#------------------------------------------------------------------------------
#$Date: 2020-01-04 05:36:38 +0200 (Sat, 04 Jan 2020) $
#$Revision: 246564 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/91/4129163.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_4129163
loop_
_publ_author_name
'Berdiell, Izar Capel'
'Hochdörffer, Tim'
'Desplanches, Cédric'
'Kulmaczewski, Rafal'
'Shahid, Namrah'
'Wolny, Juliusz A.'
'Warriner, Stuart L.'
'Cespedes, Oscar'
'Schünemann, Volker'
'Chastanet, Guillaume'
'Halcrow, Malcolm A.'
_publ_section_title
;
 Supramolecular Iron Metallocubanes Exhibiting Site-Selective Thermal and
 Light-Induced Spin-Crossover.
;
_journal_issue                   47
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18759
_journal_page_last               18770
_journal_paper_doi               10.1021/jacs.9b08862
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety
'C144 H132 Fe8 N72 O12, H12 Fe O6, 7(B F4), 1.8(C2 H3 N), 1.3(C4 H10 O)'
_chemical_formula_sum            'C152.8 H162.4 B7 F28 Fe9 N73.8 O19.3'
_chemical_formula_weight         4451.89
_chemical_name_systematic
;
Dodecakis-[4,6-di(4-methylpyrazol-1-yl)-2-hydroxypyrimidinate]octa-iron(II) 
hexa-aqua-iron(III) hepta-tetrafluoroborate acetonitrile diethyl ether solvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-03-15
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.569(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.4969(5)
_cell_length_b                   24.4003(11)
_cell_length_c                   25.9749(5)
_cell_measurement_reflns_used    15846
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      73.41
_cell_measurement_theta_min      3.87
_cell_volume                     10965.7(6)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      250(2)
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            45815
_diffrn_reflns_theta_full        73.65
_diffrn_reflns_theta_max         73.65
_diffrn_reflns_theta_min         3.38
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.448
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4542
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.301
_refine_diff_density_min         -0.946
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1380
_refine_ls_number_reflns         21426
_refine_ls_number_restraints     131
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0710
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1487P)²+8.9273P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2067
_refine_ls_wR_factor_ref         0.2233
_reflns_number_gt                17195
_reflns_number_total             21426
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9b08862_si_010.cif
_cod_data_source_block           161-250
_cod_depositor_comments
'Adding full bibliography for 4129157--4129168.cif.'
_cod_original_formula_sum        'C152.80 H162.40 B7 F28 Fe9 N73.80 O19.30'
_cod_database_code               4129163
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B23A-F24A = B23A-F25A = B23A-F26A = B23A-F27A
 1.37 with sigma of 0.02
 B23B-F24B = B23B-F25B = B23B-F26B = B23B-F27B
 1.37 with sigma of 0.02
 F24A-F25A = F24A-F26A = F24A-F27A = F25A-F26A = F25A-F27A = F26A-F27A
 2.24 with sigma of 0.02
 F24B-F25B = F24B-F26B = F24B-F27B = F25B-F26B = F25B-F27B = F26B-F27B
 2.24 with sigma of 0.02
 B28A-F29A = B28A-F30A = B28A-F31A = B28A-F32A
 1.37 with sigma of 0.02
 B28B-F29B = B28B-F30B = B28B-F31B = B28B-F32B
 1.37 with sigma of 0.02
 F29A-F30A = F29A-F31A = F29A-F32A = F30A-F31A = F30A-F32A = F31A-F32A
 2.24 with sigma of 0.02
 F29B-F30B = F29B-F31B = F29B-F32B = F30B-F31B = F30B-F32B = F31B-F32B
 2.24 with sigma of 0.02
 B33A-F34A = B33A-F35A = B33A-F36A = B33A-F37A
 1.37 with sigma of 0.02
 B33B-F34B = B33B-F35B = B33B-F36B = B33B-F37B
 1.37 with sigma of 0.02
 F34A-F35A = F34A-F36A = F34A-F37A = F35A-F36A = F35A-F37A = F36A-F37A
 2.24 with sigma of 0.02
 F34B-F35B = F34B-F36B = F34B-F37B = F35B-F36B = F35B-F37B = F36B-F37B
 2.24 with sigma of 0.02
 B38A-F39A = B38A-F40A = B38A-F41A = B38A-F42A
 1.37 with sigma of 0.02
 B38B-F39B = B38B-F40B = B38B-F41B = B38B-F42B
 1.37 with sigma of 0.02
 B38C-F39C = B38C-F40C = B38C-F41C = B38C-F42C
 1.37 with sigma of 0.02
 F39A-F40A = F39A-F41A = F39A-F42A = F40A-F41A = F40A-F42A = F41A-F42A
 2.24 with sigma of 0.02
 F39B-F40B = F39B-F41B = F39B-F42B = F40B-F41B = F40B-F42B = F41B-F42B
 2.24 with sigma of 0.02
 F39C-F40C = F39C-F41C = F39C-F42C = F40C-F41C = F40C-F42C = F41C-F42C
 2.24 with sigma of 0.02
 C149-C150 = C152-C153 = C154-C155 = C157-C158
 1.52 with sigma of 0.02
 C150-O151 = O151-C152 = C155-O156 = O156-C157
 1.43 with sigma of 0.02
 C150-C152 = C155-C157
 2.34 with sigma of 0.02
 C149-O151 = O151-C153 = C154-O156 = O156-C158
 2.42 with sigma of 0.02
 C143-C144 = C146-C147 = C159-C160 = C162-C163
 1.48 with sigma of 0.02
 C144-N145 = C147-N148 = C160-N161 = C163-N164
 1.15 with sigma of 0.02
 C143-N145 = C146-N148 = C159-N161 = C162-N164
 2.63 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F39A \\sim F40A \\sim F41A \\sim F42A \\sim F39B \\sim F40B \\sim F41B \\sim F42B \\sim F39C \\sim F40C \\sim F41C \\sim F42C: within 1.7A with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: B23A(0.67) F24A(0.67) F25A(0.67) F26A(0.67) F27A(0.67) B23B(0.33)
 F24B(0.33) F25B(0.33) F26B(0.33) F27B(0.33) B28A(0.67) F29A(0.67) F30A(0.67)
 F31A(0.67) F32A(0.67) B28B(0.33) F29B(0.33) F30B(0.33) F31B(0.33) F32B(0.33)
 B33A(0.5) F34A(0.5) F35A(0.5) F36A(0.5) F37A(0.5) B33B(0.5) F34B(0.5)
 F35B(0.5) F36B(0.5) F37B(0.5) B38A(0.17) F39A(0.17) F40A(0.17) F41A(0.17)
 F42A(0.17) B38B(0.17) F39B(0.17) F40B(0.17) F41B(0.17) F42B(0.17) B38C(0.16)
 F39C(0.16) F40C(0.16) F41C(0.16) F42C(0.16) C143(0.3) H14D(0.3) H14E(0.3)
 H14F(0.3) C144(0.3) N145(0.3) N148(0.2) C147(0.2) C146(0.2) H14G(0.2)
 H14H(0.2) H14I(0.2) C149(0.15) H14A(0.15) H14B(0.15) H14C(0.15) O151(0.15)
 C152(0.15) H15A(0.15) H15B(0.15) C153(0.15) H15C(0.15) H15D(0.15) H15E(0.15)
 C154(0.5) H15H(0.5) H15I(0.5) H15J(0.5) C155(0.5) H15K(0.5) H15L(0.5)
 O156(0.5) C157(0.5) H15M(0.5) H15N(0.5) C158(0.5) H15O(0.5) H15P(0.5)
 H15Q(0.5) C150(0.15) H15F(0.15) H15G(0.15) C159(0.2) H15R(0.2) H15S(0.2)
 H15T(0.2) C160(0.2) N161(0.2) C162(0.2) H16A(0.2) H16B(0.2) H16C(0.2)
 C163(0.2) N164(0.2)
5.a Secondary CH2 refined with riding coordinates:
 C152(H15A,H15B), C155(H15K,H15L), C157(H15M,H15N), C150(H15F,H15G)
5.b Me refined with riding coordinates:
 C149(H14A,H14B,H14C), C153(H15C,H15D,H15E), C154(H15H,H15I,H15J), C158(H15O,
 H15P,H15Q)
5.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C18(H18), C20(H20), C24(H24), C26(H26), C32(H32), C37(H37),
 C39(H39), C43(H43), C45(H45), C51(H51), C56(H56), C58(H58), C62(H62), C64(H64),
  C70(H70), C75(H75), C77(H77), C81(H81), C83(H83), C89(H89), C94(H94),
 C96(H96), C100(H100), C102(H102), C108(H108), C113(H113), C115(H115),
 C119(H119), C121(H121)
5.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C27(H27A,H27B,H27C), C40(H40A,H40B,H40C), C46(H46A,H46B,
 H46C), C59(H59A,H59B,H59C), C65(H65A,H65B,H65C), C78(H78A,H78B,H78C), C84(H84A,
 H84B,H84C), C97(H97A,H97B,H97C), C103(H10A,H10B,H10C), C116(H11A,H11B,H11C),
 C122(H12A,H12B,H12C), C143(H14D,H14E,H14F), C146(H14G,H14H,H14I), C159(H15R,
 H15S,H15T), C162(H16A,H16B,H16C)
;
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 '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
Fe1 Fe 0.35938(3) 0.28726(3) 0.47462(2) 0.03471(15) Uani 1 1 d . . .
Fe2 Fe 0.33697(3) 0.46958(2) 0.30399(2) 0.03400(15) Uani 1 1 d . . .
