#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:41:36 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179123 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/85/4308532.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_4308532
loop_
_publ_author_name
'Yan Z. Voloshin'
'Oleg A. Varzatskii'
'Sergey V. Korobko'
'Viktor Y. Chernii'
'Sergey V. Volkov'
'Larisa A. Tomachynski'
'Vasilii I. Pehn'o'
'Mikhail Yu. Antipin'
'Zoya A. Starikova'
_publ_section_title
;
Ditopic Macropolycyclic Complexes: Synthesis of Hybrid
Phthalocyaninoclathrochelates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              822
_journal_page_last               824
_journal_paper_doi               10.1021/ic048189t
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C72 H67 B Fe Hf N14 O6'
_chemical_formula_weight         1469.55
_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                 108.02(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.568(7)
_cell_length_b                   12.213(3)
_cell_length_c                   26.971(8)
_cell_measurement_temperature    383(2)
_cell_volume                     6443(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      383(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0180
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17032
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    1.902
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2992
_refine_diff_density_max         2.557
_refine_diff_density_min         -1.004
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.726
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     856
_refine_ls_number_reflns         17032
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.726
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.545
_refine_ls_shift/su_mean         0.040
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0451P)²+35.5278P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0770
_refine_ls_wR_factor_ref         0.0838
_reflns_number_gt                14698
_reflns_number_total             17032
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048189tsi20041222_101435.cif
_cod_data_source_block           sre
_cod_database_code               4308532
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
Hf1 Hf 0.176411(6) 0.477477(9) 0.082772(4) 0.02172(4) Uani 1 1 d . . .
Fe1 Fe 0.293892(18) 0.54018(3) 0.217679(13) 0.01833(7) Uani 1 1 d . . .
B1 B 0.38678(15) 0.5912(3) 0.32619(11) 0.0236(6) Uani 1 1 d . . .
O1 O 0.42769(9) 0.54214(15) 0.29433(7) 0.0231(4) Uani 1 1 d . . .
O2 O 0.24634(10) 0.37542(15) 0.13657(7) 0.0245(4) Uani 1 1 d . . .
O3 O 0.33300(9) 0.51088(16) 0.32986(7) 0.0240(4) Uani 1 1 d . . .
O4 O 0.15198(9) 0.52620(15) 0.14875(7) 0.0224(4) Uani 1 1 d . . .
O5 O 0.35241(10) 0.69526(16) 0.30072(7) 0.0240(4) Uani 1 1 d . . .
O6 O 0.25223(10) 0.59582(15) 0.10654(7) 0.0231(4) Uani 1 1 d . . .
N1 N 0.38634(11) 0.49836(19) 0.24839(8) 0.0215(4) Uani 1 1 d . . .
N2 N 0.29793(11) 0.41268(17) 0.17748(8) 0.0207(4) Uani 1 1 d . . .
N3 N 0.28252(11) 0.49994(18) 0.28281(8) 0.0213(4) Uani 1 1 d . . .
N4 N 0.19636(11) 0.51972(17) 0.19815(8) 0.0202(4) Uani 1 1 d . . .
N5 N 0.31942(11) 0.67997(18) 0.24844(8) 0.0205(4) Uani 1 1 d . . .
N6 N 0.28076(11) 0.62898(18) 0.15685(8) 0.0198(4) Uani 1 1 d . . .
N7 N 0.07682(14) 0.7072(2) 0.02459(9) 0.0336(6) Uani 1 1 d . . .
N8 N 0.06589(12) 0.52528(19) 0.05715(9) 0.0266(5) Uani 1 1 d . . .
N9 N 0.01723(12) 0.3740(2) 0.09238(9) 0.0265(5) Uani 1 1 d . . .
N10 N 0.12037(11) 0.31811(18) 0.07396(8) 0.0226(4) Uani 1 1 d . . .
N11 N 0.20330(12) 0.19555(18) 0.05545(8) 0.0238(4) Uani 1 1 d . . .
N12 N 0.22116(12) 0.38130(19) 0.03020(8) 0.0246(4) Uani 1 1 d . . .
N13 N 0.25988(14) 0.5265(2) -0.01472(9) 0.0314(5) Uani 1 1 d . . .
N14 N 0.16496(13) 0.5870(2) 0.01378(9) 0.0291(5) Uani 1 1 d . . .
