#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:46:46 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179077 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/39/4303979.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_4303979
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_sum            'C44.25 H29 Hf N4 O2.25'
_chemical_formula_weight         831.20
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.87(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.460(3)
_cell_length_b                   12.954(3)
_cell_length_c                   20.811(4)
_cell_measurement_temperature    100(2)
_cell_volume                     3453.6(14)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            26668
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    3.067
_exptl_absorpt_correction_T_max  0.7098
_exptl_absorpt_correction_T_min  0.5791
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   empirical
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1650
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.483
_refine_diff_density_min         -0.965
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.347
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         7890
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.347
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+17.7221P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1021
_reflns_number_gt                7142
_reflns_number_total             7890
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700840j-file005.cif
_cod_data_source_block           x1572l
_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        3453.5(14)
_cod_database_code               4303979
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
Hf Hf 0.473455(16) 0.020543(18) -0.077528(11) 0.02176(7) Uani 1 1 d . . .
N1 N 0.6011(3) -0.0013(3) -0.1254(2) 0.0199(9) Uani 1 1 d . . .
N2 N 0.4164(3) -0.1196(4) -0.1395(2) 0.0231(10) Uani 1 1 d . . .
N3 N 0.3088(3) 0.0680(4) -0.1341(2) 0.0256(10) Uani 1 1 d . . .
N4 N 0.4996(3) 0.1823(3) -0.1036(2) 0.0230(10) Uani 1 1 d . . .
C1 C 0.6811(4) 0.0677(5) -0.1220(3) 0.0289(13) Uani 1 1 d . . .
C2 C 0.7649(5) 0.0132(5) -0.1370(4) 0.0426(17) Uani 1 1 d . . .
H2A H 0.8289 0.0425 -0.1385 0.051 Uiso 1 1 calc R . .
C3 C 0.7369(5) -0.0851(5) -0.1483(4) 0.0392(16) Uani 1 1 d . . .
H3A H 0.7767 -0.1384 -0.1599 0.047 Uiso 1 1 calc R . .
C4 C 0.6354(4) -0.0961(5) -0.1398(3) 0.0302(13) Uani 1 1 d . . .
C5 C 0.5838(4) -0.1899(5) -0.1438(3) 0.0258(12) Uani 1 1 d . . .
C6 C 0.4806(4) -0.2003(4) -0.1429(3) 0.0269(12) Uani 1 1 d . . .
C7 C 0.4246(5) -0.2964(5) -0.1488(4) 0.0358(15) Uani 1 1 d . . .
H7A H 0.4519 -0.3637 -0.1503 0.043 Uiso 1 1 calc R . .
C8 C 0.3256(5) -0.2722(5) -0.1517(3) 0.0341(14) Uani 1 1 d . . .
H8A H 0.2701 -0.3196 -0.1559 0.041 Uiso 1 1 calc R . .
C9 C 0.3195(4) -0.1622(5) -0.1472(3) 0.0274(12) Uani 1 1 d . . .
C10 C 0.2289(4) -0.1058(5) -0.1529(3) 0.0255(12) Uani 1 1 d . . .
C11 C 0.2246(4) 0.0006(4) -0.1502(3) 0.0313(14) Uani 1 1 d . . .
C12 C 0.1306(5) 0.0604(6) -0.1613(5) 0.053(2) Uani 1 1 d . . .
H12A H 0.0616 0.0336 -0.1738 0.064 Uiso 1 1 calc R . .
C13 C 0.1569(5) 0.1593(5) -0.1511(5) 0.052(2) Uani 1 1 d . . .
H13A H 0.1104 0.2157 -0.1544 0.062 Uiso 1 1 calc R . .
C14 C 0.2687(4) 0.1652(5) -0.1340(3) 0.0316(13) Uani 1 1 d . . .
C15 C 0.3254(4) 0.2572(4) -0.1185(3) 0.0255(12) Uani 1 1 d . . .
C16 C 0.4341(4) 0.2653(5) -0.1050(3) 0.0272(12) Uani 1 1 d . . .
C17 C 0.4901(5) 0.3602(5) -0.0984(3) 0.0323(13) Uani 1 1 d . . .
H17A H 0.4630 0.4276 -0.0970 0.039 Uiso 1 1 calc R . .
C18 C 0.5895(5) 0.3356(5) -0.0946(3) 0.0323(14) Uani 1 1 d . . .
H18A H 0.6450 0.3831 -0.0899 0.039 Uiso 1 1 calc R . .
C19 C 0.5964(4) 0.2268(4) -0.0989(3) 0.0262(12) Uani 1 1 d . . .
