#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/52/1515204.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_1515204
loop_
_publ_author_name
'McDonald, Aidan R.'
'Guo, Yisong'
'Vu, Van V.'
'Bominaar, Emile L.'
'Münck, Eckard'
'Que, Jr, Lawrence'
_publ_section_title
;
 A Mononuclear Carboxylate-Rich Oxoiron(IV) Complex: a Structural and
 Functional Mimic of TauD Intermediate 'J'
;
_journal_issue                   5
_journal_name_full
'Chemical science (Royal Society of Chemistry : 2010)'
_journal_page_first              1680
_journal_page_last               1693
_journal_paper_doi               10.1039/C2SC01044E
_journal_volume                  3
_journal_year                    2012
_chemical_formula_moiety         'C38 H42 Fe2 N6 O9, 4(C H4 O)'
_chemical_formula_sum            'C42 H58 Fe2 N6 O13'
_chemical_formula_weight         966.64
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 120.136(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.8834(18)
_cell_length_b                   8.8381(5)
_cell_length_c                   24.4677(12)
_cell_measurement_reflns_used    2574
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20.41
_cell_measurement_theta_min      2.49
_cell_volume                     4653.7(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0835
_diffrn_reflns_av_sigmaI/netI    0.0741
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            19624
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.89
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  0.9341
_exptl_absorpt_correction_T_min  0.8462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4400
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0668P)²+8.8012P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1343
_refine_ls_wR_factor_ref         0.1529
_reflns_number_gt                3164
_reflns_number_total             4400
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sc01044e.txt
_cod_data_source_block           11031_2m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1515204
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'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 0.46896(2) 0.55837(6) 0.92048(2) 0.02544(18) Uani 1 1 d . . .
O1 O 0.5000 0.5000 1.0000 0.0354(9) Uani 1 2 d S . .
O2 O 0.53712(12) 0.5073(3) 0.90383(11) 0.0318(6) Uani 1 1 d . . .
O3 O 0.57583(14) 0.5454(4) 0.84056(14) 0.0553(9) Uani 1 1 d . . .
O4 O 0.41647(13) 0.3851(3) 0.86985(13) 0.0379(7) Uani 1 1 d . . .
O5 O 0.34709(15) 0.2975(4) 0.77463(15) 0.0560(9) Uani 1 1 d . . .
N1 N 0.49860(13) 0.7958(3) 0.93123(13) 0.0254(7) Uani 1 1 d . . .
N2 N 0.38661(14) 0.6702(4) 0.90726(14) 0.0289(7) Uani 1 1 d . . .
N3 N 0.42778(13) 0.6552(3) 0.82357(13) 0.0269(7) Uani 1 1 d . A .
C1 C 0.54937(17) 0.8533(5) 0.98068(17) 0.0313(9) Uani 1 1 d . . .
H1A H 0.5763 0.7878 1.0141 0.038 Uiso 1 1 calc R . .
C2 C 0.56401(19) 1.0056(5) 0.98471(19) 0.0372(9) Uani 1 1 d . . .
H2A H 0.6009 1.0440 1.0197 0.045 Uiso 1 1 calc R . .
C3 C 0.5240(2) 1.0996(5) 0.93702(19) 0.0381(10) Uani 1 1 d . . .
H3A H 0.5326 1.2049 0.9392 0.046 Uiso 1 1 calc R . .
C4 C 0.47086(19) 1.0413(4) 0.88547(18) 0.0334(9) Uani 1 1 d . . .
H4A H 0.4427 1.1058 0.8524 0.040 Uiso 1 1 calc R . .
C5 C 0.45987(17) 0.8874(4) 0.88336(16) 0.0275(8) Uani 1 1 d . A .
C6 C 0.40331(17) 0.8063(4) 0.83072(16) 0.0272(8) Uani 1 1 d D . .
C7 C 0.36199(17) 0.7723(4) 0.86008(16) 0.0274(8) Uani 1 1 d . A .
C8 C 0.30658(17) 0.8435(5) 0.84300(18) 0.0356(9) Uani 1 1 d . . .
H8A H 0.2888 0.9122 0.8085 0.043 Uiso 1 1 calc R A .
C9 C 0.27743(18) 0.8128(5) 0.87726(19) 0.0401(10) Uani 1 1 d . A .
H9A H 0.2391 0.8607 0.8663 0.048 Uiso 1 1 calc R . .