C1 C 0.40790(13) 0.4095(2) 0.23192(10) 0.0233(5) Uani 1 1 d . . .
C2 C 0.35648(14) 0.3621(2) 0.18773(10) 0.0235(5) Uani 1 1 d . . .
C3 C 0.22152(13) 0.4781(2) 0.28462(10) 0.0220(5) Uani 1 1 d . . .
C4 C 0.17110(13) 0.4846(2) 0.23393(10) 0.0211(5) Uani 1 1 d . . .
C5 C 0.31368(13) 0.7647(2) 0.21812(10) 0.0217(5) Uani 1 1 d . . .
C6 C 0.28816(13) 0.7347(2) 0.16379(10) 0.0215(5) Uani 1 1 d . . .
C7 C 0.47535(14) 0.3566(3) 0.25699(12) 0.0302(6) Uani 1 1 d . . .
H7B H 0.4747 0.3208 0.2890 0.036 Uiso 1 1 calc R . .
H7C H 0.5108 0.4121 0.2659 0.036 Uiso 1 1 calc R . .
C8 C 0.49161(16) 0.2721(3) 0.22048(14) 0.0364(7) Uani 1 1 d . . .
H8A H 0.5046 0.3097 0.1933 0.044 Uiso 1 1 calc R . .
H8B H 0.5300 0.2274 0.2400 0.044 Uiso 1 1 calc R . .
C9 C 0.42988(16) 0.1982(3) 0.19562(13) 0.0355(7) Uani 1 1 d . . .
H9B H 0.4430 0.1410 0.1757 0.043 Uiso 1 1 calc R . .
H9C H 0.4154 0.1637 0.2228 0.043 Uiso 1 1 calc R . .
C10 C 0.37048(16) 0.2638(2) 0.15984(12) 0.0315(6) Uani 1 1 d . . .
H10A H 0.3817 0.2866 0.1290 0.038 Uiso 1 1 calc R . .
H10B H 0.3299 0.2182 0.1488 0.038 Uiso 1 1 calc R . .
C11 C 0.20335(15) 0.4577(3) 0.33331(11) 0.0296(6) Uani 1 1 d . . .
H11B H 0.2058 0.5259 0.3522 0.036 Uiso 1 1 calc R . .
H11C H 0.2361 0.4071 0.3554 0.036 Uiso 1 1 calc R . .
C12 C 0.13154(15) 0.4101(3) 0.32098(12) 0.0340(6) Uani 1 1 d . . .
H12A H 0.1320 0.3340 0.3108 0.041 Uiso 1 1 calc R . .
H12B H 0.1171 0.4128 0.3519 0.041 Uiso 1 1 calc R . .
C13 C 0.08102(15) 0.4739(3) 0.27713(11) 0.0292(6) Uani 1 1 d . . .
H13B H 0.0833 0.5510 0.2861 0.035 Uiso 1 1 calc R . .
H13C H 0.0349 0.4485 0.2729 0.035 Uiso 1 1 calc R . .
C14 C 0.09742(14) 0.4591(2) 0.22571(11) 0.0267(5) Uani 1 1 d . . .
H14A H 0.0878 0.3843 0.2136 0.032 Uiso 1 1 calc R . .
H14B H 0.0689 0.5075 0.1994 0.032 Uiso 1 1 calc R . .
C15 C 0.33021(15) 0.8800(2) 0.23578(11) 0.0278(6) Uani 1 1 d . . .
H15A H 0.3792 0.8914 0.2452 0.033 Uiso 1 1 calc R . .
H15B H 0.3162 0.8936 0.2664 0.033 Uiso 1 1 calc R . .
C16 C 0.29341(16) 0.9601(2) 0.19225(13) 0.0326(6) Uani 1 1 d . . .
H16A H 0.2449 0.9600 0.1882 0.039 Uiso 1 1 calc R . .
H16B H 0.3107 1.0335 0.2018 0.039 Uiso 1 1 calc R . .
C17 C 0.30418(16) 0.9284(2) 0.14060(12) 0.0334(6) Uani 1 1 d . . .
H17A H 0.3528 0.9250 0.1451 0.040 Uiso 1 1 calc R . .
H17B H 0.2844 0.9842 0.1148 0.040 Uiso 1 1 calc R . .
C18 C 0.27144(15) 0.8174(2) 0.12094(11) 0.0266(5) Uani 1 1 d . . .
