#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/96/4309641.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_4309641
loop_
_publ_author_name
'Eunsuk Kim'
'Matthew E. Helton'
'Shen Lu'
'Pierre Moënne-Loccoz'
'Christopher D. Incarvito'
'Arnold L. Rheingold'
'Susan Kaderli'
'Andreas D. Zuberbühler'
'Kenneth D. Karlin'
_publ_section_title
;
Tridentate Copper Ligand Influences on Heme-Peroxo-Copper Formation and
Properties: Reduced, Superoxo, and μ-Peroxo Iron/Copper Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7014
_journal_page_last               7029
_journal_paper_doi               10.1021/ic050446m
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C62.5 H45 F6 Fe N8 O1.5'
_chemical_formula_weight         1101.91
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   23.7408(6)
_cell_length_b                   61.7408(16)
_cell_length_c                   13.9414(4)
_cell_measurement_temperature    173(2)
_cell_volume                     20435.0(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0582
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       82
_diffrn_reflns_limit_k_min       -82
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            41212
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    0.372
_exptl_absorpt_correction_T_max  0.9293
_exptl_absorpt_correction_T_min  0.8966
_exptl_absorpt_correction_type   'Empirical from SADABS'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9088
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.008(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     717
_refine_ls_number_reflns         11809
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.065
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0616P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1148
_reflns_number_gt                8903
_reflns_number_total             11809
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050446msi20050324_063611.cif
_cod_data_source_block           kdk46
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C62.50 H45 F6 Fe N8 O1.50'
_cod_database_code               4309641
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'
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 0.479379(16) 0.326249(6) 0.87486(3) 0.02675(10) Uani 1 1 d . . .
O1 O 0.55923(12) 0.28618(4) 0.38473(17) 0.0588(7) Uani 1 1 d . . .
F1 F 0.28826(10) 0.33141(4) 0.6950(2) 0.0890(10) Uani 1 1 d . . .
F2 F 0.39964(9) 0.39037(3) 0.60810(17) 0.0660(7) Uani 1 1 d . . .
F3 F 0.33026(9) 0.31781(3) 1.16432(16) 0.0598(6) Uani 1 1 d . . .
F4 F 0.40110(9) 0.38839(3) 1.14452(17) 0.0569(5) Uani 1 1 d . . .
F5 F 0.60610(8) 0.26163(3) 1.02174(15) 0.0478(5) Uani 1 1 d . . .
F6 F 0.64064(8) 0.32778(3) 1.17504(14) 0.0466(5) Uani 1 1 d . . .
N1 N 0.48304(10) 0.33478(4) 0.73137(17) 0.0285(5) Uani 1 1 d . . .
N2 N 0.41398(10) 0.34766(4) 0.89332(17) 0.0298(5) Uani 1 1 d . . .
N3 N 0.48866(10) 0.32552(4) 1.02315(17) 0.0270(5) Uani 1 1 d . . .
N4 N 0.56212(9) 0.31623(4) 0.86256(16) 0.0276(5) Uani 1 1 d . . .
N5 N 0.41987(10) 0.29835(4) 0.86922(19) 0.0328(5) Uani 1 1 d . . .
N6 N 0.58221(12) 0.28916(5) 0.54186(18) 0.0361(6) Uani 1 1 d . . .
H1 H 0.5739(15) 0.2846(6) 0.592(3) 0.042(10) Uiso 1 1 d . . .
N7 N 0.54519(11) 0.25609(4) 0.66638(18) 0.0380(6) Uani 1 1 d . . .
N8 N 0.67401(15) 0.22954(7) 0.8560(3) 0.0823(13) Uani 1 1 d . . .
C1 C 0.52459(12) 0.33033(4) 0.6658(2) 0.0298(6) Uani 1 1 d . . .
C2 C 0.50543(13) 0.33581(5) 0.5714(2) 0.0328(7) Uani 1 1 d . . .