Fe3 Fe 0.68824(3) 0.53578(2) 0.35823(2) 0.03285(15) Uani 1 1 d . . .
Fe4 Fe 0.28579(3) 0.64868(2) 0.46955(2) 0.03260(15) Uani 1 1 d . . .
Fe5 Fe 0.5000 0.5000 0.5000 0.03249(19) Uani 1 2 d S . .
O6 O 0.48557(17) 0.55749(12) 0.44479(11) 0.0402(6) Uani 1 1 d . . .
O7 O 0.51711(16) 0.44382(12) 0.44677(12) 0.0421(6) Uani 1 1 d . . .
O8 O 0.38687(16) 0.48483(12) 0.48756(11) 0.0394(6) Uani 1 1 d . . .
O9 O 0.40356(16) 0.38537(12) 0.39859(12) 0.0424(6) Uani 1 1 d . . .
C10 C 0.3317(2) 0.38351(16) 0.39418(14) 0.0330(7) Uani 1 1 d . . .
N11 N 0.29675(18) 0.34591(13) 0.42232(12) 0.0340(7) Uani 1 1 d . . .
C12 C 0.2201(2) 0.34344(17) 0.41436(15) 0.0361(8) Uani 1 1 d . . .
C13 C 0.1724(2) 0.37639(18) 0.38101(16) 0.0412(9) Uani 1 1 d . . .
H13 H 0.1176 0.3748 0.3775 0.049 Uiso 1 1 calc R . .
C14 C 0.2114(2) 0.41205(16) 0.35300(15) 0.0357(8) Uani 1 1 d . . .
N15 N 0.28782(18) 0.41735(13) 0.35868(12) 0.0339(6) Uani 1 1 d . . .
N16 N 0.1886(2) 0.30078(15) 0.44161(13) 0.0402(7) Uani 1 1 d . . .
N17 N 0.2369(2) 0.26665(16) 0.47179(14) 0.0448(8) Uani 1 1 d . . .
C18 C 0.1919(3) 0.2291(2) 0.48783(18) 0.0507(11) Uani 1 1 d . . .
H18 H 0.2103 0.1996 0.5101 0.061 Uiso 1 1 calc R . .
C19 C 0.1139(3) 0.2376(2) 0.46832(18) 0.0508(11) Uani 1 1 d . . .
C20 C 0.1133(3) 0.2837(2) 0.43850(18) 0.0487(10) Uani 1 1 d . . .
H20 H 0.0692 0.3007 0.4192 0.058 Uiso 1 1 calc R . .
C21 C 0.0459(3) 0.2034(3) 0.4779(2) 0.0682(15) Uani 1 1 d . . .
H21A H -0.0021 0.2232 0.4657 0.102 Uiso 1 1 calc R . .
H21B H 0.0493 0.1960 0.5152 0.102 Uiso 1 1 calc R . .
H21C H 0.0462 0.1687 0.4589 0.102 Uiso 1 1 calc R . .
N22 N 0.17128(19) 0.44336(14) 0.31210(14) 0.0394(7) Uani 1 1 d . . .
N23 N 0.2125(2) 0.46881(15) 0.27880(15) 0.0429(8) Uani 1 1 d . . .
C24 C 0.1602(3) 0.4885(2) 0.2411(2) 0.0520(11) Uani 1 1 d . . .
H24 H 0.1724 0.5083 0.2120 0.062 Uiso 1 1 calc R . .
C25 C 0.0851(3) 0.4763(2) 0.2495(2) 0.0535(11) Uani 1 1 d . . .
C26 C 0.0938(3) 0.4471(2) 0.2951(2) 0.0517(11) Uani 1 1 d . . .
H26 H 0.0535 0.4323 0.3116 0.062 Uiso 1 1 calc R . .
C27 C 0.0118(4) 0.4916(3) 0.2146(3) 0.0818(19) Uani 1 1 d . . .
H27A H -0.0128 0.4585 0.1985 0.123 Uiso 1 1 calc R . .
H27B H 0.0238 0.5166 0.1874 0.123 Uiso 1 1 calc R . .
H27C H -0.0235 0.5098 0.2352 0.123 Uiso 1 1 calc R . .
O28 O 0.32590(17) 0.40109(11) 0.52927(10) 0.0373(6) Uani 1 1 d . . .
C29 C 0.3516(2) 0.36939(15) 0.56511(14) 0.0319(7) Uani 1 1 d . . .
N30 N 0.36854(18) 0.31643(13) 0.55345(12) 0.0342(7) Uani 1 1 d . . .
C31 C 0.3963(2) 0.28322(17) 0.59207(16) 0.0399(9) Uani 1 1 d . . .
C32 C 0.4101(3) 0.29782(19) 0.64403(17) 0.0464(10) Uani 1 1 d . . .
H32 H 0.4326 0.2738 0.6709 0.056 Uiso 1 1 calc R . .
C33 C 0.3877(2) 0.35110(18) 0.65303(16) 0.0395(9) Uani 1 1 d . . .
N34 N 0.36034(18) 0.38708(13) 0.61641(12) 0.0338(6) Uani 1 1 d . . .
N35 N 0.4090(2) 0.22877(15) 0.57639(15) 0.0477(9) Uani 1 1 d . . .
N36 N 0.3893(2) 0.21547(15) 0.52580(15) 0.0469(8) Uani 1 1 d . . .
C37 C 0.3986(4) 0.1618(2) 0.5228(2) 0.0617(13) Uani 1 1 d . . .
H37 H 0.3891 0.1412 0.4915 0.074 Uiso 1 1 calc R . .
C38 C 0.4245(5) 0.1394(2) 0.5720(3) 0.0768(18) Uani 1 1 d . . .
C39 C 0.4312(4) 0.1835(2) 0.6051(2) 0.0728(17) Uani 1 1 d . . .
H39 H 0.4484 0.1825 0.6416 0.087 Uiso 1 1 calc R . .
C40 C 0.4419(7) 0.0793(3) 0.5841(4) 0.115(3) Uani 1 1 d . . .
H40A H 0.4885 0.0764 0.6100 0.173 Uiso 1 1 calc R . .
H40B H 0.4502 0.0603 0.5522 0.173 Uiso 1 1 calc R . .
H40C H 0.3982 0.0626 0.5979 0.173 Uiso 1 1 calc R . .
N41 N 0.3893(2) 0.36999(16) 0.70404(13) 0.0460(8) Uani 1 1 d . . .
N42 N 0.3494(2) 0.41624(16) 0.71180(14) 0.0481(9) Uani 1 1 d . . .
C43 C 0.3609(4) 0.4230(3) 0.76301(18) 0.0662(15) Uani 1 1 d . . .
H43 H 0.3392 0.4519 0.7805 0.079 Uiso 1 1 calc R . .
C44 C 0.4096(4) 0.3820(3) 0.7884(2) 0.0736(17) Uani 1 1 d . . .
C45 C 0.4248(4) 0.3487(3) 0.74989(19) 0.0677(15) Uani 1 1 d . . .
H45 H 0.4549 0.3162 0.7540 0.081 Uiso 1 1 calc R . .
C46 C 0.4352(7) 0.3757(4) 0.8464(2) 0.119(3) Uani 1 1 d . . .
H46A H 0.3909 0.3652 0.8632 0.178 Uiso 1 1 calc R . .
H46B H 0.4562 0.4106 0.8609 0.178 Uiso 1 1 calc R . .
H46C H 0.4751 0.3473 0.8526 0.178 Uiso 1 1 calc R . .
O47 O 0.52534(16) 0.33936(11) 0.53415(10) 0.0378(6) Uani 1 1 d . . .
C48 C 0.5386(2) 0.31764(15) 0.49290(15) 0.0332(7) Uani 1 1 d . . .
N49 N 0.47953(18) 0.29075(13) 0.46132(12) 0.0341(7) Uani 1 1 d . . .
C50 C 0.4969(2) 0.26612(17) 0.41913(15) 0.0382(8) Uani 1 1 d . . .
C51 C 0.5681(3) 0.2667(2) 0.40304(17) 0.0452(10) Uani 1 1 d . . .
H51 H 0.5777 0.2504 0.3714 0.054 Uiso 1 1 calc R . .
C52 C 0.6247(2) 0.29306(17) 0.43707(16) 0.0377(8) Uani 1 1 d . . .
N53 N 0.61191(18) 0.31887(13) 0.48002(12) 0.0338(6) Uani 1 1 d . . .
N54 N 0.4359(2) 0.23601(15) 0.39051(14) 0.0424(8) Uani 1 1 d . . .
N55 N 0.3663(2) 0.23437(16) 0.40759(15) 0.0449(8) Uani 1 1 d . . .
C56 C 0.3248(3) 0.1990(2) 0.3774(2) 0.0548(12) Uani 1 1 d . . .
H56 H 0.2728 0.1900 0.3803 0.066 Uiso 1 1 calc R . .
C57 C 0.3655(3) 0.1761(2) 0.3405(2) 0.0591(13) Uani 1 1 d . . .
C58 C 0.4369(3) 0.2009(2) 0.3498(2) 0.0556(12) Uani 1 1 d . . .
H58 H 0.4790 0.1946 0.3313 0.067 Uiso 1 1 calc R . .
C59 C 0.3398(4) 0.1303(3) 0.3025(3) 0.093(2) Uani 1 1 d . . .
H59A H 0.3851 0.1142 0.2902 0.139 Uiso 1 1 calc R . .
H59B H 0.3046 0.1449 0.2729 0.139 Uiso 1 1 calc R . .
H59C H 0.3132 0.1020 0.3200 0.139 Uiso 1 1 calc R . .
