#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:46:46 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179077 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/39/4303978.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_4303978
loop_
_publ_author_name
'Alexander Falber'
'Louis Todaro'
'Israel Goldberg'
'Michael V. Favilla'
'Charles Michael Drain'
_publ_section_title
;
Routes to New Hafnium(IV) Tetraaryl Porphyrins and Crystal Structures of
Unusual Phosphate-, Sulfate-, and Peroxide-Bridged Dimers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              454
_journal_page_last               467
_journal_paper_doi               10.1021/ic700840j
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C58 H54 Hf N4 O4'
_chemical_formula_sum            'C58 H54 Hf N4 O4'
_chemical_formula_weight         1049.54
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.88(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.191(3)
_cell_length_b                   23.452(5)
_cell_length_c                   16.340(3)
_cell_measurement_temperature    100(2)
_cell_volume                     5534(2)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            59134
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    1.930
_exptl_absorpt_correction_T_max  0.8291
_exptl_absorpt_correction_T_min  0.5097
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   numerical
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.533
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     610
_refine_ls_number_reflns         12600
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.087
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0588P)²+4.5160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1208
_reflns_number_gt                9144
_reflns_number_total             12600
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700840j-file004.cif
_cod_data_source_block           x1579l
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        5534.3(24)
_cod_database_code               4303978
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hf Hf 0.298471(12) 0.109928(8) 0.478281(11) 0.03738(8) Uani 1 1 d . . .
N1 N 0.1660(2) 0.14506(16) 0.3654(2) 0.0381(8) Uani 1 1 d . . .
N2 N 0.3519(2) 0.16532(17) 0.4020(2) 0.0399(8) Uani 1 1 d . . .
N3 N 0.4020(2) 0.16408(16) 0.5928(2) 0.0383(8) Uani 1 1 d . . .
N4 N 0.2199(2) 0.13222(18) 0.5566(2) 0.0408(9) Uani 1 1 d . . .
C1 C 0.0781(3) 0.1392(2) 0.3590(3) 0.0391(10) Uani 1 1 d . . .
C2 C 0.0101(3) 0.1441(2) 0.2666(3) 0.0454(11) Uani 1 1 d . . .
H2A H -0.0550 0.1409 0.2447 0.054 Uiso 1 1 calc R . .
C3 C 0.0546(3) 0.1541(2) 0.2153(3) 0.0465(11) Uani 1 1 d . . .
H3A H 0.0267 0.1597 0.1508 0.056 Uiso 1 1 calc R . .
C4 C 0.1512(3) 0.15464(19) 0.2758(3) 0.0401(10) Uani 1 1 d . . .
C5 C 0.2194(3) 0.1639(2) 0.2473(3) 0.0408(10) Uani 1 1 d . . .
C6 C 0.3132(3) 0.16979(19) 0.3070(3) 0.0384(10) Uani 1 1 d . . .
C7 C 0.3835(3) 0.1846(2) 0.2806(3) 0.0452(11) Uani 1 1 d . . .
H7A H 0.3752 0.1893 0.2196 0.054 Uiso 1 1 calc R . .
C8 C 0.4630(3) 0.1906(2) 0.3570(3) 0.0484(12) Uani 1 1 d . . .
H8A H 0.5213 0.2000 0.3600 0.058 Uiso 1 1 calc R . .
C9 C 0.4445(3) 0.1804(2) 0.4340(3) 0.0400(10) Uani 1 1 d . . .
C10 C 0.5073(3) 0.1875(2) 0.5249(3) 0.0432(11) Uani 1 1 d . . .
C11 C 0.4863(3) 0.1833(2) 0.5992(3) 0.0429(11) Uani 1 1 d . . .
C12 C 0.5481(3) 0.1976(2) 0.6918(3) 0.0480(12) Uani 1 1 d . . .
H12A H 0.6089 0.2126 0.7135 0.058 Uiso 1 1 calc R . .
C13 C 0.5038(3) 0.1860(2) 0.7426(3) 0.0484(12) Uani 1 1 d . . .
H13A H 0.5282 0.1911 0.8070 0.058 Uiso 1 1 calc R . .
C14 C 0.4136(3) 0.1646(2) 0.6824(3) 0.0389(10) Uani 1 1 d . . .
C15 C 0.3485(3) 0.1472(2) 0.7110(3) 0.0415(10) Uani 1 1 d . . .