H2A H 0.5261 0.3341 0.5136 0.039 Uiso 1 1 calc R . .
C3 C 0.45294(13) 0.34380(5) 0.5793(2) 0.0355(7) Uani 1 1 d . . .
H3A H 0.4295 0.3486 0.5283 0.043 Uiso 1 1 calc R . .
C4 C 0.43908(13) 0.34368(5) 0.6803(2) 0.0314(6) Uani 1 1 d . . .
C5 C 0.39060(12) 0.35262(5) 0.7227(2) 0.0325(7) Uani 1 1 d . . .
C6 C 0.38000(12) 0.35517(5) 0.8203(2) 0.0315(6) Uani 1 1 d . . .
C7 C 0.33254(12) 0.36616(5) 0.8610(2) 0.0366(7) Uani 1 1 d . . .
H7A H 0.3028 0.3729 0.8263 0.044 Uiso 1 1 calc R . .
C8 C 0.33754(13) 0.36531(5) 0.9573(2) 0.0348(7) Uani 1 1 d . . .
H8A H 0.3124 0.3714 1.0028 0.042 Uiso 1 1 calc R . .
C9 C 0.38809(12) 0.35337(4) 0.9781(2) 0.0294(6) Uani 1 1 d . . .
C10 C 0.40459(12) 0.34614(4) 1.0690(2) 0.0288(6) Uani 1 1 d . . .
C11 C 0.45029(12) 0.33265(4) 1.08953(19) 0.0273(6) Uani 1 1 d . . .
C12 C 0.46582(12) 0.32476(5) 1.1829(2) 0.0303(6) Uani 1 1 d . . .
H12A H 0.4460 0.3273 1.2411 0.036 Uiso 1 1 calc R . .
C13 C 0.51413(12) 0.31299(5) 1.1729(2) 0.0294(6) Uani 1 1 d . . .
H13A H 0.5341 0.3056 1.2221 0.035 Uiso 1 1 calc R . .
C14 C 0.52876(11) 0.31398(4) 1.07266(19) 0.0265(6) Uani 1 1 d . . .
C15 C 0.57837(12) 0.30584(4) 1.03178(19) 0.0276(6) Uani 1 1 d . . .
C16 C 0.59489(12) 0.30820(4) 0.9356(2) 0.0283(6) Uani 1 1 d . . .
C17 C 0.64998(12) 0.30290(5) 0.8990(2) 0.0331(7) Uani 1 1 d . . .
H17A H 0.6804 0.2969 0.9344 0.040 Uiso 1 1 calc R . .
C18 C 0.65015(13) 0.30800(5) 0.8050(2) 0.0322(7) Uani 1 1 d . . .
H18A H 0.6810 0.3065 0.7620 0.039 Uiso 1 1 calc R . .
C19 C 0.59528(12) 0.31615(4) 0.78178(19) 0.0269(6) Uani 1 1 d . . .
C20 C 0.57832(12) 0.32243(4) 0.68937(19) 0.0270(6) Uani 1 1 d . . .
C21 C 0.34533(13) 0.36080(5) 0.6566(2) 0.0359(7) Uani 1 1 d . . .
C22 C 0.29451(15) 0.35038(6) 0.6477(3) 0.0517(9) Uani 1 1 d . . .
C23 C 0.25011(16) 0.35827(7) 0.5949(3) 0.0691(13) Uani 1 1 d . . .
H23A H 0.2157 0.3505 0.5911 0.083 Uiso 1 1 calc R . .
C24 C 0.25658(16) 0.37745(7) 0.5482(3) 0.0557(10) Uani 1 1 d . . .
H24A H 0.2262 0.3832 0.5118 0.067 Uiso 1 1 calc R . .
C25 C 0.30659(16) 0.38859(6) 0.5533(3) 0.0543(10) Uani 1 1 d . . .