N60 N 0.7017(2) 0.29206(15) 0.42884(14) 0.0412(8) Uani 1 1 d . . .
N61 N 0.7578(2) 0.30729(14) 0.46836(14) 0.0398(7) Uani 1 1 d . . .
C62 C 0.8233(3) 0.3017(2) 0.4492(2) 0.0491(10) Uani 1 1 d . . .
H62 H 0.8729 0.3095 0.4681 0.059 Uiso 1 1 calc R . .
C63 C 0.8110(3) 0.2830(2) 0.3975(2) 0.0572(12) Uani 1 1 d . . .
C64 C 0.7331(3) 0.2770(2) 0.3857(2) 0.0542(12) Uani 1 1 d . . .
H64 H 0.7055 0.2648 0.3535 0.065 Uiso 1 1 calc R . .
C65 C 0.8709(4) 0.2730(4) 0.3627(3) 0.087(2) Uani 1 1 d . . .
H65A H 0.8456 0.2608 0.3284 0.130 Uiso 1 1 calc R . .
H65B H 0.9070 0.2447 0.3781 0.130 Uiso 1 1 calc R . .
H65C H 0.8993 0.3070 0.3589 0.130 Uiso 1 1 calc R . .
O66 O 0.50062(16) 0.53698(11) 0.34806(11) 0.0384(6) Uani 1 1 d . . .
C67 C 0.5185(2) 0.49236(15) 0.32957(13) 0.0320(7) Uani 1 1 d . . .
N68 N 0.46149(18) 0.45550(13) 0.31063(12) 0.0335(6) Uani 1 1 d . . .
C69 C 0.4843(2) 0.40873(17) 0.29102(15) 0.0370(8) Uani 1 1 d . . .
C70 C 0.5595(2) 0.39423(18) 0.28789(18) 0.0429(9) Uani 1 1 d . . .
H70 H 0.5736 0.3601 0.2744 0.051 Uiso 1 1 calc R . .
C71 C 0.6125(2) 0.43433(17) 0.30630(14) 0.0353(8) Uani 1 1 d . . .
N72 N 0.59463(18) 0.48098(13) 0.32779(12) 0.0325(6) Uani 1 1 d . . .
N73 N 0.4233(2) 0.37319(15) 0.27022(15) 0.0423(8) Uani 1 1 d . . .
N74 N 0.3499(2) 0.39266(15) 0.26376(15) 0.0442(8) Uani 1 1 d . . .
C75 C 0.3066(3) 0.3508(2) 0.2444(2) 0.0533(12) Uani 1 1 d . . .
H75 H 0.2519 0.3520 0.2360 0.064 Uiso 1 1 calc R . .
C76 C 0.3512(3) 0.3048(2) 0.2378(2) 0.0574(12) Uani 1 1 d . . .
C77 C 0.4255(3) 0.3202(2) 0.2547(2) 0.0564(12) Uani 1 1 d . . .
H77 H 0.4703 0.2981 0.2554 0.068 Uiso 1 1 calc R . .
C78 C 0.3230(4) 0.2495(3) 0.2165(3) 0.085(2) Uani 1 1 d . . .
H78A H 0.3058 0.2525 0.1789 0.128 Uiso 1 1 calc R . .
H78B H 0.2798 0.2374 0.2337 0.128 Uiso 1 1 calc R . .
H78C H 0.3652 0.2228 0.2230 0.128 Uiso 1 1 calc R . .
N79 N 0.69071(19) 0.42884(15) 0.30058(14) 0.0404(7) Uani 1 1 d . . .
N80 N 0.73877(19) 0.47217(15) 0.31385(13) 0.0391(7) Uani 1 1 d . . .
C81 C 0.8051(3) 0.4572(2) 0.29987(18) 0.0480(10) Uani 1 1 d . . .
H81 H 0.8501 0.4794 0.3046 0.058 Uiso 1 1 calc R . .
C82 C 0.8017(3) 0.4048(2) 0.27711(19) 0.0524(11) Uani 1 1 d . . .
C83 C 0.7277(3) 0.3876(2) 0.27854(19) 0.0491(10) Uani 1 1 d . . .
H83 H 0.7060 0.3535 0.2665 0.059 Uiso 1 1 calc R . .
C84 C 0.8645(3) 0.3749(3) 0.2550(3) 0.0772(18) Uani 1 1 d . . .
H84A H 0.8478 0.3373 0.2462 0.116 Uiso 1 1 calc R . .
H84B H 0.9115 0.3741 0.2809 0.116 Uiso 1 1 calc R . .
H84C H 0.8753 0.3937 0.2236 0.116 Uiso 1 1 calc R . .
O85 O 0.65460(15) 0.42353(11) 0.42517(10) 0.0345(6) Uani 1 1 d . . .
C86 C 0.7133(2) 0.44676(15) 0.44865(13) 0.0294(7) Uani 1 1 d . . .
N87 N 0.74003(17) 0.49436(12) 0.42885(11) 0.0290(6) Uani 1 1 d . . .
C88 C 0.8044(2) 0.51646(15) 0.45386(14) 0.0313(7) Uani 1 1 d . . .
C89 C 0.8461(2) 0.49649(16) 0.49922(15) 0.0352(8) Uani 1 1 d . . .
H89 H 0.8915 0.5135 0.5166 0.042 Uiso 1 1 calc R . .
C90 C 0.8148(2) 0.44915(15) 0.51684(14) 0.0309(7) Uani 1 1 d . . .
N91 N 0.75058(17) 0.42482(12) 0.49414(11) 0.0305(6) Uani 1 1 d . . .
N92 N 0.83130(18) 0.56288(14) 0.43049(12) 0.0346(7) Uani 1 1 d . . .
N93 N 0.79711(19) 0.57756(15) 0.38191(12) 0.0379(7) Uani 1 1 d . . .
C94 C 0.8324(3) 0.62355(19) 0.37144(16) 0.0431(9) Uani 1 1 d . . .
H94 H 0.8203 0.6436 0.3399 0.052 Uiso 1 1 calc R . .
C95 C 0.8897(3) 0.63905(19) 0.41258(17) 0.0447(9) Uani 1 1 d . . .
C96 C 0.8872(2) 0.59959(18) 0.44952(17) 0.0419(9) Uani 1 1 d . . .
H96 H 0.9188 0.5980 0.4826 0.050 Uiso 1 1 calc R . .
C97 C 0.9406(3) 0.6890(2) 0.4167(2) 0.0591(13) Uani 1 1 d . . .
H97A H 0.9131 0.7200 0.4294 0.089 Uiso 1 1 calc R . .
H97B H 0.9541 0.6979 0.3824 0.089 Uiso 1 1 calc R . .
H97C H 0.9879 0.6817 0.4411 0.089 Uiso 1 1 calc R . .
N98 N 0.85298(18) 0.42281(13) 0.56133(12) 0.0347(7) Uani 1 1 d . . .
N99 N 0.8287(2) 0.37182(14) 0.57344(14) 0.0397(7) Uani 1 1 d . . .
C100 C 0.8731(3) 0.3586(2) 0.61761(18) 0.0473(10) Uani 1 1 d . . .
H100 H 0.8695 0.3250 0.6355 0.057 Uiso 1 1 calc R . .
C101 C 0.9264(3) 0.4008(2) 0.63495(17) 0.0458(10) Uani 1 1 d . . .
C102 C 0.9114(2) 0.44072(18) 0.59758(16) 0.0416(9) Uani 1 1 d . . .
H102 H 0.9374 0.4749 0.5972 0.050 Uiso 1 1 calc R . .
C103 C 0.9850(3) 0.4025(3) 0.6831(2) 0.0632(14) Uani 1 1 d . . .
H10A H 1.0221 0.4320 0.6801 0.095 Uiso 1 1 calc R . .
H10B H 1.0124 0.3674 0.6873 0.095 Uiso 1 1 calc R . .
H10C H 0.9590 0.4092 0.7134 0.095 Uiso 1 1 calc R . .
O104 O 0.30059(16) 0.52984(11) 0.40874(10) 0.0360(6) Uani 1 1 d . . .
C105 C 0.3194(2) 0.56653(15) 0.38028(14) 0.0297(7) Uani 1 1 d . . .
N106 N 0.33341(18) 0.55320(13) 0.33077(12) 0.0310(6) Uani 1 1 d . . .
C107 C 0.3506(2) 0.59318(16) 0.30023(15) 0.0348(8) Uani 1 1 d . . .
C108 C 0.3571(2) 0.64797(17) 0.31418(16) 0.0388(8) Uani 1 1 d . . .
H108 H 0.3712 0.6758 0.2918 0.047 Uiso 1 1 calc R . .
C109 C 0.3412(2) 0.65825(15) 0.36383(15) 0.0334(7) Uani 1 1 d . . .
N110 N 0.32413(18) 0.62029(13) 0.39693(12) 0.0315(6) Uani 1 1 d . . .
N111 N 0.3593(2) 0.57654(15) 0.24932(13) 0.0406(7) Uani 1 1 d . . .
N112 N 0.3472(2) 0.52287(15) 0.23608(14) 0.0439(8) Uani 1 1 d . . .
C113 C 0.3486(4) 0.5210(2) 0.18552(18) 0.0602(13) Uani 1 1 d . . .
H113 H 0.3429 0.4883 0.1654 0.072 Uiso 1 1 calc R . .
C114 C 0.3594(4) 0.5733(3) 0.16510(19) 0.0659(15) Uani 1 1 d . . .
C115 C 0.3666(3) 0.6076(2) 0.20647(18) 0.0562(12) Uani 1 1 d . . .
