#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/81/2228154.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_2228154
loop_
_publ_author_name
'Yan, Jia-Hao'
'Shen, Xiao-Ping'
'Zhou, Hu'
_publ_section_title
;
 μ-Oxido-bis({2,2'-[o-phenylenebis(nitrilomethylidyne)]diphenolato}iron(III))
 methanol monosolvate dihydrate
;
_journal_coeditor_code           ZL2295
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1090
_journal_paper_doi               10.1107/S1600536810031533
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Fe2 (C20 H14 N2 O2)2 O], C H4 O, 2H2 O'
_chemical_formula_moiety         'C40 H28 Fe2 N4 O5, C H4 O, H4 O2'
_chemical_formula_sum            'C41 H36 Fe2 N4 O8'
_chemical_formula_weight         824.44
_chemical_melting_point          446.6
_chemical_name_systematic
;
μ-Oxido-bis({2,2'-[o-
phenylenebis(nitrilomethylidyne)]diphenolato}iron(III))
methanol monosolvate dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXTL (Sheldrick, 2008)'
_cell_angle_alpha                116.60(3)
_cell_angle_beta                 110.50(3)
_cell_angle_gamma                93.80(3)
_cell_formula_units_Z            2
_cell_length_a                   13.042(3)
_cell_length_b                   13.249(3)
_cell_length_c                   13.724(3)
_cell_measurement_reflns_used    7899
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.9186
_cell_measurement_theta_min      2.7019
_cell_volume                     1914.4(12)
_computing_cell_refinement       'CrystalClear (Rigaku, 2008)'
_computing_data_collection       'CrystalClear (Rigaku, 2008)'
_computing_data_reduction        'CrystalClear (Rigaku, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku Model? 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  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0599
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15784
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.816
_exptl_absorpt_correction_T_max  0.8538
_exptl_absorpt_correction_T_min  0.8409
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.339
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         6858
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0510
_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)+(0.0832P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1411
_refine_ls_wR_factor_ref         0.1579
_reflns_number_gt                4753
_reflns_number_total             6858
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            zl2295.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_database_code               2228154
_cod_database_fobs_code          2228154
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe1 0.29364(4) 0.63148(4) 0.11270(5) 0.04383(19) Uani d . 1 . .
Fe Fe2 0.31765(4) 0.64507(4) 0.37482(4) 0.04180(19) Uani d . 1 . .
O O1 0.2687(3) 0.7573(2) 0.0824(3) 0.0654(8) Uani d . 1 . .
O O2 0.4527(2) 0.6843(2) 0.1582(3) 0.0634(8) Uani d . 1 . .
O O3 0.1917(2) 0.6451(2) 0.4169(2) 0.0561(7) Uani d . 1 . .
O O4 0.3020(2) 0.4836(2) 0.3307(3) 0.0613(8) Uani d . 1 . .
O O5 0.2735(2) 0.6584(2) 0.2435(2) 0.0512(7) Uani d . 1 . .
O O6 0.1044(3) 0.5981(4) 0.6541(4) 0.1005(12) Uani d . 1 . .
H H6 0.0414 0.6072 0.6256 0.151 Uiso calc R 1 . .
O O7 0.1409(4) 0.4394(4) 0.4574(3) 0.1024(12) Uani d D 1 . .
O O8 0.4974(9) 0.0920(8) 0.9275(10) 0.103(3) Uani d P 0.439(4) . .
O O9 0.4522(8) 0.1400(10) 0.8664(11) 0.077(5) Uani d P 0.367(14) . .
O O10 0.5116(18) 0.0771(17) 0.8511(15) 0.068(10) Uani d P 0.194(14) . .
N N1 0.1355(2) 0.5283(3) -0.0380(3) 0.0431(7) Uani d . 1 . .
N N2 0.3115(3) 0.4595(3) 0.0466(3) 0.0433(7) Uani d . 1 . .
N N3 0.3882(2) 0.8219(3) 0.5153(3) 0.0432(7) Uani d . 1 . .
