#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:23:19 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179325 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/22/4322205.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_4322205
loop_
_publ_author_name
'Joseph L. Thorman'
'Ilia A. Guzei'
'Victor G. Young'
'L. Keith Woo'
_publ_contact_author_address
;
   Department of Chemistry
   Iowa State University of Science and Technology
   Ames, Iowa, 50011
   USA
;
_publ_contact_author_email       iguzei@iastate.edu
_publ_contact_author_fax         +515-294-5717
_publ_contact_author_name
;
Ilia A. Guzei
;
_publ_contact_author_phone       +515-294-6419
_publ_section_title
;
 Synthesis, Structure, and Reactivity of Zirconium and Hafnium Imido
 Metalloporphyrins
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3814
_journal_page_last               3824
_journal_paper_doi               10.1021/ic981399j
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C74 H75 Hf N7'
_chemical_formula_weight         1333.03
_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                 91.7960(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.8756(8)
_cell_length_b                   16.7514(9)
_cell_length_c                   26.1874(15)
_cell_measurement_temperature    173(2)
_cell_volume                     6522.4(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'Bruker CCD-1000'
_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  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            40118
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    1.646
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2760
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.414
_refine_diff_density_min         -1.744
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         15118
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0316
_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)+(0.0535P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0850
_reflns_number_gt                12709
_reflns_number_total             15118
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic981399j_5.cif
_cod_data_source_block           woo02
_cod_database_code               4322205
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 0.299339(7) 0.510053(6) 0.344802(4) 0.02214(4) Uani 1 1 d . . .
N1 N 0.21411(14) 0.41057(12) 0.37489(8) 0.0244(4) Uani 1 1 d . . .
N2 N 0.17738(14) 0.57789(11) 0.35927(8) 0.0260(4) Uani 1 1 d . . .
N3 N 0.35951(15) 0.61412(12) 0.38713(8) 0.0266(4) Uani 1 1 d . . .
N4 N 0.40004(15) 0.44717(12) 0.39364(8) 0.0273(4) Uani 1 1 d . . .
N5 N 0.27209(15) 0.46095(12) 0.27000(8) 0.0261(4) Uani 1 1 d . . .
N6 N 0.37376(15) 0.55585(12) 0.28525(8) 0.0270(4) Uani 1 1 d . . .
N7 N 0.37841(19) 0.50044(13) 0.20303(9) 0.0350(5) Uani 1 1 d . . .
C1 C 0.24180(18) 0.33517(14) 0.39032(9) 0.0272(5) Uani 1 1 d . . .
C2 C 0.1654(2) 0.28301(15) 0.39177(10) 0.0332(6) Uani 1 1 d . . .
H2A H 0.1662 0.2285 0.4017 0.040 Uiso 1 1 calc R . .
C3 C 0.0922(2) 0.32526(15) 0.37650(11) 0.0329(6) Uani 1 1 d . . .
H3A H 0.0322 0.3060 0.3733 0.039 Uiso 1 1 calc R . .
C4 C 0.12234(18) 0.40531(15) 0.36594(10) 0.0276(5) Uani 1 1 d . . .
C5 C 0.06524(18) 0.46825(16) 0.35134(10) 0.0291(5) Uani 1 1 d . . .
C6 C 0.09023(18) 0.54909(15) 0.35008(10) 0.0283(5) Uani 1 1 d . . .
C7 C 0.03050(19) 0.61470(16) 0.34190(12) 0.0353(6) Uani 1 1 d . . .
H7A H -0.0322 0.6112 0.3342 0.042 Uiso 1 1 calc R . .
C8 C 0.07869(19) 0.68260(16) 0.34705(11) 0.0355(6) Uani 1 1 d . . .
H8A H 0.0561 0.7354 0.3435 0.043 Uiso 1 1 calc R . .
C9 C 0.16975(18) 0.66076(14) 0.35874(10) 0.0284(5) Uani 1 1 d . . .
C10 C 0.23966(18) 0.71375(14) 0.37125(10) 0.0269(5) Uani 1 1 d . . .