H25A H 0.3111 0.4020 0.5210 0.065 Uiso 1 1 calc R . .
C26 C 0.34985(14) 0.37990(5) 0.6059(2) 0.0413(8) Uani 1 1 d . . .
C27 C 0.36755(12) 0.35277(5) 1.1508(2) 0.0316(6) Uani 1 1 d . . .
C28 C 0.33128(14) 0.33875(6) 1.1955(2) 0.0425(8) Uani 1 1 d . . .
C29 C 0.29490(16) 0.34454(8) 1.2678(3) 0.0636(11) Uani 1 1 d . . .
H29A H 0.2704 0.3342 1.2964 0.076 Uiso 1 1 calc R . .
C30 C 0.29514(18) 0.36584(9) 1.2973(3) 0.0722(13) Uani 1 1 d . . .
H30A H 0.2701 0.3703 1.3466 0.087 Uiso 1 1 calc R . .
C31 C 0.33098(17) 0.38074(7) 1.2567(3) 0.0607(11) Uani 1 1 d . . .
H31A H 0.3315 0.3954 1.2780 0.073 Uiso 1 1 calc R . .
C32 C 0.36576(14) 0.37393(5) 1.1851(3) 0.0440(8) Uani 1 1 d . . .
C33 C 0.62056(12) 0.29524(5) 1.09568(19) 0.0286(6) Uani 1 1 d . . .
C34 C 0.63471(13) 0.27354(5) 1.0866(2) 0.0345(7) Uani 1 1 d . . .
C35 C 0.67672(14) 0.26349(5) 1.1373(2) 0.0430(8) Uani 1 1 d . . .
H35A H 0.6852 0.2486 1.1273 0.052 Uiso 1 1 calc R . .
C36 C 0.70649(14) 0.27578(6) 1.2037(2) 0.0449(8) Uani 1 1 d . . .
H36A H 0.7357 0.2692 1.2401 0.054 Uiso 1 1 calc R . .
C37 C 0.69422(13) 0.29746(6) 1.2176(2) 0.0410(8) Uani 1 1 d . . .
H37A H 0.7146 0.3059 1.2629 0.049 Uiso 1 1 calc R . .
C38 C 0.65177(13) 0.30645(5) 1.1638(2) 0.0328(6) Uani 1 1 d . . .
C39 C 0.62211(12) 0.32186(5) 0.6113(2) 0.0305(6) Uani 1 1 d . . .
C40 C 0.66437(13) 0.33721(5) 0.6123(2) 0.0364(7) Uani 1 1 d . . .
H40A H 0.6654 0.3476 0.6625 0.044 Uiso 1 1 calc R . .
C41 C 0.70508(15) 0.33777(6) 0.5421(2) 0.0454(8) Uani 1 1 d . . .
H41A H 0.7337 0.3485 0.5436 0.054 Uiso 1 1 calc R . .
C42 C 0.70381(14) 0.32264(6) 0.4700(2) 0.0438(8) Uani 1 1 d . . .
H42A H 0.7315 0.3230 0.4209 0.053 Uiso 1 1 calc R . .
C43 C 0.66275(15) 0.30690(6) 0.4681(2) 0.0410(8) Uani 1 1 d . . .
H43A H 0.6625 0.2964 0.4183 0.049 Uiso 1 1 calc R . .
C44 C 0.62185(13) 0.30638(5) 0.5390(2) 0.0331(6) Uani 1 1 d . . .
C45 C 0.55576(15) 0.27981(5) 0.4675(2) 0.0409(8) Uani 1 1 d . . .
C46 C 0.52042(17) 0.26024(6) 0.4946(2) 0.0522(10) Uani 1 1 d . . .
H46A H 0.4831 0.2654 0.5164 0.063 Uiso 1 1 calc R . .
H46B H 0.5143 0.2515 0.4361 0.063 Uiso 1 1 calc R . .
