#------------------------------------------------------------------------------
#$Date: 2019-11-23 00:57:29 +0200 (Sat, 23 Nov 2019) $
#$Revision: 231720 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/62/4346297.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_4346297
loop_
_publ_author_name
'Herchel, Radovan'
'Nemec, Ivan'
'Machata, Marek'
'Trávníček, Zdeněk'
_publ_section_title
;
 Experimental and Theoretical Investigations of Magnetic Exchange Pathways
 in Structurally Diverse Iron(III) Schiff-Base Complexes.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8625
_journal_page_last               8638
_journal_paper_doi               10.1021/acs.inorgchem.5b01271
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C26 H20 Fe K N2 O5'
_chemical_formula_weight         535.39
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/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                 93.817(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4940(6)
_cell_length_b                   17.8349(9)
_cell_length_c                   10.0392(6)
_cell_measurement_temperature    293(2)
_cell_volume                     2232.1(2)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2006)'
_computing_publication_material  ' enCIFer (Allen et al., 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            19113
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    0.906
_exptl_absorpt_correction_T_max  0.7856
_exptl_absorpt_correction_T_min  0.7423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         3919
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0699P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1196
_reflns_number_gt                2966
_reflns_number_total             3919
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01271_si_002.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4346297
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.24480(3) 0.10585(2) 0.50584(4) 0.03694(16) Uani 1 1 d . . .
K1 K 0.21179(7) 0.31536(4) 0.36678(7) 0.0618(3) Uani 1 1 d . . .
O1 O 0.28866(16) 0.17046(12) 0.3534(2) 0.0501(5) Uani 1 1 d . . .
O1S O 0.2443(2) 0.39280(15) 0.5876(2) 0.0701(7) Uani 1 1 d D . .
H1S H 0.241(4) 0.4398(6) 0.592(4) 0.105 Uiso 1 1 d D . .
H2S H 0.248(4) 0.371(2) 0.662(2) 0.105 Uiso 1 1 d D . .
O2 O 0.24688(16) 0.06066(13) 0.68439(19) 0.0507(6) Uani 1 1 d . . .
O3 O 0.18599(18) 0.19923(13) 0.5853(2) 0.0553(6) Uani 1 1 d . . .
O4 O 0.25775(18) 0.01176(13) 0.4084(2) 0.0615(6) Uani 1 1 d . A .
N1 N 0.41560(19) 0.10815(14) 0.5374(2) 0.0418(6) Uani 1 1 d . A .
N2A N 0.0741(3) 0.1045(2) 0.4546(4) 0.0380(7) Uani 0.712(4) 1 d P A 1
C1 C 0.3927(2) 0.18883(17) 0.3528(3) 0.0439(7) Uani 1 1 d . . .
C2 C 0.4305(3) 0.2389(2) 0.2616(3) 0.0564(9) Uani 1 1 d . . .
H2 H 0.3826 0.2616 0.1992 0.068 Uiso 1 1 calc R . .
C3 C 0.5385(3) 0.2555(2) 0.2621(3) 0.0601(9) Uani 1 1 d . . .
H3 H 0.5623 0.2909 0.2029 0.072 Uiso 1 1 calc R A .
C4 C 0.6115(3) 0.2195(2) 0.3506(3) 0.0590(9) Uani 1 1 d . A .
H4 H 0.6845 0.2289 0.3481 0.071 Uiso 1 1 calc R . .
C5 C 0.5750(3) 0.16982(19) 0.4419(3) 0.0509(8) Uani 1 1 d . . .
H5 H 0.6237 0.1461 0.5021 0.061 Uiso 1 1 calc R A .
C6 C 0.4664(2) 0.15483(16) 0.4450(3) 0.0408(7) Uani 1 1 d . A .
C7 C 0.4710(2) 0.06264(17) 0.6129(3) 0.0449(7) Uani 1 1 d . . .
H7 H 0.5442 0.0597 0.6020 0.054 Uiso 1 1 calc R A .
C8 C 0.4285(2) 0.01586(17) 0.7132(3) 0.0423(7) Uani 1 1 d . A .
C9 C 0.5022(3) -0.03065(18) 0.7856(3) 0.0504(8) Uani 1 1 d . . .
H9 H 0.5737 -0.0303 0.7651 0.061 Uiso 1 1 calc R A .
C10 C 0.4715(3) -0.0762(2) 0.8849(3) 0.0557(9) Uani 1 1 d . A .