C11 C 0.32704(18) 0.69134(14) 0.38651(10) 0.0285(5) Uani 1 1 d . . .
C12 C 0.3946(2) 0.74512(16) 0.40651(12) 0.0368(6) Uani 1 1 d . . .
H12A H 0.3883 0.8011 0.4107 0.044 Uiso 1 1 calc R . .
C13 C 0.4685(2) 0.70167(16) 0.41823(12) 0.0383(7) Uani 1 1 d . . .
H13A H 0.5237 0.7212 0.4324 0.046 Uiso 1 1 calc R . .
C14 C 0.44807(18) 0.61979(15) 0.40520(10) 0.0292(5) Uani 1 1 d . . .
C15 C 0.50861(18) 0.55700(15) 0.41083(10) 0.0297(5) Uani 1 1 d . . .
C16 C 0.48581(18) 0.47593(15) 0.40615(10) 0.0292(5) Uani 1 1 d . . .
C17 C 0.5442(2) 0.41089(16) 0.41995(11) 0.0356(6) Uani 1 1 d . . .
H17A H 0.6066 0.4145 0.4284 0.043 Uiso 1 1 calc R . .
C18 C 0.49436(19) 0.34379(16) 0.41877(11) 0.0355(6) Uani 1 1 d . . .
H18A H 0.5152 0.2917 0.4272 0.043 Uiso 1 1 calc R . .
C19 C 0.40421(19) 0.36477(15) 0.40262(10) 0.0291(5) Uani 1 1 d . . .
C20 C 0.33112(19) 0.31317(14) 0.40142(10) 0.0288(5) Uani 1 1 d . . .
C21 C -0.03094(18) 0.44751(15) 0.33916(10) 0.0304(6) Uani 1 1 d . . .
C22 C -0.0522(2) 0.39946(17) 0.29705(11) 0.0365(6) Uani 1 1 d . . .
H22A H -0.0060 0.3829 0.2752 0.044 Uiso 1 1 calc R . .
C23 C -0.1401(2) 0.37570(18) 0.28677(12) 0.0410(7) Uani 1 1 d . . .
H23A H -0.1530 0.3420 0.2583 0.049 Uiso 1 1 calc R . .
C24 C -0.2098(2) 0.40021(18) 0.31727(12) 0.0397(7) Uani 1 1 d . . .
C25 C -0.1884(2) 0.4489(2) 0.35883(13) 0.0457(8) Uani 1 1 d . . .
H25A H -0.2348 0.4667 0.3801 0.055 Uiso 1 1 calc R . .
C26 C -0.1001(2) 0.47194(18) 0.36978(12) 0.0405(7) Uani 1 1 d . . .
H26A H -0.0870 0.5048 0.3986 0.049 Uiso 1 1 calc R . .
C27 C -0.3054(2) 0.3732(2) 0.30667(15) 0.0569(9) Uani 1 1 d . . .
H27A H -0.3079 0.3398 0.2759 0.085 Uiso 1 1 calc R . .
H27B H -0.3442 0.4199 0.3014 0.085 Uiso 1 1 calc R . .
H27C H -0.3262 0.3423 0.3358 0.085 Uiso 1 1 calc R . .
C28 C 0.21972(18) 0.80143(14) 0.37113(10) 0.0277(5) Uani 1 1 d . . .
C29 C 0.1611(2) 0.83431(16) 0.40496(12) 0.0390(7) Uani 1 1 d . . .
H29A H 0.1322 0.8008 0.4287 0.047 Uiso 1 1 calc R . .
C30 C 0.1439(2) 0.91586(16) 0.40488(13) 0.0421(7) Uani 1 1 d . . .
H30A H 0.1032 0.9374 0.4285 0.051 Uiso 1 1 calc R . .
C31 C 0.1849(2) 0.96590(16) 0.37101(12) 0.0377(7) Uani 1 1 d . . .
C32 C 0.2443(2) 0.93353(17) 0.33780(11) 0.0405(7) Uani 1 1 d . . .
H32A H 0.2737 0.9674 0.3145 0.049 Uiso 1 1 calc R . .