C16 C 0.2573(3) 0.1323(2) 0.6506(3) 0.0419(10) Uani 1 1 d . . .
C17 C 0.1860(3) 0.1204(2) 0.6775(3) 0.0433(11) Uani 1 1 d . . .
H17A H 0.1938 0.1164 0.7385 0.052 Uiso 1 1 calc R . .
C18 C 0.1049(3) 0.11591(19) 0.5991(3) 0.0419(11) Uani 1 1 d . . .
H18A H 0.0454 0.1088 0.5949 0.050 Uiso 1 1 calc R . .
C19 C 0.1263(3) 0.1238(2) 0.5252(3) 0.0411(11) Uani 1 1 d . . .
C20 C 0.0594(3) 0.1270(2) 0.4330(3) 0.0436(11) Uani 1 1 d . . .
C21 C 0.1900(3) 0.1703(2) 0.1464(3) 0.0443(11) Uani 1 1 d . . .
C22 C 0.1815(6) 0.2203(3) 0.1050(3) 0.093(2) Uani 1 1 d . . .
H22A H 0.1938 0.2541 0.1406 0.111 Uiso 1 1 calc R . .
C23 C 0.1548(5) 0.2250(3) 0.0105(4) 0.085(2) Uani 1 1 d . . .
H23A H 0.1499 0.2618 -0.0156 0.102 Uiso 1 1 calc R . .
C24 C 0.1365(3) 0.1796(3) -0.0428(3) 0.0579(14) Uani 1 1 d . . .
C25 C 0.1454(6) 0.1271(3) -0.0026(4) 0.088(2) Uani 1 1 d . . .
H25A H 0.1334 0.0937 -0.0389 0.106 Uiso 1 1 calc R . .
C26 C 0.1718(6) 0.1224(3) 0.0912(4) 0.086(2) Uani 1 1 d . . .
H26A H 0.1775 0.0856 0.1177 0.103 Uiso 1 1 calc R . .
C27 C 0.1064(4) 0.1856(3) -0.1445(3) 0.080(2) Uani 1 1 d . . .
H27A H 0.0584 0.2151 -0.1701 0.121 Uiso 1 1 calc R . .
H27B H 0.0815 0.1492 -0.1751 0.121 Uiso 1 1 calc R . .
H27C H 0.1597 0.1966 -0.1543 0.121 Uiso 1 1 calc R . .
C31 C 0.6057(3) 0.2001(2) 0.5464(3) 0.0458(11) Uani 1 1 d . . .
C32 C 0.6622(4) 0.1555(3) 0.5482(5) 0.0772(19) Uani 1 1 d . . .
H32A H 0.6382 0.1178 0.5378 0.093 Uiso 1 1 calc R . .
C33 C 0.7530(4) 0.1644(3) 0.5648(5) 0.086(2) Uani 1 1 d . . .
H33A H 0.7885 0.1331 0.5611 0.103 Uiso 1 1 calc R . .
C34 C 0.7922(4) 0.2169(3) 0.5863(4) 0.0686(17) Uani 1 1 d . . .
C35 C 0.7400(5) 0.2589(3) 0.5881(6) 0.108(3) Uani 1 1 d . . .
H35A H 0.7670 0.2956 0.6065 0.129 Uiso 1 1 calc R . .
C36 C 0.6446(5) 0.2519(3) 0.5637(7) 0.113(3) Uani 1 1 d . . .
H36A H 0.6079 0.2844 0.5596 0.136 Uiso 1 1 calc R . .
C37 C 0.8930(4) 0.2251(4) 0.6071(4) 0.100(3) Uani 1 1 d . . .
H37A H 0.9025 0.2644 0.5928 0.150 Uiso 1 1 calc R . .
H37B H 0.9086 0.1986 0.5697 0.150 Uiso 1 1 calc R . .
H37C H 0.9328 0.2174 0.6723 0.150 Uiso 1 1 calc R . .
C41 C 0.3779(3) 0.1471(2) 0.8120(3) 0.0437(11) Uani 1 1 d . . .
C42 C 0.4474(4) 0.1108(2) 0.8698(3) 0.0498(12) Uani 1 1 d . . .
H42A H 0.4753 0.0850 0.8448 0.060 Uiso 1 1 calc R . .
C43 C 0.4765(4) 0.1116(3) 0.9641(3) 0.0610(15) Uani 1 1 d . . .
H43A H 0.5253 0.0871 1.0028 0.073 Uiso 1 1 calc R . .
