#------------------------------------------------------------------------------
#$Date: 2022-07-06 11:22:47 +0300 (Wed, 06 Jul 2022) $
#$Revision: 276650 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/14/7061483.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_7061483
loop_
_publ_author_name
'Chuprin, Alexander S.'
'Dudkin, Semyon V.'
'Belova, Svetlana A.'
'Lebed, Ekaterina G.'
'Dorovatovskii, Pavel V.'
'Vologzhanina, Anna V.'
'Voloshin, Yan Z.'
_publ_section_title
;
 Synthesis and reactivity of the apically functionalized
 (pseudo)macrobicyclic iron(ii) tris-dioximates and their hybrid
 phthalocyaninatoclathrochelate derivatives comprising reactive and vector
 terminal groups
;
_journal_issue                   22
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10863
_journal_page_last               10877
_journal_paper_doi               10.1039/D2NJ01560A
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C59 H51 B Fe Hf N14 O8, 1.5(C6 H6)'
_chemical_formula_sum            'C68 H60 B Fe Hf N14 O8'
_chemical_formula_weight         1446.45
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-04-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-03-28 deposited with the CCDC.	2022-05-05 downloaded from the CCDC.
;
_cell_angle_alpha                101.2950(10)
_cell_angle_beta                 103.7350(10)
_cell_angle_gamma                95.3410(10)
_cell_formula_units_Z            2
_cell_length_a                   11.8206(2)
_cell_length_b                   12.7249(3)
_cell_length_c                   23.8173(5)
_cell_measurement_reflns_used    9697
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      72.12
_cell_measurement_theta_min      3.92
_cell_volume                     3375.82(12)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            53357
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.199
_diffrn_reflns_theta_min         3.581
_exptl_absorpt_coefficient_mu    5.039
_exptl_absorpt_correction_T_max  0.3526
_exptl_absorpt_correction_T_min  0.1916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0999 before and 0.0444 after correction. The Ratio of minimum to maximum transmission is 0.5434. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            bronze
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_description       prism
_exptl_crystal_F_000             1466
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: benzene : iso-octane'
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.558
_refine_diff_density_min         -1.590
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     807
_refine_ls_number_reflns         12875
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0646P)²+10.1910P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1221
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12314
_reflns_number_total             12875
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj01560a2.cif
_cod_data_source_block           ac42_sq
_cod_depositor_comments
'Adding full bibliography for 7061481--7061484.cif.'
_cod_database_code               7061483
_shelxl_version_number           2014-3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.633
_shelx_estimated_absorpt_t_min   0.264
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C12S) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.003
Uanis(C59) \\sim Ueq, Uanis(C57) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.005
Uanis(C7S) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uiso(C10) = Uiso(C10A) = Uiso(C11) = Uiso(C11A)
Uiso(C4) = Uiso(C4A) = Uiso(C5) = Uiso(C5A)
Uiso(C17) = Uiso(C17A) = Uiso(C16) = Uiso(C16A)
Uanis(C12S) = Uanis(C7S) = Uanis(C8S) = Uanis(C10S) = Uanis(C11S) = Uanis(C9S)
3. Others
 Fixed Sof: H9AA(0.5) H9AB(0.5) H9BC(0.5) H9BD(0.5) H3AA(0.5) H3AB(0.5)
 H3BC(0.5) H3BD(0.5) H12A(0.5) H12B(0.5) H12C(0.5) H12D(0.5) H15A(0.5)
 H15B(0.5) H15C(0.5) H15D(0.5) H6AA(0.5) H6AB(0.5) H6BC(0.5) H6BD(0.5)
 H18A(0.5) H18B(0.5) H18C(0.5) H18D(0.5) C4(0.5) H4A(0.5) H4B(0.5) C10(0.5)
 H10A(0.5) H10B(0.5) C17(0.5) H17A(0.5) H17B(0.5) C11(0.5) H11A(0.5) H11B(0.5)
 C16(0.5) H16A(0.5) H16B(0.5) H58A(0.5) H58(0.5) C5(0.5) H5A(0.5) H5B(0.5)
 C12S(0.5) H12S(0.5) C7S(0.5) H7S(0.5) C8S(0.5) H8S(0.5) C9S(0.5) H9S(0.5)
 C10S(0.5) H10S(0.5) C11S(0.5) H11S(0.5) C5A(0.5) H5AA(0.5) H5AB(0.5) O8B(0.5)
 H59D(0.5) H59E(0.5) H59F(0.5) H59A(0.5) H59B(0.5) H59C(0.5) O8A(0.5) C17A(0.5)
 H17C(0.5) H17D(0.5) C16A(0.5) H16C(0.5) H16D(0.5) C11A(0.5) H11C(0.5)
 H11D(0.5) C10A(0.5) H10C(0.5) H10D(0.5) C4A(0.5) H4AA(0.5) H4AB(0.5)
4.a Ternary CH refined with riding coordinates:
 C58(H58A), C58(H58)
4.b Secondary CH2 refined with riding coordinates:
 C9(H9AA,H9AB), C9(H9BC,H9BD), C3(H3AA,H3AB), C3(H3BC,H3BD), C12(H12A,H12B),
 C12(H12C,H12D), C15(H15A,H15B), C15(H15C,H15D), C6(H6AA,H6AB), C6(H6BC,H6BD),
 C18(H18A,H18B), C18(H18C,H18D), C4(H4A,H4B), C10(H10A,H10B), C17(H17A,H17B),
 C11(H11A,H11B), C16(H16A,H16B), C5(H5A,H5B), C5A(H5AA,H5AB), C17A(H17C,H17D),
 C16A(H16C,H16D), C11A(H11C,H11D), C10A(H10C,H10D), C4A(H4AA,H4AB)
4.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C32(H32), C29(H29), C30(H30), C52(H52), C21(H21), C40(H40),
 C37(H37), C22(H22), C45(H45), C23(H23), C56(H56), C31(H31), C46(H46), C6S(H6S),
  C5S(H5S), C4S(H4S), C3S(H3S), C2S(H2S), C1S(H1S), C53(H53), C38(H38),
 C48(H48), C47(H47), C39(H39), C55(H55), C12S(H12S), C7S(H7S), C8S(H8S),
 C9S(H9S), C10S(H10S), C11S(H11S)
4.d Fitted hexagon refined as free rotating group:
 C6S(C5S,C4S,C3S,C2S,C1S), C12S(C7S,C8S,C9S,C10S,C11S)
4.e Idealised Me refined as rotating group:
 C57(H57A,H57B,H57C), C59(H59D,H59E,H59F), C59(H59A,H59B,H59C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hf1 Hf 0.47879(2) 0.48881(2) 0.15618(2) 0.01919(7) Uani 1 1 d . . . . .
Fe1 Fe 0.57578(5) 0.34140(5) 0.27908(2) 0.01819(13) Uani 1 1 d . . . . .
O6 O 0.5678(3) 0.5520(2) 0.24519(12) 0.0234(6) Uani 1 1 d . . . . .
O4 O 0.5943(2) 0.3760(2) 0.16286(11) 0.0227(5) Uani 1 1 d . . . . .