C33 C 0.2624(2) 0.85223(16) 0.33751(10) 0.0362(6) Uani 1 1 d . . .
H33A H 0.3041 0.8312 0.3143 0.043 Uiso 1 1 calc R . .
C34 C 0.1654(2) 1.05500(17) 0.37109(16) 0.0551(9) Uani 1 1 d . . .
H34A H 0.2008 1.0813 0.3450 0.083 Uiso 1 1 calc R . .
H34B H 0.1817 1.0773 0.4047 0.083 Uiso 1 1 calc R . .
H34C H 0.1012 1.0639 0.3636 0.083 Uiso 1 1 calc R . .
C35 C 0.60387(19) 0.57956(15) 0.42460(11) 0.0321(6) Uani 1 1 d . . .
C36 C 0.6522(2) 0.62469(18) 0.39052(12) 0.0420(7) Uani 1 1 d . . .
H36A H 0.6257 0.6376 0.3581 0.050 Uiso 1 1 calc R . .
C37 C 0.7383(2) 0.6513(2) 0.40287(14) 0.0517(8) Uani 1 1 d . . .
H37A H 0.7701 0.6820 0.3788 0.062 Uiso 1 1 calc R . .
C38 C 0.7788(2) 0.6335(2) 0.45019(14) 0.0474(8) Uani 1 1 d . . .
C39 C 0.7302(2) 0.58781(19) 0.48397(12) 0.0445(8) Uani 1 1 d . . .
H39A H 0.7566 0.5745 0.5164 0.053 Uiso 1 1 calc R . .
C40 C 0.6448(2) 0.56142(17) 0.47163(11) 0.0369(6) Uani 1 1 d . . .
H40A H 0.6133 0.5303 0.4956 0.044 Uiso 1 1 calc R . .
C41 C 0.8719(2) 0.6639(3) 0.46363(17) 0.0747(13) Uani 1 1 d . . .
H41A H 0.8897 0.6461 0.4981 0.112 Uiso 1 1 calc R . .
H41B H 0.8720 0.7223 0.4624 0.112 Uiso 1 1 calc R . .
H41C H 0.9144 0.6429 0.4391 0.112 Uiso 1 1 calc R . .
C42 C 0.34968(19) 0.22733(15) 0.41563(10) 0.0307(6) Uani 1 1 d . . .
C43 C 0.3208(2) 0.19647(17) 0.46160(11) 0.0435(8) Uani 1 1 d . . .
H43A H 0.2891 0.2296 0.4844 0.052 Uiso 1 1 calc R . .
C44 C 0.3382(3) 0.11740(18) 0.47427(12) 0.0486(8) Uani 1 1 d . . .
H44A H 0.3179 0.0972 0.5058 0.058 Uiso 1 1 calc R . .
C45 C 0.3840(2) 0.06734(16) 0.44253(12) 0.0402(7) Uani 1 1 d . . .
C46 C 0.4137(2) 0.09848(16) 0.39709(11) 0.0400(7) Uani 1 1 d . . .
H46A H 0.4463 0.0655 0.3747 0.048 Uiso 1 1 calc R . .
C47 C 0.3964(2) 0.17774(16) 0.38395(11) 0.0360(6) Uani 1 1 d . . .
H47A H 0.4173 0.1980 0.3526 0.043 Uiso 1 1 calc R . .
C48 C 0.3981(3) -0.02002(17) 0.45632(15) 0.0529(9) Uani 1 1 d . . .
H48A H 0.4310 -0.0466 0.4293 0.079 Uiso 1 1 calc R . .
H48B H 0.3396 -0.0460 0.4599 0.079 Uiso 1 1 calc R . .
H48C H 0.4329 -0.0238 0.4886 0.079 Uiso 1 1 calc R . .
C49 C 0.34307(19) 0.50410(14) 0.24699(10) 0.0261(5) Uani 1 1 d . . .
C50 C 0.20090(18) 0.43113(15) 0.23723(9) 0.0286(5) Uani 1 1 d . . .
C51 C 0.18750(19) 0.34757(16) 0.23203(10) 0.0314(6) Uani 1 1 d . . .
