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#$Date: 2025-08-20 22:19:29 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301836 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/65/4306567.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_4306567
loop_
_publ_author_name
'Birgit Weber'
'Eike S. Kaps'
'Jaroslava Obel'
'Klaus Achterhold'
'Fritz G. Parak'
_publ_contact_author_address
;
Department Chemie und Biochemie
Ludwig-Maximilians Universität
Butenandtstraße 5-13 (Haus F)
D-81377 München
Germany
;
_publ_contact_author_email       bwmch@cup.uni-muenchen.de
_publ_contact_author_fax         '+49 89 218077407'
_publ_contact_author_name        'Birgit Weber'
_publ_contact_author_phone       '+49 89 218077772'
_publ_section_title
;
Synthesis and Characterization of a Dinuclear Iron(II) Spin Crossover
Complex with Wide Hysteresis
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10779
_journal_page_last               10787
_journal_paper_doi               10.1021/ic801388a
_journal_volume                  47
_journal_year                    2008
_chemical_compound_source
;
The iron complex [Fe2L7b(MeOH)4] was refluxed in N-methylimidazole
and after cooling black crystals were obtained.
;
_chemical_formula_moiety         'C46 H54 Fe2 N12 O8, 4(C4 H6 N2)'
_chemical_formula_sum            'C62 H78 Fe2 N20 O8'
_chemical_formula_weight         1343.102
_chemical_name_common            Fe2L7bMeIm8LS
_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_author_name               'Weber, B.'
_audit_block_code                Fe2_L7b_N-meim_8_mo136_weber
_audit_creation_date
;
'Sun Jun 08 12:05:35 2008'
;
_audit_creation_method           'form98_non/compatible with shelxl97-2'
_audit_update_record             30-june-08
_cell_angle_alpha                114.54(2)
_cell_angle_beta                 109.45(3)
_cell_angle_gamma                91.78(2)
_cell_formula_units_Z            1
_cell_length_a                   10.054(3)
_cell_length_b                   13.352(3)
_cell_length_c                   13.825(4)
_cell_measurement_reflns_used    17365
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      25.2488
_cell_measurement_theta_min      3.7523
_cell_volume                     1560.6(9)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_molecular_graphics
;
ORTEP (M. N. Burnett, C. K. Johnson, ORTEP-III: Oak Ridge Thermal Ellipsoid
Plot Program for Crystal Structure Illustrations, Oak Ridge National
Laboratory Report ORNL-6895, 1996). Windows version (L. J. Farrugia, Univ.
Glasgow) used --- SCHAKAL (E. Keller, University of  Freiburg (Breisgau),
Germany, 1995).
;
_computing_publication_material
;
PLATON (A. L. Spek, Acta Crystallogr, Sect. A, 1990, 46, C34, 1995 version).
--- T.B.Cohen, Pure Appl. Chem. 1996,68,2339-2359 (atomic masses).
;
_computing_structure_refinement
'SHELXL-97 (G. M. Sheldrick. University of Göttingen, 97-2 version)'
_computing_structure_solution
;
A. Altomare, M. C. Burla, M. Camalli, G. L. Cascarano, C. Giacovazzo, A.
Guagliardi, A. G. G. Moliterni, G. Polidori, R. Spagna: SIR97: a new tool for
crystal structure determination and refinement; J. Appl. Crystallogr. 1999,
32, 115-119.
;
_diffrn_ambient_temperature      125(2)
_diffrn_detector_area_resol_mean 15.9809
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       'CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_orient_matrix_UB_11      0.0246041052
_diffrn_orient_matrix_UB_12      0.0563165263
_diffrn_orient_matrix_UB_13      0.0436872897
_diffrn_orient_matrix_UB_21      0.0544608425
_diffrn_orient_matrix_UB_22      -0.0170562859
_diffrn_orient_matrix_UB_23      0.0344867151
_diffrn_orient_matrix_UB_31      0.0474682266
_diffrn_orient_matrix_UB_32      0.0092865643
_diffrn_orient_matrix_UB_33      -0.0249182733
_diffrn_radiation_collimation    '0.5 mm collimator'
_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  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22825
_diffrn_reflns_theta_full        24.25
_diffrn_reflns_theta_max         24.25
_diffrn_reflns_theta_min         3.76
_diffrn_source_current           45
_diffrn_source_power             2.48
_diffrn_source_type              'Spellman generator'
_diffrn_source_voltage           55
_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_T_max  0.9369
_exptl_absorpt_correction_T_min  0.8429
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'Absorption correction with XRed, rev 1.09, STOE (Darmstadt, Germany)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.4291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             706
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.148
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         4955
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0977P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1330
_refine_ls_wR_factor_ref         0.1513
_reflns_number_gt                3541
_reflns_number_total             5038
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801388a_si_002_3.cif
_cod_data_source_block           mo136
_cod_database_code               4306567
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Fe Fe 0.29825(5) 0.16852(4) -0.15581(4) 0.01959(19) Uani 1 1 d . . .