N N4 0.4954(2) 0.6660(2) 0.4389(3) 0.0408(7) Uani d . 1 . .
C C1 0.1774(4) 0.7752(4) 0.0167(4) 0.0558(10) Uani d . 1 . .
C C2 0.1821(4) 0.8892(4) 0.0354(5) 0.0755(14) Uani d . 1 . .
H H2 0.2464 0.9502 0.0955 0.091 Uiso calc R 1 . .
C C3 0.0925(5) 0.9108(5) -0.0347(6) 0.0900(17) Uani d . 1 . .
H H3 0.0971 0.9865 -0.0215 0.108 Uiso calc R 1 . .
C C4 -0.0050(5) 0.8223(5) -0.1247(6) 0.0900(17) Uani d . 1 . .
H H4 -0.0641 0.8379 -0.1732 0.108 Uiso calc R 1 . .
C C5 -0.0128(4) 0.7132(4) -0.1409(5) 0.0703(13) Uani d . 1 . .
H H5 -0.0794 0.6545 -0.1992 0.084 Uiso calc R 1 . .
C C6 0.0777(3) 0.6856(4) -0.0714(4) 0.0529(10) Uani d . 1 . .
C C7 0.0635(3) 0.5673(4) -0.0968(3) 0.0502(10) Uani d . 1 . .
H H7 -0.0032 0.5130 -0.1613 0.060 Uiso calc R 1 . .
C C8 0.1129(3) 0.4083(3) -0.0722(3) 0.0434(9) Uani d . 1 . .
C C9 0.0074(3) 0.3275(4) -0.1464(4) 0.0544(10) Uani d . 1 . .
H H9 -0.0557 0.3503 -0.1787 0.065 Uiso calc R 1 . .
C C10 -0.0034(4) 0.2133(4) -0.1720(4) 0.0692(13) Uani d . 1 . .
H H10 -0.0740 0.1590 -0.2226 0.083 Uiso calc R 1 . .
C C11 0.0890(4) 0.1786(4) -0.1238(4) 0.0688(13) Uani d . 1 . .
H H11 0.0800 0.1016 -0.1404 0.083 Uiso calc R 1 . .
C C12 0.1933(4) 0.2558(4) -0.0520(4) 0.0597(11) Uani d . 1 . .
H H12 0.2553 0.2313 -0.0203 0.072 Uiso calc R 1 . .
C C13 0.2079(3) 0.3717(3) -0.0258(3) 0.0426(9) Uani d . 1 . .
C C14 0.4083(3) 0.4325(4) 0.0679(4) 0.0511(10) Uani d . 1 . .
H H14 0.4054 0.3534 0.0367 0.061 Uiso calc R 1 . .
C C15 0.5183(3) 0.5133(4) 0.1349(3) 0.0508(10) Uani d . 1 . .
C C16 0.6140(4) 0.4682(5) 0.1558(4) 0.0675(13) Uani d . 1 . .
H H16 0.6028 0.3884 0.1278 0.081 Uiso calc R 1 . .
C C17 0.7222(4) 0.5385(6) 0.2158(5) 0.0794(16) Uani d . 1 . .
H H17 0.7839 0.5074 0.2313 0.095 Uiso calc R 1 . .
C C18 0.7388(4) 0.6556(6) 0.2532(4) 0.0799(16) Uani d . 1 . .
H H18 0.8125 0.7031 0.2921 0.096 Uiso calc R 1 . .
C C19 0.6498(4) 0.7042(5) 0.2346(4) 0.0702(13) Uani d . 1 . .
H H19 0.6635 0.7838 0.2604 0.084 Uiso calc R 1 . .
C C20 0.5363(3) 0.6337(4) 0.1761(4) 0.0548(11) Uani d . 1 . .
C C21 0.1505(3) 0.7323(4) 0.4700(4) 0.0517(10) Uani d . 1 . .
C C22 0.0402(4) 0.7060(4) 0.4609(4) 0.0624(12) Uani d . 1 . .
H H22 -0.0027 0.6284 0.4162 0.075 Uiso calc R 1 . .