O2 O 0.3786(2) 0.3880(2) 0.19265(12) 0.0238(6) Uani 1 1 d . . . . .
O3 O 0.7606(3) 0.2710(2) 0.36179(12) 0.0269(6) Uani 1 1 d . . . . .
O5 O 0.5887(3) 0.3154(2) 0.39868(12) 0.0276(6) Uani 1 1 d . . . . .
N9 N 0.5587(3) 0.6591(3) 0.16382(15) 0.0225(6) Uani 1 1 d . . . . .
O1 O 0.5740(3) 0.1464(2) 0.32538(12) 0.0245(6) Uani 1 1 d . . . . .
N7 N 0.5543(3) 0.4805(3) 0.07788(14) 0.0226(7) Uani 1 1 d . . . . .
N3 N 0.7292(3) 0.3094(3) 0.31059(14) 0.0232(7) Uani 1 1 d . . . . .
N2 N 0.4229(3) 0.3187(3) 0.22566(14) 0.0204(6) Uani 1 1 d . . . . .
N11 N 0.3323(3) 0.5844(3) 0.16680(15) 0.0230(7) Uani 1 1 d . . . . .
N10 N 0.4431(3) 0.7588(3) 0.22201(16) 0.0264(7) Uani 1 1 d . . . . .
N13 N 0.3281(3) 0.4062(3) 0.07830(14) 0.0227(7) Uani 1 1 d . . . . .
N8 N 0.7201(3) 0.6244(3) 0.11985(15) 0.0253(7) Uani 1 1 d . . . . .
N4 N 0.6436(3) 0.3450(3) 0.21392(14) 0.0210(6) Uani 1 1 d . . . . .
N5 N 0.5690(3) 0.3827(3) 0.35944(14) 0.0237(7) Uani 1 1 d . . . . .
N12 N 0.1617(3) 0.4475(3) 0.11784(16) 0.0267(7) Uani 1 1 d . . . . .
N1 N 0.5193(3) 0.1979(3) 0.28260(14) 0.0215(6) Uani 1 1 d . . . . .
N6 N 0.5722(3) 0.4956(3) 0.28838(14) 0.0220(6) Uani 1 1 d . . . . .
N14 N 0.4328(3) 0.3214(3) 0.00954(15) 0.0263(7) Uani 1 1 d . . . . .
C24 C 0.8297(4) 0.4840(4) 0.0306(2) 0.0299(9) Uani 1 1 d . . . . .
H24 H 0.8867 0.5421 0.0528 0.036 Uiso 1 1 calc R . . . .
C25 C 0.7191(4) 0.4693(3) 0.04128(18) 0.0259(8) Uani 1 1 d . . . . .
C2 C 0.3587(4) 0.2237(3) 0.21509(18) 0.0239(8) Uani 1 1 d . . . . .
C7 C 0.8049(3) 0.3082(3) 0.27831(18) 0.0241(8) Uani 1 1 d . . . . .
C28 C 0.7183(4) 0.7943(3) 0.1879(2) 0.0287(9) Uani 1 1 d . . . . .
C27 C 0.6668(4) 0.6853(3) 0.15442(18) 0.0245(8) Uani 1 1 d . . . . .
C26 C 0.6661(3) 0.5312(3) 0.08380(17) 0.0230(8) Uani 1 1 d . . . . .
C1 C 0.4128(4) 0.1543(3) 0.25153(18) 0.0249(8) Uani 1 1 d . . . . .
C42 C 0.2166(4) 0.5398(3) 0.15523(19) 0.0251(8) Uani 1 1 d . . . . .
C35 C 0.3484(4) 0.6840(3) 0.20506(18) 0.0249(8) Uani 1 1 d . . . . .
C34 C 0.5371(4) 0.7472(3) 0.20177(18) 0.0246(8) Uani 1 1 d . . . . .
C13 C 0.5652(4) 0.4831(3) 0.38180(18) 0.0259(8) Uani 1 1 d . . . . .
C36 C 0.2402(4) 0.7010(3) 0.2225(2) 0.0283(9) Uani 1 1 d . . . . .
C9 C 0.8267(4) 0.3522(4) 0.1799(2) 0.0324(9) Uani 1 1 d . . . . .
H9AA H 0.8127 0.4184 0.1666 0.039 Uiso 0.5 1 calc R . P A 1
H9AB H 0.8041 0.2921 0.1455 0.039 Uiso 0.5 1 calc R . P A 1
H9BC H 0.7861 0.3076 0.1411 0.039 Uiso 0.5 1 calc R . P B 2
H9BD H 0.8316 0.4273 0.1767 0.039 Uiso 0.5 1 calc R . P B 2
C32 C 0.6569(4) 0.9375(4) 0.2534(2) 0.0362(10) Uani 1 1 d . . . . .
H32 H 0.6019 0.9633 0.2727 0.043 Uiso 1 1 calc R . . . .
C8 C 0.7560(3) 0.3361(3) 0.22259(18) 0.0233(8) Uani 1 1 d . . . . .
C3 C 0.2404(4) 0.1909(4) 0.1720(2) 0.0350(10) Uani 1 1 d . . . . .
H3AA H 0.2463 0.2003 0.1333 0.042 Uiso 0.5 1 calc R . P C 1
H3AB H 0.1865 0.2376 0.1845 0.042 Uiso 0.5 1 calc R . P C 1
H3BC H 0.2496 0.1742 0.1319 0.042 Uiso 0.5 1 calc R . P D 2
H3BD H 0.1951 0.2505 0.1754 0.042 Uiso 0.5 1 calc R . P D 2
C43 C 0.2135(4) 0.3882(3) 0.08242(18) 0.0254(8) Uani 1 1 d . . . . .
C41 C 0.1566(4) 0.6117(4) 0.1893(2) 0.0293(9) Uani 1 1 d . . . . .
C12 C 0.9273(4) 0.2813(4) 0.2946(2) 0.0299(9) Uani 1 1 d . . . . .
H12A H 0.9271 0.2189 0.3123 0.036 Uiso 0.5 1 calc R . P E 1
H12B H 0.9780 0.3418 0.3237 0.036 Uiso 0.5 1 calc R . P E 1
H12C H 0.9258 0.2035 0.2886 0.036 Uiso 0.5 1 calc R . P F 2
H12D H 0.9657 0.3144 0.3359 0.036 Uiso 0.5 1 calc R . P F 2
C33 C 0.6369(4) 0.8335(3) 0.2174(2) 0.0284(9) Uani 1 1 d . . . . .
C44 C 0.1501(4) 0.2919(4) 0.03789(19) 0.0297(9) Uani 1 1 d . . . . .
C29 C 0.8244(4) 0.8588(4) 0.1933(2) 0.0339(10) Uani 1 1 d . . . . .
H29 H 0.8788 0.8336 0.1735 0.041 Uiso 1 1 calc R . . . .
C19 C 0.5310(4) 0.3912(3) 0.03149(17) 0.0233(8) Uani 1 1 d . . . . .
C30 C 0.8454(5) 0.9623(4) 0.2297(3) 0.0425(11) Uani 1 1 d . . . . .
H30 H 0.9158 1.0067 0.2347 0.051 Uiso 1 1 calc R . . . .
