#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:46:46 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179077 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/39/4303977.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_4303977
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            'C70 H52 Hf N8 O9'
_chemical_formula_weight         1327.69
_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                 119.58(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.622(3)
_cell_length_b                   31.050(6)
_cell_length_c                   14.712(3)
_cell_measurement_temperature    100(2)
_cell_volume                     5809(3)
_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 0.870
_diffrn_measured_fraction_theta_max 0.870
_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  0.0645
_diffrn_reflns_av_sigmaI/netI    0.0699
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25788
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    1.865
_exptl_absorpt_correction_T_max  0.7301
_exptl_absorpt_correction_T_min  0.5224
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   numerical
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.743
_refine_diff_density_min         -1.140
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         11570
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0399
_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)+(0.0294P)²+6.0666P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0882
_reflns_number_gt                8999
_reflns_number_total             11570
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700840j-file003.cif
_cod_data_source_block           x1594l
_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        5809(2)
_cod_database_code               4303977
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 0.089871(11) 0.140234(5) 0.774513(13) 0.01386(6) Uani 1 1 d . . .
N1 N 0.2179(2) 0.18148(10) 0.7750(2) 0.0138(7) Uani 1 1 d . . .
N2 N 0.1703(2) 0.16647(11) 0.9377(2) 0.0154(7) Uani 1 1 d . . .
N3 N -0.0471(2) 0.16776(10) 0.7881(3) 0.0157(7) Uani 1 1 d . . .
N4 N 0.0010(2) 0.17623(10) 0.6238(3) 0.0156(7) Uani 1 1 d . . .
C1 C 0.2253(3) 0.19228(12) 0.6867(3) 0.0158(9) Uani 1 1 d . . .
C2 C 0.3298(3) 0.20677(13) 0.7178(3) 0.0173(9) Uani 1 1 d . . .
H2A H 0.3550 0.2162 0.6728 0.021 Uiso 1 1 calc R . .
C3 C 0.3855(3) 0.20450(13) 0.8228(3) 0.0201(9) Uani 1 1 d . . .
H3A H 0.4574 0.2121 0.8653 0.024 Uiso 1 1 calc R . .
C4 C 0.3170(3) 0.18864(13) 0.8590(3) 0.0158(9) Uani 1 1 d . . .
C5 C 0.3476(3) 0.18023(12) 0.9630(3) 0.0157(9) Uani 1 1 d . . .
C6 C 0.2785(3) 0.17024(13) 0.9997(3) 0.0180(9) Uani 1 1 d . . .
C7 C 0.3078(3) 0.16531(14) 1.1080(3) 0.0198(9) Uani 1 1 d . . .
H7A H 0.3772 0.1655 1.1659 0.024 Uiso 1 1 calc R . .
C8 C 0.2182(3) 0.16036(13) 1.1117(3) 0.0185(9) Uani 1 1 d . . .
H8A H 0.2130 0.1570 1.1732 0.022 Uiso 1 1 calc R . .
C9 C 0.1323(3) 0.16109(13) 1.0069(3) 0.0166(9) Uani 1 1 d . . .
C10 C 0.0269(3) 0.15975(14) 0.9796(3) 0.0169(9) Uani 1 1 d . . .
C11 C -0.0563(3) 0.16460(13) 0.8774(3) 0.0183(9) Uani 1 1 d . . .
C12 C -0.1652(3) 0.16643(14) 0.8502(3) 0.0217(10) Uani 1 1 d . . .
H12A H -0.1923 0.1641 0.8969 0.026 Uiso 1 1 calc R . .
C13 C -0.2212(3) 0.17199(14) 0.7460(3) 0.0221(10) Uani 1 1 d . . .
H13A H -0.2955 0.1750 0.7057 0.026 Uiso 1 1 calc R . .
C14 C -0.1491(3) 0.17255(13) 0.7064(3) 0.0193(9) Uani 1 1 d . . .
C15 C -0.1781(3) 0.17733(13) 0.6029(3) 0.0178(9) Uani 1 1 d . . .
C16 C -0.1075(3) 0.17995(13) 0.5641(3) 0.0178(9) Uani 1 1 d . . .
C17 C -0.1374(3) 0.18940(13) 0.4587(3) 0.0188(9) Uani 1 1 d . . .
H17A H -0.2072 0.1931 0.4028 0.023 Uiso 1 1 calc R . .
