . ?
C13B Fe2 C11B C12B 37.1(2) . . . . ?
C2B Fe2 C11B C12B -122.2(3) . . . . ?
C1B Fe2 C11B C12B -161.8(3) . . . . ?
C3B Fe2 C11B C12B -81.1(3) . . . . ?
C5B Fe2 C11B C12B 175.7(6) . . . . ?
C14B Fe2 C11B C12B 81.7(2) . . . . ?
C4B Fe2 C11B C12B -52.8(6) . . . . ?
C10B Fe2 C11B C12B 118.0(3) . . . . ?
C10B C11B C12B C13B 2.7(5) . . . . ?
Fe2 C11B C12B C13B -58.2(3) . . . . ?
C10B C11B C12B Fe2 60.9(2) . . . . ?
C2B Fe2 C12B C13B -165.3(2) . . . . ?
C1B Fe2 C12B C13B 166.5(4) . . . . ?
C3B Fe2 C12B C13B -123.9(3) . . . . ?
C5B Fe2 C12B C13B -55.3(6) . . . . ?
C14B Fe2 C12B C13B 39.2(2) . . . . ?
C4B Fe2 C12B C13B -82.7(3) . . . . ?
C11B Fe2 C12B C13B 120.8(3) . . . . ?
C10B Fe2 C12B C13B 82.9(2) . . . . ?
C13B Fe2 C12B C11B -120.8(3) . . . . ?
C2B Fe2 C12B C11B 74.0(3) . . . . ?
C1B Fe2 C12B C11B 45.7(6) . . . . ?
C3B Fe2 C12B C11B 115.3(3) . . . . ?
C5B Fe2 C12B C11B -176.1(5) . . . . ?
C14B Fe2 C12B C11B -81.6(2) . . . . ?
C4B Fe2 C12B C11B 156.6(3) . . . . ?
C10B Fe2 C12B C11B -37.9(2) . . . . ?
C11B C12B C13B C14B -1.6(5) . . . . ?
Fe2 C12B C13B C14B -61.1(3) . . . . ?
C11B C12B C13B Fe2 59.5(3) . . . . ?
C2B Fe2 C13B C12B 37.6(6) . . . . ?
C1B Fe2 C13B C12B -165.9(5) . . . . ?
C3B Fe2 C13B C12B 74.1(3) . . . . ?
C5B Fe2 C13B C12B 158.5(3) . . . . ?
C14B Fe2 C13B C12B -117.4(3) . . . . ?
C4B Fe2 C13B C12B 116.5(3) . . . . ?
C11B Fe2 C13B C12B -36.7(2) . . . . ?
C10B Fe2 C13B C12B -79.7(2) . . . . ?
C12B Fe2 C13B C14B 117.4(3) . . . . ?
C2B Fe2 C13B C14B 155.0(5) . . . . ?
C1B Fe2 C13B C14B -48.5(6) . . . . ?
C3B Fe2 C13B C14B -168.5(3) . . . . ?
C5B Fe2 C13B C14B -84.1(3) . . . . ?
C4B Fe2 C13B C14B -126.1(3) . . . . ?
C11B Fe2 C13B C14B 80.7(2) . . . . ?
C10B Fe2 C13B C14B 37.7(2) . . . . ?
O1B C10B C14B C15B 5.0(5) . . . . ?
C11B C10B C14B C15B -175.8(3) . . . . ?
Fe2 C10B C14B C15B -118.9(4) . . . . ?
O1B C10B C14B C13B -177.4(3) . . . . ?
C11B C10B C14B C13B 1.8(4) . . . . ?
Fe2 C10B C14B C13B 58.7(2) . . . . ?
O1B C10B C14B Fe2 123.9(3) . . . . ?
C11B C10B C14B Fe2 -56.9(2) . . . . ?
C12B C13B C14B C15B 177.4(4) . . . . ?
Fe2 C13B C14B C15B 116.5(4) . . . . ?
C12B C13B C14B C10B -0.2(4) . . . . ?
Fe2 C13B C14B C10B -61.0(2) . . . . ?
C12B C13B C14B Fe2 60.9(3) . . . . ?
C13B Fe2 C14B C15B -120.9(4) . . . . ?
C12B Fe2 C14B C15B -159.7(3) . . . . ?
C2B Fe2 C14B C15B 80.9(6) . . . . ?
C1B Fe2 C14B C15B 40.7(4) . . . . ?
C3B Fe2 C14B C15B -86.3(7) . . . . ?