H18A H 0.2222 0.8259 0.1071 0.032 Uiso 1 1 calc R . .
H18B H 0.2879 0.7918 0.0929 0.032 Uiso 1 1 calc R . .
C19 C 0.43493(14) 0.6194(2) 0.38330(10) 0.0280(6) Uani 1 1 d . . .
H19A H 0.4700 0.6699 0.3804 0.034 Uiso 1 1 calc R . .
H19B H 0.4079 0.6570 0.4018 0.034 Uiso 1 1 calc R . .
C20 C 0.46965(17) 0.5219(3) 0.41582(13) 0.0388(7) Uani 1 1 d . . .
H20A H 0.4815 0.5415 0.4524 0.047 Uiso 1 1 calc R . .
H20B H 0.4372 0.4619 0.4097 0.047 Uiso 1 1 calc R . .
C21 C 0.53374(18) 0.4821(3) 0.40485(14) 0.0428(8) Uani 1 1 d . . .
H21A H 0.5670 0.5409 0.4119 0.051 Uiso 1 1 calc R . .
H21B H 0.5225 0.4633 0.3682 0.051 Uiso 1 1 calc R . .
C22 C 0.5654(2) 0.3826(4) 0.43766(17) 0.0594(11) Uani 1 1 d . . .
H22A H 0.6059 0.3609 0.4296 0.089 Uiso 1 1 calc R . .
H22B H 0.5332 0.3233 0.4300 0.089 Uiso 1 1 calc R . .
H22C H 0.5771 0.4009 0.4740 0.089 Uiso 1 1 calc R . .
C23 C 0.04636(16) 0.6322(2) 0.04480(10) 0.0302(6) Uani 1 1 d . . .
C24 C -0.01518(16) 0.6540(2) 0.05884(11) 0.0321(6) Uani 1 1 d . . .
C25 C -0.05530(17) 0.7479(3) 0.05420(12) 0.0376(7) Uani 1 1 d . . .
H25A H -0.0455 0.8114 0.0389 0.045 Uiso 1 1 calc R . .
C26 C -0.10999(17) 0.7425(3) 0.07322(13) 0.0436(9) Uani 1 1 d . . .
H26A H -0.1374 0.8041 0.0708 0.052 Uiso 1 1 calc R . .
C27 C -0.12577(17) 0.6476(3) 0.09616(13) 0.0416(8) Uani 1 1 d . . .
H27A H -0.1626 0.6476 0.1092 0.050 Uiso 1 1 calc R . .
C28 C -0.08679(16) 0.5528(3) 0.09959(12) 0.0369(7) Uani 1 1 d . . .
H28A H -0.0973 0.4888 0.1141 0.044 Uiso 1 1 calc R . .
C29 C -0.03159(15) 0.5581(3) 0.08037(11) 0.0312(6) Uani 1 1 d . . .
C30 C 0.01957(14) 0.4777(2) 0.07781(10) 0.0261(5) Uani 1 1 d . . .
C31 C 0.06223(13) 0.3002(2) 0.08792(10) 0.0234(5) Uani 1 1 d . . .
C32 C 0.05507(14) 0.1836(2) 0.09653(10) 0.0249(5) Uani 1 1 d . . .
C33 C 0.00664(15) 0.1228(3) 0.11087(12) 0.0313(6) Uani 1 1 d . . .
H33A H -0.0307 0.1563 0.1171 0.038 Uiso 1 1 calc R . .
C34 C 0.01595(17) 0.0105(3) 0.11547(14) 0.0358(7) Uani 1 1 d . . .
H34A H -0.0150 -0.0319 0.1259 0.043 Uiso 1 1 calc R . .
C35 C 0.07117(16) -0.0404(2) 0.10470(13) 0.0331(6) Uani 1 1 d . . .
H35A H 0.0758 -0.1161 0.1076 0.040 Uiso 1 1 calc R . .
C36 C 0.11900(15) 0.0201(2) 0.08977(11) 0.0265(5) Uani 1 1 d . . .
H36A H 0.1556 -0.0135 0.0825 0.032 Uiso 1 1 calc R . .
C37 C 0.11034(13) 0.1322(2) 0.08611(10) 0.0228(5) Uani 1 1 d . . .
C38 C 0.14951(13) 0.2180(2) 0.07134(9) 0.0217(5) Uani 1 1 d . . .