C18 C -0.0477(3) 0.19214(13) 0.4525(3) 0.0192(9) Uani 1 1 d . . .
H18A H -0.0428 0.1978 0.3915 0.023 Uiso 1 1 calc R . .
C19 C 0.0379(3) 0.18484(13) 0.5560(3) 0.0169(9) Uani 1 1 d . . .
C20 C 0.1438(3) 0.19112(13) 0.5845(3) 0.0150(9) Uani 1 1 d . . .
C21 C 0.4627(3) 0.18291(13) 1.0412(3) 0.0182(9) Uani 1 1 d . . .
C22 C 0.5030(3) 0.21293(14) 1.1210(3) 0.0207(9) Uani 1 1 d . . .
H22A H 0.4568 0.2327 1.1273 0.025 Uiso 1 1 calc R . .
C23 C 0.6096(3) 0.21465(15) 1.1918(3) 0.0244(10) Uani 1 1 d . . .
H23A H 0.6361 0.2350 1.2473 0.029 Uiso 1 1 calc R . .
C24 C 0.6778(3) 0.18651(15) 1.1814(3) 0.0263(11) Uani 1 1 d . . .
H24A H 0.7512 0.1883 1.2285 0.032 Uiso 1 1 calc R . .
C25 C 0.6395(3) 0.15618(15) 1.1035(3) 0.0265(10) Uani 1 1 d . . .
H25A H 0.6863 0.1366 1.0977 0.032 Uiso 1 1 calc R . .
C26 C 0.5314(3) 0.15406(14) 1.0325(3) 0.0230(10) Uani 1 1 d . . .
H26A H 0.5048 0.1330 0.9785 0.028 Uiso 1 1 calc R . .
C31 C -0.0001(3) 0.15343(14) 1.0639(3) 0.0182(9) Uani 1 1 d . . .
C32 C 0.0143(3) 0.11345(15) 1.1098(4) 0.0272(11) Uani 1 1 d . . .
H32A H 0.0419 0.0906 1.0876 0.033 Uiso 1 1 calc R . .
C33 C -0.0107(3) 0.10604(16) 1.1878(4) 0.0321(11) Uani 1 1 d . . .
H33A H 0.0009 0.0784 1.2193 0.039 Uiso 1 1 calc R . .
C34 C -0.0522(3) 0.13851(16) 1.2198(4) 0.0296(11) Uani 1 1 d . . .
H34A H -0.0711 0.1332 1.2720 0.035 Uiso 1 1 calc R . .
C35 C -0.0662(4) 0.17892(16) 1.1754(4) 0.0328(12) Uani 1 1 d . . .
H35A H -0.0941 0.2016 1.1977 0.039 Uiso 1 1 calc R . .
C36 C -0.0397(3) 0.18646(15) 1.0988(4) 0.0272(11) Uani 1 1 d . . .
H36A H -0.0486 0.2145 1.0695 0.033 Uiso 1 1 calc R . .
C41 C -0.2927(3) 0.18223(13) 0.5250(3) 0.0186(9) Uani 1 1 d . . .
C42 C -0.3383(3) 0.22244(15) 0.4979(4) 0.0330(12) Uani 1 1 d . . .
H42A H -0.2970 0.2475 0.5285 0.040 Uiso 1 1 calc R . .
C43 C -0.4452(3) 0.22639(17) 0.4257(4) 0.0401(13) Uani 1 1 d . . .
H43A H -0.4764 0.2542 0.4077 0.048 Uiso 1 1 calc R . .
C44 C -0.5053(3) 0.19069(16) 0.3804(3) 0.0288(11) Uani 1 1 d . . .
H44A H -0.5783 0.1937 0.3320 0.035 Uiso 1 1 calc R . .
C45 C -0.4600(3) 0.15032(16) 0.4050(4) 0.0327(12) Uani 1 1 d . . .
H45A H -0.5011 0.1255 0.3723 0.039 Uiso 1 1 calc R . .
C46 C -0.3535(3) 0.14619(15) 0.4782(4) 0.0296(11) Uani 1 1 d . . .
H46A H -0.3224 0.1184 0.4961 0.036 Uiso 1 1 calc R . .
C51 C 0.1689(3) 0.20083(14) 0.4997(3) 0.0195(9) Uani 1 1 d . . .
C52 C 0.2044(3) 0.16850(15) 0.4591(4) 0.0286(11) Uani 1 1 d . . .