C44 C 0.4357(4) 0.1474(3) 1.0025(3) 0.0573(14) Uani 1 1 d . . .
C45 C 0.3676(4) 0.1844(2) 0.9457(3) 0.0536(13) Uani 1 1 d . . .
H45A H 0.3406 0.2104 0.9713 0.064 Uiso 1 1 calc R . .
C46 C 0.3376(3) 0.1842(2) 0.8505(3) 0.0498(12) Uani 1 1 d . . .
H46A H 0.2897 0.2093 0.8122 0.060 Uiso 1 1 calc R . .
C47 C 0.4661(5) 0.1472(3) 1.1057(4) 0.081(2) Uani 1 1 d . . .
H47A H 0.4718 0.1865 1.1279 0.121 Uiso 1 1 calc R . .
H47B H 0.5261 0.1279 1.1375 0.121 Uiso 1 1 calc R . .
H47C H 0.4199 0.1269 1.1180 0.121 Uiso 1 1 calc R . .
C51 C -0.0402(3) 0.1190(2) 0.4127(3) 0.0438(11) Uani 1 1 d . . .
C52 C -0.0724(3) 0.0666(2) 0.4229(3) 0.0483(12) Uani 1 1 d . . .
H52A H -0.0307 0.0352 0.4428 0.058 Uiso 1 1 calc R . .
C53 C -0.1644(3) 0.0579(3) 0.4050(3) 0.0563(13) Uani 1 1 d . . .
H53A H -0.1840 0.0214 0.4147 0.068 Uiso 1 1 calc R . .
C54 C -0.2251(4) 0.1013(3) 0.3740(4) 0.0623(15) Uani 1 1 d . . .
C55 C -0.1946(4) 0.1546(3) 0.3632(4) 0.0699(16) Uani 1 1 d . . .
H55A H -0.2369 0.1857 0.3427 0.084 Uiso 1 1 calc R . .
C56 C -0.1020(3) 0.1633(2) 0.3822(4) 0.0592(14) Uani 1 1 d . . .
H56A H -0.0820 0.2000 0.3740 0.071 Uiso 1 1 calc R . .
C57 C -0.3266(4) 0.0924(3) 0.3504(6) 0.091(2) Uani 1 1 d . . .
H57A H -0.3575 0.0717 0.2921 0.136 Uiso 1 1 calc R . .
H57B H -0.3565 0.1295 0.3447 0.136 Uiso 1 1 calc R . .
H57C H -0.3310 0.0702 0.3991 0.136 Uiso 1 1 calc R . .
O1 O 0.4348(2) 0.06781(14) 0.50985(19) 0.0459(8) Uani 1 1 d . . .
O2 O 0.3632(2) 0.04540(14) 0.5901(2) 0.0485(8) Uani 1 1 d . . .
O3 O 0.1969(2) 0.03571(14) 0.4419(2) 0.0478(8) Uani 1 1 d . . .
O4 O 0.2722(2) 0.04901(14) 0.36264(19) 0.0433(7) Uani 1 1 d . . .
C61 C 0.4343(3) 0.0398(2) 0.5762(3) 0.0481(12) Uani 1 1 d . . .
C62 C 0.5135(4) 0.0023(3) 0.6347(3) 0.0603(14) Uani 1 1 d . . .
H62A H 0.4961 -0.0378 0.6159 0.072 Uiso 1 1 calc R . .
H62B H 0.5670 0.0117 0.6233 0.072 Uiso 1 1 calc R . .
C63 C 0.5424(4) 0.0072(3) 0.7340(4) 0.0678(16) Uani 1 1 d . . .
H63A H 0.4905 -0.0050 0.7463 0.081 Uiso 1 1 calc R . .
H63B H 0.5555 0.0478 0.7522 0.081 Uiso 1 1 calc R . .
C64 C 0.6252(5) -0.0271(3) 0.7913(4) 0.086(2) Uani 1 1 d . . .
H64A H 0.6371 -0.0239 0.8562 0.103 Uiso 1 1 calc R . .
H64B H 0.6117 -0.0676 0.7733 0.103 Uiso 1 1 calc R . .
C65 C 0.7031(3) -0.0118(2) 0.7852(3) 0.0501(12) Uani 1 1 d . . .
H65A H 0.6892 -0.0084 0.7205 0.075 Uiso 1 1 calc R . .