C39 C 0.23414(14) 0.2707(2) 0.03539(10) 0.0236(5) Uani 1 1 d . . .
C40 C 0.28537(14) 0.2424(2) 0.01073(11) 0.0272(5) Uani 1 1 d . . .
C41 C 0.31741(16) 0.1447(3) 0.00618(12) 0.0341(6) Uani 1 1 d . . .
H41A H 0.3080 0.0806 0.0213 0.041 Uiso 1 1 calc R . .
C42 C 0.3636(2) 0.1455(3) -0.02150(15) 0.0462(8) Uani 1 1 d . . .
H42A H 0.3857 0.0808 -0.0251 0.055 Uiso 1 1 calc R . .
C43 C 0.3782(2) 0.2419(3) -0.04444(16) 0.0484(9) Uani 1 1 d . . .
H43A H 0.4096 0.2400 -0.0629 0.058 Uiso 1 1 calc R . .
C44 C 0.34675(18) 0.3393(3) -0.03997(13) 0.0397(7) Uani 1 1 d . . .
H44A H 0.3561 0.4031 -0.0553 0.048 Uiso 1 1 calc R . .
C45 C 0.30033(15) 0.3388(3) -0.01157(11) 0.0301(6) Uani 1 1 d . . .
C46 C 0.25936(15) 0.4237(2) 0.00104(10) 0.0283(6) Uani 1 1 d . . .
C47 C 0.21706(17) 0.6006(2) -0.00794(10) 0.0316(6) Uani 1 1 d . . .
C48 C 0.21857(19) 0.7137(3) -0.02456(11) 0.0362(7) Uani 1 1 d . . .
C49 C 0.2638(2) 0.7690(3) -0.04462(13) 0.0430(8) Uani 1 1 d . . .
H49A H 0.2994 0.7328 -0.0522 0.052 Uiso 1 1 calc R . .
C50 C 0.2537(2) 0.8808(3) -0.05292(14) 0.0509(10) Uani 1 1 d . . .
H50A H 0.2836 0.9210 -0.0655 0.061 Uiso 1 1 calc R . .
C51 C 0.1996(2) 0.9331(3) -0.04272(14) 0.0526(11) Uani 1 1 d . . .
H51A H 0.1937 1.0078 -0.0492 0.063 Uiso 1 1 calc R . .
C52 C 0.1536(2) 0.8786(3) -0.02316(12) 0.0442(9) Uani 1 1 d . . .
H52A H 0.1173 0.9149 -0.0167 0.053 Uiso 1 1 calc R . .
C53 C 0.16444(19) 0.7661(3) -0.01356(11) 0.0369(7) Uani 1 1 d . . .
C54 C 0.13092(17) 0.6852(2) 0.00957(10) 0.0318(6) Uani 1 1 d . . .
C1S C 0.5590(3) 1.0131(9) 0.4311(4) 0.161(5) Uani 1 1 d . . .
H1SA H 0.5898 1.0073 0.4645 0.193 Uiso 1 1 calc R . .
C2S C 0.5769(3) 1.0657(7) 0.3937(3) 0.108(3) Uani 1 1 d . . .
H2SA H 0.6219 1.0880 0.3997 0.130 Uiso 1 1 calc R . .
C3S C 0.5298(4) 1.0860(4) 0.3478(3) 0.0815(17) Uani 1 1 d . . .
H3SA H 0.5416 1.1258 0.3225 0.098 Uiso 1 1 calc R . .
C4S C 0.4643(4) 1.0485(5) 0.3380(2) 0.0805(16) Uani 1 1 d . . .
H4SA H 0.4319 1.0641 0.3061 0.097 Uiso 1 1 calc R . .
C5S C 0.4457(3) 0.9891(5) 0.3738(2) 0.0737(14) Uani 1 1 d . . .
H5SA H 0.4010 0.9646 0.3669 0.088 Uiso 1 1 calc R . .
C6S C 0.4930(3) 0.9663(7) 0.4194(3) 0.111(3) Uani 1 1 d . . .
H6SA H 0.4826 0.9201 0.4433 0.133 Uiso 1 1 calc R . .
C7S C 0.1722(2) 0.7665(3) 0.2839(2) 0.0582(12) Uani 1 1 d . . .
H7SA H 0.2197 0.7675 0.2962 0.070 Uiso 1 1 calc R . .
C8S C 0.1398(3) 0.7483(3) 0.23305(19) 0.0548(11) Uani 1 1 d . . .