H52A H 0.2127 0.1400 0.4854 0.034 Uiso 1 1 calc R . .
C53 C 0.2274(4) 0.17765(17) 0.3812(4) 0.0373(12) Uani 1 1 d . . .
H53A H 0.2521 0.1554 0.3545 0.045 Uiso 1 1 calc R . .
C54 C 0.2148(3) 0.21917(16) 0.3412(4) 0.0321(12) Uani 1 1 d . . .
H54A H 0.2302 0.2253 0.2869 0.039 Uiso 1 1 calc R . .
C55 C 0.1797(3) 0.25145(16) 0.3813(4) 0.0283(11) Uani 1 1 d . . .
H55A H 0.1708 0.2799 0.3545 0.034 Uiso 1 1 calc R . .
C56 C 0.1575(3) 0.24231(14) 0.4601(3) 0.0214(10) Uani 1 1 d . . .
H56A H 0.1342 0.2647 0.4878 0.026 Uiso 1 1 calc R . .
O61 O 0.14183(19) 0.10112(9) 0.6789(2) 0.0185(6) Uani 1 1 d . . .
O62 O 0.23310(19) 0.09758(9) 0.8498(2) 0.0179(6) Uani 1 1 d . . .
N64 N 0.5040(3) -0.02993(13) 0.7345(3) 0.0361(10) Uani 1 1 d . . .
H64A H 0.5577 -0.0402 0.7918 0.043 Uiso 1 1 calc R . .
H64B H 0.4927 -0.0387 0.6729 0.043 Uiso 1 1 calc R . .
C60 C 0.2220(3) 0.08624(13) 0.7616(3) 0.0182(9) Uani 1 1 d . . .
C61 C 0.2972(3) 0.05730(13) 0.7537(3) 0.0183(9) Uani 1 1 d . . .
C62 C 0.2824(3) 0.04375(13) 0.6567(3) 0.0185(9) Uani 1 1 d . . .
H62A H 0.2244 0.0545 0.5945 0.022 Uiso 1 1 calc R . .
C63 C 0.3504(3) 0.01506(14) 0.6500(4) 0.0252(10) Uani 1 1 d . . .
H63A H 0.3381 0.0057 0.5835 0.030 Uiso 1 1 calc R . .
C64 C 0.4381(3) -0.00050(14) 0.7412(4) 0.0264(11) Uani 1 1 d . . .
C65 C 0.4541(3) 0.01398(14) 0.8380(3) 0.0241(10) Uani 1 1 d . . .
H65A H 0.5138 0.0043 0.9003 0.029 Uiso 1 1 calc R . .
C66 C 0.3851(3) 0.04195(13) 0.8444(3) 0.0215(10) Uani 1 1 d . . .
H66A H 0.3969 0.0511 0.9109 0.026 Uiso 1 1 calc R . .
O71 O 0.05164(19) 0.08742(9) 0.8549(2) 0.0195(6) Uani 1 1 d . . .
O72 O -0.03747(19) 0.09223(9) 0.6848(2) 0.0182(6) Uani 1 1 d . . .
N74 N -0.2697(2) -0.06774(11) 0.7575(3) 0.0269(9) Uani 1 1 d . . .
H74A H -0.3111 -0.0808 0.6980 0.032 Uiso 1 1 calc R . .
H74B H -0.2668 -0.0766 0.8156 0.032 Uiso 1 1 calc R . .
C70 C -0.0214(3) 0.07312(14) 0.7683(3) 0.0197(9) Uani 1 1 d . . .
C71 C -0.0865(3) 0.03660(13) 0.7653(3) 0.0187(9) Uani 1 1 d . . .
C72 C -0.0809(3) 0.02107(14) 0.8572(3) 0.0220(10) Uani 1 1 d . . .
H72A H -0.0341 0.0342 0.9222 0.026 Uiso 1 1 calc R . .
C73 C -0.1422(3) -0.01280(14) 0.8543(3) 0.0235(10) Uani 1 1 d . . .
H73A H -0.1390 -0.0223 0.9172 0.028 Uiso 1 1 calc R . .
C74 C -0.2100(3) -0.03368(13) 0.7595(3) 0.0218(10) Uani 1 1 d . . .
C75 C -0.2132(3) -0.01889(14) 0.6677(3) 0.0222(10) Uani 1 1 d . . .
H75A H -0.2565 -0.0331 0.6032 0.027 Uiso 1 1 calc R . .