C C23 -0.0049(4) 0.7924(5) 0.5166(5) 0.0818(16) Uani d . 1 . .
H H23 -0.0777 0.7725 0.5099 0.098 Uiso calc R 1 . .
C C24 0.0557(5) 0.9092(5) 0.5830(6) 0.101(2) Uani d . 1 . .
H H24 0.0229 0.9676 0.6177 0.121 Uiso calc R 1 . .
C C25 0.1636(4) 0.9372(4) 0.5965(5) 0.0924(18) Uani d . 1 . .
H H25 0.2060 1.0151 0.6449 0.111 Uiso calc R 1 . .
C C26 0.2139(4) 0.8500(4) 0.5382(4) 0.0590(11) Uani d . 1 . .
C C27 0.3295(4) 0.8878(4) 0.5621(4) 0.0578(11) Uani d . 1 . .
H H27 0.3662 0.9668 0.6161 0.069 Uiso calc R 1 . .
C C28 0.5039(3) 0.8682(3) 0.5481(3) 0.0424(9) Uani d . 1 . .
C C29 0.5628(3) 0.9868(3) 0.6164(4) 0.0525(10) Uani d . 1 . .
H H29 0.5259 1.0428 0.6464 0.063 Uiso calc R 1 . .
C C30 0.6742(4) 1.0215(4) 0.6398(4) 0.0614(11) Uani d . 1 . .
H H30 0.7124 1.1007 0.6847 0.074 Uiso calc R 1 . .
C C31 0.7297(4) 0.9379(4) 0.5960(4) 0.0645(12) Uani d . 1 . .
H H31 0.8055 0.9614 0.6125 0.077 Uiso calc R 1 . .
C C32 0.6732(3) 0.8196(4) 0.5278(4) 0.0558(11) Uani d . 1 . .
H H32 0.7105 0.7644 0.4972 0.067 Uiso calc R 1 . .
C C33 0.5609(3) 0.7839(3) 0.5052(3) 0.0427(9) Uani d . 1 . .
C C34 0.5450(3) 0.5817(3) 0.4215(3) 0.0449(9) Uani d . 1 . .
H H34 0.6239 0.6026 0.4540 0.054 Uiso calc R 1 . .
C C35 0.4890(3) 0.4598(3) 0.3569(3) 0.0432(9) Uani d . 1 . .
C C36 0.5582(4) 0.3811(3) 0.3384(4) 0.0558(10) Uani d . 1 . .
H H36 0.6362 0.4106 0.3696 0.067 Uiso calc R 1 . .
C C37 0.5117(4) 0.2625(4) 0.2752(4) 0.0658(12) Uani d . 1 . .
H H37 0.5577 0.2118 0.2625 0.079 Uiso calc R 1 . .
C C38 0.3965(4) 0.2190(4) 0.2305(4) 0.0693(13) Uani d . 1 . .
H H38 0.3649 0.1384 0.1866 0.083 Uiso calc R 1 . .
C C39 0.3272(4) 0.2930(4) 0.2499(4) 0.0691(13) Uani d . 1 . .
H H39 0.2498 0.2615 0.2209 0.083 Uiso calc R 1 . .
C C40 0.3718(3) 0.4161(3) 0.3133(4) 0.0503(10) Uani d . 1 . .
C C41 0.1861(5) 0.7092(5) 0.7313(5) 0.0967(18) Uani d . 1 . .
H H41A 0.1500 0.7682 0.7646 0.145 Uiso calc R 1 . .
H H41B 0.2180 0.7274 0.6859 0.145 Uiso calc R 1 . .
H H41C 0.2453 0.7068 0.7952 0.145 Uiso calc R 1 . .
H H7WB 0.1494 0.5026 0.5366 0.116 Uiso d RD 1 . .
H H7WA 0.1725 0.4961 0.4429 0.116 Uiso d RD 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O5 Fe1 O1 . . 109.47(13) ?
O5 Fe1 O2 . . 109.06(13) ?
O1 Fe1 O2 . . 89.13(13) ?