C20 C 0.6818(4) 0.1723(4) -0.1064(3) 0.0259(12) Uani 1 1 d . . .
C21 C 0.6421(5) -0.2872(5) -0.1489(3) 0.0304(13) Uani 1 1 d . . .
C22 C 0.7305(5) -0.3151(5) -0.0970(4) 0.0426(17) Uani 1 1 d . . .
H22A H 0.7552 -0.2717 -0.0586 0.051 Uiso 1 1 calc R . .
C23 C 0.7827(5) -0.4052(6) -0.1005(5) 0.054(2) Uani 1 1 d . . .
H23A H 0.8440 -0.4227 -0.0651 0.064 Uiso 1 1 calc R . .
C24 C 0.7472(6) -0.4693(6) -0.1544(5) 0.055(2) Uani 1 1 d . . .
H24A H 0.7836 -0.5316 -0.1561 0.066 Uiso 1 1 calc R . .
C25 C 0.6595(6) -0.4450(6) -0.2062(4) 0.0486(18) Uani 1 1 d . . .
H25A H 0.6345 -0.4902 -0.2437 0.058 Uiso 1 1 calc R . .
C26 C 0.6073(6) -0.3534(5) -0.2034(4) 0.0408(16) Uani 1 1 d . . .
H26A H 0.5468 -0.3359 -0.2394 0.049 Uiso 1 1 calc R . .
C31 C 0.1292(4) -0.1639(4) -0.1644(3) 0.0281(12) Uani 1 1 d . . .
C32 C 0.0748(5) -0.1584(5) -0.1170(4) 0.0370(15) Uani 1 1 d . . .
H32A H 0.1012 -0.1171 -0.0777 0.044 Uiso 1 1 calc R . .
C33 C -0.0169(5) -0.2127(6) -0.1269(4) 0.0456(18) Uani 1 1 d . . .
H33A H -0.0527 -0.2089 -0.0941 0.055 Uiso 1 1 calc R . .
C34 C -0.0569(5) -0.2719(6) -0.1835(4) 0.0449(18) Uani 1 1 d . . .
H34A H -0.1205 -0.3084 -0.1901 0.054 Uiso 1 1 calc R . .
C35 C -0.0056(5) -0.2785(6) -0.2303(4) 0.0487(19) Uani 1 1 d . . .
H35A H -0.0337 -0.3195 -0.2695 0.058 Uiso 1 1 calc R . .
C36 C 0.0881(5) -0.2256(6) -0.2211(3) 0.0392(16) Uani 1 1 d . . .
H36A H 0.1240 -0.2318 -0.2537 0.047 Uiso 1 1 calc R . .
C41 C 0.2661(4) 0.3551(4) -0.1191(3) 0.0263(12) Uani 1 1 d . . .
C42 C 0.2814(5) 0.4113(5) -0.0601(3) 0.0365(15) Uani 1 1 d . . .
H42A H 0.3306 0.3880 -0.0194 0.044 Uiso 1 1 calc R . .
C43 C 0.2256(5) 0.5013(5) -0.0600(3) 0.0372(15) Uani 1 1 d . . .
H43A H 0.2370 0.5395 -0.0194 0.045 Uiso 1 1 calc R . .
C44 C 0.1535(4) 0.5355(4) -0.1189(3) 0.0309(13) Uani 1 1 d . . .
H44A H 0.1141 0.5962 -0.1186 0.037 Uiso 1 1 calc R . .
C45 C 0.1389(5) 0.4811(5) -0.1782(3) 0.0357(14) Uani 1 1 d . . .
H45A H 0.0909 0.5056 -0.2190 0.043 Uiso 1 1 calc R . .
C46 C 0.1939(5) 0.3916(5) -0.1782(3) 0.0331(14) Uani 1 1 d . . .
H46A H 0.1824 0.3541 -0.2190 0.040 Uiso 1 1 calc R . .
C51 C 0.7786(4) 0.2338(4) -0.1007(3) 0.0276(12) Uani 1 1 d . . .
C52 C 0.8338(5) 0.2779(5) -0.0400(4) 0.0387(15) Uani 1 1 d . . .
H52A H 0.8094 0.2703 -0.0020 0.046 Uiso 1 1 calc R . .
C53 C 0.9250(5) 0.3336(6) -0.0334(4) 0.0457(18) Uani 1 1 d . . .
H53A H 0.9623 0.3634 0.0088 0.055 Uiso 1 1 calc R . .
C54 C 0.9613(5) 0.3456(5) -0.0885(4) 0.0420(17) Uani 1 1 d . . .