H8SA H 0.1653 0.7384 0.2103 0.066 Uiso 1 1 calc R . .
C9S C 0.0712(3) 0.7443(3) 0.21450(18) 0.0590(11) Uani 1 1 d . . .
H9SA H 0.0498 0.7311 0.1792 0.071 Uiso 1 1 calc R . .
C10S C 0.0327(2) 0.7596(4) 0.2472(2) 0.0620(12) Uani 1 1 d . . .
H10C H -0.0147 0.7549 0.2342 0.074 Uiso 1 1 calc R . .
C11S C 0.0634(2) 0.7816(3) 0.29898(19) 0.0565(11) Uani 1 1 d . . .
H11D H 0.0372 0.7948 0.3210 0.068 Uiso 1 1 calc R . .
C12S C 0.1345(3) 0.7838(3) 0.31813(18) 0.0628(12) Uani 1 1 d . . .
H12C H 0.1566 0.7966 0.3533 0.075 Uiso 1 1 calc R . .
C13S C 0.2308(2) 0.0726(4) 0.31556(16) 0.0578(11) Uani 1 1 d . . .
H13D H 0.2383 0.0265 0.3442 0.069 Uiso 1 1 calc R . .
C14S C 0.2793(2) 0.1498(4) 0.31403(16) 0.0530(10) Uani 1 1 d . . .
H14C H 0.3190 0.1569 0.3421 0.064 Uiso 1 1 calc R . .
C15S C 0.2690(2) 0.2159(3) 0.27136(16) 0.0468(8) Uani 1 1 d . . .
H15C H 0.3021 0.2669 0.2702 0.056 Uiso 1 1 calc R . .
C16S C 0.2100(2) 0.2071(3) 0.23029(15) 0.0468(9) Uani 1 1 d . . .
H16C H 0.2029 0.2523 0.2013 0.056 Uiso 1 1 calc R . .
C17S C 0.1613(2) 0.1312(3) 0.23205(15) 0.0474(9) Uani 1 1 d . . .
H17C H 0.1212 0.1252 0.2043 0.057 Uiso 1 1 calc R . .
C18S C 0.1718(2) 0.0641(3) 0.27477(17) 0.0510(9) Uani 1 1 d . . .
H18C H 0.1387 0.0131 0.2759 0.061 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'
B B 0.0013 0.0007 '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'
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
O6 Hf1 O4 83.91(7) . . ?
O6 Hf1 O2 84.94(8) . . ?
O4 Hf1 O2 82.77(7) . . ?
O6 Hf1 N10 162.05(7) . . ?
O4 Hf1 N10 94.98(8) . . ?
O2 Hf1 N10 77.16(8) . . ?
O6 Hf1 N8 120.49(8) . . ?
O4 Hf1 N8 72.45(8) . . ?
O2 Hf1 N8 141.13(9) . . ?
N10 Hf1 N8 75.73(8) . . ?
O6 Hf1 N14 73.58(8) . . ?
O4 Hf1 N14 123.22(8) . . ?
O2 Hf1 N14 142.95(9) . . ?
N10 Hf1 N14 120.80(8) . . ?
N8 Hf1 N14 75.68(10) . . ?
O6 Hf1 N12 98.26(8) . . ?
O4 Hf1 N12 160.79(8) . . ?
O2 Hf1 N12 78.44(8) . . ?
N10 Hf1 N12 77.07(9) . . ?
N8 Hf1 N12 121.11(8) . . ?
N14 Hf1 N12 75.32(9) . . ?
N1 Fe1 N5 86.96(10) . . ?
N1 Fe1 N3 85.43(10) . . ?
N5 Fe1 N3 85.73(10) . . ?
N1 Fe1 N2 79.32(10) . . ?
N5 Fe1 N2 157.51(10) . . ?
N3 Fe1 N2 110.57(10) . . ?
N1 Fe1 N6 112.56(10) . . ?
N5 Fe1 N6 79.15(9) . . ?
N3 Fe1 N6 155.54(10) . . ?
N2 Fe1 N6 89.70(9) . . ?
N1 Fe1 N4 154.72(10) . . ?
N5 Fe1 N4 111.09(9) . . ?
N3 Fe1 N4 78.71(9) . . ?
N2 Fe1 N4 87.91(9) . . ?
N6 Fe1 N4 88.87(9) . . ?
