#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:17:52 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179103 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/65/4306568.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_4306568
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         1343.14
_chemical_name_common            Fe2L7bMeIm8HS/LS
_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_mo234_weber
_audit_creation_date
;
'Mon Aug 25 11:17:49 2008'
;
_audit_creation_method           'form98_non/compatible with shelxl97-2'
_audit_update_record             25-august-08
_cell_angle_alpha                114.21(2)
_cell_angle_beta                 109.45(2)
_cell_angle_gamma                91.36(2)
_cell_formula_units_Z            1
_cell_length_a                   10.144(2)
_cell_length_b                   13.415(3)
_cell_length_c                   13.869(4)
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.2484
_cell_measurement_theta_min      3.7327
_cell_volume                     1594.7(8)
_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      200(2)
_diffrn_detector_area_resol_mean 15.9809
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device       'CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_orient_matrix_UB_11      0.0688648985
_diffrn_orient_matrix_UB_12      0.0205757476
_diffrn_orient_matrix_UB_13      0.0436898784
_diffrn_orient_matrix_UB_21      0.0080213184
_diffrn_orient_matrix_UB_22      -0.0550872521
_diffrn_orient_matrix_UB_23      -0.0088115750
_diffrn_orient_matrix_UB_31      0.0298360478
_diffrn_orient_matrix_UB_32      -0.0048593561
_diffrn_orient_matrix_UB_33      -0.0409297158
_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  0.0709
_diffrn_reflns_av_sigmaI/netI    0.1000
_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       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20036
_diffrn_reflns_theta_full        24.25
_diffrn_reflns_theta_max         24.25
_diffrn_reflns_theta_min         3.72
_diffrn_source_current           45
_diffrn_source_power             2.48
_diffrn_source_type              'Spellman generator'
_diffrn_source_voltage           55
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_max  0.9594
_exptl_absorpt_correction_T_min  0.8287
_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    1.3987
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             706
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         5031
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0803P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1460
_reflns_number_gt                2838
_reflns_number_total             5031
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801388a_si_002_4.cif
_cod_data_source_block           mo234
_cod_original_cell_volume        1594.6(7)
_cod_database_code               4306568
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 0.79772(6) 0.16934(5) -0.15658(5) 0.0289(2) Uani 1 1 d . . .
O1 O 0.6330(3) 0.2412(2) -0.1557(2) 0.0311(7) Uani 1 1 d . . .
O2 O 0.8241(3) 0.2209(2) -0.2617(2) 0.0310(7) Uani 1 1 d . . .
O3 O 0.3755(4) 0.2538(4) 0.0254(4) 0.0942(14) Uani 1 1 d . . .
O4 O 1.1130(3) 0.1436(3) -0.4248(3) 0.0663(10) Uani 1 1 d . . .
N1 N 0.7789(3) 0.1159(2) -0.0516(2) 0.0224(7) Uani 1 1 d . . .
N2 N 0.9588(3) 0.0964(2) -0.1515(2) 0.0216(7) Uani 1 1 d . . .
N3 N 0.6674(3) 0.0284(3) -0.2916(3) 0.0293(8) Uani 1 1 d . . .
N4 N 0.5728(4) -0.1220(3) -0.4577(3) 0.0354(9) Uani 1 1 d . . .
N5 N 0.9269(3) 0.3139(2) -0.0234(2) 0.0252(8) Uani 1 1 d . . .
N6 N 1.1154(4) 0.4428(3) 0.1043(3) 0.0340(8) Uani 1 1 d . . .
C1 C 0.5553(4) 0.2476(3) -0.0993(3) 0.0299(10) Uani 1 1 d . . .
C2 C 0.5725(4) 0.1975(3) -0.0244(3) 0.0307(10) Uani 1 1 d . . .
C3 C 0.6853(4) 0.1371(3) -0.0035(3) 0.0265(9) Uani 1 1 d . . .
H3 H 0.6923 0.1102 0.0497 0.066(2) Uiso 1 1 calc R . .