C20 C 0.6332(4) 0.3825(3) 0.00780(18) 0.0273(8) Uani 1 1 d . . . . .
C52 C 0.6951(4) 0.2126(4) 0.4889(2) 0.0355(10) Uani 1 1 d . . . . .
H52 H 0.6773 0.2827 0.4977 0.043 Uiso 1 1 calc R . . . .
C21 C 0.6544(4) 0.3080(4) -0.03838(19) 0.0319(9) Uani 1 1 d . . . . .
H21 H 0.5969 0.2510 -0.0614 0.038 Uiso 1 1 calc R . . . .
C49 C 0.2281(4) 0.2573(4) 0.00510(19) 0.0299(9) Uani 1 1 d . . . . .
C51 C 0.6924(4) 0.1654(4) 0.43074(19) 0.0284(9) Uani 1 1 d . . . . .
C40 C 0.0400(4) 0.6044(4) 0.1932(2) 0.0358(10) Uani 1 1 d . . . . .
H40 H -0.0170 0.5477 0.1694 0.043 Uiso 1 1 calc R . . . .
C15 C 0.5419(5) 0.6651(3) 0.35190(19) 0.0326(9) Uani 1 1 d . . . . .
H15A H 0.4596 0.6715 0.3372 0.039 Uiso 0.5 1 calc R . P G 1
H15B H 0.5876 0.7063 0.3325 0.039 Uiso 0.5 1 calc R . P G 1
H15C H 0.4770 0.6763 0.3212 0.039 Uiso 0.5 1 calc R . P H 2
H15D H 0.6122 0.7096 0.3508 0.039 Uiso 0.5 1 calc R . P H 2
C37 C 0.2127(4) 0.7822(4) 0.2627(2) 0.0357(10) Uani 1 1 d . . . . .
H37 H 0.2684 0.8411 0.2852 0.043 Uiso 1 1 calc R . . . .
C22 C 0.7653(5) 0.3224(4) -0.0486(2) 0.0367(10) Uani 1 1 d . . . . .
H22 H 0.7824 0.2735 -0.0789 0.044 Uiso 1 1 calc R . . . .
C45 C 0.0366(4) 0.2361(4) 0.0260(2) 0.0369(10) Uani 1 1 d . . . . .
H45 H -0.0156 0.2590 0.0479 0.044 Uiso 1 1 calc R . . . .
C23 C 0.8512(4) 0.4084(4) -0.0146(2) 0.0348(10) Uani 1 1 d . . . . .
H23 H 0.9247 0.4151 -0.0223 0.042 Uiso 1 1 calc R . . . .
C14 C 0.5589(4) 0.5488(3) 0.33854(18) 0.0261(8) Uani 1 1 d . . . . .
C50 C 0.3388(4) 0.3309(3) 0.03072(17) 0.0254(8) Uani 1 1 d . . . . .
C56 C 0.7219(5) 0.0620(4) 0.4204(2) 0.0435(12) Uani 1 1 d . . . . .
H56 H 0.7216 0.0280 0.3820 0.052 Uiso 1 1 calc R . . . .
C6 C 0.3472(4) 0.0502(4) 0.2545(2) 0.0357(10) Uani 1 1 d . . . . .
H6AA H 0.3638 0.0425 0.2953 0.043 Uiso 0.5 1 calc R . P I 1
H6AB H 0.3721 -0.0103 0.2312 0.043 Uiso 0.5 1 calc R . P I 1
H6BC H 0.3165 0.0613 0.2892 0.043 Uiso 0.5 1 calc R . P J 2
H6BD H 0.4001 -0.0035 0.2580 0.043 Uiso 0.5 1 calc R . P J 2
C18 C 0.5707(5) 0.5291(4) 0.44496(19) 0.0347(10) Uani 1 1 d . . . . .
H18A H 0.6520 0.5415 0.4683 0.042 Uiso 0.5 1 calc R . P K 1
H18B H 0.5269 0.4774 0.4598 0.042 Uiso 0.5 1 calc R . P K 1
H18C H 0.6387 0.5092 0.4703 0.042 Uiso 0.5 1 calc R . P L 2
H18D H 0.5008 0.4988 0.4542 0.042 Uiso 0.5 1 calc R . P L 2
C31 C 0.7632(5) 1.0008(4) 0.2589(3) 0.0433(12) Uani 1 1 d . . . . .
H31 H 0.7798 1.0705 0.2827 0.052 Uiso 1 1 calc R . . . .
C46 C 0.0053(5) 0.1444(5) -0.0203(3) 0.0496(13) Uani 1 1 d . . . . .
H46 H -0.0693 0.1045 -0.0293 0.060 Uiso 1 1 calc R . . . .
C6S C 0.2659(3) 0.4479(3) 0.31824(15) 0.0544(14) Uani 1 1 d . . . . .
H6S H 0.2941 0.4394 0.2846 0.065 Uiso 1 1 calc R . . . .
C5S C 0.2107(3) 0.5369(3) 0.33375(15) 0.0491(13) Uani 1 1 d G . . . .
H5S H 0.2020 0.5879 0.3105 0.059 Uiso 1 1 calc R . . . .
C4S C 0.1684(3) 0.5497(3) 0.38401(15) 0.0449(12) Uani 1 1 d G . . . .
H4S H 0.1315 0.6092 0.3944 0.054 Uiso 1 1 calc R . . . .
C3S C 0.1814(3) 0.4735(3) 0.41878(13) 0.0516(14) Uani 1 1 d G . . . .
H3S H 0.1531 0.4820 0.4524 0.062 Uiso 1 1 calc R . . . .
C2S C 0.2366(3) 0.3845(3) 0.40328(16) 0.0546(15) Uani 1 1 d G . . . .
H2S H 0.2452 0.3335 0.4265 0.065 Uiso 1 1 calc R . . . .
C1S C 0.2788(3) 0.3717(3) 0.35301(18) 0.0553(15) Uani 1 1 d G . . . .
H1S H 0.3157 0.3122 0.3426 0.066 Uiso 1 1 calc R . . . .
C53 C 0.7237(5) 0.1579(5) 0.5346(2) 0.0432(12) Uani 1 1 d . . . . .
H53 H 0.7230 0.1909 0.5730 0.052 Uiso 1 1 calc R . . . .
C38 C 0.0972(5) 0.7715(4) 0.2681(3) 0.0440(12) Uani 1 1 d . . . . .
H38 H 0.0762 0.8239 0.2954 0.053 Uiso 1 1 calc R . . . .
C48 C 0.1962(5) 0.1678(4) -0.0419(2) 0.0432(12) Uani 1 1 d . . . . .
H48 H 0.2478 0.1466 -0.0646 0.052 Uiso 1 1 calc R . . . .
B1 B 0.6540(4) 0.2264(4) 0.3782(2) 0.0256(9) Uani 1 1 d . . . . .
C4 C 0.1911(10) 0.0724(9) 0.1671(5) 0.0413(11) Uiso 0.5 1 d . . P M 1
H4A H 0.2296 0.0244 0.1433 0.050 Uiso 0.5 1 calc R . P M 1
H4B H 0.1074 0.0592 0.1479 0.050 Uiso 0.5 1 calc R . P M 1
C47 C 0.0836(5) 0.1109(5) -0.0538(3) 0.0557(15) Uani 1 1 d . . . . .