H10 H 0.5213 -0.1066 0.9320 0.067 Uiso 1 1 calc R . .
C11 C 0.3658(3) -0.0765(2) 0.9144(3) 0.0573(9) Uani 1 1 d . . .
H11 H 0.3445 -0.1078 0.9819 0.069 Uiso 1 1 calc R A .
C12 C 0.2909(3) -0.0320(2) 0.8472(3) 0.0556(9) Uani 1 1 d . A .
H12 H 0.2199 -0.0337 0.8697 0.067 Uiso 1 1 calc R . .
C13 C 0.3195(2) 0.01600(17) 0.7452(3) 0.0442(7) Uani 1 1 d . . .
C14 C 0.0810(2) 0.21022(16) 0.5877(3) 0.0420(7) Uani 1 1 d . . .
C15 C 0.0394(2) 0.27025(17) 0.6572(3) 0.0448(7) Uani 1 1 d . . .
H15 H 0.0862 0.3037 0.7020 0.054 Uiso 1 1 calc R . .
C16 C -0.0685(3) 0.28066(18) 0.6606(3) 0.0499(8) Uani 1 1 d . . .
H16 H -0.0949 0.3205 0.7085 0.060 Uiso 1 1 calc R A .
C17 C -0.1395(3) 0.2314(2) 0.5918(3) 0.0588(9) Uani 1 1 d . A .
H17 H -0.2132 0.2382 0.5929 0.071 Uiso 1 1 calc R . .
C18 C -0.0989(3) 0.1727(2) 0.5228(3) 0.0585(9) Uani 1 1 d . . .
H18 H -0.1458 0.1398 0.4770 0.070 Uiso 1 1 calc R A .
C19 C 0.0097(3) 0.16167(16) 0.5198(3) 0.0475(8) Uani 1 1 d . A .
C20A C 0.0255(3) 0.0573(2) 0.3727(4) 0.0380(7) Uani 0.712(4) 1 d P A 1
H20A H -0.0488 0.0596 0.3596 0.046 Uiso 0.712(4) 1 calc PR A 1
C21 C 0.0809(3) 0.00306(18) 0.3034(3) 0.0516(8) Uani 1 1 d . . .
C22 C 0.0122(3) -0.0331(3) 0.2064(4) 0.0787(12) Uani 1 1 d . A .
H22 H -0.0598 -0.0197 0.1975 0.094 Uiso 1 1 calc R . .
C23 C 0.0486(3) -0.0867(2) 0.1264(4) 0.0725(11) Uani 1 1 d . . .
H23 H 0.0023 -0.1095 0.0623 0.087 Uiso 1 1 calc R A .
C24 C 0.1529(3) -0.10710(19) 0.1401(3) 0.0572(9) Uani 1 1 d . A .
H24 H 0.1776 -0.1440 0.0842 0.069 Uiso 1 1 calc R . .
C25 C 0.2234(3) -0.07506(18) 0.2336(3) 0.0481(7) Uani 1 1 d . . .
H25 H 0.2944 -0.0910 0.2410 0.058 Uiso 1 1 calc R A .
C26 C 0.1901(2) -0.01865(17) 0.3183(3) 0.0434(7) Uani 1 1 d . A .
N2B N 0.0918(9) 0.0731(6) 0.4114(9) 0.0380(7) Uani 0.288(4) 1 d P A 2
C20B C 0.0020(9) 0.0965(6) 0.4363(10) 0.0380(7) Uani 0.288(4) 1 d P A 2
H20B H -0.0624 0.0746 0.4047 0.046 Uiso 0.288(4) 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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
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
O4 Fe1 O2 96.19(9) . .
O4 Fe1 O3 162.96(10) . .
O2 Fe1 O3 87.76(9) . .
O4 Fe1 O1 94.31(9) . .
O2 Fe1 O1 159.65(9) . .
O3 Fe1 O1 87.28(9) . .
O4 Fe1 N1 88.60(9) . .
O2 Fe1 N1 85.41(9) . .
O3 Fe1 N1 108.27(9) . .
O1 Fe1 N1 77.46(9) . .
O4 Fe1 N2B 69.4(3) . .
O2 Fe1 N2B 104.3(2) . .
O3 Fe1 N2B 93.6(3) . .
O1 Fe1 N2B 95.7(2) . .
N1 Fe1 N2B 156.6(3) . .
O4 Fe1 N2A 89.11(13) . .
O2 Fe1 N2A 99.53(11) . .