O1 O 0.3222(2) 0.22106(17) -0.26100(18) 0.0212(5) Uani 1 1 d . . .
O2 O 0.1328(2) 0.24035(17) -0.15739(18) 0.0210(5) Uani 1 1 d . . .
O3 O 0.6103(3) 0.1427(2) -0.4282(2) 0.0403(7) Uani 1 1 d . . .
O4 O -0.1251(3) 0.2595(3) 0.0284(3) 0.0591(9) Uani 1 1 d . . .
N1 N 0.4595(3) 0.0969(2) -0.1513(2) 0.0173(6) Uani 1 1 d . . .
N2 N 0.2788(3) 0.1170(2) -0.0510(2) 0.0183(6) Uani 1 1 d . . .
N3 N 0.1688(3) 0.0279(2) -0.2901(2) 0.0194(6) Uani 1 1 d . . .
N4 N 0.0747(3) -0.1242(2) -0.4559(2) 0.0243(7) Uani 1 1 d . . .
N5 N 0.4261(3) 0.3135(2) -0.0231(2) 0.0180(6) Uani 1 1 d . . .
N6 N 0.6169(3) 0.4451(2) 0.1061(2) 0.0249(7) Uani 1 1 d . . .
C1 C 0.4125(3) 0.2008(3) -0.3101(3) 0.0215(8) Uani 1 1 d . . .
C2 C 0.5184(3) 0.1342(3) -0.2925(3) 0.0212(8) Uani 1 1 d . . .
C3 C 0.5353(3) 0.0874(3) -0.2145(3) 0.0199(7) Uani 1 1 d . . .
H3 H 0.6076 0.0460 -0.2076 0.0476(18) Uiso 1 1 calc R . .
C4 C 0.4870(3) 0.0466(3) -0.0756(3) 0.0200(7) Uani 1 1 d . . .
C5 C 0.3869(3) 0.0568(3) -0.0216(3) 0.0193(7) Uani 1 1 d . . .
C6 C 0.1833(3) 0.1380(3) -0.0031(3) 0.0196(7) Uani 1 1 d . . .
H6 H 0.1898 0.1113 0.0504 0.0476(18) Uiso 1 1 calc R . .
C7 C 0.0701(3) 0.1980(3) -0.0248(3) 0.0216(8) Uani 1 1 d . . .
C8 C 0.0532(3) 0.2474(3) -0.1006(3) 0.0217(8) Uani 1 1 d . . .
C9 C 0.4021(3) 0.0093(3) 0.0525(3) 0.0204(7) Uani 1 1 d . . .
H9 H 0.3362 0.0150 0.0875 0.0476(18) Uiso 1 1 calc R . .
C10 C 0.3978(4) 0.2531(3) -0.3901(3) 0.0283(8) Uani 1 1 d . . .
H10A H 0.3242 0.2972 -0.3871 0.0476(18) Uiso 1 1 calc R . .
H10B H 0.3722 0.1951 -0.4671 0.0476(18) Uiso 1 1 calc R . .
H10C H 0.4876 0.3005 -0.3668 0.0476(18) Uiso 1 1 calc R . .
C11 C 0.6140(4) 0.1096(3) -0.3561(3) 0.0247(8) Uani 1 1 d . . .
C12 C 0.7243(4) 0.0394(3) -0.3348(3) 0.0296(9) Uani 1 1 d . . .
H12A H 0.7772 0.0299 -0.3834 0.0476(18) Uiso 1 1 calc R . .
H12B H 0.6766 -0.0327 -0.3518 0.0476(18) Uiso 1 1 calc R . .
H12C H 0.7892 0.0764 -0.2557 0.0476(18) Uiso 1 1 calc R . .
C13 C -0.0574(4) 0.3192(3) -0.1174(3) 0.0306(9) Uani 1 1 d . . .
H13A H -0.0549 0.3399 -0.1755 0.0476(18) Uiso 1 1 calc R . .
H13B H -0.0362 0.3857 -0.0465 0.0476(18) Uiso 1 1 calc R . .
H13C H -0.1515 0.2774 -0.1410 0.0476(18) Uiso 1 1 calc R . .
C14 C -0.0251(4) 0.2085(3) 0.0381(3) 0.0279(8) Uani 1 1 d . . .