H65B H 0.7510 -0.0408 0.8149 0.075 Uiso 1 1 calc R . .
H65C H 0.7253 0.0250 0.8159 0.075 Uiso 1 1 calc R . .
C71 C 0.2128(3) 0.0211(2) 0.3758(3) 0.0477(12) Uani 1 1 d . . .
C72 C 0.1634(4) -0.0287(3) 0.3164(4) 0.0686(15) Uani 1 1 d . . .
H72A H 0.2073 -0.0610 0.3330 0.082 Uiso 1 1 calc R . .
H72B H 0.1462 -0.0185 0.2519 0.082 Uiso 1 1 calc R . .
C73 C 0.0776(4) -0.0490(3) 0.3213(4) 0.0743(17) Uani 1 1 d . . .
H73A H 0.0643 -0.0884 0.2974 0.089 Uiso 1 1 calc R . .
H73B H 0.0906 -0.0502 0.3866 0.089 Uiso 1 1 calc R . .
C74 C -0.0049(5) -0.0145(3) 0.2712(5) 0.095(2) Uani 1 1 d . . .
H74A H -0.0558 -0.0285 0.2836 0.114 Uiso 1 1 calc R . .
H74B H 0.0079 0.0257 0.2916 0.114 Uiso 1 1 calc R . .
C75 C -0.0309(5) -0.0180(3) 0.1779(4) 0.087(2) Uani 1 1 d . . .
H75A H 0.0140 -0.0415 0.1681 0.130 Uiso 1 1 calc R . .
H75B H -0.0325 0.0203 0.1534 0.130 Uiso 1 1 calc R . .
H75C H -0.0924 -0.0354 0.1463 0.130 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'
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
N2 Hf O2 134.01(12) . . ?
N2 Hf N4 130.46(14) . . ?
O2 Hf N4 82.44(12) . . ?
N2 Hf O4 82.76(12) . . ?
O2 Hf O4 95.58(12) . . ?
N4 Hf O4 133.52(13) . . ?
N2 Hf O1 78.22(12) . . ?
O2 Hf O1 57.83(11) . . ?
N4 Hf O1 136.28(12) . . ?
O4 Hf O1 73.01(11) . . ?
N2 Hf N3 78.75(12) . . ?
O2 Hf N3 78.77(13) . . ?
N4 Hf N3 78.18(13) . . ?
O4 Hf N3 147.27(11) . . ?
O1 Hf N3 76.91(12) . . ?
N2 Hf N1 78.23(13) . . ?
O2 Hf N1 146.68(12) . . ?
N4 Hf N1 78.83(12) . . ?
O4 Hf N1 78.27(12) . . ?
O1 Hf N1 144.72(11) . . ?
N3 Hf N1 123.17(14) . . ?
N2 Hf O3 135.69(12) . . ?
O2 Hf O3 73.30(12) . . ?
N4 Hf O3 78.36(13) . . ?
O4 Hf O3 57.09(11) . . ?
O1 Hf O3 103.95(11) . . ?
N3 Hf O3 145.45(11) . . ?
N1 Hf O3 76.06(12) . . ?
N2 Hf C61 105.99(14) . . ?
O2 Hf C61 28.99(12) . . ?
N4 Hf C61 109.48(14) . . ?
O4 Hf C61 84.42(13) . . ?
O1 Hf C61 28.86(12) . . ?
N3 Hf C61 75.16(15) . . ?
N1 Hf C61 161.57(15) . . ?
O3 Hf C61 89.29(14) . . ?
N2 Hf C71 109.31(14) . . ?
O2 Hf C71 84.36(14) . . ?
N4 Hf C71 106.03(15) . . ?
O4 Hf C71 28.46(12) . . ?
O1 Hf C71 88.76(13) . . ?
N3 Hf C71 161.96(14) . . ?
N1 Hf C71 74.78(14) . . ?
O3 Hf C71 28.64(12) . . ?
C61 Hf C71 87.00(15) . . ?
C1 N1 C4 104.7(3) . . ?
C1 N1 Hf 126.1(3) . . ?
C4 N1 Hf 124.5(3) . . ?
C6 N2 C9 105.4(3) . . ?
C6 N2 Hf 125.1(3) . . ?
C9 N2 Hf 124.2(3) . . ?
C14 N3 C11 104.9(3) . . ?
C14 N3 Hf 125.1(3) . . ?
C11 N3 Hf 125.3(3) . . ?