C47 C 0.54455(17) 0.24558(6) 0.5719(3) 0.0526(10) Uani 1 1 d . . .
H47A H 0.5218 0.2322 0.5755 0.063 Uiso 1 1 calc R . .
H47B H 0.5835 0.2414 0.5541 0.063 Uiso 1 1 calc R . .
C48 C 0.48800(13) 0.25699(5) 0.7094(2) 0.0353(7) Uani 1 1 d . . .
H48A H 0.4828 0.2446 0.7534 0.042 Uiso 1 1 calc R . .
H48B H 0.4593 0.2559 0.6581 0.042 Uiso 1 1 calc R . .
C49 C 0.48022(15) 0.27784(5) 0.7638(3) 0.0463(8) Uani 1 1 d . . .
H49A H 0.5124 0.2796 0.8084 0.056 Uiso 1 1 calc R . .
H49B H 0.4817 0.2900 0.7175 0.056 Uiso 1 1 calc R . .
C50 C 0.42675(13) 0.27972(5) 0.8203(2) 0.0348(7) Uani 1 1 d . . .
C51 C 0.38694(14) 0.26331(5) 0.8239(2) 0.0408(8) Uani 1 1 d . . .
H51A H 0.3926 0.2504 0.7881 0.049 Uiso 1 1 calc R . .
C52 C 0.33967(13) 0.26566(5) 0.8788(3) 0.0405(7) Uani 1 1 d . . .
H52A H 0.3124 0.2544 0.8820 0.049 Uiso 1 1 calc R . .
C53 C 0.33218(15) 0.28467(5) 0.9299(2) 0.0436(8) Uani 1 1 d . . .
H53A H 0.2997 0.2869 0.9686 0.052 Uiso 1 1 calc R . .
C54 C 0.37288(14) 0.30010(5) 0.9226(2) 0.0423(8) Uani 1 1 d . . .
H54A H 0.3677 0.3131 0.9580 0.051 Uiso 1 1 calc R . .
C55 C 0.58766(18) 0.24838(8) 0.7378(4) 0.0753(14) Uani 1 1 d . . .
H55A H 0.6257 0.2511 0.7111 0.090 Uiso 1 1 calc R . .
H55B H 0.5840 0.2574 0.7963 0.090 Uiso 1 1 calc R . .
C56 C 0.5843(2) 0.22539(8) 0.7663(4) 0.0753(13) Uani 1 1 d . . .
H56A H 0.5953 0.2162 0.7114 0.090 Uiso 1 1 calc R . .
H56B H 0.5450 0.2218 0.7837 0.090 Uiso 1 1 calc R . .
C57 C 0.62279(18) 0.22054(9) 0.8515(3) 0.0724(13) Uani 1 1 d . . .
C58 C 0.6053(2) 0.20607(9) 0.9164(4) 0.0759(13) Uani 1 1 d . . .
H58A H 0.5683 0.2003 0.9130 0.091 Uiso 1 1 calc R . .
C59 C 0.6411(2) 0.19972(7) 0.9874(4) 0.0766(13) Uani 1 1 d . . .
H59A H 0.6293 0.1894 1.0340 0.092 Uiso 1 1 calc R . .
C60 C 0.69419(19) 0.20825(7) 0.9909(4) 0.0685(12) Uani 1 1 d . . .
H60A H 0.7204 0.2035 1.0380 0.082 Uiso 1 1 calc R . .
C61 C 0.70830(18) 0.22331(7) 0.9270(3) 0.0647(11) Uani 1 1 d . . .
H61A H 0.7443 0.2299 0.9320 0.078 Uiso 1 1 calc R . .
C62 C 0.2372(2) 0.27004(7) 1.1634(3) 0.0704(12) Uani 1 1 d . . .
H62A H 0.2293 0.2819 1.1188 0.106 Uiso 1 1 calc R . .
H62B H 0.2696 0.2738 1.2036 0.106 Uiso 1 1 calc R . .