O1 B1 O3 109.3(2) . . ?
O1 B1 O5 110.0(2) . . ?
O3 B1 O5 109.2(2) . . ?
O1 B1 C19 110.5(2) . . ?
O3 B1 C19 109.1(2) . . ?
O5 B1 C19 108.7(2) . . ?
N1 O1 B1 111.77(19) . . ?
N2 O2 Hf1 124.02(15) . . ?
N3 O3 B1 111.30(19) . . ?
N4 O4 Hf1 123.57(15) . . ?
N5 O5 B1 111.38(19) . . ?
N6 O6 Hf1 124.41(15) . . ?
C1 N1 O1 116.8(2) . . ?
C1 N1 Fe1 118.54(18) . . ?
O1 N1 Fe1 123.11(17) . . ?
C2 N2 O2 117.0(2) . . ?
C2 N2 Fe1 117.66(17) . . ?
O2 N2 Fe1 125.15(16) . . ?
C3 N3 O3 116.6(2) . . ?
C3 N3 Fe1 118.89(17) . . ?
O3 N3 Fe1 123.53(16) . . ?
C4 N4 O4 116.3(2) . . ?
C4 N4 Fe1 117.43(17) . . ?
O4 N4 Fe1 125.80(17) . . ?
C5 N5 O5 117.2(2) . . ?
C5 N5 Fe1 118.74(17) . . ?
O5 N5 Fe1 123.49(16) . . ?
C6 N6 O6 115.6(2) . . ?
C6 N6 Fe1 117.23(18) . . ?
O6 N6 Fe1 126.02(16) . . ?
C23 N7 C54 122.5(3) . . ?
C30 N8 C23 108.2(2) . . ?
C30 N8 Hf1 122.01(17) . . ?
C23 N8 Hf1 120.9(2) . . ?
C31 N9 C30 122.1(3) . . ?
C38 N10 C31 107.6(2) . . ?
C38 N10 Hf1 124.16(18) . . ?
C31 N10 Hf1 124.87(17) . . ?
C39 N11 C38 122.7(2) . . ?
C46 N12 C39 107.5(2) . . ?
C46 N12 Hf1 125.67(18) . . ?
C39 N12 Hf1 123.64(18) . . ?
C47 N13 C46 122.3(3) . . ?
C54 N14 C47 107.6(3) . . ?
C54 N14 Hf1 120.5(2) . . ?
C47 N14 Hf1 121.84(19) . . ?
N1 C1 C2 112.1(2) . . ?
N1 C1 C7 125.1(2) . . ?
C2 C1 C7 122.7(2) . . ?
N2 C2 C1 112.1(2) . . ?
N2 C2 C10 125.7(2) . . ?
C1 C2 C10 122.1(2) . . ?
N3 C3 C4 111.9(2) . . ?
N3 C3 C11 125.1(2) . . ?
C4 C3 C11 122.8(2) . . ?
N4 C4 C3 112.7(2) . . ?
N4 C4 C14 125.3(2) . . ?
C3 C4 C14 121.9(2) . . ?
N5 C5 C6 111.7(2) . . ?
N5 C5 C15 125.6(2) . . ?
C6 C5 C15 122.6(2) . . ?
N6 C6 C5 112.7(2) . . ?
N6 C6 C18 124.7(2) . . ?
C5 C6 C18 122.6(2) . . ?
C1 C7 C8 111.0(2) . . ?
C9 C8 C7 111.2(3) . . ?
C10 C9 C8 111.1(3) . . ?
C2 C10 C9 110.2(2) . . ?
C3 C11 C12 111.2(2) . . ?
C13 C12 C11 110.8(2) . . ?
C12 C13 C14 110.6(2) . . ?
C4 C14 C13 109.7(2) . . ?
C5 C15 C16 110.3(2) . . ?
C17 C16 C15 111.1(2) . . ?
C16 C17 C18 111.5(3) . . ?
C6 C18 C17 111.1(2) . . ?
C20 C19 B1 115.4(3) . . ?
C21 C20 C19 114.8(3) . . ?
C20 C21 C22 112.5(3) . . ?
N7 C23 N8 128.2(3) . . ?
N7 C23 C24 123.0(3) . . ?
N8 C23 C24 108.8(3) . . ?
C29 C24 C25 121.0(3) . . ?
C29 C24 C23 107.3(3) . . ?