H115 H 0.3752 0.6461 0.2059 0.067 Uiso 1 1 calc R . .
C116 C 0.3596(6) 0.5886(4) 0.1084(2) 0.102(3) Uani 1 1 d . . .
H11A H 0.3797 0.6260 0.1063 0.153 Uiso 1 1 calc R . .
H11B H 0.3068 0.5869 0.0896 0.153 Uiso 1 1 calc R . .
H11C H 0.3926 0.5630 0.0927 0.153 Uiso 1 1 calc R . .
N117 N 0.3377(2) 0.71264(13) 0.38147(13) 0.0379(7) Uani 1 1 d . . .
N118 N 0.3013(2) 0.72242(14) 0.42310(14) 0.0431(8) Uani 1 1 d . . .
C119 C 0.3025(4) 0.77687(19) 0.4287(2) 0.0577(12) Uani 1 1 d . . .
H119 H 0.2808 0.7961 0.4549 0.069 Uiso 1 1 calc R . .
C120 C 0.3404(4) 0.8019(2) 0.3905(2) 0.0621(14) Uani 1 1 d . . .
C121 C 0.3619(3) 0.75996(18) 0.36142(19) 0.0515(11) Uani 1 1 d . . .
H121 H 0.3889 0.7631 0.3324 0.062 Uiso 1 1 calc R . .
C122 C 0.3527(6) 0.8623(2) 0.3834(3) 0.097(3) Uani 1 1 d . . .
H12A H 0.3729 0.8685 0.3507 0.146 Uiso 1 1 calc R . .
H12B H 0.3898 0.8761 0.4125 0.146 Uiso 1 1 calc R . .
H12C H 0.3034 0.8817 0.3825 0.146 Uiso 1 1 calc R . .
B23A B -0.0432(6) 0.4121(5) 0.4186(4) 0.059(3) Uiso 0.67 1 d PD A 1
F24A F -0.0165(4) 0.3941(3) 0.3725(3) 0.105(2) Uiso 0.67 1 d PD A 1
F25A F -0.0090(8) 0.4613(5) 0.4307(6) 0.206(7) Uiso 0.67 1 d PD A 1
F26A F -0.1218(4) 0.4183(3) 0.4053(3) 0.076(2) Uiso 0.67 1 d PD A 1
F27A F -0.0204(5) 0.3729(4) 0.4545(3) 0.128(3) Uiso 0.67 1 d PD A 1
B23B B -0.0437(7) 0.4240(5) 0.4090(5) 0.028(3) Uiso 0.33 1 d PD B 2
F24B F -0.0305(9) 0.4468(6) 0.3662(5) 0.114(5) Uiso 0.33 1 d PD B 2
F25B F -0.0134(6) 0.4572(4) 0.4510(4) 0.061(2) Uiso 0.33 1 d PD B 2
F26B F -0.1183(5) 0.4087(4) 0.4148(4) 0.042(2) Uiso 0.33 1 d PD B 2
F27B F 0.0004(10) 0.3742(6) 0.4165(8) 0.150(7) Uiso 0.33 1 d PD B 2
B28A B 0.6035(6) 0.2236(4) 0.2495(4) 0.059(2) Uiso 0.67 1 d PD C 1
F29A F 0.6576(4) 0.1961(3) 0.2293(3) 0.101(2) Uiso 0.67 1 d PD C 1
F30A F 0.5372(5) 0.2272(4) 0.2137(4) 0.148(3) Uiso 0.67 1 d PD C 1
F31A F 0.6259(5) 0.2761(3) 0.2654(3) 0.113(2) Uiso 0.67 1 d PD C 1
F32A F 0.5875(6) 0.1985(4) 0.2938(4) 0.149(3) Uiso 0.67 1 d PD C 1
B28B B 0.6192(10) 0.2401(7) 0.2419(6) 0.061(5) Uiso 0.33 1 d PD D 2
F29B F 0.6980(9) 0.2476(10) 0.2637(9) 0.206(11) Uiso 0.33 1 d PD D 2
F30B F 0.6195(8) 0.1968(5) 0.2123(5) 0.091(4) Uiso 0.33 1 d PD D 2
F31B F 0.5964(10) 0.2867(6) 0.2163(6) 0.133(6) Uiso 0.33 1 d PD D 2
F32B F 0.5805(9) 0.2340(7) 0.2849(6) 0.122(5) Uiso 0.33 1 d PD D 2
B33A B 0.0661(7) 0.2872(5) 0.2655(5) 0.060(4) Uiso 0.50 1 d PD E 1
F34A F 0.0432(4) 0.3074(3) 0.3088(2) 0.0653(16) Uiso 0.50 1 d PD E 1
F35A F 0.0924(8) 0.2332(4) 0.2715(5) 0.147(4) Uiso 0.50 1 d PD E 1
F36A F 0.1260(5) 0.3201(4) 0.2561(4) 0.091(2) Uiso 0.50 1 d PD E 1
F37A F 0.0083(5) 0.2849(4) 0.2259(3) 0.098(3) Uiso 0.50 1 d PD E 1
B33B B 0.0797(7) 0.2771(5) 0.2759(5) 0.055(3) Uiso 0.50 1 d PD F 2
F34B F 0.0467(8) 0.2780(6) 0.3175(5) 0.149(5) Uiso 0.50 1 d PD F 2
F35B F 0.1454(7) 0.2461(5) 0.2787(5) 0.137(4) Uiso 0.50 1 d PD F 2
F36B F 0.0986(13) 0.3301(6) 0.2612(9) 0.271(14) Uiso 0.50 1 d PD F 2
F37B F 0.0336(5) 0.2544(4) 0.2326(3) 0.094(2) Uiso 0.50 1 d PD F 2
B38A B 0.3744(16) 0.0246(11) 0.4170(11) 0.078(15) Uiso 0.17 1 d PD G 1
F39A F 0.3577(19) 0.0752(10) 0.4337(13) 0.117(6) Uiso 0.17 1 d PDU G 1
F40A F 0.4175(19) 0.0301(15) 0.3776(12) 0.150(7) Uiso 0.17 1 d PDU G 1
F41A F 0.4184(19) -0.0030(14) 0.4564(12) 0.142(8) Uiso 0.17 1 d PDU G 1
F42A F 0.3074(16) -0.0028(12) 0.3990(13) 0.124(7) Uiso 0.17 1 d PDU G 1
B38B B 0.3736(15) 0.0256(11) 0.4293(11) 0.070(13) Uiso 0.17 1 d PD H 2
F39B F 0.3223(16) 0.0598(12) 0.4481(12) 0.113(7) Uiso 0.17 1 d PDU H 2
F40B F 0.4400(15) 0.0547(13) 0.4270(14) 0.141(7) Uiso 0.17 1 d PDU H 2
F41B F 0.387(2) -0.0182(12) 0.4624(13) 0.143(9) Uiso 0.17 1 d PDU H 2
F42B F 0.343(2) 0.0072(14) 0.3811(10) 0.134(7) Uiso 0.17 1 d PDU H 2
B38C B 0.3432(12) 0.0173(8) 0.4282(8) 0.030(5) Uiso 0.16 1 d PD I 3
F39C F 0.2750(14) -0.0106(11) 0.4224(12) 0.117(8) Uiso 0.16 1 d PDU I 3
F40C F 0.3851(19) 0.0007(13) 0.3897(11) 0.132(7) Uiso 0.16 1 d PDU I 3
F41C F 0.3849(19) 0.0047(15) 0.4753(10) 0.147(9) Uiso 0.16 1 d PDU I 3
F42C F 0.3318(18) 0.0722(8) 0.4239(13) 0.106(7) Uiso 0.16 1 d PDU I 3
C143 C 0.662(4) 0.1060(16) 0.325(2) 0.22(3) Uiso 0.30 1 d PD . .
H14D H 0.6268 0.1116 0.3506 0.335 Uiso 0.30 1 calc PR . .
H14E H 0.6344 0.1133 0.2900 0.335 Uiso 0.30 1 calc PR . .
H14F H 0.7060 0.1311 0.3324 0.335 Uiso 0.30 1 calc PR . .
C144 C 0.690(2) 0.0497(14) 0.3279(13) 0.110(9) Uiso 0.30 1 d PD . .
N145 N 0.712(2) 0.0069(15) 0.3417(16) 0.177(15) Uiso 0.30 1 d PD . .
N148 N 0.442(3) 0.316(2) 0.1100(19) 0.124(13) Uiso 0.20 1 d PD J 1
C147 C 0.411(8) 0.354(3) 0.089(4) 0.30(9) Uiso 0.20 1 d PD J 1
C146 C 0.358(5) 0.383(4) 0.047(3) 0.24(4) Uiso 0.20 1 d PD J 1
H14G H 0.3124 0.3958 0.0614 0.357 Uiso 0.20 1 calc PR J 1
H14H H 0.3411 0.3571 0.0184 0.357 Uiso 0.20 1 calc PR J 1
H14I H 0.3847 0.4137 0.0341 0.357 Uiso 0.20 1 calc PR J 1
C149 C 0.4402(18) 0.8862(19) 0.5424(17) 0.077(11) Uiso 0.15 1 d PD K 3
H14A H 0.4770 0.9136 0.5589 0.115 Uiso 0.15 1 calc PR K 3
H14B H 0.4279 0.8939 0.5051 0.115 Uiso 0.15 1 calc PR K 3
H14C H 0.4631 0.8496 0.5475 0.115 Uiso 0.15 1 calc PR K 3
O151 O 0.3035(18) 0.8670(16) 0.5321(16) 0.111(12) Uiso 0.15 1 d PD K 3
C152 C 0.236(2) 0.899(2) 0.532(4) 0.20(4) Uiso 0.15 1 d PD K 3
H15A H 0.2330 0.9266 0.5032 0.238 Uiso 0.15 1 calc PR K 3
H15B H 0.2391 0.9194 0.5650 0.238 Uiso 0.15 1 calc PR K 3
C153 C 0.165(2) 0.864(3) 0.524(3) 0.109(18) Uiso 0.15 1 d PD K 3
H15C H 0.1189 0.8870 0.5188 0.163 Uiso 0.15 1 calc PR K 3
H15D H 0.1644 0.8408 0.5549 0.163 Uiso 0.15 1 calc PR K 3
H15E H 0.1657 0.8404 0.4934 0.163 Uiso 0.15 1 calc PR K 3
C154 C 0.199(2) 0.0645(13) 0.5336(12) 0.241(18) Uiso 0.50 1 d PD . .