C4 C 0.8874(4) 0.0562(3) -0.0222(3) 0.0245(9) Uani 1 1 d . . .
C5 C 0.9863(4) 0.0462(3) -0.0754(3) 0.0237(9) Uani 1 1 d . . .
C6 C 1.0352(4) 0.0871(3) -0.2140(3) 0.0259(9) Uani 1 1 d . . .
H6 H 1.1074 0.0460 -0.2063 0.066(2) Uiso 1 1 calc R . .
C7 C 1.0189(4) 0.1334(3) -0.2920(3) 0.0293(10) Uani 1 1 d . . .
C8 C 0.9135(4) 0.2004(3) -0.3098(3) 0.0290(10) Uani 1 1 d . . .
C9 C 0.9029(4) 0.0083(3) 0.0519(3) 0.0247(9) Uani 1 1 d . . .
H9 H 0.8371 0.0131 0.0862 0.066(2) Uiso 1 1 calc R . .
C10 C 0.4452(5) 0.3192(4) -0.1144(4) 0.0507(13) Uani 1 1 d . . .
H10A H 0.4486 0.3429 -0.1702 0.066(2) Uiso 1 1 calc R . .
H10B H 0.4645 0.3832 -0.0429 0.066(2) Uiso 1 1 calc R . .
H10C H 0.3524 0.2771 -0.1395 0.066(2) Uiso 1 1 calc R . .
C11 C 0.4772(5) 0.2065(4) 0.0370(4) 0.0452(12) Uani 1 1 d . . .
C12 C 0.5011(5) 0.1554(4) 0.1196(4) 0.0537(13) Uani 1 1 d . . .
H12A H 0.4291 0.1684 0.1518 0.066(2) Uiso 1 1 calc R . .
H12B H 0.5932 0.1887 0.1796 0.066(2) Uiso 1 1 calc R . .
H12C H 0.4962 0.0768 0.0797 0.066(2) Uiso 1 1 calc R . .
C13 C 0.9002(5) 0.2535(4) -0.3893(3) 0.0452(12) Uani 1 1 d . . .
H13A H 0.8262 0.2967 -0.3877 0.066(2) Uiso 1 1 calc R . .
H13B H 0.8772 0.1965 -0.4656 0.066(2) Uiso 1 1 calc R . .
H13C H 0.9887 0.3010 -0.3652 0.066(2) Uiso 1 1 calc R . .
C14 C 1.1141(5) 0.1098(4) -0.3540(4) 0.0411(11) Uani 1 1 d . . .
C15 C 1.2217(5) 0.0378(4) -0.3338(4) 0.0457(12) Uani 1 1 d . . .
H15A H 1.2713 0.0250 -0.3847 0.066(2) Uiso 1 1 calc R . .
H15B H 1.1737 -0.0321 -0.3475 0.066(2) Uiso 1 1 calc R . .
H15C H 1.2885 0.0745 -0.2563 0.066(2) Uiso 1 1 calc R . .
C16 C 0.6769(5) -0.0313(4) -0.3929(4) 0.0378(11) Uani 1 1 d . . .
H16 H 0.7465 -0.0126 -0.4156 0.066(2) Uiso 1 1 calc R . .
C17 C 0.5510(4) -0.0294(4) -0.2960(4) 0.0393(11) Uani 1 1 d . . .
H17 H 0.5166 -0.0083 -0.2375 0.066(2) Uiso 1 1 calc R . .
C18 C 0.4928(4) -0.1209(4) -0.3965(4) 0.0394(11) Uani 1 1 d . . .
H18 H 0.4131 -0.1732 -0.4194 0.066(2) Uiso 1 1 calc R . .
C19 C 0.5511(5) -0.2058(4) -0.5739(3) 0.0548(13) Uani 1 1 d . . .
H19A H 0.5346 -0.2790 -0.5793 0.066(2) Uiso 1 1 calc R . .
H19B H 0.6343 -0.1962 -0.5900 0.066(2) Uiso 1 1 calc R . .