C25 C24 C23 131.7(3) . . ?
C26 C25 C24 117.2(3) . . ?
C25 C26 C27 122.2(3) . . ?
C28 C27 C26 120.7(3) . . ?
C29 C28 C27 117.1(4) . . ?
C28 C29 C24 121.8(3) . . ?
C28 C29 C30 132.2(3) . . ?
C24 C29 C30 106.0(3) . . ?
N9 C30 N8 128.0(3) . . ?
N9 C30 C29 122.3(3) . . ?
N8 C30 C29 109.6(3) . . ?
N9 C31 N10 127.3(3) . . ?
N9 C31 C32 122.9(3) . . ?
N10 C31 C32 109.8(2) . . ?
C33 C32 C37 120.9(3) . . ?
C33 C32 C31 133.0(3) . . ?
C37 C32 C31 106.1(2) . . ?
C34 C33 C32 117.6(3) . . ?
C33 C34 C35 121.3(3) . . ?
C36 C35 C34 121.1(3) . . ?
C37 C36 C35 117.6(3) . . ?
C36 C37 C32 121.6(3) . . ?
C36 C37 C38 131.7(3) . . ?
C32 C37 C38 106.6(2) . . ?
N11 C38 N10 128.2(3) . . ?
N11 C38 C37 121.8(2) . . ?
N10 C38 C37 109.9(2) . . ?
N11 C39 N12 128.3(3) . . ?
N11 C39 C40 122.0(2) . . ?
N12 C39 C40 109.4(2) . . ?
C41 C40 C45 120.8(3) . . ?
C41 C40 C39 132.7(3) . . ?
C45 C40 C39 106.5(3) . . ?
C42 C41 C40 117.9(3) . . ?
C41 C42 C43 121.4(3) . . ?
C44 C43 C42 121.0(3) . . ?
C43 C44 C45 117.6(3) . . ?
C44 C45 C40 121.2(3) . . ?
C44 C45 C46 132.4(3) . . ?
C40 C45 C46 106.4(3) . . ?
N13 C46 N12 127.1(3) . . ?
N13 C46 C45 122.8(3) . . ?
N12 C46 C45 110.1(3) . . ?
N13 C47 N14 128.1(3) . . ?
N13 C47 C48 122.1(3) . . ?
N14 C47 C48 109.8(3) . . ?
C49 C48 C53 122.4(3) . . ?
C49 C48 C47 131.5(3) . . ?
C53 C48 C47 106.0(3) . . ?
C48 C49 C50 117.1(4) . . ?
C51 C50 C49 120.8(4) . . ?
C50 C51 C52 122.7(3) . . ?
C51 C52 C53 116.9(4) . . ?
C48 C53 C52 120.1(3) . . ?
C48 C53 C54 107.3(3) . . ?
C52 C53 C54 132.5(4) . . ?
N7 C54 N14 127.3(3) . . ?
N7 C54 C53 123.3(3) . . ?
N14 C54 C53 109.4(3) . . ?
C2S C1S C6S 119.7(7) . . ?
C1S C2S C3S 119.7(6) . . ?
C2S C3S C4S 120.3(6) . . ?
C5S C4S C3S 121.2(6) . . ?
C6S C5S C4S 118.8(6) . . ?
C5S C6S C1S 119.6(6) . . ?
C8S C7S C12S 120.0(4) . . ?
C7S C8S C9S 121.1(4) . . ?
C8S C9S C10S 120.3(4) . . ?
C11S C10S C9S 120.5(4) . . ?
C10S C11S C12S 118.8(4) . . ?
C7S C12S C11S 119.1(4) . . ?
C18S C13S C14S 119.8(4) . . ?
C15S C14S C13S 120.2(4) . . ?
C14S C15S C16S 120.1(4) . . ?
C15S C16S C17S 119.8(3) . . ?
C16S C17S C18S 120.2(4) . . ?
C13S C18S C17S 119.9(4) . . ?
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
Hf1 O6 2.0769(19) . ?
Hf1 O4 2.0800(19) . ?
Hf1 O2 2.1062(19) . ?
Hf1 N10 2.237(2) . ?
Hf1 N8 2.239(2) . ?
Hf1 N14 2.244(2) . ?
Hf1 N12 2.246(2) . ?
Fe1 N1 1.894(2) . ?
Fe1 N5 1.900(2) . ?