C52 C 0.1243(2) 0.32024(18) 0.19574(11) 0.0406(7) Uani 1 1 d . . .
H52A H 0.1153 0.2644 0.1918 0.049 Uiso 1 1 calc R . .
C53 C 0.0747(2) 0.3724(2) 0.16545(12) 0.0479(8) Uani 1 1 d . . .
H53A H 0.0347 0.3525 0.1395 0.058 Uiso 1 1 calc R . .
C54 C 0.0833(2) 0.45362(19) 0.17305(11) 0.0436(7) Uani 1 1 d . . .
H54A H 0.0469 0.4892 0.1532 0.052 Uiso 1 1 calc R . .
C55 C 0.1449(2) 0.48458(17) 0.20952(11) 0.0360(6) Uani 1 1 d . . .
C56 C 0.2425(2) 0.28867(16) 0.26421(11) 0.0360(6) Uani 1 1 d . . .
H56A H 0.2477 0.3113 0.2995 0.043 Uiso 1 1 calc R . .
C57 C 0.3372(2) 0.2780(2) 0.24588(14) 0.0555(9) Uani 1 1 d . . .
H57A H 0.3662 0.3303 0.2431 0.083 Uiso 1 1 calc R . .
H57B H 0.3351 0.2520 0.2123 0.083 Uiso 1 1 calc R . .
H57C H 0.3716 0.2447 0.2703 0.083 Uiso 1 1 calc R . .
C58 C 0.1980(3) 0.20692(19) 0.26857(14) 0.0583(10) Uani 1 1 d . . .
H58A H 0.1369 0.2134 0.2810 0.087 Uiso 1 1 calc R . .
H58B H 0.2333 0.1736 0.2926 0.087 Uiso 1 1 calc R . .
H58C H 0.1951 0.1812 0.2349 0.087 Uiso 1 1 calc R . .
C59 C 0.1457(2) 0.57502(17) 0.21760(12) 0.0433(7) Uani 1 1 d . . .
H59A H 0.1748 0.5858 0.2518 0.052 Uiso 1 1 calc R . .
C60 C 0.1977(3) 0.6209(2) 0.17820(15) 0.0572(10) Uani 1 1 d . . .
H60A H 0.2594 0.6007 0.1776 0.086 Uiso 1 1 calc R . .
H60B H 0.1985 0.6777 0.1871 0.086 Uiso 1 1 calc R . .
H60C H 0.1686 0.6139 0.1444 0.086 Uiso 1 1 calc R . .
C61 C 0.0497(3) 0.6087(2) 0.21807(14) 0.0570(9) Uani 1 1 d . . .
H61A H 0.0522 0.6666 0.2232 0.086 Uiso 1 1 calc R . .
H61B H 0.0171 0.5840 0.2459 0.086 Uiso 1 1 calc R . .
H61C H 0.0186 0.5969 0.1854 0.086 Uiso 1 1 calc R . .
C62 C 0.45023(19) 0.60932(16) 0.27687(10) 0.0326(6) Uani 1 1 d . . .
H62A H 0.4614 0.6391 0.3095 0.039 Uiso 1 1 calc R . .
C63 C 0.5372(2) 0.5644(2) 0.26602(13) 0.0453(7) Uani 1 1 d . . .
H63A H 0.5492 0.5250 0.2930 0.068 Uiso 1 1 calc R . .
H63B H 0.5873 0.6023 0.2651 0.068 Uiso 1 1 calc R . .
H63C H 0.5308 0.5371 0.2330 0.068 Uiso 1 1 calc R . .
C64 C 0.4272(2) 0.67212(18) 0.23571(12) 0.0461(8) Uani 1 1 d . . .
H64A H 0.3713 0.6994 0.2441 0.069 Uiso 1 1 calc R . .
H64B H 0.4196 0.6458 0.2024 0.069 Uiso 1 1 calc R . .
H64C H 0.4761 0.7112 0.2343 0.069 Uiso 1 1 calc R . .
C65 C 0.3613(2) 0.4365(2) 0.16573(12) 0.0472(8) Uani 1 1 d . . .