C10 C 0.30379(19) 0.7127(5) 0.9273(2) 0.0413(10) Uani 1 1 d . . .
H10A H 0.2848 0.6931 0.9520 0.050 Uiso 1 1 calc R A .
C11 C 0.35880(18) 0.6414(5) 0.94077(19) 0.0342(9) Uani 1 1 d . A .
H11A H 0.3771 0.5706 0.9745 0.041 Uiso 1 1 calc R . .
C12 C 0.48009(17) 0.6623(5) 0.81111(17) 0.0315(9) Uani 1 1 d . . .
H12A H 0.4944 0.7685 0.8157 0.038 Uiso 1 1 calc R A .
H12B H 0.4648 0.6318 0.7668 0.038 Uiso 1 1 calc R . .
C13 C 0.53557(18) 0.5626(5) 0.85447(17) 0.0326(9) Uani 1 1 d . A .
C14 C 0.37818(18) 0.5504(4) 0.77940(18) 0.0359(9) Uani 1 1 d . . .
H14A H 0.3825 0.5342 0.7418 0.043 Uiso 1 1 calc R A .
H14B H 0.3371 0.5975 0.7651 0.043 Uiso 1 1 calc R . .
C15 C 0.38077(18) 0.3993(5) 0.8095(2) 0.0375(10) Uani 1 1 d . A .
O7 O 0.68850(17) 0.4367(5) 0.93800(19) 0.0763(12) Uani 1 1 d . . .
H7O H 0.6536 0.4531 0.9060 0.092 Uiso 1 1 calc R . .
C21 C 0.7128(4) 0.5710(9) 0.9701(4) 0.111(3) Uani 1 1 d . . .
H21A H 0.7009 0.6541 0.9397 0.166 Uiso 1 1 calc R . .
H21B H 0.7582 0.5636 0.9947 0.166 Uiso 1 1 calc R . .
H21C H 0.6966 0.5902 0.9985 0.166 Uiso 1 1 calc R . .
C16 C 0.3683(2) 0.9005(6) 0.7700(2) 0.0270(11) Uani 0.895(3) 1 d PD A 1
H16A H 0.3280 0.8497 0.7424 0.032 Uiso 0.895(3) 1 calc PR A 1
H16B H 0.3587 0.9999 0.7818 0.032 Uiso 0.895(3) 1 calc PR A 1
C17 C 0.3987(2) 0.9306(5) 0.73016(19) 0.0330(10) Uani 0.895(3) 1 d PD A 1
H17A H 0.4401 0.9768 0.7570 0.040 Uiso 0.895(3) 1 calc PR A 1
H17B H 0.4046 0.8335 0.7137 0.040 Uiso 0.895(3) 1 calc PR A 1
C18 C 0.3589(2) 1.0358(6) 0.6751(2) 0.0459(13) Uani 0.895(3) 1 d PD A 1
H18A H 0.3167 0.9929 0.6495 0.055 Uiso 0.895(3) 1 calc PR A 1
H18B H 0.3553 1.1355 0.6914 0.055 Uiso 0.895(3) 1 calc PR A 1
C19 C 0.3880(3) 1.0548(8) 0.6348(3) 0.0648(17) Uani 0.895(3) 1 d PD A 1
H19A H 0.3601 1.1137 0.5971 0.097 Uiso 0.895(3) 1 calc PR A 1
H19B H 0.3951 0.9551 0.6221 0.097 Uiso 0.895(3) 1 calc PR A 1
H19C H 0.4277 1.1080 0.6589 0.097 Uiso 0.895(3) 1 calc PR A 1
O6 O 0.76516(16) 0.6830(4) 0.80449(18) 0.0578(10) Uani 0.895(3) 1 d PD A 1
H6OA H 0.7895 0.7187 0.7934 0.069 Uiso 0.895(3) 1 calc PR A 1
C20 C 0.7841(3) 0.7277(9) 0.8656(3) 0.080(2) Uani 0.895(3) 1 d PD A 1
H20A H 0.7892 0.8379 0.8689 0.119 Uiso 0.895(3) 1 calc PR A 1
H20B H 0.8238 0.6792 0.8947 0.119 Uiso 0.895(3) 1 calc PR A 1
H20C H 0.7528 0.6978 0.8766 0.119 Uiso 0.895(3) 1 calc PR A 1
C16' C 0.355(2) 0.864(4) 0.7650(13) 0.0270(11) Uani 0.105(3) 1 d PD A 2