H15H H 0.2010 0.0244 0.5348 0.361 Uiso 0.50 1 calc PR . .
H15I H 0.2394 0.0783 0.5146 0.361 Uiso 0.50 1 calc PR . .
H15J H 0.1483 0.0762 0.5158 0.361 Uiso 0.50 1 calc PR . .
C155 C 0.212(2) 0.0870(9) 0.5883(10) 0.194(13) Uiso 0.50 1 d PD . .
H15K H 0.1810 0.0652 0.6102 0.233 Uiso 0.50 1 calc PR . .
H15L H 0.2668 0.0834 0.6031 0.233 Uiso 0.50 1 calc PR . .
O156 O 0.1904(11) 0.1403(7) 0.5894(6) 0.163(6) Uiso 0.50 1 d PD . .
C157 C 0.1942(14) 0.1693(8) 0.6336(8) 0.143(8) Uiso 0.50 1 d PD . .
H15M H 0.2164 0.1449 0.6624 0.172 Uiso 0.50 1 calc PR . .
H15N H 0.1404 0.1774 0.6388 0.172 Uiso 0.50 1 calc PR . .
C158 C 0.2353(11) 0.2190(7) 0.6399(7) 0.108(5) Uiso 0.50 1 d PD . .
H15O H 0.2153 0.2414 0.6662 0.163 Uiso 0.50 1 calc PR . .
H15P H 0.2290 0.2388 0.6067 0.163 Uiso 0.50 1 calc PR . .
H15Q H 0.2902 0.2114 0.6511 0.163 Uiso 0.50 1 calc PR . .
C150 C 0.367(2) 0.889(4) 0.5667(18) 0.17(3) Uiso 0.15 1 d PD K 3
H15F H 0.3743 0.8673 0.5995 0.200 Uiso 0.15 1 calc PR K 3
H15G H 0.3563 0.9271 0.5753 0.200 Uiso 0.15 1 calc PR K 3
C159 C 0.539(2) 0.4641(18) 0.1606(16) 0.091(11) Uiso 0.20 1 d PD L 2
H15R H 0.5521 0.4946 0.1389 0.137 Uiso 0.20 1 calc PR L 2
H15S H 0.5860 0.4427 0.1724 0.137 Uiso 0.20 1 calc PR L 2
H15T H 0.5184 0.4785 0.1908 0.137 Uiso 0.20 1 calc PR L 2
C160 C 0.480(6) 0.428(4) 0.130(4) 0.22(5) Uiso 0.20 1 d PD L 2
N161 N 0.434(4) 0.396(3) 0.115(3) 0.20(3) Uiso 0.20 1 d PD L 2
C162 C 0.399(3) 0.360(2) 0.112(3) 0.125(18) Uiso 0.20 1 d PD M 3
H16A H 0.4114 0.3210 0.1144 0.188 Uiso 0.20 1 calc PR M 3
H16B H 0.3762 0.3696 0.0767 0.188 Uiso 0.20 1 calc PR M 3
H16C H 0.3611 0.3682 0.1359 0.188 Uiso 0.20 1 calc PR M 3
C163 C 0.470(4) 0.393(3) 0.128(4) 0.16(3) Uiso 0.20 1 d PD M 3
N164 N 0.518(4) 0.422(3) 0.147(3) 0.19(3) Uiso 0.20 1 d PD M 3
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'
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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
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
N11 Fe1 N17 74.25(13) . .
N11 Fe1 N36 162.90(14) . .
N11 Fe1 N49 106.58(12) . .
N11 Fe1 N55 88.46(14) . .
N17 Fe1 N36 88.93(15) . .
N30 Fe1 N11 109.80(12) . .
N30 Fe1 N17 92.39(13) . .
N30 Fe1 N36 73.31(13) . .
N30 Fe1 N49 101.59(12) . .
N30 Fe1 N55 161.60(14) . .
N49 Fe1 N17 164.53(14) . .
N49 Fe1 N36 88.78(14) . .
N49 Fe1 N55 74.22(13) . .
N55 Fe1 N17 90.43(14) . .
N55 Fe1 N36 88.57(15) . .
N15 Fe2 N68 110.01(12) . .
N15 Fe2 N112 161.31(14) . .
N23 Fe2 N15 73.55(13) . .
N23 Fe2 N68 164.12(14) . .
N23 Fe2 N112 87.82(14) . .
N68 Fe2 N112 87.54(13) . .
N74 Fe2 N15 83.58(14) . .
N74 Fe2 N23 91.11(14) . .
N74 Fe2 N68 74.25(13) . .
N74 Fe2 N112 95.57(14) . .
N106 Fe2 N15 108.03(12) . .
N106 Fe2 N23 91.68(13) . .
N106 Fe2 N68 101.49(12) . .
N106 Fe2 N74 168.38(13) . .
N106 Fe2 N112 73.27(12) . .
N42 Fe3 N34 73.09(13) 3_666 3_666
N42 Fe3 N80 92.10(14) 3_666 .
N72 Fe3 N34 109.33(12) . 3_666
N72 Fe3 N42 84.79(14) . 3_666
N72 Fe3 N80 73.41(12) . .
N72 Fe3 N87 102.62(12) . .
N80 Fe3 N34 164.35(13) . 3_666
N87 Fe3 N34 106.01(12) . 3_666
N87 Fe3 N42 172.26(14) . 3_666
N87 Fe3 N80 87.97(12) . .
N93 Fe3 N34 82.84(13) . 3_666
N93 Fe3 N42 97.32(14) . 3_666
N93 Fe3 N72 167.67(13) . .
N93 Fe3 N80 94.35(13) . .
N93 Fe3 N87 74.96(12) . .
N53 Fe4 N110 107.33(12) 3_666 .
N53 Fe4 N118 82.93(13) 3_666 .
N61 Fe4 N53 74.00(13) 3_666 3_666
N61 Fe4 N99 95.47(14) 3_666 3_666
N61 Fe4 N110 167.69(13) 3_666 .
N61 Fe4 N118 95.06(13) 3_666 .
N91 Fe4 N53 107.72(12) 3_666 3_666
N91 Fe4 N61 85.84(12) 3_666 3_666
N91 Fe4 N99 74.24(12) 3_666 3_666
N91 Fe4 N110 105.01(11) 3_666 .
N91 Fe4 N118 169.08(13) 3_666 .
N99 Fe4 N53 168.94(13) 3_666 3_666
N99 Fe4 N110 82.21(13) 3_666 .
N99 Fe4 N118 94.85(14) 3_666 .
N118 Fe4 N110 73.18(12) . .
O6 Fe5 O6 180.00 . 3_666
O6 Fe5 O7 89.95(12) . 3_666
O6 Fe5 O7 90.06(12) . .
O7 Fe5 O7 180.00 3_666 .
O8 Fe5 O6 90.12(12) . 3_666
O8 Fe5 O6 89.88(12) . .
O8 Fe5 O7 89.54(12) . 3_666
O8 Fe5 O7 90.46(12) . .
O8 Fe5 O8 180.00 . 3_666
O9 C10 N11 119.9(3) . .
O9 C10 N15 119.5(3) . .
N11 C10 N15 120.4(3) . .
C10 N11 Fe1 123.6(3) . .
C12 N11 Fe1 118.3(3) . .
C12 N11 C10 117.9(3) . .
N11 C12 C13 125.3(4) . .
N11 C12 N16 114.5(4) . .
C13 C12 N16 120.1(4) . .
C12 C13 H13 123.2 . .
C12 C13 C14 113.7(4) . .
C14 C13 H13 123.2 . .
C13 C14 N22 120.7(4) . .
N15 C14 C13 124.9(4) . .
N15 C14 N22 114.3(4) . .
C10 N15 Fe2 123.4(2) . .
C14 N15 Fe2 118.2(3) . .
C14 N15 C10 117.8(3) . .
N17 N16 C12 119.1(3) . .
N17 N16 C20 111.1(4) . .
C20 N16 C12 129.5(4) . .
N16 N17 Fe1 113.8(3) . .
C18 N17 Fe1 141.1(3) . .
C18 N17 N16 105.1(4) . .
N17 C18 H18 123.8 . .
N17 C18 C19 112.3(4) . .
C19 C18 H18 123.8 . .
C18 C19 C21 127.7(5) . .
C20 C19 C18 104.6(4) . .
C20 C19 C21 127.8(5) . .
N16 C20 H20 126.5 . .
C19 C20 N16 107.0(4) . .
C19 C20 H20 126.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
N23 N22 C14 118.4(3) . .
N23 N22 C26 111.1(4) . .
C26 N22 C14 129.8(4) . .
N22 N23 Fe2 114.5(3) . .