H47 H 0.0599 0.0494 -0.0845 0.067 Uiso 1 1 calc R . . . .
C39 C 0.0129(5) 0.6850(4) 0.2340(3) 0.0443(12) Uani 1 1 d . . . . .
H39 H -0.0632 0.6811 0.2386 0.053 Uiso 1 1 calc R . . . .
C55 C 0.7520(6) 0.0073(5) 0.4660(2) 0.0515(15) Uani 1 1 d . . . . .
H55 H 0.7716 -0.0622 0.4576 0.062 Uiso 1 1 calc R . . . .
C54 C 0.7530(5) 0.0553(5) 0.5231(2) 0.0473(13) Uani 1 1 d . . . . .
C10 C 0.9657(9) 0.3598(8) 0.2134(5) 0.0352(10) Uiso 0.5 1 d . . P N 1
H10A H 1.0135 0.3600 0.1855 0.042 Uiso 0.5 1 calc R . P N 1
H10B H 0.9918 0.4255 0.2445 0.042 Uiso 0.5 1 calc R . P N 1
C17 C 0.5210(9) 0.6335(8) 0.4520(4) 0.0326(10) Uiso 0.5 1 d . . P O 1
H17A H 0.5346 0.6668 0.4938 0.039 Uiso 0.5 1 calc R . P O 1
H17B H 0.4368 0.6201 0.4340 0.039 Uiso 0.5 1 calc R . P O 1
C11 C 0.9758(9) 0.2569(8) 0.2405(4) 0.0352(10) Uiso 0.5 1 d . . P N 1
H11A H 0.9300 0.1929 0.2121 0.042 Uiso 0.5 1 calc R . P N 1
H11B H 1.0572 0.2450 0.2519 0.042 Uiso 0.5 1 calc R . P N 1
C16 C 0.5831(9) 0.7106(7) 0.4209(4) 0.0326(10) Uiso 0.5 1 d . . P O 1
H16A H 0.6679 0.7149 0.4346 0.039 Uiso 0.5 1 calc R . P O 1
H16B H 0.5630 0.7829 0.4307 0.039 Uiso 0.5 1 calc R . P O 1
C58 C 0.7857(9) -0.0027(9) 0.5731(4) 0.090(3) Uani 1 1 d . . . . .
H58A H 0.8494 0.0530 0.5990 0.108 Uiso 0.5 1 calc R . P P 2
H58 H 0.7643 -0.0785 0.5511 0.108 Uiso 0.5 1 calc R . P Q 1
C5 C 0.2130(9) 0.0501(9) 0.2300(5) 0.0413(11) Uiso 0.5 1 d . . P M 1
H5A H 0.1698 -0.0196 0.2284 0.050 Uiso 0.5 1 calc R . P M 1
H5B H 0.1862 0.1056 0.2557 0.050 Uiso 0.5 1 calc R . P M 1
C12S C 0.9706(6) 0.7547(7) 0.4632(3) 0.0685(14) Uani 0.5 1 d . U P . .
H12S H 1.0135 0.8015 0.4986 0.082 Uiso 0.5 1 calc R . P . .
C7S C 0.9447(7) 0.6449(8) 0.4609(3) 0.0685(14) Uani 0.5 1 d G U P . .
H7S H 0.9702 0.6182 0.4947 0.082 Uiso 0.5 1 calc R . P . .
C8S C 0.8807(7) 0.5749(6) 0.4081(4) 0.0685(14) Uani 0.5 1 d G . P . .
H8S H 0.8633 0.5014 0.4066 0.082 Uiso 0.5 1 calc R . P . .
C9S C 0.8425(6) 0.6147(7) 0.3576(3) 0.0685(14) Uani 0.5 1 d G . P . .
H9S H 0.7997 0.5679 0.3222 0.082 Uiso 0.5 1 calc R . P . .
C10S C 0.8685(7) 0.7246(8) 0.3599(3) 0.0685(14) Uani 0.5 1 d G . P . .
H10S H 0.8429 0.7512 0.3261 0.082 Uiso 0.5 1 calc R . P . .
C11S C 0.9325(7) 0.7945(6) 0.4127(4) 0.0685(14) Uani 0.5 1 d G . P . .
H11S H 0.9498 0.8680 0.4142 0.082 Uiso 0.5 1 calc R . P . .
C5A C 0.2440(9) 0.0087(9) 0.1977(5) 0.0413(11) Uiso 0.5 1 d . . P M 2
H5AA H 0.2758 -0.0181 0.1645 0.050 Uiso 0.5 1 calc R . P M 2
H5AB H 0.1940 -0.0513 0.2031 0.050 Uiso 0.5 1 calc R . P M 2
O7 O 0.7157(4) 0.0007(4) 0.60999(18) 0.0586(11) Uani 1 1 d . . . . .
C57 C 0.5991(9) -0.0592(8) 0.5792(4) 0.093(3) Uani 1 1 d . U . . .
H57A H 0.5731 -0.0410 0.5414 0.140 Uiso 1 1 calc GR . . . .
H57B H 0.5449 -0.0406 0.6025 0.140 Uiso 1 1 calc GR . . . .
H57C H 0.6025 -0.1355 0.5733 0.140 Uiso 1 1 calc GR . . . .
O8B O 0.8494(9) -0.0769(7) 0.5627(4) 0.059(2) Uani 0.5 1 d . . P R 2
C59 C 0.9258(9) -0.0938(9) 0.6187(4) 0.098(3) Uani 1 1 d . U . . .
H59D H 1.0070 -0.0769 0.6193 0.148 Uiso 0.5 1 calc GR . P R 2
H59E H 0.9098 -0.1681 0.6209 0.148 Uiso 0.5 1 calc GR . P R 2
H59F H 0.9098 -0.0475 0.6520 0.148 Uiso 0.5 1 calc GR . P R 2
H59A H 0.9414 -0.1480 0.5884 0.148 Uiso 0.5 1 calc GR . P R 1
H59B H 0.8643 -0.1242 0.6334 0.148 Uiso 0.5 1 calc GR . P R 1
H59C H 0.9959 -0.0693 0.6506 0.148 Uiso 0.5 1 calc GR . P R 1
O8A O 0.8875(9) 0.0009(9) 0.5929(5) 0.068(3) Uani 0.5 1 d . . P R 1
C17A C 0.5794(9) 0.6529(8) 0.4575(4) 0.0326(10) Uiso 0.5 1 d . . P O 2
H17C H 0.5515 0.6760 0.4924 0.039 Uiso 0.5 1 calc R . P O 2
H17D H 0.6621 0.6828 0.4676 0.039 Uiso 0.5 1 calc R . P O 2
C16A C 0.5172(9) 0.7020(8) 0.4114(4) 0.0326(10) Uiso 0.5 1 d . . P O 2
H16C H 0.5385 0.7800 0.4241 0.039 Uiso 0.5 1 calc R . P O 2
H16D H 0.4333 0.6854 0.4068 0.039 Uiso 0.5 1 calc R . P O 2
C11A C 0.9949(9) 0.3274(8) 0.2529(4) 0.0352(10) Uiso 0.5 1 d . . P N 2
H11C H 1.0244 0.4028 0.2720 0.042 Uiso 0.5 1 calc R . P N 2
H11D H 1.0634 0.2906 0.2540 0.042 Uiso 0.5 1 calc R . P N 2
C10A C 0.9480(9) 0.3252(9) 0.1971(5) 0.0352(10) Uiso 0.5 1 d . . P N 2
H10C H 0.9480 0.2530 0.1743 0.042 Uiso 0.5 1 calc R . P N 2
H10D H 0.9994 0.3748 0.1847 0.042 Uiso 0.5 1 calc R . P N 2
C4A C 0.1740(10) 0.0912(9) 0.1838(5) 0.0413(11) Uiso 0.5 1 d . . P M 2
H4AA H 0.1399 0.1152 0.2165 0.050 Uiso 0.5 1 calc R . P M 2
H4AB H 0.1097 0.0593 0.1490 0.050 Uiso 0.5 1 calc R . P M 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hf Hf -6.1794 4.9776 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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 O2 82.79(11) . . ?