O5 Fe1 N2 . . 102.31(12) ?
O1 Fe1 N2 . . 147.27(13) ?
O2 Fe1 N2 . . 87.79(13) ?
O5 Fe1 N1 . . 106.82(12) ?
O1 Fe1 N1 . . 87.13(12) ?
O2 Fe1 N1 . . 143.05(12) ?
N2 Fe1 N1 . . 76.19(12) ?
O5 Fe2 O4 . . 110.14(13) ?
O5 Fe2 O3 . . 107.68(12) ?
O4 Fe2 O3 . . 90.01(12) ?
O5 Fe2 N3 . . 102.33(12) ?
O4 Fe2 N3 . . 146.57(13) ?
O3 Fe2 N3 . . 87.54(12) ?
O5 Fe2 N4 . . 106.81(12) ?
O4 Fe2 N4 . . 87.08(12) ?
O3 Fe2 N4 . . 144.17(12) ?
N3 Fe2 N4 . . 75.93(12) ?
C1 O1 Fe1 . . 133.1(3) ?
C20 O2 Fe1 . . 131.4(3) ?
C21 O3 Fe2 . . 130.6(3) ?
C40 O4 Fe2 . . 131.8(3) ?
Fe2 O5 Fe1 . . 146.68(16) ?
C41 O6 H6 . . 109.5 ?
H7WB O7 H7WA . . 90.6 ?
O10 O8 O9 . . 59.4(14) ?
O10 O9 O8 . . 51.1(9) ?
O8 O10 O9 . . 69.5(12) ?
C7 N1 C8 . . 121.2(3) ?
C7 N1 Fe1 . . 125.4(3) ?
C8 N1 Fe1 . . 113.4(2) ?
C14 N2 C13 . . 120.9(3) ?
C14 N2 Fe1 . . 124.9(3) ?
C13 N2 Fe1 . . 114.2(2) ?
C27 N3 C28 . . 121.3(3) ?
C27 N3 Fe2 . . 123.7(3) ?
C28 N3 Fe2 . . 114.8(2) ?
C34 N4 C33 . . 120.2(3) ?
C34 N4 Fe2 . . 125.6(2) ?
C33 N4 Fe2 . . 114.2(2) ?
O1 C1 C6 . . 123.0(4) ?
O1 C1 C2 . . 118.1(4) ?
C6 C1 C2 . . 118.8(4) ?
C3 C2 C1 . . 120.3(5) ?
C3 C2 H2 . . 119.9 ?
C1 C2 H2 . . 119.9 ?
C2 C3 C4 . . 121.5(5) ?
C2 C3 H3 . . 119.2 ?
C4 C3 H3 . . 119.2 ?
C5 C4 C3 . . 119.0(5) ?
C5 C4 H4 . . 120.5 ?
C3 C4 H4 . . 120.5 ?
C4 C5 C6 . . 121.9(5) ?
C4 C5 H5 . . 119.1 ?
C6 C5 H5 . . 119.1 ?
C1 C6 C5 . . 118.4(4) ?
C1 C6 C7 . . 123.4(4) ?
C5 C6 C7 . . 118.2(4) ?
N1 C7 C6 . . 126.0(4) ?
N1 C7 H7 . . 117.0 ?
C6 C7 H7 . . 117.0 ?
C9 C8 C13 . . 119.3(4) ?
C9 C8 N1 . . 125.4(4) ?
C13 C8 N1 . . 115.2(3) ?
C10 C9 C8 . . 119.7(4) ?
C10 C9 H9 . . 120.1 ?
C8 C9 H9 . . 120.1 ?
C11 C10 C9 . . 120.7(4) ?
C11 C10 H10 . . 119.6 ?
C9 C10 H10 . . 119.6 ?
C12 C11 C10 . . 120.6(4) ?
C12 C11 H11 . . 119.7 ?
C10 C11 H11 . . 119.7 ?
C11 C12 C13 . . 120.3(4) ?
C11 C12 H12 . . 119.9 ?
C13 C12 H12 . . 119.8 ?