H65A H 0.3159 0.3985 0.1791 0.057 Uiso 1 1 calc R . .
C66 C 0.3271(4) 0.4711(3) 0.11546(14) 0.0813(14) Uani 1 1 d . . .
H66A H 0.2697 0.4983 0.1204 0.122 Uiso 1 1 calc R . .
H66B H 0.3183 0.4280 0.0905 0.122 Uiso 1 1 calc R . .
H66C H 0.3710 0.5094 0.1029 0.122 Uiso 1 1 calc R . .
C67 C 0.4512(3) 0.3929(2) 0.15926(17) 0.0727(13) Uani 1 1 d . . .
H67A H 0.4718 0.3706 0.1922 0.109 Uiso 1 1 calc R . .
H67B H 0.4962 0.4307 0.1472 0.109 Uiso 1 1 calc R . .
H67C H 0.4430 0.3497 0.1343 0.109 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'
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
N6 Hf N5 63.21(8) . . ?
N6 Hf N2 113.66(8) . . ?
N5 Hf N2 102.89(8) . . ?
N6 Hf N4 104.02(8) . . ?
N5 Hf N4 116.76(8) . . ?
N2 Hf N4 134.46(8) . . ?
N6 Hf N3 82.56(8) . . ?
N5 Hf N3 144.09(8) . . ?
N2 Hf N3 80.23(8) . . ?
N4 Hf N3 80.27(7) . . ?
N6 Hf N1 148.38(8) . . ?
N5 Hf N1 86.77(8) . . ?
N2 Hf N1 81.05(8) . . ?
N4 Hf N1 79.82(8) . . ?
N3 Hf N1 128.63(7) . . ?
N6 Hf C49 31.13(8) . . ?
N5 Hf C49 32.33(8) . . ?
N2 Hf C49 114.55(8) . . ?
N4 Hf C49 110.95(8) . . ?
N3 Hf C49 113.54(8) . . ?
N1 Hf C49 117.77(7) . . ?
C4 N1 C1 106.0(2) . . ?
C4 N1 Hf 123.54(16) . . ?
C1 N1 Hf 127.71(17) . . ?
C9 N2 C6 105.5(2) . . ?
C9 N2 Hf 125.79(17) . . ?
C6 N2 Hf 124.19(16) . . ?
C11 N3 C14 105.5(2) . . ?
C11 N3 Hf 126.14(17) . . ?
C14 N3 Hf 125.62(16) . . ?
C16 N4 C19 105.4(2) . . ?
C16 N4 Hf 124.84(16) . . ?
C19 N4 Hf 126.38(17) . . ?
C49 N5 C50 117.8(2) . . ?
C49 N5 Hf 94.01(15) . . ?
C50 N5 Hf 142.54(17) . . ?
C49 N6 C62 120.7(2) . . ?
C49 N6 Hf 98.01(15) . . ?
C62 N6 Hf 140.07(17) . . ?
C49 N7 C65 124.5(2) . . ?
N1 C1 C20 124.9(2) . . ?
N1 C1 C2 109.5(2) . . ?
C20 C1 C2 125.5(2) . . ?
C3 C2 C1 107.8(2) . . ?
C2 C3 C4 106.9(2) . . ?
N1 C4 C5 125.9(2) . . ?
N1 C4 C3 109.8(2) . . ?
C5 C4 C3 124.2(3) . . ?
C4 C5 C6 125.0(2) . . ?
C4 C5 C21 116.8(2) . . ?
C6 C5 C21 118.1(2) . . ?
N2 C6 C5 125.0(2) . . ?
N2 C6 C7 109.3(2) . . ?
C5 C6 C7 125.6(2) . . ?
C8 C7 C6 108.0(3) . . ?
C7 C8 C9 107.7(2) . . ?
N2 C9 C10 124.8(2) . . ?
N2 C9 C8 109.5(2) . . ?
C10 C9 C8 125.6(2) . . ?
C9 C10 C11 125.0(2) . . ?
C9 C10 C28 118.4(2) . . ?
C11 C10 C28 116.5(2) . . ?
N3 C11 C10 125.2(2) . . ?