H16E H 0.3363 0.9546 0.7734 0.032 Uiso 0.105(3) 1 calc PR A 2
H16F H 0.3790 0.9028 0.7461 0.032 Uiso 0.105(3) 1 calc PR A 2
C17' C 0.2994(13) 0.782(3) 0.7110(12) 0.0330(10) Uani 0.105(3) 1 d PD A 2
H17E H 0.3151 0.7035 0.6938 0.040 Uiso 0.105(3) 1 calc PR A 2
H17F H 0.2753 0.7312 0.7277 0.040 Uiso 0.105(3) 1 calc PR A 2
C18' C 0.2568(15) 0.889(4) 0.6579(13) 0.0459(13) Uani 0.105(3) 1 d PD A 2
H18E H 0.2377 0.9626 0.6737 0.055 Uiso 0.105(3) 1 calc PR A 2
H18F H 0.2811 0.9462 0.6428 0.055 Uiso 0.105(3) 1 calc PR A 2
C19' C 0.2071(18) 0.799(6) 0.6048(15) 0.0648(17) Uani 0.105(3) 1 d PD A 2
H19D H 0.2115 0.8094 0.5673 0.097 Uiso 0.105(3) 1 calc PR A 2
H19E H 0.1662 0.8370 0.5952 0.097 Uiso 0.105(3) 1 calc PR A 2
H19F H 0.2110 0.6925 0.6170 0.097 Uiso 0.105(3) 1 calc PR A 2
C20' C 0.4215(17) 1.219(7) 0.683(2) 0.080(2) Uani 0.105(3) 1 d PD A 2
H20D H 0.4209 1.1174 0.6669 0.119 Uiso 0.105(3) 1 calc PR A 2
H20E H 0.4125 1.2938 0.6498 0.119 Uiso 0.105(3) 1 calc PR A 2
H20F H 0.3899 1.2265 0.6956 0.119 Uiso 0.105(3) 1 calc PR A 2
O6' O 0.4814(11) 1.249(3) 0.7363(15) 0.0578(10) Uani 0.105(3) 1 d PD . 2
H6OB H 0.4776 1.2946 0.7644 0.069 Uiso 0.105(3) 1 d PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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
O1 Fe1 O2 102.29(7) .
O1 Fe1 O4 104.34(9) .
O2 Fe1 O4 93.37(12) .
O1 Fe1 N2 98.99(8) .
O2 Fe1 N2 157.28(11) .
O4 Fe1 N2 88.97(12) .
O1 Fe1 N1 102.22(7) .
O2 Fe1 N1 88.36(11) .
O4 Fe1 N1 152.35(11) .
N2 Fe1 N1 79.40(11) .
O1 Fe1 N3 173.95(8) .
O2 Fe1 N3 81.53(10) .
O4 Fe1 N3 79.95(11) .
N2 Fe1 N3 76.64(11) .
N1 Fe1 N3 73.02(11) .
Fe1 O1 Fe1 179.995(1) 5_667
C13 O2 Fe1 118.7(2) .
C15 O4 Fe1 119.8(3) .
C1 N1 C5 119.7(3) .
C1 N1 Fe1 125.5(2) .
C5 N1 Fe1 114.8(2) .
C11 N2 C7 120.1(3) .
C11 N2 Fe1 124.7(3) .
C7 N2 Fe1 115.2(2) .
C12 N3 C14 111.8(3) .
C12 N3 C6 115.6(3) .
C14 N3 C6 113.5(3) .
C12 N3 Fe1 104.7(2) .
C14 N3 Fe1 107.8(2) .
C6 N3 Fe1 102.26(19) .
N1 C1 C2 122.0(4) .
N1 C1 H1A 119.0 .
C2 C1 H1A 119.0 .
C3 C2 C1 118.4(4) .
C3 C2 H2A 120.8 .
C1 C2 H2A 120.8 .
C2 C3 C4 120.1(4) .
C2 C3 H3A 119.9 .
C4 C3 H3A 119.9 .
C5 C4 C3 118.6(4) .
C5 C4 H4A 120.7 .
C3 C4 H4A 120.7 .
N1 C5 C4 121.0(3) .
N1 C5 C6 113.8(3) .
C4 C5 C6 125.1(3) .
N3 C6 C5 105.0(3) .
N3 C6 C16' 109(2) .
C5 C6 C16' 129.4(14) .
N3 C6 C16 115.6(3) .
C5 C6 C16 113.3(3) .