H54A H 1.0240 0.3826 -0.0840 0.050 Uiso 1 1 calc R . .
C55 C 0.9059(5) 0.3035(5) -0.1498(4) 0.0344(14) Uani 1 1 d . . .
H55A H 0.9299 0.3126 -0.1878 0.041 Uiso 1 1 calc R . .
C56 C 0.8148(5) 0.2477(5) -0.1562(3) 0.0326(14) Uani 1 1 d . . .
H56A H 0.7771 0.2189 -0.1987 0.039 Uiso 1 1 calc R . .
O1 O 0.6122(4) 0.0322(4) 0.0101(3) 0.0198(11) Uani 0.75 1 d P . .
O2 O 0.4195(4) 0.0788(4) 0.0037(2) 0.0179(10) Uani 0.75 1 d P . .
O1B O 0.5855(13) 0.0756(14) 0.0123(8) 0.023(4) Uiso 0.25 1 d P . .
O2B O 0.4672(16) 0.1064(16) 0.0097(10) 0.038(5) Uiso 0.25 1 d P . .
O61 O 0.811(2) -0.129(2) 0.0076(13) 0.027(6) Uiso 0.15 1 d P . .
C61 C 0.901(3) -0.082(3) 0.016(2) 0.074(11) Uiso 0.25 1 d P . .
O61B O 0.827(3) -0.017(3) 0.0102(18) 0.025(8) Uiso 0.10 1 d P . .
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
O1B Hf O2B 44.6(7) . . ?
O1B Hf O2B 70.2(7) . 3_655 ?
O2B Hf O2B 86.8(8) . 3_655 ?
O1B Hf O1B 86.5(6) . 3_655 ?
O2B Hf O1B 69.6(7) . 3_655 ?
O2B Hf O1B 44.2(7) 3_655 3_655 ?
O1B Hf O2 61.1(5) . . ?
O2B Hf O2 18.9(5) . . ?
O2B Hf O2 84.3(5) 3_655 . ?
O1B Hf O2 55.7(5) 3_655 . ?
O1B Hf O2 56.1(5) . 3_655 ?
O2B Hf O2 84.2(5) . 3_655 ?
O2B Hf O2 18.9(5) 3_655 3_655 ?
O1B Hf O2 60.5(5) 3_655 3_655 ?
O2 Hf O2 87.88(18) . 3_655 ?
O1B Hf O1 18.0(4) . . ?
O2B Hf O1 60.2(6) . . ?
O2B Hf O1 56.9(6) 3_655 . ?
O1B Hf O1 84.3(4) 3_655 . ?
O2 Hf O1 74.30(19) . . ?
O2 Hf O1 40.39(18) 3_655 . ?
O1B Hf O1 85.0(5) . 3_655 ?
O2B Hf O1 56.9(6) . 3_655 ?
O2B Hf O1 60.2(6) 3_655 3_655 ?
O1B Hf O1 17.9(4) 3_655 3_655 ?
O2 Hf O1 40.42(18) . 3_655 ?
O2 Hf O1 74.14(19) 3_655 3_655 ?
O1 Hf O1 88.28(18) . 3_655 ?
O1B Hf N4 77.1(5) . . ?
O2B Hf N4 76.6(6) . . ?
O2B Hf N4 145.7(6) 3_655 . ?
O1B Hf N4 144.4(5) 3_655 . ?
O2 Hf N4 88.75(17) . . ?
O2 Hf N4 127.67(17) 3_655 . ?
O1 Hf N4 88.85(18) . . ?
O1 Hf N4 127.44(18) 3_655 . ?
O1B Hf N2 143.8(5) . . ?
O2B Hf N2 144.6(6) . . ?
O2B Hf N2 75.5(5) 3_655 . ?
O1B Hf N2 76.5(5) 3_655 . ?
O2 Hf N2 126.69(18) . . ?
O2 Hf N2 87.84(17) 3_655 . ?
O1 Hf N2 126.66(18) . . ?
O1 Hf N2 87.72(18) 3_655 . ?
N4 Hf N2 132.97(17) . . ?
O1B Hf N3 133.2(5) . . ?
O2B Hf N3 90.7(5) . . ?
O2B Hf N3 131.2(6) 3_655 . ?
O1B Hf N3 89.7(5) 3_655 . ?
O2 Hf N3 78.57(18) . . ?
O2 Hf N3 149.60(18) 3_655 . ?
O1 Hf N3 150.67(19) . . ?
O1 Hf N3 78.01(18) 3_655 . ?
N4 Hf N3 79.56(16) . . ?