O6 Hf1 N9 72.68(11) . . ?
O6 Hf1 N7 126.77(12) . . ?
O6 Hf1 N11 90.40(11) . . ?
O6 Hf1 N13 157.36(12) . . ?
O4 Hf1 O6 83.36(11) . . ?
O4 Hf1 O2 84.57(11) . . ?
O4 Hf1 N9 116.26(12) . . ?
O4 Hf1 N7 74.32(11) . . ?
O4 Hf1 N11 162.77(12) . . ?
O4 Hf1 N13 104.21(11) . . ?
O2 Hf1 N9 144.82(12) . . ?
O2 Hf1 N7 139.81(12) . . ?
O2 Hf1 N11 78.71(11) . . ?
O2 Hf1 N13 76.84(11) . . ?
N9 Hf1 N7 75.20(12) . . ?
N9 Hf1 N11 76.69(12) . . ?
N9 Hf1 N13 120.25(12) . . ?
N7 Hf1 N11 121.67(12) . . ?
N7 Hf1 N13 75.82(12) . . ?
N11 Hf1 N13 76.11(12) . . ?
N3 Fe1 N2 156.22(14) . . ?
N3 Fe1 N4 79.12(14) . . ?
N3 Fe1 N5 86.06(14) . . ?
N3 Fe1 N1 86.28(14) . . ?
N3 Fe1 N6 112.31(14) . . ?
N2 Fe1 N4 89.34(14) . . ?
N2 Fe1 N1 79.13(13) . . ?
N2 Fe1 N6 87.82(14) . . ?
N4 Fe1 N6 88.42(14) . . ?
N5 Fe1 N2 111.27(14) . . ?
N5 Fe1 N4 154.79(15) . . ?
N5 Fe1 N1 85.99(14) . . ?
N5 Fe1 N6 78.43(14) . . ?
N1 Fe1 N4 112.98(14) . . ?
N1 Fe1 N6 154.52(15) . . ?
N6 O6 Hf1 123.7(2) . . ?
N4 O4 Hf1 124.9(2) . . ?
N2 O2 Hf1 124.6(2) . . ?
N3 O3 B1 111.3(3) . . ?
N5 O5 B1 111.6(3) . . ?
C27 N9 Hf1 123.2(3) . . ?
C27 N9 C34 107.8(3) . . ?
C34 N9 Hf1 123.2(3) . . ?
N1 O1 B1 111.4(3) . . ?
C26 N7 Hf1 121.3(3) . . ?
C19 N7 Hf1 123.5(3) . . ?
C19 N7 C26 107.5(3) . . ?
O3 N3 Fe1 123.6(2) . . ?
C7 N3 Fe1 118.8(3) . . ?
C7 N3 O3 116.8(3) . . ?
O2 N2 Fe1 125.7(2) . . ?
C2 N2 Fe1 117.8(3) . . ?
C2 N2 O2 116.2(3) . . ?
C42 N11 Hf1 124.4(3) . . ?
C42 N11 C35 107.9(3) . . ?
C35 N11 Hf1 123.6(3) . . ?
C34 N10 C35 122.8(4) . . ?
C43 N13 Hf1 122.9(3) . . ?
C50 N13 Hf1 124.2(3) . . ?
C50 N13 C43 107.8(3) . . ?
C26 N8 C27 121.9(4) . . ?
O4 N4 Fe1 126.6(2) . . ?
C8 N4 Fe1 117.3(3) . . ?
C8 N4 O4 114.9(3) . . ?
O5 N5 Fe1 123.1(2) . . ?
C13 N5 Fe1 119.2(3) . . ?
C13 N5 O5 116.7(3) . . ?
C43 N12 C42 122.3(4) . . ?
O1 N1 Fe1 123.1(2) . . ?
C1 N1 Fe1 118.6(3) . . ?
C1 N1 O1 116.8(3) . . ?
O6 N6 Fe1 126.1(2) . . ?
C14 N6 Fe1 117.4(3) . . ?
C14 N6 O6 115.9(3) . . ?
C19 N14 C50 122.3(4) . . ?
C25 C24 H24 121.4 . . ?
C23 C24 H24 121.4 . . ?
C23 C24 C25 117.1(4) . . ?
C24 C25 C26 132.3(4) . . ?
C24 C25 C20 121.6(4) . . ?
C20 C25 C26 106.1(4) . . ?
N2 C2 C1 112.7(3) . . ?
N2 C2 C3 124.4(4) . . ?
C1 C2 C3 122.9(4) . . ?
N3 C7 C8 111.5(3) . . ?
N3 C7 C12 126.5(4) . . ?
C8 C7 C12 122.0(4) . . ?
C33 C28 C27 106.5(4) . . ?
C33 C28 C29 120.7(4) . . ?
C29 C28 C27 132.8(4) . . ?
N9 C27 C28 109.9(4) . . ?
N8 C27 N9 127.4(4) . . ?
N8 C27 C28 122.7(4) . . ?
N7 C26 C25 109.9(4) . . ?
N8 C26 N7 127.6(4) . . ?
N8 C26 C25 122.4(4) . . ?
N1 C1 C2 111.5(3) . . ?
N1 C1 C6 126.6(4) . . ?
C2 C1 C6 121.8(4) . . ?
N11 C42 C41 109.5(4) . . ?
N12 C42 N11 127.9(4) . . ?
N12 C42 C41 122.5(4) . . ?
N11 C35 C36 109.6(4) . . ?
N10 C35 N11 127.4(4) . . ?
N10 C35 C36 122.9(4) . . ?
N9 C34 C33 109.3(4) . . ?
N10 C34 N9 128.7(4) . . ?
N10 C34 C33 122.0(4) . . ?
N5 C13 C14 112.2(4) . . ?
N5 C13 C18 125.2(4) . . ?
C14 C13 C18 122.6(4) . . ?
C41 C36 C35 105.9(4) . . ?
C37 C36 C35 132.6(4) . . ?