C16' C6 C16 16.4(14) .
N3 C6 C7 106.3(3) .
C5 C6 C7 104.2(3) .
C16' C6 C7 101(2) .
C16 C6 C7 111.5(3) .
N2 C7 C8 121.5(3) .
N2 C7 C6 113.9(3) .
C8 C7 C6 124.5(3) .
C7 C8 C9 118.5(4) .
C7 C8 H8A 120.8 .
C9 C8 H8A 120.8 .
C10 C9 C8 120.2(4) .
C10 C9 H9A 119.9 .
C8 C9 H9A 119.9 .
C9 C10 C11 118.2(4) .
C9 C10 H10A 120.9 .
C11 C10 H10A 120.9 .
N2 C11 C10 121.4(4) .
N2 C11 H11A 119.3 .
C10 C11 H11A 119.3 .
N3 C12 C13 114.4(3) .
N3 C12 H12A 108.7 .
C13 C12 H12A 108.7 .
N3 C12 H12B 108.7 .
C13 C12 H12B 108.7 .
H12A C12 H12B 107.6 .
O3 C13 O2 125.0(4) .
O3 C13 C12 117.4(3) .
O2 C13 C12 117.5(3) .
N3 C14 C15 112.3(3) .
N3 C14 H14A 109.1 .
C15 C14 H14A 109.1 .
N3 C14 H14B 109.1 .
C15 C14 H14B 109.1 .
H14A C14 H14B 107.9 .
O5 C15 O4 123.9(4) .
O5 C15 C14 117.4(4) .
O4 C15 C14 118.7(4) .
C21 O7 H7O 109.5 .
O7 C21 H21A 109.5 .
O7 C21 H21B 109.5 .
H21A C21 H21B 109.5 .
O7 C21 H21C 109.5 .
H21A C21 H21C 109.5 .
H21B C21 H21C 109.5 .
C17 C16 C6 119.3(4) .
C17 C16 H16A 107.5 .
C6 C16 H16A 107.5 .
C17 C16 H16B 107.5 .
C6 C16 H16B 107.5 .
H16A C16 H16B 107.0 .
C18 C17 C16 111.1(4) .
C18 C17 H17A 109.4 .
C16 C17 H17A 109.4 .
C18 C17 H17B 109.4 .
C16 C17 H17B 109.4 .
H17A C17 H17B 108.0 .
C19 C18 C17 109.7(4) .
C19 C18 H18A 109.7 .
C17 C18 H18A 109.7 .
C19 C18 H18B 109.7 .
C17 C18 H18B 109.7 .
H18A C18 H18B 108.2 .
C20 O6 H6OA 109.5 .
C17' C16' C6 130(2) .
C17' C16' H16E 104.8 .
C6 C16' H16E 104.8 .
C17' C16' H16F 104.8 .
C6 C16' H16F 104.8 .
H16E C16' H16F 105.8 .
C18' C17' C16' 112.5(17) .
C18' C17' H17E 109.1 .
C16' C17' H17E 109.1 .
C18' C17' H17F 109.1 .
C16' C17' H17F 109.1 .
H17E C17' H17F 107.8 .
C19' C18' C17' 109(2) .
C19' C18' H18E 109.8 .
C17' C18' H18E 109.8 .
C19' C18' H18F 109.8 .
C17' C18' H18F 109.8 .
H18E C18' H18F 108.3 .
C18' C19' H19D 109.5 .
C18' C19' H19E 109.5 .
H19D C19' H19E 109.5 .
C18' C19' H19F 109.5 .
H19D C19' H19F 109.5 .
H19E C19' H19F 109.5 .
O6' C20' H20D 109.5 .
O6' C20' H20E 109.5 .
H20D C20' H20E 109.5 .
O6' C20' H20F 109.5 .
H20D C20' H20F 109.5 .
H20E C20' H20F 109.5 .
O6' O6' C20' 166(5) 2_656
O6' O6' H6OB 83.1 2_656
C20' O6' H6OB 110.0 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1 1.7718(5) .
Fe1 O2 1.985(2) .
Fe1 O4 1.990(3) .
Fe1 N2 2.148(3) .
Fe1 N1 2.196(3) .
Fe1 N3 2.228(3) .
O1 Fe1 1.7718(5) 5_667
O2 C13 1.285(4) .
O3 C13 1.219(4) .
O4 C15 1.291(5) .
O5 C15 1.234(5) .
N1 C1 1.335(5) .