C24 N23 Fe2 140.2(3) . .
C24 N23 N22 105.2(4) . .
N23 C24 H24 124.1 . .
N23 C24 C25 111.7(4) . .
C25 C24 H24 124.1 . .
C24 C25 C27 126.3(5) . .
C26 C25 C24 105.1(4) . .
C26 C25 C27 128.6(5) . .
N22 C26 C25 106.9(4) . .
N22 C26 H26 126.5 . .
C25 C26 H26 126.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27B 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
O28 C29 N30 119.2(3) . .
O28 C29 N34 120.1(3) . .
N30 C29 N34 120.6(3) . .
C29 N30 Fe1 122.3(2) . .
C31 N30 Fe1 119.0(3) . .
C31 N30 C29 118.5(3) . .
N30 C31 C32 124.9(4) . .
N30 C31 N35 114.3(4) . .
C32 C31 N35 120.7(4) . .
C31 C32 H32 123.4 . .
C31 C32 C33 113.2(4) . .
C33 C32 H32 123.4 . .
C32 C33 N41 120.1(4) . .
N34 C33 C32 125.3(4) . .
N34 C33 N41 114.5(4) . .
C29 N34 Fe3 124.0(3) . 3_666
C33 N34 Fe3 117.6(3) . 3_666
C33 N34 C29 117.3(3) . .
N36 N35 C31 118.6(3) . .
N36 N35 C39 110.5(4) . .
C39 N35 C31 130.5(4) . .
N35 N36 Fe1 113.5(3) . .
C37 N36 Fe1 140.1(4) . .
C37 N36 N35 106.3(4) . .
N36 C37 H37 124.5 . .
N36 C37 C38 110.9(5) . .
C38 C37 H37 124.5 . .
C37 C38 C40 126.3(6) . .
C39 C38 C37 104.7(5) . .
C39 C38 C40 129.0(6) . .
N35 C39 C38 107.6(5) . .
N35 C39 H39 126.2 . .
C38 C39 H39 126.2 . .
C38 C40 H40A 109.5 . .
C38 C40 H40B 109.5 . .
C38 C40 H40C 109.5 . .
H40A C40 H40B 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
N42 N41 C33 118.4(3) . .
N42 N41 C45 111.4(4) . .
C45 N41 C33 130.2(4) . .
N41 N42 Fe3 114.8(3) . 3_666
C43 N42 Fe3 138.8(4) . 3_666
C43 N42 N41 104.3(4) . .
N42 C43 H43 124.1 . .
N42 C43 C44 111.8(5) . .
C44 C43 H43 124.1 . .
C43 C44 C46 127.2(6) . .
C45 C44 C43 104.6(5) . .
C45 C44 C46 128.1(7) . .
N41 C45 H45 126.1 . .
C44 C45 N41 107.8(5) . .
C44 C45 H45 126.1 . .
C44 C46 H46A 109.5 . .
C44 C46 H46B 109.5 . .
C44 C46 H46C 109.5 . .
H46A C46 H46B 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
O47 C48 N49 119.5(3) . .
O47 C48 N53 120.0(3) . .
N53 C48 N49 120.5(3) . .
C48 N49 Fe1 125.2(2) . .
C50 N49 Fe1 117.3(3) . .
C50 N49 C48 117.5(3) . .
N49 C50 C51 125.4(4) . .
N49 C50 N54 115.0(4) . .
C51 C50 N54 119.6(4) . .
C50 C51 H51 123.0 . .
C50 C51 C52 113.9(4) . .
C52 C51 H51 123.0 . .
C51 C52 N60 120.6(4) . .
N53 C52 C51 124.2(4) . .
N53 C52 N60 115.1(3) . .
C48 N53 Fe4 124.7(2) . 3_666
C52 N53 Fe4 116.5(3) . 3_666
C52 N53 C48 118.3(3) . .
N55 N54 C50 119.2(3) . .
N55 N54 C58 110.5(4) . .
C58 N54 C50 129.7(4) . .
N54 N55 Fe1 113.7(3) . .
C56 N55 Fe1 140.8(3) . .
C56 N55 N54 105.5(4) . .
N55 C56 H56 123.8 . .
N55 C56 C57 112.4(4) . .
C57 C56 H56 123.8 . .
C56 C57 C59 127.7(5) . .
C58 C57 C56 104.3(4) . .
C58 C57 C59 127.7(5) . .
N54 C58 C57 107.2(4) . .
N54 C58 H58 126.4 . .
C57 C58 H58 126.4 . .
C57 C59 H59A 109.5 . .
C57 C59 H59B 109.5 . .
C57 C59 H59C 109.5 . .
H59A C59 H59B 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
N61 N60 C52 118.9(3) . .
N61 N60 C64 110.9(4) . .
C64 N60 C52 130.1(4) . .
N60 N61 Fe4 113.6(2) . 3_666
C62 N61 Fe4 138.7(3) . 3_666
C62 N61 N60 104.8(4) . .
N61 C62 H62 124.0 . .
N61 C62 C63 112.0(4) . .
C63 C62 H62 124.0 . .
C62 C63 C65 127.3(5) . .
C64 C63 C62 104.8(4) . .
C64 C63 C65 127.9(5) . .
N60 C64 H64 126.3 . .
C63 C64 N60 107.4(4) . .
C63 C64 H64 126.3 . .
C63 C65 H65A 109.5 . .
C63 C65 H65B 109.5 . .
C63 C65 H65C 109.5 . .
H65A C65 H65B 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
O66 C67 N68 119.8(3) . .
O66 C67 N72 119.4(3) . .
N72 C67 N68 120.8(3) . .
C67 N68 Fe2 125.8(3) . .
C69 N68 Fe2 117.1(3) . .
C69 N68 C67 116.9(3) . .
N68 C69 C70 125.8(4) . .
N68 C69 N73 114.7(3) . .
C70 C69 N73 119.5(4) . .
C69 C70 H70 123.4 . .
C69 C70 C71 113.3(4) . .
C71 C70 H70 123.4 . .
C70 C71 N79 120.6(4) . .
N72 C71 C70 124.4(4) . .
N72 C71 N79 114.9(3) . .
C67 N72 Fe3 123.3(2) . .
C71 N72 Fe3 118.0(3) . .
C71 N72 C67 118.7(3) . .
N74 N73 C69 118.5(3) . .
N74 N73 C77 111.4(4) . .
C77 N73 C69 130.1(4) . .
N73 N74 Fe2 114.0(2) . .
C75 N74 Fe2 138.8(3) . .
C75 N74 N73 104.7(4) . .
N74 C75 H75 124.2 . .
N74 C75 C76 111.7(4) . .
C76 C75 H75 124.2 . .
C75 C76 C78 127.3(5) . .
C77 C76 C75 105.2(4) . .
C77 C76 C78 127.5(5) . .
N73 C77 C76 107.0(4) . .
N73 C77 H77 126.5 . .
C76 C77 H77 126.5 . .
C76 C78 H78A 109.5 . .
C76 C78 H78B 109.5 . .
C76 C78 H78C 109.5 . .
H78A C78 H78B 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
N80 N79 C71 118.2(3) . .
N80 N79 C83 111.3(3) . .
C83 N79 C71 130.1(4) . .
N79 N80 Fe3 113.6(2) . .
C81 N80 Fe3 141.3(3) . .
C81 N80 N79 104.5(4) . .
N80 C81 H81 123.7 . .
N80 C81 C82 112.6(4) . .
C82 C81 H81 123.7 . .
C81 C82 C84 128.0(5) . .
C83 C82 C81 104.3(4) . .
C83 C82 C84 127.7(5) . .
N79 C83 H83 126.4 . .
C82 C83 N79 107.2(4) . .
C82 C83 H83 126.4 . .
C82 C84 H84A 109.5 . .
C82 C84 H84B 109.5 . .
C82 C84 H84C 109.5 . .
H84A C84 H84B 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
O85 C86 N87 120.0(3) . .
O85 C86 N91 119.7(3) . .
N91 C86 N87 120.3(3) . .
C86 N87 Fe3 125.8(2) . .
C88 N87 Fe3 116.2(2) . .
C88 N87 C86 118.0(3) . .
N87 C88 C89 125.2(3) . .
N87 C88 N92 115.6(3) . .
C89 C88 N92 119.2(3) . .
C88 C89 H89 123.4 . .
C88 C89 C90 113.2(3) . .
C90 C89 H89 123.4 . .
C89 C90 N98 119.5(3) . .
N91 C90 C89 125.1(3) . .
N91 C90 N98 115.4(3) . .
C86 N91 Fe4 124.4(2) . 3_666
C90 N91 Fe4 117.4(2) . 3_666
C90 N91 C86 118.1(3) . .
N93 N92 C88 119.1(3) . .
N93 N92 C96 110.8(3) . .
C96 N92 C88 130.1(3) . .
N92 N93 Fe3 112.7(2) . .
C94 N93 Fe3 139.0(3) . .
C94 N93 N92 105.0(3) . .
N93 C94 H94 124.1 . .
N93 C94 C95 111.9(4) . .
C95 C94 H94 124.1 . .
C94 C95 C97 128.4(4) . .
C96 C95 C94 104.6(4) . .
C96 C95 C97 127.0(4) . .
N92 C96 C95 107.7(4) . .
N92 C96 H96 126.1 . .
C95 C96 H96 126.1 . .
C95 C97 H97A 109.5 . .
C95 C97 H97B 109.5 . .
C95 C97 H97C 109.5 . .
H97A C97 H97B 109.5 . .
H97A C97 H97C 109.5 . .
H97B C97 H97C 109.5 . .