C15 C -0.0037(4) 0.1574(3) 0.1191(3) 0.0349(9) Uani 1 1 d . . .
H15A H -0.0789 0.1683 0.1486 0.0476(18) Uiso 1 1 calc R . .
H15B H 0.0878 0.1929 0.1816 0.0476(18) Uiso 1 1 calc R . .
H15C H -0.0064 0.0785 0.0790 0.0476(18) Uiso 1 1 calc R . .
C16 C 0.0507(3) -0.0313(3) -0.2939(3) 0.0245(8) Uani 1 1 d . . .
H16 H 0.0164 -0.0105 -0.2350 0.0476(18) Uiso 1 1 calc R . .
C17 C -0.0070(4) -0.1229(3) -0.3953(3) 0.0268(8) Uani 1 1 d . . .
H17 H -0.0882 -0.1759 -0.4195 0.0476(18) Uiso 1 1 calc R . .
C18 C 0.1798(4) -0.0324(3) -0.3909(3) 0.0248(8) Uani 1 1 d . . .
H18 H 0.2506 -0.0133 -0.4131 0.0476(18) Uiso 1 1 calc R . .
C19 C 0.0521(4) -0.2100(3) -0.5734(3) 0.0374(10) Uani 1 1 d . . .
H19A H 0.0358 -0.2836 -0.5785 0.0476(18) Uiso 1 1 calc R . .
H19B H 0.1359 -0.2001 -0.5897 0.0476(18) Uiso 1 1 calc R . .
H19C H -0.0299 -0.2020 -0.6281 0.0476(18) Uiso 1 1 calc R . .
C20 C 0.3844(4) 0.4078(3) 0.0413(3) 0.0275(8) Uani 1 1 d . . .
H20 H 0.2897 0.4146 0.0319 0.0476(18) Uiso 1 1 calc R . .
C21 C 0.5005(4) 0.4886(3) 0.1196(3) 0.0266(8) Uani 1 1 d . . .
H21 H 0.5009 0.5601 0.1725 0.0476(18) Uiso 1 1 calc R . .
C22 C 0.5678(3) 0.3400(3) 0.0200(3) 0.0238(8) Uani 1 1 d . . .
H22 H 0.6266 0.2918 -0.0059 0.0476(18) Uiso 1 1 calc R . .
C23 C 0.7667(4) 0.5019(3) 0.1713(3) 0.0370(9) Uani 1 1 d . . .
H23A H 0.7780 0.5748 0.1742 0.0476(18) Uiso 1 1 calc R . .
H23B H 0.8259 0.4585 0.1349 0.0476(18) Uiso 1 1 calc R . .
H23C H 0.7952 0.5097 0.2481 0.0476(18) Uiso 1 1 calc R . .
N10 N 0.5747(3) 0.2403(2) 0.2885(2) 0.0283(7) Uani 1 1 d . . .
N11 N 0.3636(3) 0.2909(3) 0.2673(3) 0.0366(8) Uani 1 1 d . . .
N12 N 0.8010(4) 0.5178(3) 0.6098(3) 0.0466(9) Uani 1 1 d . . .
N13 N 0.7352(9) 0.5292(5) 0.4523(5) 0.119(2) Uani 1 1 d . . .
C30 C 0.5223(4) 0.2128(3) 0.3568(3) 0.0355(9) Uani 1 1 d . . .
H30 H 0.5656 0.1789 0.4028 0.0476(18) Uiso 1 1 calc R . .
C31 C 0.3945(4) 0.2458(3) 0.3421(3) 0.0360(9) Uani 1 1 d . . .
H31 H 0.3348 0.2385 0.3787 0.0476(18) Uiso 1 1 calc R . .
C32 C 0.4754(4) 0.2866(3) 0.2378(3) 0.0306(9) Uani 1 1 d . . .
H32 H 0.4848 0.3129 0.1873 0.0476(18) Uiso 1 1 calc R . .
C33 C 0.7110(4) 0.2264(3) 0.2753(4) 0.0424(10) Uani 1 1 d . . .
H33A H 0.7119 0.2413 0.2133 0.0476(18) Uiso 1 1 calc R . .
H33B H 0.7235 0.1508 0.2587 0.0476(18) Uiso 1 1 calc R . .
H33C H 0.7879 0.2778 0.3452 0.0476(18) Uiso 1 1 calc R . .
C34 C 0.9030(6) 0.5800(5) 0.6086(7) 0.098(2) Uani 1 1 d . . .
H34 H 0.9931 0.6126 0.6677 0.0476(18) Uiso 1 1 calc R . .