C5B Fe2 C14B C15B -2.9(4) . . . . ?
C4B Fe2 C14B C15B -46.0(4) . . . . ?
C11B Fe2 C14B C15B 156.5(3) . . . . ?
C10B Fe2 C14B C15B 120.6(4) . . . . ?
C13B Fe2 C14B C10B 118.5(3) . . . . ?
C12B Fe2 C14B C10B 79.8(2) . . . . ?
C2B Fe2 C14B C10B -39.7(5) . . . . ?
C1B Fe2 C14B C10B -79.8(3) . . . . ?
C3B Fe2 C14B C10B 153.1(6) . . . . ?
C5B Fe2 C14B C10B -123.4(3) . . . . ?
C4B Fe2 C14B C10B -166.6(3) . . . . ?
C11B Fe2 C14B C10B 35.97(19) . . . . ?
C12B Fe2 C14B C13B -38.7(2) . . . . ?
C2B Fe2 C14B C13B -158.2(5) . . . . ?
C1B Fe2 C14B C13B 161.7(3) . . . . ?
C3B Fe2 C14B C13B 34.6(7) . . . . ?
C5B Fe2 C14B C13B 118.0(3) . . . . ?
C4B Fe2 C14B C13B 74.9(3) . . . . ?
C11B Fe2 C14B C13B -82.6(2) . . . . ?
C10B Fe2 C14B C13B -118.5(3) . . . . ?
C16B N1B C15B C14B -176.6(3) . . . . ?
Hf N1B C15B C14B 1.1(5) . . . . ?
C10B C14B C15B N1B -5.6(6) . . . . ?
C13B C14B C15B N1B 177.3(3) . . . . ?
Fe2 C14B C15B N1B -96.1(4) . . . . ?
C15B N1B C16B C17B -90.0(4) . . . . ?
Hf N1B C16B C17B 92.2(3) . . . . ?
C15B N1B C16B C21B 88.5(4) . . . . ?
Hf N1B C16B C21B -89.3(3) . . . . ?
C21B C16B C17B C18B -1.6(5) . . . . ?
N1B C16B C17B C18B 176.9(3) . . . . ?
C21B C16B C17B C22B 177.8(3) . . . . ?
N1B C16B C17B C22B -3.8(5) . . . . ?
C16B C17B C18B C19B -0.3(6) . . . . ?
C22B C17B C18B C19B -179.7(4) . . . . ?
C17B C18B C19B C20B 1.7(7) . . . . ?
C18B C19B C20B C21B -1.2(7) . . . . ?
C17B C16B C21B C20B 2.0(5) . . . . ?
N1B C16B C21B C20B -176.4(3) . . . . ?
C17B C16B C21B C25B -179.5(3) . . . . ?
N1B C16B C21B C25B 2.0(5) . . . . ?
C19B C20B C21B C16B -0.6(6) . . . . ?
C19B C20B C21B C25B -179.1(4) . . . . ?
C18B C17B C22B C23B 62.5(5) . . . . ?
C16B C17B C22B C23B -116.8(4) . . . . ?
C18B C17B C22B C24B -61.0(5) . . . . ?
C16B C17B C22B C24B 119.6(4) . . . . ?
C16B C21B C25B C27B -100.4(4) . . . . ?
C20B C21B C25B C27B 78.0(5) . . . . ?
C16B C21B C25B C26B 134.6(4) . . . . ?
C20B C21B C25B C26B -47.0(5) . . . . ?
C106 C101 C102 C103 0.6(10) . . . . ?
C101 C102 C103 C104 -0.4(10) . . . . ?
C102 C103 C104 C105 0.1(10) . . . . ?
C103 C104 C105 C106 0.1(10) . . . . ?
C102 C101 C106 C105 -0.4(8) . . . . ?
C102 C101 C106 C107 -179.7(6) . . . . ?
C104 C105 C106 C101 0.1(8) . . . . ?
C104 C105 C106 C107 179.4(6) . . . . ?
C116 C111 C112 C113 -0.3(11) . . . . ?
C111 C112 C113 C114 1.0(11) . . . . ?
C112 C113 C114 C115 1.0(11) . . . . ?
C113 C114 C115 C116 -3.9(10) . . . . ?
C114 C115 C116 C111 4.6(8) . . . . ?
C114 C115 C116 C117 -175.7(5) . . . . ?
C112 C111 C116 C115 -2.5(9) . . . . ?
C112 C111 C116 C117 177.7(6) . . . . ?