N1 C5 1.350(5) .
N2 C11 1.336(5) .
N2 C7 1.346(5) .
N3 C12 1.480(4) .
N3 C14 1.486(5) .
N3 C6 1.514(4) .
C1 C2 1.385(6) .
C1 H1A 0.9500 .
C2 C3 1.370(6) .
C2 H2A 0.9500 .
C3 C4 1.389(6) .
C3 H3A 0.9500 .
C4 C5 1.383(5) .
C4 H4A 0.9500 .
C5 C6 1.528(5) .
C6 C16' 1.537(6) .
C6 C16 1.537(5) .
C6 C7 1.551(5) .
C7 C8 1.376(5) .
C8 C9 1.383(5) .
C8 H8A 0.9500 .
C9 C10 1.381(6) .
C9 H9A 0.9500 .
C10 C11 1.388(6) .
C10 H10A 0.9500 .
C11 H11A 0.9500 .
C12 C13 1.529(5) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C14 C15 1.511(6) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
O7 C21 1.383(8) .
O7 H7O 0.8400 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C16 C17 1.527(7) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.523(6) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.495(6) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
O6 C20 1.381(8) .
O6 H6OA 0.8400 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C16' C17' 1.526(8) .
C16' H16E 0.9900 .
C16' H16F 0.9900 .
C17' C18' 1.524(7) .
C17' H17E 0.9900 .
C17' H17F 0.9900 .
C18' C19' 1.495(8) .
C18' H18E 0.9900 .
C18' H18F 0.9900 .
C19' H19D 0.9800 .
C19' H19E 0.9800 .
C19' H19F 0.9800 .
C20' O6' 1.43(2) .
C20' H20D 0.9800 .
C20' H20E 0.9800 .
C20' H20F 0.9800 .
O6' O6' 0.83(5) 2_656
O6' H6OB 0.8399 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7O O3 0.84 1.97 2.785(5) 164.9 .
O6 H6OA O5 0.84 1.85 2.685(5) 176.1 3
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
O2 Fe1 O1 Fe1 22(3) 5_667
O4 Fe1 O1 Fe1 119(3) 5_667
N2 Fe1 O1 Fe1 -150(3) 5_667
N1 Fe1 O1 Fe1 -69(3) 5_667
N3 Fe1 O1 Fe1 -107(3) 5_667
O1 Fe1 O2 C13 -166.0(3) .
O4 Fe1 O2 C13 88.6(3) .
N2 Fe1 O2 C13 -6.8(5) .
N1 Fe1 O2 C13 -63.8(3) .
N3 Fe1 O2 C13 9.3(3) .
O1 Fe1 O4 C15 171.3(3) .
O2 Fe1 O4 C15 -85.1(3) .
N2 Fe1 O4 C15 72.3(3) .
N1 Fe1 O4 C15 7.8(4) .
N3 Fe1 O4 C15 -4.4(3) .
O1 Fe1 N1 C1 28.5(3) .
O2 Fe1 N1 C1 -73.7(3) .
O4 Fe1 N1 C1 -167.9(3) .
N2 Fe1 N1 C1 125.5(3) .
N3 Fe1 N1 C1 -155.4(3) .
O1 Fe1 N1 C5 -149.7(2) .
O2 Fe1 N1 C5 108.1(2) .
O4 Fe1 N1 C5 13.9(4) .
N2 Fe1 N1 C5 -52.7(2) .
N3 Fe1 N1 C5 26.4(2) .
O1 Fe1 N2 C11 -23.8(3) .
O2 Fe1 N2 C11 176.9(3) .
O4 Fe1 N2 C11 80.6(3) .
N1 Fe1 N2 C11 -124.6(3) .
N3 Fe1 N2 C11 160.5(3) .
O1 Fe1 N2 C7 158.3(2) .
O2 Fe1 N2 C7 -1.0(5) .
O4 Fe1 N2 C7 -97.3(3) .
N1 Fe1 N2 C7 57.5(3) .
N3 Fe1 N2 C7 -17.4(2) .
O1 Fe1 N3 C12 114.9(7) .
O2 Fe1 N3 C12 -14.6(2) .
O4 Fe1 N3 C12 -109.6(2) .
N2 Fe1 N3 C12 159.1(2) .
N1 Fe1 N3 C12 76.3(2) .
O1 Fe1 N3 C14 -125.9(7) .
O2 Fe1 N3 C14 104.6(2) .