C35 C 0.8613(9) 0.5906(5) 0.5119(7) 0.092(2) Uani 1 1 d . . .
H35 H 0.9124 0.6331 0.4921 0.0476(18) Uiso 1 1 calc R . .
C36 C 0.6945(6) 0.4851(4) 0.5114(5) 0.0700(15) Uani 1 1 d . . .
H36 H 0.6065 0.4394 0.4868 0.0476(18) Uiso 1 1 calc R . .
C37 C 0.8069(7) 0.4985(5) 0.7081(5) 0.099(2) Uani 1 1 d . . .
H37A H 0.7667 0.5542 0.7544 0.0476(18) Uiso 1 1 calc R . .
H37B H 0.9052 0.5037 0.7534 0.0476(18) Uiso 1 1 calc R . .
H37C H 0.7528 0.4251 0.6808 0.0476(18) Uiso 1 1 calc R . .
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 14 -17 0.1161
0 -14 17 0.1037
14 -3 -5 0.1537
-14 1 7 0.2445
-1 -12 -6 0.0831
3 13 4 0.0971
7 14 -2 0.1214
7 -4 -15 0.1208
1 -10 -10 0.0785
-10 0 17 0.1744
4 4 12 0.1049
-2 -2 -14 0.0899
2 0 -17 0.0945
-2 10 -17 0.1020
-1 18 -12 0.1026
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 Fe N1 85.64(11) . . ?
N2 Fe O1 178.82(9) . . ?
N1 Fe O1 93.35(10) . . ?
N2 Fe O2 92.77(10) . . ?
N1 Fe O2 178.41(10) . . ?
O1 Fe O2 88.24(9) . . ?
N2 Fe N3 91.14(11) . . ?
N1 Fe N3 90.50(11) . . ?
O1 Fe N3 89.46(10) . . ?
O2 Fe N3 89.54(10) . . ?
N2 Fe N5 90.40(10) . . ?
N1 Fe N5 90.77(11) . . ?
O1 Fe N5 89.02(10) . . ?
O2 Fe N5 89.23(10) . . ?
N3 Fe N5 178.07(10) . . ?
C1 O1 Fe 128.2(2) . . ?
C8 O2 Fe 128.7(2) . . ?
C3 N1 C4 121.5(3) . . ?
C3 N1 Fe 125.3(2) . . ?
C4 N1 Fe 113.02(19) . . ?
C6 N2 C5 121.2(3) . . ?
C6 N2 Fe 125.8(2) . . ?
C5 N2 Fe 112.9(2) . . ?
C18 N3 C16 104.9(3) . . ?
C18 N3 Fe 129.1(2) . . ?
C16 N3 Fe 125.9(2) . . ?
C18 N4 C17 107.5(3) . . ?
C18 N4 C19 125.9(3) . . ?
C17 N4 C19 126.7(3) . . ?
C22 N5 C20 104.5(3) . . ?
C22 N5 Fe 127.8(2) . . ?
C20 N5 Fe 127.7(2) . . ?
C22 N6 C21 107.2(3) . . ?
C22 N6 C23 126.3(3) . . ?
C21 N6 C23 126.5(3) . . ?
O1 C1 C2 123.9(3) . . ?
O1 C1 C10 113.9(3) . . ?
C2 C1 C10 122.2(3) . . ?
C3 C2 C1 122.3(3) . . ?
C3 C2 C11 116.7(3) . . ?
C1 C2 C11 121.0(3) . . ?
N1 C3 C2 126.6(3) . . ?
N1 C3 H3 116.7 . . ?
C2 C3 H3 116.7 . . ?
C9 C4 C5 119.6(3) 2_655 . ?
C9 C4 N1 126.4(3) 2_655 . ?
C5 C4 N1 114.0(3) . . ?
C9 C5 C4 118.8(3) . . ?
C9 C5 N2 126.7(3) . . ?
C4 C5 N2 114.5(3) . . ?
N2 C6 C7 126.5(3) . . ?
N2 C6 H6 116.7 . . ?
C7 C6 H6 116.7 . . ?
C8 C7 C6 122.0(3) . . ?
C8 C7 C14 121.7(3) . . ?
C6 C7 C14 116.2(3) . . ?
O2 C8 C7 124.1(3) . . ?
O2 C8 C13 112.9(3) . . ?
C7 C8 C13 123.0(3) . . ?
C4 C9 C5 121.5(3) 2_655 . ?
C4 C9 H9 119.2 2_655 . ?
C5 C9 H9 119.2 . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O3 C11 C2 124.1(3) . . ?
O3 C11 C12 116.6(3) . . ?