C37 C36 C41 121.5(4) . . ?
H9AA C9 H9AB 108.4 . . ?
H9BC C9 H9BD 107.7 . . ?
C8 C9 H9AA 110.0 . . ?
C8 C9 H9AB 110.0 . . ?
C8 C9 H9BC 108.8 . . ?
C8 C9 H9BD 108.8 . . ?
C8 C9 C10 108.4(5) . . ?
C10 C9 H9AA 110.0 . . ?
C10 C9 H9AB 110.0 . . ?
C10A C9 H9BC 108.8 . . ?
C10A C9 H9BD 108.8 . . ?
C10A C9 C8 113.7(5) . . ?
C33 C32 H32 121.7 . . ?
C31 C32 H32 121.7 . . ?
C31 C32 C33 116.7(5) . . ?
N4 C8 C7 112.6(4) . . ?
N4 C8 C9 124.4(4) . . ?
C7 C8 C9 123.0(4) . . ?
C2 C3 H3AA 109.2 . . ?
C2 C3 H3AB 109.2 . . ?
C2 C3 H3BC 109.5 . . ?
C2 C3 H3BD 109.5 . . ?
C2 C3 C4 111.8(5) . . ?
C2 C3 C4A 110.8(5) . . ?
H3AA C3 H3AB 107.9 . . ?
H3BC C3 H3BD 108.1 . . ?
C4 C3 H3AA 109.2 . . ?
C4 C3 H3AB 109.2 . . ?
C4A C3 H3BC 109.5 . . ?
C4A C3 H3BD 109.5 . . ?
N13 C43 C44 109.5(4) . . ?
N12 C43 N13 128.3(4) . . ?
N12 C43 C44 122.1(4) . . ?
C36 C41 C42 106.9(4) . . ?
C40 C41 C42 132.1(4) . . ?
C40 C41 C36 121.0(4) . . ?
C7 C12 H12A 109.4 . . ?
C7 C12 H12B 109.4 . . ?
C7 C12 H12C 110.4 . . ?
C7 C12 H12D 110.4 . . ?
C7 C12 C11 111.3(5) . . ?
C7 C12 C11A 106.6(5) . . ?
H12A C12 H12B 108.0 . . ?
H12C C12 H12D 108.6 . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
C11A C12 H12C 110.4 . . ?
C11A C12 H12D 110.4 . . ?
C28 C33 C34 106.6(4) . . ?
C32 C33 C28 122.1(4) . . ?
C32 C33 C34 131.3(4) . . ?
C49 C44 C43 106.2(4) . . ?
C49 C44 C45 121.5(4) . . ?
C45 C44 C43 132.3(4) . . ?
C28 C29 H29 121.3 . . ?
C30 C29 C28 117.4(4) . . ?
C30 C29 H29 121.3 . . ?
N7 C19 C20 109.6(4) . . ?
N14 C19 N7 127.8(4) . . ?
N14 C19 C20 122.6(4) . . ?
C29 C30 H30 119.3 . . ?
C29 C30 C31 121.4(5) . . ?
C31 C30 H30 119.3 . . ?
C25 C20 C19 106.8(4) . . ?
C21 C20 C25 121.1(4) . . ?
C21 C20 C19 132.2(4) . . ?
C51 C52 H52 119.1 . . ?
C51 C52 C53 121.9(4) . . ?
C53 C52 H52 119.1 . . ?
C20 C21 H21 121.4 . . ?
C22 C21 C20 117.2(4) . . ?
C22 C21 H21 121.4 . . ?
C44 C49 C50 107.0(4) . . ?
C48 C49 C44 121.9(4) . . ?
C48 C49 C50 131.1(4) . . ?
C52 C51 B1 121.6(4) . . ?
C56 C51 C52 116.7(4) . . ?
C56 C51 B1 121.7(4) . . ?
C41 C40 H40 121.3 . . ?
C39 C40 C41 117.3(5) . . ?
C39 C40 H40 121.3 . . ?
H15A C15 H15B 108.3 . . ?
H15C C15 H15D 107.7 . . ?
C14 C15 H15A 109.9 . . ?
C14 C15 H15B 109.9 . . ?
C14 C15 H15C 108.8 . . ?
C14 C15 H15D 108.8 . . ?
C14 C15 C16 108.8(5) . . ?
C14 C15 C16A 113.6(5) . . ?
C16 C15 H15A 109.9 . . ?
C16 C15 H15B 109.9 . . ?
C16A C15 H15C 108.8 . . ?
C16A C15 H15D 108.8 . . ?
C36 C37 H37 121.6 . . ?
C36 C37 C38 116.9(5) . . ?
C38 C37 H37 121.6 . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.5(4) . . ?
C23 C22 H22 119.3 . . ?
C44 C45 H45 121.6 . . ?
C46 C45 C44 116.7(5) . . ?
C46 C45 H45 121.6 . . ?
C24 C23 C22 121.5(4) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
N6 C14 C13 112.3(4) . . ?
N6 C14 C15 125.4(4) . . ?
C13 C14 C15 122.4(4) . . ?
N13 C50 C49 109.3(4) . . ?
N14 C50 N13 127.9(4) . . ?
N14 C50 C49 122.8(4) . . ?
C51 C56 H56 119.1 . . ?
C51 C56 C55 121.8(5) . . ?
C55 C56 H56 119.1 . . ?
C1 C6 H6AA 109.8 . . ?
C1 C6 H6AB 109.8 . . ?
C1 C6 H6BC 109.7 . . ?
C1 C6 H6BD 109.7 . . ?
C1 C6 C5 109.2(5) . . ?
C1 C6 C5A 109.9(5) . . ?
H6AA C6 H6AB 108.3 . . ?
H6BC C6 H6BD 108.2 . . ?
C5 C6 H6AA 109.8 . . ?
C5 C6 H6AB 109.8 . . ?
C5A C6 H6BC 109.7 . . ?
C5A C6 H6BD 109.7 . . ?
C13 C18 H18A 109.4 . . ?
C13 C18 H18B 109.4 . . ?
C13 C18 H18C 109.4 . . ?
C13 C18 H18D 109.4 . . ?
C13 C18 C17 111.3(5) . . ?
C13 C18 C17A 111.1(5) . . ?
H18A C18 H18B 108.0 . . ?
H18C C18 H18D 108.0 . . ?
C17 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
C17A C18 H18C 109.4 . . ?
C17A C18 H18D 109.4 . . ?
C32 C31 C30 121.7(5) . . ?
C32 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?
C45 C46 H46 119.3 . . ?
C45 C46 C47 121.5(5) . . ?
C47 C46 H46 119.3 . . ?
C5S C6S H6S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C1S C6S H6S 120.0 . . ?
C6S C5S H5S 120.0 . . ?
C4S C5S C6S 120.0 . . ?
C4S C5S H5S 120.0 . . ?
C5S C4S H4S 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C3S C4S H4S 120.0 . . ?
C4S C3S H3S 120.0 . . ?
C4S C3S C2S 120.0 . . ?
C2S C3S H3S 120.0 . . ?
C3S C2S H2S 120.0 . . ?
C1S C2S C3S 120.0 . . ?