O4 Fe1 N3 C14 9.6(2) .
N2 Fe1 N3 C14 -81.7(2) .
N1 Fe1 N3 C14 -164.5(2) .
O1 Fe1 N3 C6 -6.1(9) .
O2 Fe1 N3 C6 -135.6(2) .
O4 Fe1 N3 C6 129.4(2) .
N2 Fe1 N3 C6 38.1(2) .
N1 Fe1 N3 C6 -44.7(2) .
C5 N1 C1 C2 -0.1(5) .
Fe1 N1 C1 C2 -178.2(3) .
N1 C1 C2 C3 1.7(5) .
C1 C2 C3 C4 -1.4(5) .
C2 C3 C4 C5 -0.5(5) .
C1 N1 C5 C4 -2.0(5) .
Fe1 N1 C5 C4 176.3(3) .
C1 N1 C5 C6 -179.0(3) .
Fe1 N1 C5 C6 -0.7(3) .
C3 C4 C5 N1 2.2(5) .
C3 C4 C5 C6 178.9(3) .
C12 N3 C6 C5 -55.7(3) .
C14 N3 C6 C5 173.2(3) .
Fe1 N3 C6 C5 57.4(3) .
C12 N3 C6 C16' 86(2) .
C14 N3 C6 C16' -45(2) .
Fe1 N3 C6 C16' -161(2) .
C12 N3 C6 C16 69.9(4) .
C14 N3 C6 C16 -61.2(4) .
Fe1 N3 C6 C16 -177.0(3) .
C12 N3 C6 C7 -165.7(3) .
C14 N3 C6 C7 63.2(3) .
Fe1 N3 C6 C7 -52.6(3) .
N1 C5 C6 N3 -39.1(4) .
C4 C5 C6 N3 144.0(3) .
N1 C5 C6 C16' -170(4) .
C4 C5 C6 C16' 13(4) .
N1 C5 C6 C16 -166.1(4) .
C4 C5 C6 C16 17.0(5) .
N1 C5 C6 C7 72.5(3) .
C4 C5 C6 C7 -104.4(4) .
C11 N2 C7 C8 -3.3(5) .
Fe1 N2 C7 C8 174.7(3) .
C11 N2 C7 C6 173.5(3) .
Fe1 N2 C7 C6 -8.5(4) .
N3 C6 C7 N2 43.0(4) .
C5 C6 C7 N2 -67.6(4) .
C16' C6 C7 N2 156.7(18) .
C16 C6 C7 N2 169.8(3) .
N3 C6 C7 C8 -140.4(4) .
C5 C6 C7 C8 109.0(4) .
C16' C6 C7 C8 -26.7(18) .
C16 C6 C7 C8 -13.5(5) .
N2 C7 C8 C9 2.6(6) .
C6 C7 C8 C9 -173.8(4) .
C7 C8 C9 C10 0.0(6) .
C8 C9 C10 C11 -1.9(6) .
C7 N2 C11 C10 1.2(6) .
Fe1 N2 C11 C10 -176.6(3) .
C9 C10 C11 N2 1.3(6) .
C14 N3 C12 C13 -98.3(4) .
C6 N3 C12 C13 129.8(3) .
Fe1 N3 C12 C13 18.1(4) .
Fe1 O2 C13 O3 176.5(3) .
Fe1 O2 C13 C12 -1.1(5) .
N3 C12 C13 O3 169.0(4) .
N3 C12 C13 O2 -13.2(5) .
C12 N3 C14 C15 101.5(4) .
C6 N3 C14 C15 -125.5(3) .
Fe1 N3 C14 C15 -13.1(4) .
Fe1 O4 C15 O5 179.5(3) .
Fe1 O4 C15 C14 -2.3(5) .
N3 C14 C15 O5 -170.5(3) .
N3 C14 C15 O4 11.2(5) .
N3 C6 C16 C17 -51.6(5) .
C5 C6 C16 C17 69.6(5) .
C16' C6 C16 C17 -121(10) .
C7 C6 C16 C17 -173.2(4) .
C6 C16 C17 C18 -175.5(4) .
C16 C17 C18 C19 -176.4(5) .
N3 C6 C16' C17' 48(7) .
C5 C6 C16' C17' 177(4) .
C16 C6 C16' C17' 164(16) .
C7 C6 C16' C17' -64(6) .
C6 C16' C17' C18' 171(5) .
C16' C17' C18' C19' 175(4) .