C12 C13 C8 . . 119.3(4) ?
C12 C13 N2 . . 125.6(4) ?
C8 C13 N2 . . 115.1(3) ?
N2 C14 C15 . . 126.0(4) ?
N2 C14 H14 . . 117.0 ?
C15 C14 H14 . . 117.0 ?
C20 C15 C16 . . 118.4(4) ?
C20 C15 C14 . . 123.6(4) ?
C16 C15 C14 . . 117.9(4) ?
C17 C16 C15 . . 121.9(5) ?
C17 C16 H16 . . 119.0 ?
C15 C16 H16 . . 119.0 ?
C16 C17 C18 . . 119.1(5) ?
C16 C17 H17 . . 120.4 ?
C18 C17 H17 . . 120.4 ?
C19 C18 C17 . . 121.7(5) ?
C19 C18 H18 . . 119.1 ?
C17 C18 H18 . . 119.1 ?
C18 C19 C20 . . 120.3(5) ?
C18 C19 H19 . . 119.9 ?
C20 C19 H19 . . 119.9 ?
O2 C20 C15 . . 123.3(4) ?
O2 C20 C19 . . 118.2(4) ?
C15 C20 C19 . . 118.5(4) ?
O3 C21 C26 . . 122.6(3) ?
O3 C21 C22 . . 118.8(4) ?
C26 C21 C22 . . 118.5(4) ?
C23 C22 C21 . . 121.0(5) ?
C23 C22 H22 . . 119.5 ?
C21 C22 H22 . . 119.5 ?
C22 C23 C24 . . 121.4(5) ?
C22 C23 H23 . . 119.3 ?
C24 C23 H23 . . 119.3 ?
C25 C24 C23 . . 119.0(5) ?
C25 C24 H24 . . 120.5 ?
C23 C24 H24 . . 120.5 ?
C24 C25 C26 . . 121.7(5) ?
C24 C25 H25 . . 119.2 ?
C26 C25 H25 . . 119.2 ?
C21 C26 C27 . . 124.1(4) ?
C21 C26 C25 . . 118.3(4) ?
C27 C26 C25 . . 117.3(4) ?
N3 C27 C26 . . 126.0(4) ?
N3 C27 H27 . . 117.0 ?
C26 C27 H27 . . 117.0 ?
C29 C28 C33 . . 119.3(3) ?
C29 C28 N3 . . 126.0(3) ?
C33 C28 N3 . . 114.7(3) ?
C30 C29 C28 . . 120.9(4) ?
C30 C29 H29 . . 119.6 ?
C28 C29 H29 . . 119.6 ?
C29 C30 C31 . . 119.6(4) ?
C29 C30 H30 . . 120.2 ?
C31 C30 H30 . . 120.2 ?
C32 C31 C30 . . 120.7(4) ?
C32 C31 H31 . . 119.7 ?
C30 C31 H31 . . 119.7 ?
C33 C32 C31 . . 119.9(4) ?
C33 C32 H32 . . 120.0 ?
C31 C32 H32 . . 120.0 ?
C32 C33 C28 . . 119.6(3) ?
C32 C33 N4 . . 125.0(3) ?
C28 C33 N4 . . 115.4(3) ?
N4 C34 C35 . . 125.7(3) ?
N4 C34 H34 . . 117.2 ?
C35 C34 H34 . . 117.2 ?
C40 C35 C36 . . 119.8(4) ?
C40 C35 C34 . . 123.4(3) ?
C36 C35 C34 . . 116.8(3) ?
C37 C36 C35 . . 121.0(4) ?
C37 C36 H36 . . 119.5 ?
C35 C36 H36 . . 119.5 ?
C36 C37 C38 . . 119.6(4) ?
C36 C37 H37 . . 120.2 ?
C38 C37 H37 . . 120.2 ?
C37 C38 C39 . . 121.0(4) ?
C37 C38 H38 . . 119.5 ?
C39 C38 H38 . . 119.5 ?
C38 C39 C40 . . 121.1(4) ?