C76 C -0.1538(3) 0.01603(14) 0.6708(3) 0.0227(10) Uani 1 1 d . . .
H76A H -0.1587 0.0264 0.6078 0.027 Uiso 1 1 calc R . .
O81 O 0.4078(3) 0.09005(13) 0.4775(3) 0.0579(11) Uani 1 1 d . . .
O82 O 0.5423(3) 0.05046(13) 0.5080(3) 0.0597(11) Uani 1 1 d . . .
N80 N 0.4957(3) 0.07386(15) 0.5380(4) 0.0435(11) Uani 1 1 d . . .
C81 C 0.5437(3) 0.08451(15) 0.6481(4) 0.0295(11) Uani 1 1 d . . .
C82 C 0.4952(4) 0.11455(17) 0.6796(4) 0.0381(13) Uani 1 1 d . . .
H82A H 0.4326 0.1287 0.6303 0.046 Uiso 1 1 calc R . .
C83 C 0.5401(4) 0.12310(17) 0.7836(4) 0.0421(13) Uani 1 1 d . . .
H83A H 0.5082 0.1436 0.8071 0.051 Uiso 1 1 calc R . .
C84 C 0.6311(4) 0.10256(17) 0.8559(4) 0.0408(13) Uani 1 1 d . . .
H84A H 0.6610 0.1088 0.9283 0.049 Uiso 1 1 calc R . .
C85 C 0.6779(4) 0.07310(17) 0.8222(4) 0.0381(13) Uani 1 1 d . . .
H85A H 0.7407 0.0591 0.8717 0.046 Uiso 1 1 calc R . .
C86 C 0.6356(3) 0.06364(15) 0.7181(4) 0.0326(12) Uani 1 1 d . . .
H86A H 0.6682 0.0434 0.6947 0.039 Uiso 1 1 calc R . .
O91 O 0.1656(4) -0.00233(16) 0.8763(4) 0.0831(16) Uani 1 1 d . . .
O92 O 0.3033(4) -0.04202(15) 0.9318(3) 0.0769(15) Uani 1 1 d . . .
N90 N 0.2230(4) -0.02831(15) 0.8634(4) 0.0448(12) Uani 1 1 d . . .
C91 C 0.1873(3) -0.04317(15) 0.7556(4) 0.0281(11) Uani 1 1 d . . .
C92 C 0.0885(4) -0.03105(18) 0.6800(5) 0.0485(15) Uani 1 1 d . . .
H92A H 0.0457 -0.0124 0.6945 0.058 Uiso 1 1 calc R . .
C93 C 0.0542(6) -0.0480(3) 0.5792(6) 0.096(3) Uani 1 1 d . . .
H93A H -0.0143 -0.0417 0.5234 0.115 Uiso 1 1 calc R . .
C94 C 0.1210(11) -0.0734(3) 0.5632(7) 0.114(5) Uani 1 1 d . . .
H94A H 0.0992 -0.0841 0.4951 0.137 Uiso 1 1 calc R . .
C95 C 0.2145(8) -0.0833(2) 0.6396(7) 0.090(3) Uani 1 1 d . . .
H95A H 0.2577 -0.1019 0.6258 0.108 Uiso 1 1 calc R . .
C96 C 0.2513(4) -0.06812(16) 0.7362(5) 0.0467(15) Uani 1 1 d . . .
H96A H 0.3207 -0.0747 0.7899 0.056 Uiso 1 1 calc R . .
O90 O 0.3036(2) 0.05563(10) 1.0524(2) 0.0320(8) Uani 1 1 d . . .
H90A H 0.2716 0.0331 1.0189 0.038 Uiso 1 1 d . . .
H90B H 0.2916 0.0777 1.0137 0.038 Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O72 Hf N4 80.85(11) . . ?
O72 Hf N2 135.92(11) . . ?
N4 Hf N2 128.36(12) . . ?
O72 Hf O71 58.26(10) . . ?
N4 Hf O71 135.40(10) . . ?
N2 Hf O71 80.61(11) . . ?
O72 Hf O62 101.50(10) . . ?
N4 Hf O62 136.45(11) . . ?
N2 Hf O62 79.51(11) . . ?
O71 Hf O62 74.02(9) . . ?
O72 Hf O61 73.23(10) . . ?
N4 Hf O61 81.98(11) . . ?
N2 Hf O61 134.72(10) . . ?