C16 N4 C19 105.7(3) . . ?
C16 N4 Hf 124.3(3) . . ?
C19 N4 Hf 124.7(3) . . ?
N1 C1 C20 124.8(4) . . ?
N1 C1 C2 110.5(4) . . ?
C20 C1 C2 124.7(4) . . ?
C3 C2 C1 107.4(4) . . ?
C2 C3 C4 107.3(4) . . ?
N1 C4 C5 126.2(4) . . ?
N1 C4 C3 110.0(4) . . ?
C5 C4 C3 123.8(4) . . ?
C6 C5 C4 123.9(4) . . ?
C6 C5 C21 117.6(4) . . ?
C4 C5 C21 118.4(4) . . ?
N2 C6 C5 125.0(4) . . ?
N2 C6 C7 109.6(4) . . ?
C5 C6 C7 125.3(4) . . ?
C8 C7 C6 107.8(4) . . ?
C7 C8 C9 107.8(4) . . ?
C10 C9 N2 125.5(4) . . ?
C10 C9 C8 125.3(4) . . ?
N2 C9 C8 109.2(4) . . ?
C9 C10 C11 125.0(4) . . ?
C9 C10 C31 117.7(4) . . ?
C11 C10 C31 117.3(4) . . ?
N3 C11 C10 124.7(4) . . ?
N3 C11 C12 110.4(4) . . ?
C10 C11 C12 125.0(4) . . ?
C13 C12 C11 107.0(4) . . ?
C12 C13 C14 108.1(4) . . ?
N3 C14 C15 126.1(4) . . ?
N3 C14 C13 109.6(4) . . ?
C15 C14 C13 124.3(4) . . ?
C14 C15 C16 123.6(4) . . ?
C14 C15 C41 117.3(4) . . ?
C16 C15 C41 119.1(4) . . ?
N4 C16 C15 125.4(4) . . ?
N4 C16 C17 109.5(4) . . ?
C15 C16 C17 124.7(4) . . ?
C18 C17 C16 107.0(4) . . ?
C17 C18 C19 106.9(4) . . ?
N4 C19 C20 125.2(4) . . ?
N4 C19 C18 110.8(4) . . ?
C20 C19 C18 123.8(4) . . ?
C19 C20 C1 125.0(4) . . ?
C19 C20 C51 117.4(4) . . ?
C1 C20 C51 117.6(4) . . ?
C22 C21 C26 116.3(5) . . ?
C22 C21 C5 123.7(5) . . ?
C26 C21 C5 120.0(5) . . ?
C21 C22 C23 122.5(5) . . ?
C24 C23 C22 121.7(6) . . ?
C23 C24 C25 117.6(5) . . ?
C23 C24 C27 120.9(6) . . ?
C25 C24 C27 121.5(6) . . ?
C24 C25 C26 120.7(6) . . ?
C21 C26 C25 121.2(6) . . ?
C36 C31 C32 116.0(5) . . ?
C36 C31 C10 125.3(5) . . ?
C32 C31 C10 118.7(5) . . ?
C31 C32 C33 121.7(6) . . ?
C34 C33 C32 121.1(7) . . ?
C35 C34 C33 117.3(6) . . ?
C35 C34 C37 122.6(7) . . ?
C33 C34 C37 120.1(7) . . ?
C34 C35 C36 122.6(6) . . ?
C31 C36 C35 120.9(6) . . ?
C42 C41 C46 118.5(4) . . ?
C42 C41 C15 120.5(4) . . ?
C46 C41 C15 121.0(4) . . ?
C41 C42 C43 120.6(5) . . ?
C44 C43 C42 121.2(5) . . ?
C45 C44 C43 118.5(4) . . ?
C45 C44 C47 120.4(5) . . ?
C43 C44 C47 121.1(5) . . ?
C44 C45 C46 120.9(5) . . ?
C41 C46 C45 120.2(5) . . ?
C56 C51 C52 117.9(4) . . ?
C56 C51 C20 121.2(4) . . ?
C52 C51 C20 120.9(4) . . ?
C51 C52 C53 122.1(5) . . ?
C54 C53 C52 119.8(5) . . ?
C53 C54 C55 119.3(5) . . ?
C53 C54 C57 120.8(5) . . ?
C55 C54 C57 119.8(5) . . ?
C54 C55 C56 120.6(5) . . ?
C51 C56 C55 120.2(5) . . ?
C61 O1 Hf 92.2(3) . . ?