H19C H 0.4704 -0.1966 -0.6281 0.066(2) Uiso 1 1 calc R . .
C20 C 1.0663(4) 0.3398(3) 0.0186(3) 0.0330(10) Uani 1 1 d . . .
H20 H 1.1245 0.2921 -0.0080 0.066(2) Uiso 1 1 calc R . .
C21 C 0.8859(5) 0.4075(4) 0.0414(3) 0.0382(11) Uani 1 1 d . . .
H21 H 0.7923 0.4153 0.0324 0.066(2) Uiso 1 1 calc R . .
C22 C 1.0016(5) 0.4861(4) 0.1196(3) 0.0389(11) Uani 1 1 d . . .
H22 H 1.0024 0.5564 0.1735 0.066(2) Uiso 1 1 calc R . .
C23 C 1.2648(5) 0.4981(4) 0.1696(4) 0.0560(13) Uani 1 1 d . . .
H23A H 1.2760 0.5713 0.1739 0.066(2) Uiso 1 1 calc R . .
H23B H 1.3233 0.4556 0.1325 0.066(2) Uiso 1 1 calc R . .
H23C H 1.2930 0.5037 0.2452 0.066(2) Uiso 1 1 calc R . .
N7 N 0.8689(4) 0.2907(3) 0.2688(3) 0.0544(11) Uani 1 1 d . . .
N8 N 1.0774(4) 0.2403(3) 0.2889(3) 0.0402(9) Uani 1 1 d . . .
C24 C 0.9786(5) 0.2865(4) 0.2386(4) 0.0440(12) Uani 1 1 d . . .
H24 H 0.9870 0.3126 0.1879 0.066(2) Uiso 1 1 calc R . .
C25 C 0.8996(6) 0.2454(4) 0.3429(4) 0.0526(13) Uani 1 1 d . . .
H25 H 0.8408 0.2374 0.3795 0.066(2) Uiso 1 1 calc R . .
C26 C 1.0257(6) 0.2136(4) 0.3565(4) 0.0524(13) Uani 1 1 d . . .
H26 H 1.0696 0.1801 0.4026 0.066(2) Uiso 1 1 calc R . .
C27 C 1.2107(5) 0.2259(4) 0.2732(4) 0.0633(15) Uani 1 1 d . . .
H27A H 1.2072 0.2367 0.2081 0.066(2) Uiso 1 1 calc R . .
H27B H 1.2264 0.1522 0.2610 0.066(2) Uiso 1 1 calc R . .
H27C H 1.2869 0.2794 0.3399 0.066(2) Uiso 1 1 calc R . .
N9 N 1.2509(15) 0.5361(8) 0.4574(8) 0.164(4) Uani 1 1 d . . .
N10 N 1.2972(8) 0.5165(4) 0.6087(5) 0.0712(14) Uani 1 1 d . . .
C28 C 1.1997(8) 0.4885(6) 0.5094(9) 0.115(3) Uani 1 1 d . . .
H28 H 1.1109 0.4438 0.4794 0.066(2) Uiso 1 1 calc R . .
C29 C 1.3739(15) 0.5891(9) 0.5238(13) 0.179(7) Uani 1 1 d . . .
H29 H 1.4352 0.6294 0.5100 0.066(2) Uiso 1 1 calc R . .
C30 C 1.3986(11) 0.5766(9) 0.6147(10) 0.157(4) Uani 1 1 d . . .
H30 H 1.4830 0.6088 0.6784 0.066(2) Uiso 1 1 calc R . .
C31 C 1.2885(11) 0.4890(6) 0.6969(7) 0.195(5) Uani 1 1 d . . .
H31A H 1.1947 0.4918 0.6984 0.066(2) Uiso 1 1 calc R . .
H31B H 1.3571 0.5415 0.7694 0.066(2) Uiso 1 1 calc R . .
H31C H 1.3079 0.4155 0.6816 0.066(2) 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
-1 5 -18 0.0479
1 -5 18 0.0566
14 1 -9 0.2163
-14 -1 8 0.2476
1 -18 4 0.0862
-1 18 -3 0.0061
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 84.84(12) . . ?