N99 N98 C90 118.7(3) . .
C102 N98 C90 130.0(3) . .
C102 N98 N99 111.2(3) . .
N98 N99 Fe4 112.4(2) . 3_666
C100 N99 Fe4 139.1(3) . 3_666
C100 N99 N98 105.0(3) . .
N99 C100 H100 124.1 . .
N99 C100 C101 111.8(4) . .
C101 C100 H100 124.1 . .
C100 C101 C103 128.6(4) . .
C102 C101 C100 104.1(4) . .
C102 C101 C103 127.4(5) . .
N98 C102 C101 107.9(4) . .
N98 C102 H102 126.0 . .
C101 C102 H102 126.0 . .
C101 C103 H10A 109.5 . .
C101 C103 H10B 109.5 . .
C101 C103 H10C 109.5 . .
H10A C103 H10B 109.5 . .
H10A C103 H10C 109.5 . .
H10B C103 H10C 109.5 . .
O104 C105 N106 119.0(3) . .
O104 C105 N110 120.6(3) . .
N110 C105 N106 120.3(3) . .
C105 N106 Fe2 122.6(2) . .
C107 N106 Fe2 119.0(2) . .
C107 N106 C105 118.2(3) . .
N106 C107 C108 125.0(4) . .
N106 C107 N111 114.6(3) . .
C108 C107 N111 120.4(4) . .
C107 C108 H108 123.3 . .
C109 C108 C107 113.5(4) . .
C109 C108 H108 123.3 . .
C108 C109 N117 119.9(3) . .
N110 C109 C108 125.0(4) . .
N110 C109 N117 115.0(3) . .
C105 N110 Fe4 123.7(2) . .
C109 N110 Fe4 117.4(3) . .
C109 N110 C105 118.0(3) . .
N112 N111 C107 118.6(3) . .
N112 N111 C115 110.9(4) . .
C115 N111 C107 129.6(4) . .
N111 N112 Fe2 113.0(2) . .
C113 N112 Fe2 141.9(4) . .
C113 N112 N111 105.1(4) . .
N112 C113 H113 124.2 . .
N112 C113 C114 111.5(5) . .
C114 C113 H113 124.2 . .
C113 C114 C116 127.5(6) . .
C115 C114 C113 105.3(4) . .
C115 C114 C116 127.1(6) . .
N111 C115 H115 126.5 . .
C114 C115 N111 107.1(5) . .
C114 C115 H115 126.5 . .
C114 C116 H11A 109.5 . .
C114 C116 H11B 109.5 . .
C114 C116 H11C 109.5 . .
H11A C116 H11B 109.5 . .
H11A C116 H11C 109.5 . .
H11B C116 H11C 109.5 . .
N118 N117 C109 118.2(3) . .
N118 N117 C121 111.5(4) . .
C121 N117 C109 130.2(4) . .
N117 N118 Fe4 113.8(2) . .
C119 N118 Fe4 138.8(3) . .
C119 N118 N117 105.1(4) . .
N118 C119 H119 124.6 . .
N118 C119 C120 110.7(5) . .
C120 C119 H119 124.6 . .
C119 C120 C122 126.8(6) . .
C121 C120 C119 105.2(4) . .
C121 C120 C122 127.9(6) . .
N117 C121 H121 126.3 . .
C120 C121 N117 107.5(4) . .
C120 C121 H121 126.3 . .
C120 C122 H12A 109.5 . .
C120 C122 H12B 109.5 . .
C120 C122 H12C 109.5 . .
H12A C122 H12B 109.5 . .
H12A C122 H12C 109.5 . .
H12B C122 H12C 109.5 . .
F25A B23A F24A 106.2(10) . .
F25A B23A F26A 110.5(10) . .
F26A B23A F24A 105.4(8) . .
F27A B23A F24A 105.2(8) . .
F27A B23A F25A 112.9(10) . .
F27A B23A F26A 115.6(9) . .
F24B B23B F25B 109.0(11) . .
F24B B23B F26B 120.1(12) . .
F24B B23B F27B 108.6(12) . .
F25B B23B F27B 104.5(11) . .
F26B B23B F25B 108.9(9) . .
F26B B23B F27B 104.6(11) . .
F29A B28A F30A 110.0(8) . .
F29A B28A F31A 113.4(9) . .
F29A B28A F32A 110.6(9) . .
F30A B28A F31A 108.4(8) . .
F32A B28A F30A 109.8(9) . .
F32A B28A F31A 104.5(8) . .
F30B B28B F29B 104.4(13) . .
F30B B28B F31B 114.8(14) . .
F30B B28B F32B 115.4(14) . .
F31B B28B F29B 106.6(14) . .
F31B B28B F32B 110.0(13) . .
F32B B28B F29B 104.6(13) . .
F34A B33A F35A 112.8(11) . .
F34A B33A F36A 105.5(9) . .
F36A B33A F35A 108.9(11) . .
F37A B33A F34A 112.0(10) . .
F37A B33A F35A 104.2(10) . .
F37A B33A F36A 113.6(11) . .
F34B B33B F35B 116.1(13) . .
F34B B33B F36B 111.3(12) . .
F34B B33B F37B 113.7(11) . .
F35B B33B F36B 107.1(12) . .
F35B B33B F37B 101.8(10) . .
F37B B33B F36B 106.1(13) . .
F39A B38A F40A 108.7(17) . .
F39A B38A F41A 109.5(18) . .
F39A B38A F42A 109.8(17) . .
F40A B38A F41A 107.4(17) . .
F40A B38A F42A 109.5(17) . .
F41A B38A F42A 111.9(18) . .
F39B B38B F40B 107.7(17) . .
F39B B38B F41B 108.2(17) . .
F41B B38B F40B 111.4(17) . .
F42B B38B F39B 110.0(17) . .
F42B B38B F40B 110.4(17) . .
F42B B38B F41B 109.1(17) . .
F39C B38C F40C 108.8(16) . .
F41C B38C F39C 109.3(16) . .
F41C B38C F40C 108.2(16) . .
F42C B38C F39C 111.6(16) . .
F42C B38C F40C 108.4(16) . .
F42C B38C F41C 110.4(16) . .
H14D C143 H14E 109.5 . .
H14D C143 H14F 109.5 . .
H14E C143 H14F 109.5 . .
C144 C143 H14D 109.5 . .
C144 C143 H14E 109.5 . .
C144 C143 H14F 109.5 . .
N145 C144 C143 165(4) . .
N148 C147 C146 156(7) . .
H14A C149 H14B 109.5 . .
H14A C149 H14C 109.5 . .
H14B C149 H14C 109.5 . .
C150 C149 H14A 109.5 . .
C150 C149 H14B 109.5 . .
C150 C149 H14C 109.5 . .
C152 O151 C150 112(2) . .
O151 C152 H15A 109.5 . .
O151 C152 H15B 109.5 . .
O151 C152 C153 111(2) . .
H15A C152 H15B 108.1 . .
C153 C152 H15A 109.5 . .
C153 C152 H15B 109.5 . .
C152 C153 H15C 109.5 . .
C152 C153 H15D 109.5 . .
C152 C153 H15E 109.5 . .
H15C C153 H15D 109.5 . .
H15C C153 H15E 109.5 . .
H15D C153 H15E 109.5 . .
H15H C154 H15I 109.5 . .
H15H C154 H15J 109.5 . .
H15I C154 H15J 109.5 . .
C155 C154 H15H 109.5 . .
C155 C154 H15I 109.5 . .
C155 C154 H15J 109.5 . .
C154 C155 H15K 109.3 . .
C154 C155 H15L 109.3 . .
H15K C155 H15L 108.0 . .
O156 C155 C154 111.5(18) . .
O156 C155 H15K 109.3 . .
O156 C155 H15L 109.3 . .
C157 O156 C155 123.1(18) . .
O156 C157 H15M 107.1 . .
O156 C157 H15N 107.1 . .
O156 C157 C158 120.9(18) . .
H15M C157 H15N 106.8 . .
C158 C157 H15M 107.1 . .
C158 C157 H15N 107.1 . .
C157 C158 H15O 109.5 . .
C157 C158 H15P 109.5 . .
C157 C158 H15Q 109.5 . .
H15O C158 H15P 109.5 . .
H15O C158 H15Q 109.5 . .
H15P C158 H15Q 109.5 . .
C149 C150 H15F 109.5 . .
C149 C150 H15G 109.5 . .
O151 C150 C149 111(2) . .
O151 C150 H15F 109.5 . .
O151 C150 H15G 109.5 . .
H15F C150 H15G 108.1 . .
H15R C159 H15S 109.5 . .
H15R C159 H15T 109.5 . .
H15S C159 H15T 109.5 . .
C160 C159 H15R 109.5 . .
C160 C159 H15S 109.5 . .
C160 C159 H15T 109.5 . .
N161 C160 C159 166(9) . .
N164 C163 C162 169(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N11 2.157(3) .
Fe1 N17 2.191(4) .
Fe1 N30 2.151(3) .
Fe1 N36 2.214(4) .
Fe1 N49 2.182(3) .
Fe1 N55 2.185(4) .
Fe2 N15 2.179(3) .
Fe2 N23 2.178(4) .
Fe2 N68 2.187(3) .
Fe2 N74 2.176(4) .
Fe2 N106 2.160(3) .
Fe2 N112 2.220(4) .
Fe3 N34 2.206(3) 3_666
Fe3 N42 2.181(4) 3_666
Fe3 N72 2.170(3) .
Fe3 N80 2.196(4) .
Fe3 N87 2.171(3) .
Fe3 N93 2.167(3) .