C61 O2 Hf 92.9(3) . . ?
C71 O3 Hf 91.6(3) . . ?
C71 O4 Hf 93.2(3) . . ?
O1 C61 O2 116.9(4) . . ?
O1 C61 C62 121.1(4) . . ?
O2 C61 C62 122.0(4) . . ?
O1 C61 Hf 58.9(2) . . ?
O2 C61 Hf 58.1(2) . . ?
C62 C61 Hf 177.4(4) . . ?
C63 C62 C61 114.3(4) . . ?
C62 C63 C64 113.6(5) . . ?
C65 C64 C63 114.5(6) . . ?
O4 C71 O3 118.0(5) . . ?
O4 C71 C72 121.4(4) . . ?
O3 C71 C72 120.6(5) . . ?
O4 C71 Hf 58.3(2) . . ?
O3 C71 Hf 59.7(3) . . ?
C72 C71 Hf 179.1(4) . . ?
C71 C72 C73 116.6(5) . . ?
C74 C73 C72 115.4(6) . . ?
C75 C74 C73 109.3(7) . . ?
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 N2 2.228(3) . ?
Hf O2 2.235(3) . ?
Hf N4 2.235(3) . ?
Hf O4 2.251(3) . ?
Hf O1 2.255(3) . ?
Hf N3 2.255(4) . ?
Hf N1 2.260(3) . ?
Hf O3 2.281(3) . ?
Hf C61 2.630(5) . ?
Hf C71 2.640(5) . ?
N1 C1 1.385(5) . ?
N1 C4 1.389(5) . ?
N2 C6 1.390(5) . ?
N2 C9 1.391(5) . ?
N3 C14 1.391(5) . ?
N3 C11 1.397(5) . ?
N4 C16 1.373(5) . ?
N4 C19 1.378(5) . ?
C1 C20 1.403(6) . ?
C1 C2 1.415(6) . ?
C2 C3 1.350(6) . ?
C3 C4 1.423(6) . ?
C4 C5 1.397(6) . ?
C5 C6 1.392(6) . ?
C5 C21 1.503(6) . ?
C6 C7 1.431(6) . ?
C7 C8 1.334(6) . ?
C8 C9 1.439(6) . ?
C9 C10 1.380(6) . ?
C10 C11 1.404(6) . ?
C10 C31 1.497(6) . ?
C11 C12 1.427(6) . ?
C12 C13 1.347(6) . ?
C13 C14 1.433(6) . ?
C14 C15 1.392(6) . ?
C15 C16 1.400(6) . ?
C15 C41 1.497(6) . ?
C16 C17 1.437(6) . ?
C17 C18 1.362(7) . ?
C18 C19 1.410(6) . ?
C19 C20 1.405(6) . ?
C20 C51 1.504(6) . ?
C21 C22 1.329(7) . ?
C21 C26 1.387(8) . ?
C22 C23 1.408(7) . ?
C23 C24 1.322(8) . ?
C24 C25 1.372(9) . ?
C24 C27 1.512(6) . ?
C25 C26 1.397(8) . ?
C31 C36 1.338(8) . ?
C31 C32 1.381(8) . ?
C32 C33 1.384(8) . ?
C33 C34 1.357(9) . ?
C34 C35 1.307(9) . ?
C34 C37 1.521(8) . ?
C35 C36 1.420(9) . ?
C41 C42 1.386(7) . ?
C41 C46 1.396(6) . ?
C42 C43 1.393(6) . ?
C43 C44 1.381(8) . ?
C44 C45 1.380(8) . ?
C44 C47 1.530(7) . ?
C45 C46 1.404(6) . ?
C51 C56 1.372(7) . ?
C51 C52 1.374(7) . ?
C52 C53 1.397(7) . ?
C53 C54 1.345(8) . ?
C54 C55 1.384(8) . ?
C54 C57 1.523(8) . ?
C55 C56 1.401(7) . ?
O1 C61 1.271(5) . ?
O2 C61 1.276(5) . ?
O3 C71 1.266(5) . ?
O4 C71 1.260(5) . ?
C61 C62 1.491(7) . ?
C62 C63 1.476(7) . ?
C63 C64 1.479(8) . ?
C64 C65 1.358(8) . ?
C71 C72 1.498(7) . ?
C72 C73 1.503(7) . ?
C73 C74 1.456(9) . ?
C74 C75 1.388(8) . ?