O3 Fe1 N2A 73.87(13) . .
O1 Fe1 N2A 98.01(11) . .
N1 Fe1 N2A 174.75(11) . .
N2B Fe1 N2A 20.0(2) . .
O4 Fe1 K1 141.71(7) . 4_566
O2 Fe1 K1 45.71(7) . 4_566
O3 Fe1 K1 43.44(6) . 4_566
O1 Fe1 K1 122.97(7) . 4_566
N1 Fe1 K1 91.22(6) . 4_566
N2B Fe1 K1 110.9(3) . 4_566
N2A Fe1 K1 93.50(11) . 4_566
O4 Fe1 K1 129.60(7) . .
O2 Fe1 K1 134.16(7) . .
O3 Fe1 K1 48.06(6) . .
O1 Fe1 K1 39.62(6) . .
N1 Fe1 K1 96.47(7) . .
N2B Fe1 K1 91.8(3) . .
N2A Fe1 K1 81.38(10) . .
K1 Fe1 K1 88.458(13) 4_566 .
O1S K1 O1 119.94(8) . .
O1S K1 O3 153.20(8) . 4_565
O1 K1 O3 83.26(7) . 4_565
O1S K1 O2 96.31(7) . 4_565
O1 K1 O2 127.60(6) . 4_565
O3 K1 O2 57.09(6) 4_565 4_565
O1S K1 O3 76.54(8) . .
O1 K1 O3 56.87(6) . .
O3 K1 O3 130.11(4) 4_565 .
O2 K1 O3 172.74(6) 4_565 .
O1S K1 C14 149.57(9) . 4_565
O1 K1 C14 89.03(7) . 4_565
O3 K1 C14 24.66(6) 4_565 4_565
O2 K1 C14 69.29(7) 4_565 4_565
O3 K1 C14 117.61(7) . 4_565
O1S K1 C1 109.76(9) . .
O1 K1 C1 24.59(7) . .
O3 K1 C1 85.72(7) 4_565 .
O2 K1 C1 111.70(7) 4_565 .
O3 K1 C1 70.24(7) . .
C14 K1 C1 100.55(8) 4_565 .
O1S K1 C15 147.65(9) . 4_565
O1 K1 C15 75.49(7) . 4_565
O3 K1 C15 44.99(7) 4_565 4_565
O2 K1 C15 94.00(7) 4_565 4_565
O3 K1 C15 92.80(7) . 4_565
C14 K1 C15 24.89(7) 4_565 4_565
C1 K1 C15 94.53(8) . 4_565
O1S K1 C2 113.87(9) . .
O1 K1 C2 45.41(7) . .
O3 K1 C2 71.57(8) 4_565 .
O2 K1 C2 87.14(7) 4_565 .
O3 K1 C2 94.54(7) . .
C14 K1 C2 92.69(8) 4_565 .
C1 K1 C2 24.56(8) . .
C15 K1 C2 97.17(8) 4_565 .
O1S K1 C14 78.07(8) . .
O1 K1 C14 72.54(7) . .
O3 K1 C14 124.83(7) 4_565 .
O2 K1 C14 157.44(7) 4_565 .
O3 K1 C14 22.92(6) . .
C14 K1 C14 104.71(7) 4_565 .
C1 K1 C14 90.65(8) . .
C15 K1 C14 80.71(7) 4_565 .
C2 K1 C14 115.20(8) . .
O1S K1 Fe1 124.83(6) . 4_565
O1 K1 Fe1 103.38(5) . 4_565
O3 K1 Fe1 29.13(4) 4_565 4_565
O2 K1 Fe1 28.75(4) 4_565 4_565
O3 K1 Fe1 158.10(5) . 4_565
C14 K1 Fe1 47.09(5) 4_565 4_565
C1 K1 Fe1 95.38(5) . 4_565
C15 K1 Fe1 71.37(5) 4_565 4_565
C2 K1 Fe1 73.28(6) . 4_565
C14 K1 Fe1 151.79(6) . 4_565
O1S K1 Fe1 100.98(6) . .
O1 K1 Fe1 27.79(4) . .
O3 K1 Fe1 105.33(5) 4_565 .
O2 K1 Fe1 155.37(5) 4_565 .
O3 K1 Fe1 29.31(4) . .
C14 K1 Fe1 102.03(6) 4_565 .
C1 K1 Fe1 45.64(5) . .
C15 K1 Fe1 80.64(6) 4_565 .
C2 K1 Fe1 69.90(6) . .