Fe4 N53 2.202(3) 3_666
Fe4 N61 2.169(3) 3_666
Fe4 N91 2.166(3) 3_666
Fe4 N99 2.201(3) 3_666
Fe4 N110 2.206(3) .
Fe4 N118 2.205(4) .
Fe5 O6 1.995(3) .
Fe5 O7 2.001(3) .
Fe5 O8 1.992(3) .
O9 C10 1.246(5) .
C10 N11 1.373(5) .
C10 N15 1.382(5) .
N11 C12 1.328(5) .
C12 C13 1.370(6) .
C12 N16 1.416(5) .
C13 H13 0.9500 .
C13 C14 1.378(6) .
C14 N15 1.329(5) .
C14 N22 1.409(5) .
N16 N17 1.352(5) .
N16 C20 1.372(6) .
N17 C18 1.315(6) .
C18 H18 0.9500 .
C18 C19 1.400(7) .
C19 C20 1.364(7) .
C19 C21 1.504(7) .
C20 H20 0.9500 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
N22 N23 1.357(5) .
N22 C26 1.366(6) .
N23 C24 1.326(6) .
C24 H24 0.9500 .
C24 C25 1.395(7) .
C25 C26 1.370(7) .
C25 C27 1.504(7) .
C26 H26 0.9500 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
O28 C29 1.242(5) .
C29 N30 1.370(5) .
C29 N34 1.387(5) .
N30 C31 1.325(5) .
C31 C32 1.382(6) .
C31 N35 1.417(6) .
C32 H32 0.9500 .
C32 C33 1.388(6) .
C33 N34 1.330(5) .
C33 N41 1.399(5) .
N34 Fe3 2.206(3) 3_666
N35 N36 1.347(5) .
N35 C39 1.358(6) .
N36 C37 1.323(6) .
C37 H37 0.9500 .
C37 C38 1.401(8) .
C38 C39 1.371(9) .
C38 C40 1.521(8) .
C39 H39 0.9500 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
N41 N42 1.358(6) .
N41 C45 1.361(6) .
N42 Fe3 2.181(4) 3_666
N42 C43 1.325(6) .
C43 H43 0.9500 .
C43 C44 1.412(9) .
C44 C45 1.345(9) .
C44 C46 1.514(7) .
C45 H45 0.9500 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
O47 C48 1.248(5) .
C48 N49 1.385(5) .
C48 N53 1.374(5) .
N49 C50 1.325(5) .
C50 C51 1.372(6) .
C50 N54 1.413(5) .
C51 H51 0.9500 .
C51 C52 1.384(6) .
C52 N53 1.329(5) .
C52 N60 1.395(5) .
N53 Fe4 2.202(3) 3_666
N54 N55 1.358(5) .
N54 C58 1.364(6) .
N55 C56 1.310(6) .
C56 H56 0.9500 .
C56 C57 1.394(7) .
C57 C58 1.376(7) .
C57 C59 1.515(7) .
C58 H58 0.9500 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
N60 N61 1.363(5) .
N60 C64 1.368(6) .
N61 Fe4 2.169(3) 3_666
N61 C62 1.323(6) .
C62 H62 0.9500 .
C62 C63 1.404(7) .
C63 C64 1.359(7) .
C63 C65 1.503(7) .
C64 H64 0.9500 .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
O66 C67 1.248(5) .
C67 N68 1.378(5) .
C67 N72 1.369(5) .
N68 C69 1.335(5) .
C69 C70 1.377(6) .
C69 N73 1.417(5) .
C70 H70 0.9500 .
C70 C71 1.383(6) .
C71 N72 1.326(5) .
C71 N79 1.405(5) .
N73 N74 1.356(5) .
N73 C77 1.356(6) .
N74 C75 1.326(6) .
C75 H75 0.9500 .
C75 C76 1.392(7) .
C76 C77 1.361(7) .
C76 C78 1.512(7) .
C77 H77 0.9500 .
C78 H78A 0.9800 .
C78 H78B 0.9800 .
C78 H78C 0.9800 .
N79 N80 1.363(5) .
N79 C83 1.367(6) .
N80 C81 1.317(6) .
C81 H81 0.9500 .
C81 C82 1.407(7) .
C82 C83 1.367(7) .
C82 C84 1.502(7) .
C83 H83 0.9500 .
C84 H84A 0.9800 .
C84 H84B 0.9800 .
C84 H84C 0.9800 .
O85 C86 1.249(4) .
C86 N87 1.380(5) .
C86 N91 1.371(5) .
N87 C88 1.329(5) .
C88 C89 1.378(5) .
C88 N92 1.399(5) .
C89 H89 0.9500 .
C89 C90 1.385(5) .
C90 N91 1.328(5) .
C90 N98 1.402(5) .
N91 Fe4 2.166(3) 3_666
N92 N93 1.361(4) .
N92 C96 1.364(5) .
N93 C94 1.328(5) .
C94 H94 0.9500 .
C94 C95 1.404(6) .
C95 C96 1.365(6) .
C95 C97 1.505(6) .
C96 H96 0.9500 .
C97 H97A 0.9800 .
C97 H97B 0.9800 .
C97 H97C 0.9800 .
N98 N99 1.366(5) .
N98 C102 1.355(5) .
N99 Fe4 2.201(3) 3_666
N99 C100 1.326(5) .
C100 H100 0.9500 .
C100 C101 1.417(7) .
C101 C102 1.372(6) .
C101 C103 1.495(6) .
C102 H102 0.9500 .
C103 H10A 0.9800 .
C103 H10B 0.9800 .
C103 H10C 0.9800 .
O104 C105 1.236(5) .
C105 N106 1.383(5) .
C105 N110 1.380(5) .
N106 C107 1.320(5) .
C107 C108 1.385(6) .
C107 N111 1.413(5) .
C108 H108 0.9500 .
C108 C109 1.383(6) .
C109 N110 1.327(5) .
C109 N117 1.408(5) .
N111 N112 1.362(5) .
N111 C115 1.369(6) .
N112 C113 1.318(6) .
C113 H113 0.9500 .
C113 C114 1.407(8) .
C114 C115 1.353(8) .
C114 C116 1.521(7) .
C115 H115 0.9500 .
C116 H11A 0.9800 .
C116 H11B 0.9800 .
C116 H11C 0.9800 .
N117 N118 1.356(5) .
N117 C121 1.360(5) .
N118 C119 1.336(6) .
C119 H119 0.9500 .
C119 C120 1.414(8) .
C120 C121 1.358(8) .
C120 C122 1.505(7) .
C121 H121 0.9500 .
C122 H12A 0.9800 .
C122 H12B 0.9800 .
C122 H12C 0.9800 .
B23A F24A 1.419(11) .
B23A F25A 1.358(12) .
B23A F26A 1.376(11) .
B23A F27A 1.354(12) .
B23B F24B 1.293(14) .
B23B F25B 1.400(13) .
B23B F26B 1.387(12) .
B23B F27B 1.437(14) .
B28A F29A 1.331(10) .
B28A F30A 1.377(11) .
B28A F31A 1.383(11) .
B28A F32A 1.369(12) .
B28B F29B 1.422(16) .
B28B F30B 1.307(15) .
B28B F31B 1.347(15) .
B28B F32B 1.398(15) .
B33A F34A 1.341(12) .
B33A F35A 1.398(14) .
B33A F36A 1.369(13) .
B33A F37A 1.332(13) .
B33B F34B 1.299(13) .
B33B F35B 1.368(14) .
B33B F36B 1.402(14) .
B33B F37B 1.397(13) .
B38A F39A 1.355(18) .
B38A F40A 1.363(18) .
B38A F41A 1.365(18) .
B38A F42A 1.370(18) .
B38B F39B 1.368(18) .
B38B F40B 1.371(18) .
B38B F41B 1.370(18) .
B38B F42B 1.360(18) .
B38C F39C 1.363(17) .
B38C F40C 1.387(17) .
B38C F41C 1.363(17) .
B38C F42C 1.358(17) .
C143 H14D 0.9800 .
C143 H14E 0.9800 .
C143 H14F 0.9800 .
C143 C144 1.454(17) .
C144 N145 1.155(17) .
N148 C147 1.16(2) .
C147 C146 1.50(2) .
C146 H14G 0.9800 .
C146 H14H 0.9800 .
C146 H14I 0.9800 .
C149 H14A 0.9800 .
C149 H14B 0.9800 .
C149 H14C 0.9800 .
C149 C150 1.51(2) .
O151 C152 1.42(2) .
O151 C150 1.42(2) .
C152 H15A 0.9900 .
C152 H15B 0.9900 .
C152 C153 1.51(2) .
C153 H15C 0.9800 .
C153 H15D 0.9800 .
C153 H15E 0.9800 .
C154 H15H 0.9800 .
C154 H15I 0.9800 .
C154 H15J 0.9800 .
C154 C155 1.508(18) .
C155 H15K 0.9900 .
C155 H15L 0.9900 .
C155 O156 1.354(16) .
O156 C157 1.343(15) .
C157 H15M 0.9900 .
C157 H15N 0.9900 .
C157 C158 1.406(16) .
C158 H15O 0.9800 .
C158 H15P 0.9800 .
C158 H15Q 0.9800 .
C150 H15F 0.9900 .
C150 H15G 0.9900 .
C159 H15R 0.9800 .
C159 H15S 0.9800 .
C159 H15T 0.9800 .
C159 C160 1.493(19) .
C160 N161 1.151(19) .
C162 H16A 0.9800 .
C162 H16B 0.9800 .
C162 H16C 0.9800 .
C162 C163 1.480(18) .
C163 N164 1.156(18) .