H62C H 0.2042 0.2676 1.2042 0.106 Uiso 1 1 calc R . .
C63 C 0.2500 0.2500 1.1081(4) 0.0479(12) Uani 1 2 d S . .
O2 O 0.2500 0.2500 1.0232(3) 0.0733(12) Uani 1 2 d S . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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
N2 Fe1 N4 157.06(9) . . ?
N2 Fe1 N1 89.37(9) . . ?
N4 Fe1 N1 87.48(9) . . ?
N2 Fe1 N3 88.25(9) . . ?
N4 Fe1 N3 88.58(9) . . ?
N1 Fe1 N3 164.07(9) . . ?
N2 Fe1 N5 91.30(9) . . ?
N4 Fe1 N5 111.61(9) . . ?
N1 Fe1 N5 100.90(10) . . ?
N3 Fe1 N5 94.90(9) . . ?
C1 N1 C4 106.3(2) . . ?
C1 N1 Fe1 128.50(19) . . ?
C4 N1 Fe1 124.68(19) . . ?
C6 N2 C9 106.6(2) . . ?
C6 N2 Fe1 124.47(19) . . ?
C9 N2 Fe1 127.50(19) . . ?
C11 N3 C14 106.7(2) . . ?
C11 N3 Fe1 126.42(19) . . ?
C14 N3 Fe1 125.71(18) . . ?
C16 N4 C19 106.4(2) . . ?
C16 N4 Fe1 125.78(18) . . ?
C19 N4 Fe1 127.86(19) . . ?
C54 N5 C50 116.7(3) . . ?
C54 N5 Fe1 116.3(2) . . ?
C50 N5 Fe1 126.9(2) . . ?
C45 N6 C44 127.6(3) . . ?
C47 N7 C48 111.7(3) . . ?
C47 N7 C55 117.6(3) . . ?
C48 N7 C55 111.1(3) . . ?
C61 N8 C57 117.9(4) . . ?
N1 C1 C20 124.5(3) . . ?
N1 C1 C2 109.6(3) . . ?
C20 C1 C2 125.8(3) . . ?
C3 C2 C1 107.8(3) . . ?
C2 C3 C4 106.8(3) . . ?
N1 C4 C5 124.0(3) . . ?
N1 C4 C3 109.5(3) . . ?
C5 C4 C3 126.4(3) . . ?
C6 C5 C4 127.0(3) . . ?
C6 C5 C21 115.6(3) . . ?
C4 C5 C21 117.3(3) . . ?
N2 C6 C5 125.3(3) . . ?
N2 C6 C7 109.2(3) . . ?
C5 C6 C7 125.6(3) . . ?
C8 C7 C6 107.8(3) . . ?
C7 C8 C9 107.1(3) . . ?
N2 C9 C10 124.8(3) . . ?
N2 C9 C8 109.3(3) . . ?
C10 C9 C8 125.5(3) . . ?
C11 C10 C9 126.4(3) . . ?
C11 C10 C27 117.6(2) . . ?
C9 C10 C27 116.0(2) . . ?
N3 C11 C10 124.7(3) . . ?
N3 C11 C12 109.4(2) . . ?
C10 C11 C12 125.9(3) . . ?
C13 C12 C11 107.7(3) . . ?
C12 C13 C14 106.2(3) . . ?
N3 C14 C15 124.3(2) . . ?
N3 C14 C13 110.0(2) . . ?
C15 C14 C13 125.6(3) . . ?
C14 C15 C16 125.8(3) . . ?
C14 C15 C33 118.6(2) . . ?
C16 C15 C33 115.4(2) . . ?
N4 C16 C15 125.9(3) . . ?
N4 C16 C17 109.4(2) . . ?
C15 C16 C17 124.6(3) . . ?
C18 C17 C16 107.1(3) . . ?
C17 C18 C19 107.4(3) . . ?