O71 Hf O61 100.57(10) . . ?
O62 Hf O61 58.18(10) . . ?
O72 Hf N1 145.52(11) . . ?
N4 Hf N1 78.20(11) . . ?
N2 Hf N1 78.17(12) . . ?
O71 Hf N1 146.15(10) . . ?
O62 Hf N1 76.39(10) . . ?
O61 Hf N1 76.95(11) . . ?
O72 Hf N3 77.88(10) . . ?
N4 Hf N3 78.10(12) . . ?
N2 Hf N3 77.80(11) . . ?
O71 Hf N3 76.67(11) . . ?
O62 Hf N3 145.32(11) . . ?
O61 Hf N3 147.07(10) . . ?
N1 Hf N3 123.31(12) . . ?
O72 Hf C70 29.21(11) . . ?
N4 Hf C70 108.44(12) . . ?
N2 Hf C70 108.37(13) . . ?
O71 Hf C70 29.05(11) . . ?
O62 Hf C70 87.71(11) . . ?
O61 Hf C70 86.83(11) . . ?
N1 Hf C70 161.57(12) . . ?
N3 Hf C70 75.12(11) . . ?
O72 Hf C60 87.69(11) . . ?
N4 Hf C60 109.51(12) . . ?
N2 Hf C60 107.02(12) . . ?
O71 Hf C60 87.45(11) . . ?
O62 Hf C60 28.93(11) . . ?
O61 Hf C60 29.25(11) . . ?
N1 Hf C60 74.09(12) . . ?
N3 Hf C60 162.55(12) . . ?
C70 Hf C60 87.49(12) . . ?
C4 N1 C1 105.4(3) . . ?
C4 N1 Hf 126.5(3) . . ?
C1 N1 Hf 125.2(2) . . ?
C6 N2 C9 105.5(3) . . ?
C6 N2 Hf 124.1(3) . . ?
C9 N2 Hf 123.5(2) . . ?
C14 N3 C11 105.2(3) . . ?
C14 N3 Hf 125.5(3) . . ?
C11 N3 Hf 123.9(2) . . ?
C19 N4 C16 105.1(3) . . ?
C19 N4 Hf 124.9(2) . . ?
C16 N4 Hf 126.3(3) . . ?
C20 C1 N1 125.8(3) . . ?
C20 C1 C2 124.4(4) . . ?
N1 C1 C2 109.8(3) . . ?
C3 C2 C1 107.2(4) . . ?
C2 C3 C4 107.9(3) . . ?
N1 C4 C5 125.4(3) . . ?
N1 C4 C3 109.8(3) . . ?
C5 C4 C3 124.7(3) . . ?
C4 C5 C6 124.5(3) . . ?
C4 C5 C21 117.6(3) . . ?
C6 C5 C21 117.9(4) . . ?
N2 C6 C5 125.0(4) . . ?
N2 C6 C7 109.8(3) . . ?
C5 C6 C7 125.1(3) . . ?
C8 C7 C6 107.1(3) . . ?
C7 C8 C9 107.9(4) . . ?
C10 C9 N2 125.4(4) . . ?
C10 C9 C8 124.8(4) . . ?
N2 C9 C8 109.6(3) . . ?
C9 C10 C11 124.1(4) . . ?
C9 C10 C31 118.4(3) . . ?
C11 C10 C31 117.5(3) . . ?
N3 C11 C10 125.8(3) . . ?
N3 C11 C12 110.3(3) . . ?
C10 C11 C12 124.0(4) . . ?
C13 C12 C11 106.8(4) . . ?
C12 C13 C14 108.0(3) . . ?
C15 C14 N3 125.7(3) . . ?
C15 C14 C13 124.5(4) . . ?
N3 C14 C13 109.8(4) . . ?
C14 C15 C16 124.8(3) . . ?
C14 C15 C41 118.3(3) . . ?
C16 C15 C41 116.8(4) . . ?
N4 C16 C15 125.2(4) . . ?
N4 C16 C17 110.4(3) . . ?
C15 C16 C17 124.3(3) . . ?
C18 C17 C16 107.4(3) . . ?
C17 C18 C19 106.5(4) . . ?
N4 C19 C20 125.5(4) . . ?
N4 C19 C18 110.6(3) . . ?
C20 C19 C18 123.5(4) . . ?
C1 C20 C19 124.0(4) . . ?
C1 C20 C51 117.9(3) . . ?