N3 C11 C12 110.0(2) . . ?
C10 C11 C12 124.7(2) . . ?
C13 C12 C11 107.5(2) . . ?
C12 C13 C14 107.2(2) . . ?
N3 C14 C15 126.1(2) . . ?
N3 C14 C13 109.6(2) . . ?
C15 C14 C13 124.3(3) . . ?
C14 C15 C16 124.7(2) . . ?
C14 C15 C35 116.1(2) . . ?
C16 C15 C35 119.3(2) . . ?
N4 C16 C15 124.9(2) . . ?
N4 C16 C17 109.8(2) . . ?
C15 C16 C17 124.8(3) . . ?
C18 C17 C16 107.5(3) . . ?
C17 C18 C19 108.1(2) . . ?
C20 C19 N4 125.4(2) . . ?
C20 C19 C18 125.3(2) . . ?
N4 C19 C18 109.0(2) . . ?
C19 C20 C1 125.3(2) . . ?
C19 C20 C42 116.8(2) . . ?
C1 C20 C42 117.8(2) . . ?
C26 C21 C22 118.3(3) . . ?
C26 C21 C5 122.0(2) . . ?
C22 C21 C5 119.6(2) . . ?
C23 C22 C21 120.6(3) . . ?
C22 C23 C24 121.3(3) . . ?
C25 C24 C23 117.8(3) . . ?
C25 C24 C27 120.8(3) . . ?
C23 C24 C27 121.4(3) . . ?
C24 C25 C26 121.1(3) . . ?
C21 C26 C25 120.8(3) . . ?
C29 C28 C33 118.2(2) . . ?
C29 C28 C10 121.3(2) . . ?
C33 C28 C10 120.4(2) . . ?
C28 C29 C30 120.9(3) . . ?
C31 C30 C29 120.9(3) . . ?
C32 C31 C30 118.4(3) . . ?
C32 C31 C34 121.1(3) . . ?
C30 C31 C34 120.5(3) . . ?
C31 C32 C33 121.4(3) . . ?
C32 C33 C28 120.3(3) . . ?
C36 C35 C40 117.9(3) . . ?
C36 C35 C15 119.2(3) . . ?
C40 C35 C15 122.8(3) . . ?
C37 C36 C35 121.3(3) . . ?
C36 C37 C38 120.6(3) . . ?
C39 C38 C37 117.7(3) . . ?
C39 C38 C41 122.0(3) . . ?
C37 C38 C41 120.3(4) . . ?
C40 C39 C38 121.6(3) . . ?
C39 C40 C35 120.9(3) . . ?
C47 C42 C43 118.2(2) . . ?
C47 C42 C20 121.2(2) . . ?
C43 C42 C20 120.6(2) . . ?
C44 C43 C42 120.1(3) . . ?
C45 C44 C43 122.0(3) . . ?
C44 C45 C46 117.9(3) . . ?
C44 C45 C48 120.7(3) . . ?
C46 C45 C48 121.4(3) . . ?
C45 C46 C47 120.6(3) . . ?
C42 C47 C46 121.2(3) . . ?
N7 C49 N6 122.8(2) . . ?
N7 C49 N5 133.2(2) . . ?
N6 C49 N5 104.0(2) . . ?
N7 C49 Hf 169.9(2) . . ?
N6 C49 Hf 50.86(12) . . ?
N5 C49 Hf 53.66(12) . . ?
C55 C50 C51 119.9(2) . . ?
C55 C50 N5 120.1(2) . . ?
C51 C50 N5 120.0(2) . . ?
C52 C51 C50 118.6(3) . . ?
C52 C51 C56 120.3(2) . . ?
C50 C51 C56 121.0(2) . . ?
C53 C52 C51 121.5(3) . . ?
C52 C53 C54 119.7(3) . . ?
C53 C54 C55 121.3(3) . . ?
C54 C55 C50 118.6(3) . . ?
C54 C55 C59 117.5(3) . . ?
C50 C55 C59 123.8(3) . . ?
C57 C56 C51 113.0(2) . . ?
C57 C56 C58 109.1(3) . . ?