N4 C19 C20 125.9(3) . . ?
N4 C19 C18 109.7(2) . . ?
C20 C19 C18 124.4(2) . . ?
C19 C20 C1 124.8(3) . . ?
C19 C20 C39 117.3(2) . . ?
C1 C20 C39 117.8(2) . . ?
C22 C21 C26 115.0(3) . . ?
C22 C21 C5 121.7(3) . . ?
C26 C21 C5 123.1(3) . . ?
F1 C22 C21 117.3(3) . . ?
F1 C22 C23 118.9(3) . . ?
C21 C22 C23 123.8(3) . . ?
C24 C23 C22 118.6(4) . . ?
C23 C24 C25 120.6(3) . . ?
C24 C25 C26 118.6(3) . . ?
F2 C26 C25 118.8(3) . . ?
F2 C26 C21 117.8(3) . . ?
C25 C26 C21 123.4(3) . . ?
C28 C27 C32 114.7(3) . . ?
C28 C27 C10 122.9(3) . . ?
C32 C27 C10 122.4(3) . . ?
F3 C28 C27 117.7(3) . . ?
F3 C28 C29 117.9(3) . . ?
C27 C28 C29 124.3(4) . . ?
C28 C29 C30 117.7(4) . . ?
C31 C30 C29 121.2(4) . . ?
C32 C31 C30 118.0(4) . . ?
F4 C32 C31 118.6(3) . . ?
F4 C32 C27 117.3(3) . . ?
C31 C32 C27 124.1(4) . . ?
C34 C33 C38 114.5(3) . . ?
C34 C33 C15 122.1(3) . . ?
C38 C33 C15 123.2(3) . . ?
F5 C34 C35 117.7(3) . . ?
F5 C34 C33 117.7(3) . . ?
C35 C34 C33 124.5(3) . . ?
C34 C35 C36 117.8(3) . . ?
C37 C36 C35 120.9(3) . . ?
C38 C37 C36 118.0(3) . . ?
F6 C38 C37 118.3(3) . . ?
F6 C38 C33 117.4(3) . . ?
C37 C38 C33 124.3(3) . . ?
C40 C39 C44 118.9(3) . . ?
C40 C39 C20 118.6(3) . . ?
C44 C39 C20 122.5(3) . . ?
C41 C40 C39 121.4(3) . . ?
C40 C41 C42 119.2(3) . . ?
C41 C42 C43 120.7(3) . . ?
C42 C43 C44 119.9(3) . . ?
C43 C44 C39 119.9(3) . . ?
C43 C44 N6 120.1(3) . . ?
C39 C44 N6 119.8(3) . . ?
O1 C45 N6 124.0(3) . . ?
O1 C45 C46 121.8(3) . . ?
N6 C45 C46 114.1(3) . . ?
C47 C46 C45 116.2(3) . . ?
N7 C47 C46 112.1(3) . . ?
N7 C48 C49 110.3(3) . . ?
C50 C49 C48 115.8(3) . . ?
N5 C50 C51 121.5(3) . . ?
N5 C50 C49 115.8(3) . . ?
C51 C50 C49 122.7(3) . . ?
C52 C51 C50 120.2(3) . . ?
C51 C52 C53 118.9(3) . . ?
C54 C53 C52 117.7(3) . . ?
N5 C54 C53 125.0(3) . . ?
C56 C55 N7 116.7(4) . . ?
C55 C56 C57 111.5(4) . . ?
C58 C57 N8 121.8(4) . . ?
C58 C57 C56 118.1(4) . . ?
N8 C57 C56 119.9(4) . . ?
C57 C58 C59 119.4(4) . . ?
C58 C59 C60 119.4(5) . . ?
C61 C60 C59 118.5(4) . . ?
C60 C61 N8 122.9(4) . . ?
O2 C63 C62 121.1(2) . 14 ?
O2 C63 C62 121.1(2) . . ?