C19 C20 C51 117.9(3) . . ?
C22 C21 C26 119.1(3) . . ?
C22 C21 C5 122.3(4) . . ?
C26 C21 C5 118.6(4) . . ?
C21 C22 C23 121.0(4) . . ?
C22 C23 C24 119.7(4) . . ?
C25 C24 C23 120.4(4) . . ?
C24 C25 C26 120.0(4) . . ?
C21 C26 C25 119.9(4) . . ?
C32 C31 C36 118.1(4) . . ?
C32 C31 C10 119.2(4) . . ?
C36 C31 C10 122.6(4) . . ?
C31 C32 C33 121.1(4) . . ?
C34 C33 C32 120.3(4) . . ?
C33 C34 C35 119.5(4) . . ?
C36 C35 C34 120.3(4) . . ?
C35 C36 C31 120.7(4) . . ?
C42 C41 C46 119.3(4) . . ?
C42 C41 C15 120.7(4) . . ?
C46 C41 C15 119.9(4) . . ?
C41 C42 C43 120.0(4) . . ?
C44 C43 C42 120.6(4) . . ?
C43 C44 C45 119.9(4) . . ?
C44 C45 C46 119.7(4) . . ?
C41 C46 C45 120.5(4) . . ?
C56 C51 C52 118.7(4) . . ?
C56 C51 C20 120.6(4) . . ?
C52 C51 C20 120.6(4) . . ?
C53 C52 C51 120.4(4) . . ?
C52 C53 C54 120.6(4) . . ?
C55 C54 C53 119.3(4) . . ?
C56 C55 C54 120.0(4) . . ?
C55 C56 C51 121.0(4) . . ?
C60 O61 Hf 91.9(2) . . ?
C60 O62 Hf 92.4(2) . . ?
O62 C60 O61 117.5(4) . . ?
O62 C60 C61 121.7(3) . . ?
O61 C60 C61 120.9(4) . . ?
O62 C60 Hf 58.69(19) . . ?
O61 C60 Hf 58.8(2) . . ?
C61 C60 Hf 178.2(3) . . ?
C62 C61 C66 118.4(4) . . ?
C62 C61 C60 121.3(4) . . ?
C66 C61 C60 120.3(4) . . ?
C63 C62 C61 121.0(4) . . ?
C62 C63 C64 120.4(4) . . ?
N64 C64 C65 121.3(4) . . ?
N64 C64 C63 120.3(4) . . ?
C65 C64 C63 118.4(4) . . ?
C66 C65 C64 121.0(4) . . ?
C65 C66 C61 120.8(4) . . ?
C70 O71 Hf 91.8(2) . . ?
C70 O72 Hf 92.1(2) . . ?
O71 C70 O72 117.8(4) . . ?
O71 C70 C71 120.8(4) . . ?
O72 C70 C71 121.4(4) . . ?
O71 C70 Hf 59.1(2) . . ?
O72 C70 Hf 58.7(2) . . ?
C71 C70 Hf 177.9(3) . . ?
C76 C71 C72 118.6(4) . . ?
C76 C71 C70 120.7(4) . . ?
C72 C71 C70 120.6(4) . . ?
C73 C72 C71 120.7(4) . . ?
C72 C73 C74 120.9(4) . . ?
N74 C74 C75 121.1(4) . . ?
N74 C74 C73 120.6(4) . . ?
C75 C74 C73 118.4(4) . . ?
C76 C75 C74 120.3(4) . . ?
C75 C76 C71 121.1(4) . . ?
O82 N80 O81 123.0(5) . . ?
O82 N80 C81 119.4(4) . . ?
O81 N80 C81 117.6(5) . . ?
C82 C81 C86 122.4(5) . . ?
C82 C81 N80 118.9(4) . . ?
C86 C81 N80 118.7(4) . . ?
C83 C82 C81 117.8(5) . . ?
C82 C83 C84 121.5(5) . . ?
C85 C84 C83 119.4(5) . . ?
C86 C85 C84 121.0(5) . . ?
C85 C86 C81 117.9(4) . . ?
O92 N90 O91 124.3(6) . . ?
O92 N90 C91 118.4(5) . . ?
O91 N90 C91 117.2(5) . . ?
C96 C91 C92 123.3(5) . . ?
C96 C91 N90 119.4(5) . . ?
C92 C91 N90 117.3(5) . . ?
C91 C92 C93 115.9(6) . . ?