C1S C2S H2S 120.0 . . ?
C6S C1S H1S 120.0 . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S H1S 120.0 . . ?
C52 C53 H53 119.9 . . ?
C54 C53 C52 120.1(5) . . ?
C54 C53 H53 119.9 . . ?
C37 C38 H38 119.1 . . ?
C39 C38 C37 121.9(5) . . ?
C39 C38 H38 119.1 . . ?
C49 C48 H48 121.5 . . ?
C49 C48 C47 117.0(5) . . ?
C47 C48 H48 121.5 . . ?
O3 B1 O1 109.6(3) . . ?
O3 B1 C51 110.1(3) . . ?
O5 B1 O3 110.8(3) . . ?
O5 B1 O1 109.5(3) . . ?
O5 B1 C51 108.3(3) . . ?
O1 B1 C51 108.5(3) . . ?
C3 C4 H4A 109.9 . . ?
C3 C4 H4B 109.9 . . ?
C3 C4 C5 109.0(8) . . ?
H4A C4 H4B 108.3 . . ?
C5 C4 H4A 109.9 . . ?
C5 C4 H4B 109.9 . . ?
C46 C47 H47 119.3 . . ?
C48 C47 C46 121.4(5) . . ?
C48 C47 H47 119.3 . . ?
C40 C39 C38 121.3(5) . . ?
C40 C39 H39 119.3 . . ?
C38 C39 H39 119.3 . . ?
C56 C55 H55 119.8 . . ?
C54 C55 C56 120.5(5) . . ?
C54 C55 H55 119.8 . . ?
C53 C54 C58 119.7(6) . . ?
C55 C54 C53 119.0(5) . . ?
C55 C54 C58 121.2(6) . . ?
C9 C10 H10A 110.6 . . ?
C9 C10 H10B 110.6 . . ?
H10A C10 H10B 108.7 . . ?
C11 C10 C9 105.9(7) . . ?
C11 C10 H10A 110.6 . . ?
C11 C10 H10B 110.6 . . ?
C18 C17 H17A 110.0 . . ?
C18 C17 H17B 110.0 . . ?
C18 C17 C16 108.3(7) . . ?
H17A C17 H17B 108.4 . . ?
C16 C17 H17A 110.0 . . ?
C16 C17 H17B 110.0 . . ?
C12 C11 C10 105.1(7) . . ?
C12 C11 H11A 110.7 . . ?
C12 C11 H11B 110.7 . . ?
C10 C11 H11A 110.7 . . ?
C10 C11 H11B 110.7 . . ?
H11A C11 H11B 108.8 . . ?
C15 C16 H16A 109.8 . . ?
C15 C16 H16B 109.8 . . ?
C17 C16 C15 109.2(7) . . ?
C17 C16 H16A 109.8 . . ?
C17 C16 H16B 109.8 . . ?
H16A C16 H16B 108.3 . . ?
C54 C58 H58A 97.1 . . ?
C54 C58 H58 100.8 . . ?
O7 C58 C54 116.6(6) . . ?
O7 C58 H58A 97.1 . . ?
O7 C58 H58 100.8 . . ?
O8B C58 C54 113.4(7) . . ?
O8B C58 H58A 97.1 . . ?
O8B C58 O7 125.5(7) . . ?
O8A C58 C54 114.8(8) . . ?
O8A C58 H58 100.8 . . ?
O8A C58 O7 118.4(9) . . ?
C6 C5 H5A 110.0 . . ?
C6 C5 H5B 110.0 . . ?
C4 C5 C6 108.4(8) . . ?
C4 C5 H5A 110.0 . . ?
C4 C5 H5B 110.0 . . ?
H5A C5 H5B 108.4 . . ?
C7S C12S H12S 120.0 . . ?
C7S C12S C11S 120.0 . . ?
C11S C12S H12S 120.0 . . ?
C12S C7S H7S 120.0 . . ?
C8S C7S C12S 120.0 . . ?
C8S C7S H7S 120.0 . . ?
C7S C8S H8S 120.0 . . ?
C7S C8S C9S 120.0 . . ?
C9S C8S H8S 120.0 . . ?
C8S C9S H9S 120.0 . . ?
C10S C9S C8S 120.0 . . ?
C10S C9S H9S 120.0 . . ?
C9S C10S H10S 120.0 . . ?
C9S C10S C11S 120.0 . . ?
C11S C10S H10S 120.0 . . ?
C12S C11S H11S 120.0 . . ?
C10S C11S C12S 120.0 . . ?
C10S C11S H11S 120.0 . . ?
C6 C5A H5AA 109.0 . . ?
C6 C5A H5AB 109.0 . . ?
H5AA C5A H5AB 107.8 . . ?
C4A C5A C6 112.7(8) . . ?
C4A C5A H5AA 109.0 . . ?
C4A C5A H5AB 109.0 . . ?
C58 O7 C57 110.7(7) . . ?
O7 C57 H57A 109.5 . . ?
O7 C57 H57B 109.5 . . ?
O7 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C58 O8B C59 111.4(8) . . ?
O8B C59 H59D 109.5 . . ?
O8B C59 H59E 109.5 . . ?
O8B C59 H59F 109.5 . . ?
H59D C59 H59E 109.5 . . ?
H59D C59 H59F 109.5 . . ?
H59E C59 H59F 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O8A C59 H59A 109.5 . . ?
O8A C59 H59B 109.5 . . ?
O8A C59 H59C 109.5 . . ?
C58 O8A C59 116.3(10) . . ?
C18 C17A H17C 107.7 . . ?
C18 C17A H17D 107.7 . . ?
H17C C17A H17D 107.1 . . ?
C16A C17A C18 118.5(8) . . ?
C16A C17A H17C 107.7 . . ?
C16A C17A H17D 107.7 . . ?
C15 C16A H16C 108.7 . . ?
C15 C16A H16D 108.7 . . ?
C17A C16A C15 114.2(8) . . ?
C17A C16A H16C 108.7 . . ?
C17A C16A H16D 108.7 . . ?
H16C C16A H16D 107.6 . . ?
C12 C11A H11C 106.3 . . ?
C12 C11A H11D 106.3 . . ?
H11C C11A H11D 106.4 . . ?
C10A C11A C12 124.3(9) . . ?
C10A C11A H11C 106.3 . . ?
C10A C11A H11D 106.3 . . ?
C9 C10A H10C 107.7 . . ?
C9 C10A H10D 107.7 . . ?
C11A C10A C9 118.4(9) . . ?
C11A C10A H10C 107.7 . . ?
C11A C10A H10D 107.7 . . ?
H10C C10A H10D 107.1 . . ?
C3 C4A H4AA 108.5 . . ?
C3 C4A H4AB 108.5 . . ?
C5A C4A C3 115.3(9) . . ?
C5A C4A H4AA 108.5 . . ?
C5A C4A H4AB 108.5 . . ?
H4AA C4A H4AB 107.5 . . ?
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 2.089(3) . ?
Hf1 O4 2.074(3) . ?
Hf1 O2 2.108(3) . ?
Hf1 N9 2.236(3) . ?
Hf1 N7 2.240(3) . ?