C14 K1 Fe1 45.65(5) . .
Fe1 K1 Fe1 129.82(2) 4_565 .
C1 O1 Fe1 117.06(18) . .
C1 O1 K1 96.42(17) . .
Fe1 O1 K1 112.59(9) . .
K1 O1S H1S 125(3) . .
K1 O1S H2S 120(3) . .
H1S O1S H2S 115(4) . .
C13 O2 Fe1 129.33(17) . .
C13 O2 K1 107.04(16) . 4_566
Fe1 O2 K1 105.54(9) . 4_566
C14 O3 Fe1 121.2(2) . .
C14 O3 K1 92.43(16) . 4_566
Fe1 O3 K1 107.44(9) . 4_566
C14 O3 K1 93.71(16) . .
Fe1 O3 K1 102.63(8) . .
K1 O3 K1 140.26(9) 4_566 .
C26 O4 Fe1 128.9(2) . .
C7 N1 C6 120.5(2) . .
C7 N1 Fe1 124.8(2) . .
C6 N1 Fe1 113.47(18) . .
C20A N2A C19 118.8(4) . .
C20A N2A Fe1 124.8(3) . .
C19 N2A Fe1 116.4(3) . .
O1 C1 C2 122.3(3) . .
O1 C1 C6 119.1(3) . .
C2 C1 C6 118.6(3) . .
O1 C1 K1 58.99(15) . .
C2 C1 K1 81.23(19) . .
C6 C1 K1 135.3(2) . .
C3 C2 C1 120.8(3) . .
C3 C2 K1 137.9(3) . .
C1 C2 K1 74.21(18) . .
C3 C2 H2 119.6 . .
C1 C2 H2 119.6 . .
K1 C2 H2 61.6 . .
C2 C3 C4 120.2(3) . .
C2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
C5 C4 C3 119.5(3) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
C4 C5 C6 120.5(3) . .
C4 C5 H5 119.7 . .
C6 C5 H5 119.7 . .
C5 C6 C1 120.2(3) . .
C5 C6 N1 127.3(3) . .
C1 C6 N1 112.4(2) . .
N1 C7 C8 124.9(3) . .
N1 C7 H7 117.5 . .
C8 C7 H7 117.5 . .
C9 C8 C13 119.4(3) . .
C9 C8 C7 116.4(3) . .
C13 C8 C7 124.2(3) . .
C10 C9 C8 121.6(3) . .
C10 C9 H9 119.2 . .
C8 C9 H9 119.2 . .
C9 C10 C11 118.9(3) . .
C9 C10 H10 120.6 . .
C11 C10 H10 120.6 . .
C12 C11 C10 121.8(3) . .
C12 C11 H11 119.1 . .
C10 C11 H11 119.1 . .
C11 C12 C13 121.0(3) . .
C11 C12 H12 119.5 . .
C13 C12 H12 119.5 . .
O2 C13 C12 120.2(3) . .
O2 C13 C8 122.3(3) . .
C12 C13 C8 117.4(3) . .
O3 C14 C19 120.1(3) . .
O3 C14 C15 121.5(3) . .
C19 C14 C15 118.4(3) . .
O3 C14 K1 62.92(15) . 4_566
C19 C14 K1 128.18(19) . 4_566
C15 C14 K1 81.72(17) . 4_566
O3 C14 K1 63.37(14) . .
C19 C14 K1 110.13(18) . .
C15 C14 K1 96.53(18) . .
K1 C14 K1 114.33(10) 4_566 .
C16 C15 C14 121.2(3) . .
C16 C15 K1 130.9(2) . 4_566
C14 C15 K1 73.39(17) . 4_566
C16 C15 H15 119.4 . .
C14 C15 H15 119.4 . .
K1 C15 H15 68.0 4_566 .
C15 C16 C17 119.8(3) . .
C15 C16 H16 120.1 . .
C17 C16 H16 120.1 . .
C18 C17 C16 119.1(3) . .
C18 C17 H17 120.5 . .
C16 C17 H17 120.5 . .
C17 C18 C19 121.3(3) . .
C17 C18 H18 119.3 . .
C19 C18 H18 119.3 . .
C18 C19 C14 120.2(3) . .
C18 C19 C20B 95.8(5) . .
C14 C19 C20B 144.0(5) . .
C18 C19 N2A 132.6(3) . .
C14 C19 N2A 107.3(3) . .
C20B C19 N2A 36.8(4) . .