N2 Hf N3 79.06(17) . . ?
O1B Hf N1 90.0(5) . . ?
O2B Hf N1 132.1(6) . . ?
O2B Hf N1 90.8(6) 3_655 . ?
O1B Hf N1 132.9(5) 3_655 . ?
O2 Hf N1 150.59(17) . . ?
O2 Hf N1 78.98(17) 3_655 . ?
O1 Hf N1 78.75(18) . . ?
O1 Hf N1 150.55(17) 3_655 . ?
N4 Hf N1 79.07(15) . . ?
N2 Hf N1 79.38(16) . . ?
N3 Hf N1 124.35(17) . . ?
C4 N1 C1 106.2(4) . . ?
C4 N1 Hf 124.1(3) . . ?
C1 N1 Hf 125.7(4) . . ?
C6 N2 C9 106.1(5) . . ?
C6 N2 Hf 122.8(4) . . ?
C9 N2 Hf 122.8(4) . . ?
C14 N3 C11 106.6(5) . . ?
C14 N3 Hf 125.1(4) . . ?
C11 N3 Hf 123.6(4) . . ?
C16 N4 C19 104.7(4) . . ?
C16 N4 Hf 126.2(4) . . ?
C19 N4 Hf 125.8(4) . . ?
N1 C1 C20 126.1(5) . . ?
N1 C1 C2 108.7(5) . . ?
C20 C1 C2 125.2(5) . . ?
C3 C2 C1 108.0(5) . . ?
C2 C3 C4 107.6(6) . . ?
N1 C4 C5 126.7(5) . . ?
N1 C4 C3 109.5(5) . . ?
C5 C4 C3 123.8(6) . . ?
C4 C5 C6 124.3(5) . . ?
C4 C5 C21 118.3(5) . . ?
C6 C5 C21 117.4(5) . . ?
N2 C6 C5 124.8(5) . . ?
N2 C6 C7 109.9(5) . . ?
C5 C6 C7 125.2(5) . . ?
C8 C7 C6 106.6(5) . . ?
C7 C8 C9 107.6(5) . . ?
N2 C9 C10 124.8(5) . . ?
N2 C9 C8 109.6(5) . . ?
C10 C9 C8 125.6(5) . . ?
C11 C10 C9 124.4(5) . . ?
C11 C10 C31 117.6(5) . . ?
C9 C10 C31 118.0(5) . . ?
C10 C11 N3 126.6(5) . . ?
C10 C11 C12 125.1(5) . . ?
N3 C11 C12 108.2(5) . . ?
C13 C12 C11 108.4(6) . . ?
C12 C13 C14 107.3(6) . . ?
N3 C14 C15 126.6(5) . . ?
N3 C14 C13 109.5(5) . . ?
C15 C14 C13 123.9(6) . . ?
C14 C15 C16 124.7(5) . . ?
C14 C15 C41 118.0(5) . . ?
C16 C15 C41 117.3(5) . . ?
N4 C16 C15 124.3(5) . . ?
N4 C16 C17 110.6(5) . . ?
C15 C16 C17 124.7(5) . . ?
C18 C17 C16 106.6(5) . . ?
C17 C18 C19 108.3(5) . . ?
C20 C19 N4 124.3(5) . . ?
C20 C19 C18 125.6(5) . . ?
N4 C19 C18 109.6(5) . . ?
C1 C20 C19 124.8(5) . . ?
C1 C20 C51 118.5(5) . . ?
C19 C20 C51 116.6(5) . . ?
C26 C21 C22 118.0(6) . . ?
C26 C21 C5 121.6(6) . . ?
C22 C21 C5 120.3(6) . . ?
C23 C22 C21 120.6(7) . . ?
C24 C23 C22 120.4(7) . . ?
C23 C24 C25 120.6(7) . . ?
C24 C25 C26 119.2(8) . . ?
C21 C26 C25 121.1(7) . . ?
C36 C31 C32 118.0(6) . . ?
C36 C31 C10 122.0(6) . . ?
C32 C31 C10 120.1(6) . . ?
C33 C32 C31 120.4(7) . . ?
C34 C33 C32 120.7(7) . . ?
C35 C34 C33 120.0(6) . . ?
C34 C35 C36 120.5(7) . . ?
C31 C36 C35 120.4(7) . . ?
C42 C41 C46 118.4(6) . . ?
C42 C41 C15 120.3(5) . . ?
C46 C41 C15 121.3(5) . . ?
C41 C42 C43 120.6(6) . . ?
C44 C43 C42 120.1(6) . . ?