Hf1 N11 2.241(3) . ?
Hf1 N13 2.244(3) . ?
Fe1 N3 1.905(3) . ?
Fe1 N2 1.907(3) . ?
Fe1 N4 1.914(3) . ?
Fe1 N5 1.906(3) . ?
Fe1 N1 1.910(3) . ?
Fe1 N6 1.936(3) . ?
O6 N6 1.360(4) . ?
O4 N4 1.367(4) . ?
O2 N2 1.354(4) . ?
O3 N3 1.384(4) . ?
O3 B1 1.500(6) . ?
O5 N5 1.381(4) . ?
O5 B1 1.497(5) . ?
N9 C27 1.371(5) . ?
N9 C34 1.381(5) . ?
O1 N1 1.382(4) . ?
O1 B1 1.506(5) . ?
N7 C26 1.377(5) . ?
N7 C19 1.376(5) . ?
N3 C7 1.310(5) . ?
N2 C2 1.311(5) . ?
N11 C42 1.372(5) . ?
N11 C35 1.376(5) . ?
N10 C35 1.326(6) . ?
N10 C34 1.322(5) . ?
N13 C43 1.383(5) . ?
N13 C50 1.372(5) . ?
N8 C27 1.328(5) . ?
N8 C26 1.323(5) . ?
N4 C8 1.315(5) . ?
N5 C13 1.294(5) . ?
N12 C42 1.330(6) . ?
N12 C43 1.319(6) . ?
N1 C1 1.306(5) . ?
N6 C14 1.305(5) . ?
N14 C19 1.323(6) . ?
N14 C50 1.330(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.394(6) . ?
C24 C23 1.384(6) . ?
C25 C26 1.455(6) . ?
C25 C20 1.396(6) . ?
C2 C1 1.444(5) . ?
C2 C3 1.492(6) . ?
C7 C8 1.442(5) . ?
C7 C12 1.496(6) . ?
C28 C27 1.452(6) . ?
C28 C33 1.395(6) . ?
C28 C29 1.397(6) . ?
C1 C6 1.495(6) . ?
C42 C41 1.450(6) . ?
C35 C36 1.457(6) . ?
C34 C33 1.458(6) . ?
C13 C14 1.441(6) . ?
C13 C18 1.487(6) . ?
C36 C41 1.401(6) . ?
C36 C37 1.384(6) . ?
C9 H9AA 0.9700 . ?
C9 H9AB 0.9700 . ?
C9 H9BC 0.9700 . ?
C9 H9BD 0.9700 . ?
C9 C8 1.493(6) . ?
C9 C10 1.632(11) . ?
C9 C10A 1.486(11) . ?
C32 H32 0.9300 . ?
C32 C33 1.393(6) . ?
C32 C31 1.392(7) . ?
C3 H3AA 0.9700 . ?
C3 H3AB 0.9700 . ?
C3 H3BC 0.9700 . ?
C3 H3BD 0.9700 . ?
C3 C4 1.536(12) . ?
C3 C4A 1.537(13) . ?
C43 C44 1.459(6) . ?
C41 C40 1.399(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C12 H12D 0.9700 . ?
C12 C11 1.520(10) . ?
C12 C11A 1.577(11) . ?
C44 C49 1.392(6) . ?
C44 C45 1.396(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.392(7) . ?
C19 C20 1.454(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.394(8) . ?
C20 C21 1.392(6) . ?
C52 H52 0.9300 . ?
C52 C51 1.390(6) . ?
C52 C53 1.397(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.391(7) . ?
C49 C50 1.460(6) . ?
C49 C48 1.382(7) . ?
C51 C56 1.383(7) . ?
C51 B1 1.597(6) . ?
C40 H40 0.9300 . ?
C40 C39 1.385(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C15 H15D 0.9700 . ?
C15 C14 1.494(6) . ?
C15 C16 1.570(10) . ?
C15 C16A 1.509(10) . ?
C37 H37 0.9300 . ?
C37 C38 1.398(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.394(7) . ?
C45 H45 0.9300 . ?
C45 C46 1.391(7) . ?
C23 H23 0.9300 . ?
C56 H56 0.9300 . ?
C56 C55 1.396(7) . ?
C6 H6AA 0.9700 . ?
C6 H6AB 0.9700 . ?
C6 H6BC 0.9700 . ?
C6 H6BD 0.9700 . ?
C6 C5 1.554(11) . ?
C6 C5A 1.553(11) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C18 H18D 0.9700 . ?
C18 C17 1.498(10) . ?
C18 C17A 1.534(10) . ?
C31 H31 0.9300 . ?
C46 H46 0.9300 . ?
C46 C47 1.401(9) . ?
C6S H6S 0.9300 . ?
C6S C5S 1.3900 . ?
C6S C1S 1.3900 . ?
C5S H5S 0.9300 . ?
C5S C4S 1.3900 . ?
C4S H4S 0.9300 . ?
C4S C3S 1.3900 . ?
C3S H3S 0.9300 . ?
C3S C2S 1.3900 . ?
C2S H2S 0.9300 . ?
C2S C1S 1.3900 . ?
C1S H1S 0.9300 . ?
C53 H53 0.9300 . ?
C53 C54 1.374(8) . ?
C38 H38 0.9300 . ?
C38 C39 1.387(8) . ?
C48 H48 0.9300 . ?
C48 C47 1.392(8) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.545(15) . ?
C47 H47 0.9300 . ?
C39 H39 0.9300 . ?
C55 H55 0.9300 . ?
C55 C54 1.374(8) . ?
C54 C58 1.514(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.572(14) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C16 1.569(13) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C58 H58A 0.9800 . ?
C58 H58 0.9800 . ?
C58 O7 1.340(8) . ?
C58 O8B 1.284(11) . ?
C58 O8A 1.177(13) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C12S H12S 0.9300 . ?
C12S C7S 1.3900 . ?
C12S C11S 1.3900 . ?
C7S H7S 0.9300 . ?
C7S C8S 1.3900 . ?
C8S H8S 0.9300 . ?
C8S C9S 1.3900 . ?
C9S H9S 0.9300 . ?
C9S C10S 1.3900 . ?
C10S H10S 0.9300 . ?
C10S C11S 1.3900 . ?
C11S H11S 0.9300 . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C5A C4A 1.437(15) . ?
O7 C57 1.457(10) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
O8B C59 1.489(11) . ?
C59 H59D 0.9600 . ?
C59 H59E 0.9600 . ?
C59 H59F 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C59 O8A 1.516(12) . ?
C17A H17C 0.9700 . ?
C17A H17D 0.9700 . ?
C17A C16A 1.451(13) . ?
C16A H16C 0.9700 . ?
C16A H16D 0.9700 . ?
C11A H11C 0.9700 . ?
C11A H11D 0.9700 . ?
C11A C10A 1.307(14) . ?
C10A H10C 0.9700 . ?
C10A H10D 0.9700 . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.067 0.783 0.133 7 0 ' '
2 0.500 1.000 1.000 289 64 ' '
3 0.503 0.106 0.658 10 1 ' '
4 0.497 0.894 0.342 10 1 ' '
5 0.933 0.217 0.867 7 0 ' '