C38 C39 H39 . . 119.4 ?
C40 C39 H39 . . 119.5 ?
O4 C40 C35 . . 123.5(3) ?
O4 C40 C39 . . 118.9(4) ?
C35 C40 C39 . . 117.6(4) ?
O6 C41 H41A . . 109.5 ?
O6 C41 H41B . . 109.5 ?
H41A C41 H41B . . 109.5 ?
O6 C41 H41C . . 109.5 ?
H41A C41 H41C . . 109.5 ?
H41B C41 H41C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 O5 . 1.786(3) ?
Fe1 O1 . 1.912(3) ?
Fe1 O2 . 1.921(3) ?
Fe1 N2 . 2.106(3) ?
Fe1 N1 . 2.123(3) ?
Fe2 O5 . 1.784(3) ?
Fe2 O4 . 1.919(3) ?
Fe2 O3 . 1.922(3) ?
Fe2 N3 . 2.116(3) ?
Fe2 N4 . 2.119(3) ?
O1 C1 . 1.329(5) ?
O2 C20 . 1.325(5) ?
O3 C21 . 1.327(5) ?
O4 C40 . 1.325(5) ?
O6 C41 . 1.424(6) ?
O6 H6 . 0.8200 ?
O7 H7WB . 0.9910 ?
O7 H7WA . 0.9611 ?
O8 O10 . 1.063(14) ?
O8 O9 . 1.280(12) ?
O9 O10 . 1.18(2) ?
N1 C7 . 1.307(5) ?
N1 C8 . 1.416(5) ?
N2 C14 . 1.304(5) ?
N2 C13 . 1.409(5) ?
N3 C27 . 1.301(5) ?
N3 C28 . 1.418(5) ?
N4 C34 . 1.300(5) ?
N4 C33 . 1.416(4) ?
C1 C6 . 1.403(6) ?
C1 C2 . 1.407(6) ?
C2 C3 . 1.370(7) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.386(8) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.351(7) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.421(6) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.428(6) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.387(5) ?
C8 C13 . 1.408(5) ?
C9 C10 . 1.376(6) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.374(7) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.357(6) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.393(5) ?
C12 H12 . 0.9300 ?
C14 C15 . 1.429(5) ?
C14 H14 . 0.9300 ?
C15 C20 . 1.404(6) ?
C15 C16 . 1.413(5) ?
C16 C17 . 1.365(7) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.372(7) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.366(7) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.421(6) ?
C19 H19 . 0.9300 ?
C21 C26 . 1.403(6) ?
C21 C22 . 1.405(6) ?
C22 C23 . 1.364(6) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.386(7) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.356(7) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.430(6) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.428(6) ?
C27 H27 . 0.9300 ?
C28 C29 . 1.398(5) ?
C28 C33 . 1.405(5) ?
C29 C30 . 1.371(6) ?
C29 H29 . 0.9300 ?
C30 C31 . 1.388(6) ?
C30 H30 . 0.9300 ?
C31 C32 . 1.387(6) ?
C31 H31 . 0.9300 ?
C32 C33 . 1.387(5) ?
C32 H32 . 0.9300 ?
C34 C35 . 1.427(5) ?
C34 H34 . 0.9300 ?
C35 C40 . 1.400(5) ?
C35 C36 . 1.418(5) ?
C36 C37 . 1.369(6) ?
C36 H36 . 0.9300 ?
C37 C38 . 1.374(6) ?
C37 H37 . 0.9300 ?
C38 C39 . 1.379(6) ?
C38 H38 . 0.9300 ?
C39 C40 . 1.416(6) ?
C39 H39 . 0.9300 ?
C41 H41A . 0.9600 ?
C41 H41B . 0.9600 ?
C41 H41C . 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O6 H6 O7 2_566 0.82 2.15 2.916(6) 156.0
O7 H7WB O6 . 0.99 1.87 2.808(6) 157.7
O7 H7WA O3 . 0.96 2.17 3.090(5) 159.6
O7 H7WA O4 . 0.96 2.62 3.330(5) 130.6