N2A C20A C21 122.4(4) . .
N2A C20A H20A 118.8 . .
C21 C20A H20A 118.8 . .
N2A C20A H20B 93.6 . .
C21 C20A H20B 143.0 . .
H20A C20A H20B 26.8 . .
C20A C21 C22 111.2(3) . .
C20A C21 C26 129.8(3) . .
C22 C21 C26 119.0(3) . .
C20A C21 N2B 34.4(4) . .
C22 C21 N2B 144.9(5) . .
C26 C21 N2B 95.8(5) . .
C23 C22 C21 121.5(3) . .
C23 C22 H22 119.2 . .
C21 C22 H22 119.2 . .
C22 C23 C24 119.4(3) . .
C22 C23 H23 120.3 . .
C24 C23 H23 120.3 . .
C23 C24 C25 122.0(3) . .
C23 C24 H24 119.0 . .
C25 C24 H24 119.0 . .
C24 C25 C26 120.9(3) . .
C24 C25 H25 119.6 . .
C26 C25 H25 119.6 . .
O4 C26 C25 120.8(3) . .
O4 C26 C21 122.1(3) . .
C25 C26 C21 117.2(3) . .
C20B N2B C21 110.5(9) . .
C20B N2B Fe1 127.5(9) . .
C21 N2B Fe1 121.7(6) . .
N2B C20B C19 111.4(10) . .
N2B C20B H20B 124.3 . .
C19 C20B H20B 124.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O4 1.954(2) .
Fe1 O2 1.9640(19) .
Fe1 O3 2.007(2) .
Fe1 O1 2.020(2) .
Fe1 N1 2.137(2) .
Fe1 N2B 2.157(11) .
Fe1 N2A 2.160(4) .
Fe1 K1 3.9337(8) 4_566
Fe1 K1 4.0005(9) .
K1 O1S 2.621(3) .
K1 O1 2.763(2) .
K1 O3 2.835(2) 4_565
K1 O2 2.923(2) 4_565
K1 O3 3.049(2) .
K1 C14 3.181(3) 4_565
K1 C1 3.204(3) .
K1 C15 3.285(3) 4_565
K1 C2 3.290(3) .
K1 C14 3.404(3) .
K1 Fe1 3.9337(8) 4_565
O1 C1 1.341(4) .
O1S H1S 0.840(10) .
O1S H2S 0.843(10) .
O2 C13 1.325(3) .
O2 K1 2.923(2) 4_566
O3 C14 1.328(4) .
O3 K1 2.835(2) 4_566
O4 C26 1.314(3) .
N1 C7 1.281(4) .
N1 C6 1.427(4) .
N2A C20A 1.299(7) .
N2A C19 1.479(5) .
C1 C2 1.384(4) .
C1 C6 1.400(4) .
C2 C3 1.381(5) .
C2 H2 0.9300 .
C3 C4 1.387(5) .
C3 H3 0.9300 .
C4 C5 1.374(4) .
C4 H4 0.9300 .
C5 C6 1.385(4) .
C5 H5 0.9300 .
C7 C8 1.436(4) .
C7 H7 0.9300 .
C8 C9 1.406(4) .
C8 C13 1.419(4) .
C9 C10 1.362(4) .
C9 H9 0.9300 .
C10 C11 1.372(4) .
C10 H10 0.9300 .
C11 C12 1.371(4) .
C11 H11 0.9300 .
C12 C13 1.400(4) .
C12 H12 0.9300 .
C14 C19 1.388(4) .
C14 C15 1.397(4) .
C14 K1 3.181(3) 4_566
C15 C16 1.364(4) .
C15 K1 3.285(3) 4_566
C15 H15 0.9300 .
C16 C17 1.398(5) .
C16 H16 0.9300 .
C17 C18 1.370(5) .
C17 H17 0.9300 .
C18 C19 1.373(5) .
C18 H18 0.9300 .
C19 C20B 1.433(11) .
C20A C21 1.401(5) .
C20A H20A 0.9300 .
C20A H20B 1.2037 .
C21 C22 1.411(5) .
C21 C26 1.416(4) .
C21 N2B 1.653(11) .
C22 C23 1.346(5) .
C22 H22 0.9300 .
C23 C24 1.352(5) .
C23 H23 0.9300 .
C24 C25 1.369(4) .
C24 H24 0.9300 .
C25 C26 1.398(4) .
C25 H25 0.9300 .
N2B C20B 1.239(18) .
C20B H20B 0.9300 .