Fe1 N3 1.907(2) . ?
Fe1 N2 1.914(2) . ?
Fe1 N6 1.915(2) . ?
Fe1 N4 1.926(2) . ?
B1 O1 1.501(4) . ?
B1 O3 1.505(4) . ?
B1 O5 1.512(4) . ?
B1 C19 1.590(4) . ?
O1 N1 1.376(3) . ?
O2 N2 1.351(3) . ?
O3 N3 1.375(3) . ?
O4 N4 1.364(3) . ?
O5 N5 1.375(3) . ?
O6 N6 1.363(3) . ?
N1 C1 1.301(3) . ?
N2 C2 1.305(3) . ?
N3 C3 1.298(3) . ?
N4 C4 1.302(3) . ?
N5 C5 1.301(3) . ?
N6 C6 1.306(3) . ?
N7 C23 1.318(4) . ?
N7 C54 1.324(4) . ?
N8 C30 1.373(4) . ?
N8 C23 1.377(4) . ?
N9 C31 1.324(3) . ?
N9 C30 1.331(4) . ?
N10 C38 1.373(3) . ?
N10 C31 1.378(4) . ?
N11 C39 1.323(4) . ?
N11 C38 1.333(4) . ?
N12 C46 1.374(4) . ?
N12 C39 1.376(3) . ?
N13 C47 1.315(4) . ?
N13 C46 1.327(4) . ?
N14 C54 1.376(4) . ?
N14 C47 1.381(4) . ?
C1 C2 1.448(4) . ?
C1 C7 1.490(4) . ?
C2 C10 1.491(4) . ?
C3 C4 1.440(3) . ?
C3 C11 1.493(4) . ?
C4 C14 1.495(4) . ?
C5 C6 1.442(4) . ?
C5 C15 1.493(4) . ?
C6 C18 1.493(4) . ?
C7 C8 1.534(4) . ?
C8 C9 1.532(4) . ?
C9 C10 1.528(4) . ?
C11 C12 1.525(4) . ?
C12 C13 1.525(4) . ?
C13 C14 1.536(4) . ?
C15 C16 1.535(4) . ?
C16 C17 1.526(5) . ?
C17 C18 1.534(4) . ?
C19 C20 1.520(4) . ?
C20 C21 1.518(5) . ?
C21 C22 1.525(5) . ?
C23 C24 1.454(5) . ?
C24 C29 1.394(5) . ?
C24 C25 1.396(4) . ?
C25 C26 1.375(5) . ?
C26 C27 1.399(6) . ?
C27 C28 1.394(4) . ?
C28 C29 1.388(5) . ?
C29 C30 1.457(4) . ?
C31 C32 1.457(4) . ?
C32 C33 1.390(4) . ?
C32 C37 1.401(4) . ?
C33 C34 1.385(4) . ?
C34 C35 1.402(5) . ?
C35 C36 1.387(4) . ?
C36 C37 1.380(4) . ?
C37 C38 1.450(4) . ?
C39 C40 1.451(4) . ?
C40 C41 1.387(4) . ?
C40 C45 1.399(4) . ?
C41 C42 1.378(5) . ?
C42 C43 1.406(5) . ?
C43 C44 1.377(5) . ?
C44 C45 1.397(4) . ?
C45 C46 1.442(4) . ?
C47 C48 1.456(4) . ?
C48 C49 1.388(5) . ?
C48 C53 1.393(5) . ?
C49 C50 1.390(5) . ?
C50 C51 1.382(7) . ?
C51 C52 1.387(6) . ?
C52 C53 1.404(4) . ?
C53 C54 1.451(5) . ?
C1S C2S 1.339(10) . ?
C1S C6S 1.415(10) . ?
C2S C3S 1.339(9) . ?
C3S C4S 1.369(9) . ?
C4S C5S 1.355(8) . ?
C5S C6S 1.341(8) . ?
C7S C8S 1.345(7) . ?
C7S C12S 1.392(7) . ?
C8S C9S 1.344(7) . ?
C9S C10S 1.369(7) . ?
C10S C11S 1.369(7) . ?
C11S C12S 1.393(7) . ?
C13S C18S 1.367(6) . ?
C13S C14S 1.383(6) . ?
C14S C15S 1.368(6) . ?
C15S C16S 1.371(6) . ?
C16S C17S 1.376(6) . ?
C17S C18S 1.375(5) . ?