C43 C44 C45 119.8(5) . . ?
C46 C45 C44 120.1(6) . . ?
C45 C46 C41 121.0(6) . . ?
C52 C51 C56 118.6(6) . . ?
C52 C51 C20 120.1(6) . . ?
C56 C51 C20 121.3(5) . . ?
C51 C52 C53 121.0(7) . . ?
C54 C53 C52 120.0(7) . . ?
C55 C54 C53 119.6(6) . . ?
C54 C55 C56 120.3(6) . . ?
C55 C56 C51 120.4(6) . . ?
O2 O1 Hf 69.7(3) 3_655 . ?
O2 O1 Hf 69.4(3) 3_655 3_655 ?
Hf O1 Hf 91.72(18) . 3_655 ?
O1 O2 Hf 70.2(3) 3_655 . ?
O1 O2 Hf 69.9(3) 3_655 3_655 ?
Hf O2 Hf 92.12(18) . 3_655 ?
O2B O1B Hf 68.4(9) . . ?
O2B O1B Hf 67.6(9) . 3_655 ?
Hf O1B Hf 93.5(6) . 3_655 ?
O1B O2B Hf 67.1(9) . . ?
O1B O2B Hf 68.2(9) . 3_655 ?
Hf O2B Hf 93.2(8) . 3_655 ?
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 O1B 2.132(16) . ?
Hf O2B 2.15(2) . ?
Hf O2B 2.15(2) 3_655 ?
Hf O1B 2.164(17) 3_655 ?
Hf O2 2.170(5) . ?
Hf O2 2.176(5) 3_655 ?
Hf O1 2.179(5) . ?
Hf O1 2.181(5) 3_655 ?
Hf N4 2.219(4) . ?
Hf N2 2.222(5) . ?
Hf N3 2.252(4) . ?
Hf N1 2.253(4) . ?
N1 C4 1.377(7) . ?
N1 C1 1.384(7) . ?
N2 C6 1.373(7) . ?
N2 C9 1.380(7) . ?
N3 C14 1.370(8) . ?
N3 C11 1.388(7) . ?
N4 C16 1.385(7) . ?
N4 C19 1.401(7) . ?
C1 C20 1.394(8) . ?
C1 C2 1.443(8) . ?
C2 C3 1.329(9) . ?
C3 C4 1.438(8) . ?
C4 C5 1.389(8) . ?
C5 C6 1.401(8) . ?
C5 C21 1.506(8) . ?
C6 C7 1.442(8) . ?
C7 C8 1.353(8) . ?
C8 C9 1.432(8) . ?
C9 C10 1.395(8) . ?
C10 C11 1.381(8) . ?
C10 C31 1.493(7) . ?
C11 C12 1.441(8) . ?
C12 C13 1.329(10) . ?
C13 C14 1.439(8) . ?
C14 C15 1.399(8) . ?
C15 C16 1.406(8) . ?
C15 C41 1.496(8) . ?
C16 C17 1.427(8) . ?
C17 C18 1.353(8) . ?
C18 C19 1.416(8) . ?
C19 C20 1.397(8) . ?
C20 C51 1.501(7) . ?
C21 C26 1.384(9) . ?
C21 C22 1.387(9) . ?
C22 C23 1.376(10) . ?
C23 C24 1.359(12) . ?
C24 C25 1.370(11) . ?
C25 C26 1.389(9) . ?
C31 C36 1.391(9) . ?
C31 C32 1.399(9) . ?
C32 C33 1.380(9) . ?
C33 C34 1.371(10) . ?
C34 C35 1.356(10) . ?
C35 C36 1.396(9) . ?
C41 C42 1.387(8) . ?
C41 C46 1.396(8) . ?
C42 C43 1.387(9) . ?
C43 C44 1.381(9) . ?
C44 C45 1.382(9) . ?
C45 C46 1.374(9) . ?
C51 C52 1.379(9) . ?
C51 C56 1.396(9) . ?
C52 C53 1.393(9) . ?
C53 C54 1.385(10) . ?
C54 C55 1.377(9) . ?
C55 C56 1.394(8) . ?
O1 O2 1.503(7) 3_655 ?
O1 Hf 2.181(5) 3_655 ?
O2 O1 1.503(7) 3_655 ?
O2 Hf 2.176(5) 3_655 ?
O1B O2B 1.63(3) . ?
O1B Hf 2.164(17) 3_655 ?
O2B Hf 2.15(2) 3_655 ?
O61 C61 1.33(5) . ?
O61 O61B 1.47(5) . ?
C61 O61B 1.29(5) . ?