C62 C63 C62 117.7(5) 14 . ?
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
Fe1 N2 2.055(2) . ?
Fe1 N4 2.067(2) . ?
Fe1 N1 2.070(2) . ?
Fe1 N3 2.080(2) . ?
Fe1 N5 2.229(2) . ?
O1 C45 1.222(4) . ?
F1 C22 1.352(4) . ?
F2 C26 1.347(4) . ?
F3 C28 1.364(4) . ?
F4 C32 1.350(4) . ?
F5 C34 1.349(3) . ?
F6 C38 1.352(3) . ?
N1 C1 1.372(4) . ?
N1 C4 1.378(4) . ?
N2 C6 1.379(4) . ?
N2 C9 1.379(4) . ?
N3 C11 1.371(4) . ?
N3 C14 1.375(4) . ?
N4 C16 1.374(4) . ?
N4 C19 1.374(3) . ?
N5 C54 1.346(4) . ?
N5 C50 1.347(4) . ?
N6 C45 1.342(4) . ?
N6 C44 1.420(4) . ?
N7 C47 1.469(4) . ?
N7 C48 1.485(4) . ?
N7 C55 1.495(5) . ?
N8 C61 1.339(6) . ?
N8 C57 1.339(6) . ?
C1 C20 1.405(4) . ?
C1 C2 1.433(4) . ?
C2 C3 1.345(4) . ?
C3 C4 1.446(4) . ?
C4 C5 1.407(4) . ?
C5 C6 1.393(4) . ?
C5 C21 1.503(4) . ?
C6 C7 1.432(4) . ?
C7 C8 1.350(4) . ?
C8 C9 1.438(4) . ?
C9 C10 1.399(4) . ?
C10 C11 1.398(4) . ?
C10 C27 1.497(4) . ?
C11 C12 1.438(4) . ?
C12 C13 1.365(4) . ?
C13 C14 1.442(4) . ?
C14 C15 1.402(4) . ?
C15 C16 1.404(4) . ?
C15 C33 1.491(4) . ?
C16 C17 1.442(4) . ?
C17 C18 1.348(4) . ?
C18 C19 1.433(4) . ?
C19 C20 1.404(4) . ?
C20 C39 1.505(4) . ?
C21 C22 1.373(5) . ?
C21 C26 1.379(4) . ?
C22 C23 1.375(5) . ?
C23 C24 1.360(6) . ?
C24 C25 1.374(5) . ?
C25 C26 1.371(5) . ?
C27 C28 1.370(4) . ?
C27 C32 1.392(4) . ?
C28 C29 1.375(5) . ?
C29 C30 1.378(6) . ?
C30 C31 1.375(7) . ?
C31 C32 1.362(5) . ?
C33 C34 1.387(4) . ?
C33 C38 1.390(4) . ?
C34 C35 1.370(4) . ?
C35 C36 1.391(5) . ?
C36 C37 1.383(5) . ?
C37 C38 1.373(4) . ?
C39 C40 1.380(4) . ?
C39 C44 1.390(4) . ?
C40 C41 1.376(4) . ?
C41 C42 1.373(5) . ?
C42 C43 1.377(5) . ?
C43 C44 1.386(4) . ?
C45 C46 1.518(5) . ?
C46 C47 1.519(6) . ?
C48 C49 1.506(4) . ?
C49 C50 1.498(5) . ?
C50 C51 1.387(4) . ?
C51 C52 1.367(5) . ?
C52 C53 1.384(5) . ?
C53 C54 1.361(5) . ?
C55 C56 1.477(6) . ?
C56 C57 1.528(6) . ?
C57 C58 1.337(6) . ?
C58 C59 1.362(7) . ?
C59 C60 1.366(6) . ?
C60 C61 1.331(6) . ?
C62 C63 1.489(5) . ?
C63 O2 1.184(6) . ?
C63 C62 1.489(5) 14 ?