C51 C56 C58 113.4(3) . . ?
C60 C59 C55 114.1(3) . . ?
C60 C59 C61 108.3(3) . . ?
C55 C59 C61 111.2(3) . . ?
N6 C62 C63 113.0(2) . . ?
N6 C62 C64 111.4(2) . . ?
C63 C62 C64 112.2(3) . . ?
N7 C65 C66 110.3(3) . . ?
N7 C65 C67 106.7(3) . . ?
C66 C65 C67 110.9(3) . . ?
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 N6 2.087(2) . ?
Hf N5 2.151(2) . ?
Hf N2 2.184(2) . ?
Hf N4 2.207(2) . ?
Hf N3 2.238(2) . ?
Hf N1 2.251(2) . ?
Hf C49 2.664(3) . ?
N1 C4 1.381(3) . ?
N1 C1 1.385(3) . ?
N2 C9 1.393(3) . ?
N2 C6 1.397(3) . ?
N3 C11 1.381(3) . ?
N3 C14 1.389(3) . ?
N4 C16 1.393(3) . ?
N4 C19 1.401(3) . ?
N5 C49 1.428(3) . ?
N5 C50 1.432(3) . ?
N6 C49 1.391(3) . ?
N6 C62 1.470(3) . ?
N7 C49 1.282(4) . ?
N7 C65 1.466(4) . ?
C1 C20 1.400(4) . ?
C1 C2 1.435(4) . ?
C2 C3 1.349(4) . ?
C3 C4 1.444(3) . ?
C4 C5 1.400(4) . ?
C5 C6 1.405(4) . ?
C5 C21 1.497(4) . ?
C6 C7 1.425(3) . ?
C7 C8 1.349(4) . ?
C8 C9 1.427(4) . ?
C9 C10 1.398(4) . ?
C10 C11 1.399(4) . ?
C10 C28 1.498(3) . ?
C11 C12 1.436(4) . ?
C12 C13 1.345(4) . ?
C13 C14 1.443(4) . ?
C14 C15 1.390(4) . ?
C15 C16 1.404(4) . ?
C15 C35 1.500(4) . ?
C16 C17 1.432(4) . ?
C17 C18 1.346(4) . ?
C18 C19 1.437(4) . ?
C19 C20 1.389(4) . ?
C20 C42 1.509(3) . ?
C21 C26 1.386(4) . ?
C21 C22 1.393(4) . ?
C22 C23 1.384(4) . ?
C23 C24 1.391(4) . ?
C24 C25 1.389(4) . ?
C24 C27 1.510(4) . ?
C25 C26 1.389(4) . ?
C28 C29 1.377(4) . ?
C28 C33 1.392(4) . ?
C29 C30 1.390(4) . ?
C30 C31 1.377(4) . ?
C31 C32 1.371(4) . ?
C31 C34 1.520(4) . ?
C32 C33 1.388(4) . ?
C35 C36 1.387(4) . ?
C35 C40 1.390(4) . ?
C36 C37 1.385(4) . ?
C37 C38 1.393(5) . ?
C38 C39 1.390(5) . ?
C38 C41 1.505(4) . ?
C39 C40 1.374(4) . ?
C42 C47 1.378(4) . ?
C42 C43 1.391(4) . ?
C43 C44 1.388(4) . ?
C44 C45 1.376(4) . ?
C45 C46 1.385(4) . ?
C45 C48 1.520(4) . ?
C46 C47 1.394(4) . ?
C50 C55 1.409(4) . ?
C50 C51 1.420(4) . ?
C51 C52 1.393(4) . ?
C51 C56 1.519(4) . ?
C52 C53 1.379(4) . ?
C53 C54 1.381(4) . ?
C54 C55 1.402(4) . ?
C55 C59 1.530(4) . ?
C56 C57 1.513(4) . ?
C56 C58 1.527(4) . ?
C59 C60 1.517(5) . ?
C59 C61 1.535(5) . ?
C62 C63 1.531(4) . ?
C62 C64 1.537(4) . ?
C65 C66 1.512(5) . ?
C65 C67 1.538(5) . ?