C2 C11 C12 119.3(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O4 C14 C7 122.6(3) . . ?
O4 C14 C15 116.5(3) . . ?
C7 C14 C15 120.9(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N3 109.6(3) . . ?
C17 C16 H16 125.2 . . ?
N3 C16 H16 125.2 . . ?
C16 C17 N4 107.3(3) . . ?
C16 C17 H17 126.4 . . ?
N4 C17 H17 126.4 . . ?
N3 C18 N4 110.7(3) . . ?
N3 C18 H18 124.6 . . ?
N4 C18 H18 124.6 . . ?
N4 C19 H19A 109.5 . . ?
N4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 N5 110.2(3) . . ?
C21 C20 H20 124.9 . . ?
N5 C20 H20 124.9 . . ?
C20 C21 N6 106.4(3) . . ?
C20 C21 H21 126.8 . . ?
N6 C21 H21 126.8 . . ?
N5 C22 N6 111.7(3) . . ?
N5 C22 H22 124.1 . . ?
N6 C22 H22 124.1 . . ?
N6 C23 H23A 109.5 . . ?
N6 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N6 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C32 N10 C30 106.4(3) . . ?
C32 N10 C33 125.7(3) . . ?
C30 N10 C33 127.9(3) . . ?
C32 N11 C31 104.3(3) . . ?
C36 N12 C34 106.1(5) . . ?
C36 N12 C37 128.7(5) . . ?
C34 N12 C37 125.0(6) . . ?
C35 N13 C36 110.7(6) . . ?
C31 C30 N10 104.9(3) . . ?
C31 C30 H30 127.5 . . ?
N10 C30 H30 127.5 . . ?
C30 C31 N11 111.8(3) . . ?
C30 C31 H31 124.1 . . ?
N11 C31 H31 124.1 . . ?
N11 C32 N10 112.7(3) . . ?
N11 C32 H32 123.7 . . ?
N10 C32 H32 123.7 . . ?
N10 C33 H33A 109.5 . . ?
N10 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N10 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N12 C34 C35 111.3(6) . . ?
N12 C34 H34 124.3 . . ?
C35 C34 H34 124.3 . . ?
N13 C35 C34 104.5(5) . . ?
N13 C35 H35 127.8 . . ?
C34 C35 H35 127.8 . . ?
N12 C36 N13 107.4(5) . . ?
N12 C36 H36 126.3 . . ?
N13 C36 H36 126.3 . . ?
N12 C37 H37A 109.5 . . ?
N12 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N12 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
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
Fe N2 1.902(3) . ?
Fe N1 1.904(3) . ?
Fe O1 1.933(2) . ?
Fe O2 1.944(2) . ?
Fe N3 2.003(3) . ?
Fe N5 2.023(3) . ?
O1 C1 1.277(4) . ?
O2 C8 1.276(4) . ?
O3 C11 1.238(4) . ?
O4 C14 1.234(4) . ?
N1 C3 1.310(4) . ?
N1 C4 1.423(4) . ?
N2 C6 1.314(4) . ?
N2 C5 1.422(4) . ?
N3 C18 1.334(4) . ?
N3 C16 1.378(4) . ?
N4 C18 1.342(4) . ?
N4 C17 1.350(4) . ?
N4 C19 1.481(4) . ?
N5 C22 1.318(4) . ?
N5 C20 1.379(4) . ?
N6 C22 1.344(4) . ?
N6 C21 1.356(4) . ?
N6 C23 1.454(4) . ?
C1 C2 1.432(5) . ?
C1 C10 1.507(4) . ?
C2 C3 1.424(5) . ?
C2 C11 1.465(5) . ?
C3 H3 0.9300 . ?
C4 C9 1.384(4) 2_655 ?
C4 C5 1.419(4) . ?
C5 C9 1.385(4) . ?
C6 C7 1.434(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.422(5) . ?
C7 C14 1.468(5) . ?
C8 C13 1.513(5) . ?
C9 C4 1.384(4) 2_655 ?
C9 H9 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.507(5) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.500(5) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.337(5) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.344(5) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
N10 C32 1.343(4) . ?
N10 C30 1.382(4) . ?
N10 C33 1.449(4) . ?
N11 C32 1.312(4) . ?
N11 C31 1.358(4) . ?
N12 C36 1.301(6) . ?
N12 C34 1.308(7) . ?
N12 C37 1.468(6) . ?
N13 C35 1.280(8) . ?
N13 C36 1.338(7) . ?
C30 C31 1.350(5) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.331(8) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?
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
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ?
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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
loop_
_reflns_scale_group_code
_reflns_scale_meas_F
? ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139128566