N2 Fe O2 92.76(11) . . ?
N1 Fe O2 177.58(12) . . ?
N2 Fe O1 176.98(11) . . ?
N1 Fe O1 92.15(12) . . ?
O2 Fe O1 90.25(11) . . ?
N2 Fe N3 90.67(12) . . ?
N1 Fe N3 90.72(12) . . ?
O2 Fe N3 89.59(12) . . ?
O1 Fe N3 89.53(12) . . ?
N2 Fe N5 90.31(12) . . ?
N1 Fe N5 90.79(12) . . ?
O2 Fe N5 88.93(11) . . ?
O1 Fe N5 89.56(12) . . ?
N3 Fe N5 178.26(12) . . ?
C1 O1 Fe 129.3(2) . . ?
C8 O2 Fe 128.7(3) . . ?
C3 N1 C4 121.4(3) . . ?
C3 N1 Fe 125.6(3) . . ?
C4 N1 Fe 112.8(2) . . ?
C6 N2 C5 121.3(3) . . ?
C6 N2 Fe 125.4(3) . . ?
C5 N2 Fe 113.2(2) . . ?
C16 N3 C17 104.1(3) . . ?
C16 N3 Fe 129.4(3) . . ?
C17 N3 Fe 126.5(3) . . ?
C16 N4 C18 107.2(3) . . ?
C16 N4 C19 125.8(3) . . ?
C18 N4 C19 127.0(4) . . ?
C20 N5 C21 104.0(3) . . ?
C20 N5 Fe 128.5(3) . . ?
C21 N5 Fe 127.5(3) . . ?
C20 N6 C22 107.1(3) . . ?
C20 N6 C23 126.7(4) . . ?
C22 N6 C23 126.3(4) . . ?
O1 C1 C2 124.2(4) . . ?
O1 C1 C10 113.4(3) . . ?
C2 C1 C10 122.4(4) . . ?
C1 C2 C3 121.9(3) . . ?
C1 C2 C11 121.5(4) . . ?
C3 C2 C11 116.6(4) . . ?
N1 C3 C2 126.8(3) . . ?
N1 C3 H3 116.6 . . ?
C2 C3 H3 116.6 . . ?
C9 C4 C5 118.7(3) . . ?
C9 C4 N1 126.3(3) . . ?
C5 C4 N1 114.9(3) . . ?
C9 C5 C4 120.0(3) 2_755 . ?
C9 C5 N2 125.9(3) 2_755 . ?
C4 C5 N2 114.1(3) . . ?
N2 C6 C7 126.6(4) . . ?
N2 C6 H6 116.7 . . ?
C7 C6 H6 116.7 . . ?
C6 C7 C8 122.1(3) . . ?
C6 C7 C14 117.0(4) . . ?
C8 C7 C14 120.9(4) . . ?
O2 C8 C7 124.2(3) . . ?
O2 C8 C13 113.8(4) . . ?
C7 C8 C13 122.0(4) . . ?
C5 C9 C4 121.3(3) 2_755 . ?
C5 C9 H9 119.4 2_755 . ?
C4 C9 H9 119.4 . . ?
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 123.2(4) . . ?
O3 C11 C12 116.4(4) . . ?
C2 C11 C12 120.4(4) . . ?
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 124.7(4) . . ?
O4 C14 C15 116.2(4) . . ?
C7 C14 C15 119.1(4) . . ?
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 . . ?
N3 C16 N4 111.3(3) . . ?
N3 C16 H16 124.3 . . ?
N4 C16 H16 124.3 . . ?
C18 C17 N3 110.9(4) . . ?
C18 C17 H17 124.6 . . ?
N3 C17 H17 124.6 . . ?
C17 C18 N4 106.5(4) . . ?
C17 C18 H18 126.7 . . ?
N4 C18 H18 126.7 . . ?
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 . . ?
N5 C20 N6 112.4(4) . . ?
N5 C20 H20 123.8 . . ?