C94 C93 C92 118.9(7) . . ?
C95 C94 C93 121.5(9) . . ?
C94 C95 C96 122.3(9) . . ?
C95 C96 C91 118.1(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 O72 2.237(3) . ?
Hf N4 2.238(3) . ?
Hf N2 2.241(3) . ?
Hf O71 2.248(3) . ?
Hf O62 2.253(3) . ?
Hf O61 2.256(3) . ?
Hf N1 2.265(3) . ?
Hf N3 2.275(3) . ?
Hf C70 2.618(4) . ?
Hf C60 2.635(4) . ?
N1 C4 1.382(4) . ?
N1 C1 1.396(5) . ?
N2 C6 1.386(4) . ?
N2 C9 1.391(5) . ?
N3 C14 1.387(5) . ?
N3 C11 1.388(5) . ?
N4 C19 1.375(5) . ?
N4 C16 1.388(4) . ?
C1 C20 1.383(5) . ?
C1 C2 1.435(5) . ?
C2 C3 1.345(6) . ?
C3 C4 1.434(5) . ?
C4 C5 1.390(6) . ?
C5 C6 1.395(5) . ?
C5 C21 1.501(5) . ?
C6 C7 1.439(6) . ?
C7 C8 1.348(5) . ?
C8 C9 1.430(5) . ?
C9 C10 1.388(5) . ?
C10 C11 1.399(5) . ?
C10 C31 1.488(6) . ?
C11 C12 1.439(5) . ?
C12 C13 1.346(6) . ?
C13 C14 1.434(5) . ?
C14 C15 1.373(6) . ?
C15 C16 1.406(6) . ?
C15 C41 1.500(5) . ?
C16 C17 1.419(6) . ?
C17 C18 1.362(5) . ?
C18 C19 1.434(5) . ?
C19 C20 1.403(5) . ?
C20 C51 1.495(6) . ?
C21 C22 1.383(6) . ?
C21 C26 1.398(6) . ?
C22 C23 1.383(5) . ?
C23 C24 1.390(6) . ?
C24 C25 1.371(6) . ?
C25 C26 1.402(5) . ?
C31 C32 1.379(6) . ?
C31 C36 1.395(6) . ?
C32 C33 1.385(6) . ?
C33 C34 1.374(6) . ?
C34 C35 1.383(6) . ?
C35 C36 1.380(6) . ?
C41 C42 1.378(6) . ?
C41 C46 1.382(6) . ?
C42 C43 1.395(5) . ?
C43 C44 1.367(6) . ?
C44 C45 1.380(6) . ?
C45 C46 1.395(5) . ?
C51 C56 1.389(6) . ?
C51 C52 1.393(6) . ?
C52 C53 1.374(6) . ?
C53 C54 1.391(7) . ?
C54 C55 1.384(6) . ?
C55 C56 1.378(6) . ?
O61 C60 1.288(4) . ?
O62 C60 1.276(5) . ?
N64 C64 1.366(5) . ?
C60 C61 1.468(5) . ?
C61 C62 1.399(6) . ?
C61 C66 1.401(5) . ?
C62 C63 1.375(5) . ?
C63 C64 1.407(6) . ?
C64 C65 1.399(6) . ?
C65 C66 1.369(5) . ?
O71 C70 1.272(5) . ?
O72 C70 1.278(5) . ?
N74 C74 1.362(5) . ?
C70 C71 1.467(5) . ?
C71 C76 1.399(6) . ?
C71 C72 1.400(6) . ?
C72 C73 1.369(6) . ?
C73 C74 1.409(6) . ?
C74 C75 1.405(6) . ?
C75 C76 1.375(6) . ?
O81 N80 1.252(5) . ?
O82 N80 1.217(6) . ?
N80 C81 1.451(6) . ?
C81 C82 1.384(7) . ?
C81 C86 1.386(6) . ?
C82 C83 1.360(7) . ?
C83 C84 1.383(7) . ?
C84 C85 1.374(7) . ?
C85 C86 1.370(7) . ?
O91 N90 1.244(6) . ?
O92 N90 1.185(6) . ?
N90 C91 1.478(6) . ?
C91 C96 1.350(7) . ?
C91 C92 1.371(6) . ?
C92 C93 1.411(11) . ?
C93 C94 1.364(13) . ?
C94 C95 1.307(12) . ?
C95 C96 1.332(9) . ?