N6 C20 H20 123.8 . . ?
C22 C21 N5 110.1(4) . . ?
C22 C21 H21 125.0 . . ?
N5 C21 H21 125.0 . . ?
N6 C22 C21 106.5(4) . . ?
N6 C22 H22 126.8 . . ?
C21 C22 H22 126.8 . . ?
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 . . ?
C24 N7 C25 104.8(4) . . ?
C24 N8 C26 105.8(4) . . ?
C24 N8 C27 124.9(4) . . ?
C26 N8 C27 129.3(4) . . ?
N7 C24 N8 112.4(4) . . ?
N7 C24 H24 123.8 . . ?
N8 C24 H24 123.8 . . ?
C26 C25 N7 110.7(4) . . ?
C26 C25 H25 124.6 . . ?
N7 C25 H25 124.6 . . ?
C25 C26 N8 106.2(4) . . ?
C25 C26 H26 126.9 . . ?
N8 C26 H26 126.9 . . ?
N8 C27 H27A 109.5 . . ?
N8 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N8 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 N9 C28 108.0(10) . . ?
C30 N10 C28 105.8(8) . . ?
C30 N10 C31 127.0(10) . . ?
C28 N10 C31 127.2(9) . . ?
N10 C28 N9 107.1(8) . . ?
N9 C28 C30 70.7(6) . . ?
N10 C28 H28 126.5 . . ?
N9 C28 H28 126.5 . . ?
C30 C28 H28 162.9 . . ?
N9 C29 C30 106.3(9) . . ?
N9 C29 H29 126.8 . . ?
C30 C29 H29 126.8 . . ?
N10 C30 C29 112.9(10) . . ?
C29 C30 C28 75.0(7) . . ?
N10 C30 H30 123.6 . . ?
C29 C30 H30 123.6 . . ?
C28 C30 H30 161.4 . . ?
N10 C31 H31A 109.5 . . ?
N10 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N10 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 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 1.920(3) . ?
Fe N1 1.925(3) . ?
Fe O2 1.937(2) . ?
Fe O1 1.949(3) . ?
Fe N3 2.039(3) . ?
Fe N5 2.054(3) . ?
O1 C1 1.265(4) . ?
O2 C8 1.268(4) . ?
O3 C11 1.224(5) . ?
O4 C14 1.236(5) . ?
N1 C3 1.307(4) . ?
N1 C4 1.424(5) . ?
N2 C6 1.315(4) . ?
N2 C5 1.429(4) . ?
N3 C16 1.340(5) . ?
N3 C17 1.367(5) . ?
N4 C16 1.346(5) . ?
N4 C18 1.352(5) . ?
N4 C19 1.475(5) . ?
N5 C20 1.312(5) . ?
N5 C21 1.381(5) . ?
N6 C20 1.340(5) . ?
N6 C22 1.345(5) . ?
N6 C23 1.466(5) . ?
C1 C2 1.421(5) . ?
C1 C10 1.508(5) . ?
C2 C3 1.437(5) . ?
C2 C11 1.464(5) . ?
C3 H3 0.9300 . ?
C4 C9 1.390(5) . ?
C4 C5 1.410(5) . ?
C5 C9 1.377(5) 2_755 ?
C6 C7 1.422(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.437(5) . ?
C7 C14 1.455(5) . ?
C8 C13 1.514(5) . ?
C9 C5 1.377(5) 2_755 ?
C9 H9 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.520(6) . ?
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 1.507(6) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16 0.9300 . ?
C17 C18 1.347(5) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20 0.9300 . ?
C21 C22 1.349(5) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
N7 C24 1.307(5) . ?
N7 C25 1.354(5) . ?
N8 C24 1.339(5) . ?
N8 C26 1.370(5) . ?
N8 C27 1.444(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.336(6) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
N9 C29 1.252(13) . ?
N9 C28 1.345(10) . ?
N10 C30 1.250(10) . ?
N10 C28 1.292(8) . ?
N10 C31 1.442(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.283(13) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 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
? ?
