#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/07/4310793.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_4310793
loop_
_publ_author_name
'Cynthia Brewer'
'Greg Brewer'
'Charles Luckett'
'Gwen S. Marbury'
'Carol Viragh'
'Alicia M. Beatty'
'W. Robert Scheidt'
_publ_section_title
;
 Proton Control of Oxidation and Spin State in a Series of Iron Tripodal
 Imidazole Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2402
_journal_page_last               2415
_journal_paper_doi               10.1021/ic0351747
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C18 H30 Fe N10 O4.5'
_chemical_formula_weight         514.37
_chemical_name_common            ' Fetren(2Im)3, Fe(3)'
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.1410(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.9986(10)
_cell_length_b                   11.7098(5)
_cell_length_c                   19.9405(9)
_cell_measurement_reflns_used    7599
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.64
_cell_volume                     4632.1(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  '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  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0191
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            48766
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9225
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     664
_refine_ls_number_reflns         11489
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0474P)²+1.8378P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0860
_reflns_number_gt                10342
_reflns_number_total             11489
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0351747si20031002_050150_2.cif
_cod_data_source_block           wrs0403a_Fe(3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C18 H30 Fe N10 O4.50'
_cod_database_code               4310793
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 0.099807(8) 0.789867(15) 0.294270(9) 0.01283(5) Uani 1 1 d . . .
N1 N 0.04879(5) 0.79426(9) 0.12779(6) 0.0171(2) Uani 1 1 d . . .
C1 C 0.05795(6) 0.67468(11) 0.11527(7) 0.0181(2) Uani 1 1 d . . .
H1A H 0.1002 0.6642 0.1088 0.019(4) Uiso 1 1 d R . .
H1B H 0.0254 0.6457 0.0740 0.020(4) Uiso 1 1 d R . .
O1W O 0.12957(5) 1.24852(9) 0.06034(5) 0.0262(2) Uani 1 1 d . . .
H1W H 0.1042 1.2169 0.0779 0.041(5) Uiso 1 1 d R . .
H2W H 0.1541 1.1915 0.0458 0.049(6) Uiso 1 1 d R . .
N2 N 0.10850(5) 0.64737(9) 0.24299(5) 0.0156(2) Uani 1 1 d . . .
C2 C 0.05745(6) 0.60239(11) 0.17905(6) 0.0177(2) Uani 1 1 d . . .
H2A H 0.0180 0.6065 0.1857 0.019(4) Uiso 1 1 d R . .
H2B H 0.0682 0.5256 0.1727 0.018(4) Uiso 1 1 d R . .
Fe2 Fe 0.401981(8) 0.805957(14) 0.198150(9) 0.01270(5) Uani 1 1 d . . .
O2W O 0.20236(5) 1.39720(8) 0.16158(5) 0.0266(2) Uani 1 1 d . . .
H3W H 0.1787 1.3544 0.1268 0.047(6) Uiso 1 1 d R . .
H4W H 0.2030 1.4627 0.1428 0.040(5) Uiso 1 1 d R . .
N3 N 0.19012(5) 0.74597(9) 0.35072(5) 0.0151(2) Uani 1 1 d . . .
C3 C 0.16407(6) 0.59135(11) 0.27121(7) 0.0173(2) Uani 1 1 d . . .
H3 H 0.1706 0.5245 0.2525 0.025(4) Uiso 1 1 d R . .
O3W O 0.32077(5) 1.34528(8) 0.12344(6) 0.0255(2) Uani 1 1 d . . .
H5W H 0.2886 1.3514 0.1377 0.034(5) Uiso 1 1 d R . .
H6W H 0.3262 1.2751 0.1199 0.042(6) Uiso 1 1 d R . .
N4 N 0.27157(5) 0.61052(10) 0.37562(6) 0.0197(2) Uani 1 1 d . . .
C4 C 0.21076(6) 0.64399(11) 0.33221(7) 0.0168(2) Uani 1 1 d . . .
O4W O 0.24867(5) 1.20454(9) 0.25389(5) 0.0318(3) Uani 1 1 d . . .
H7W H 0.2398 1.2715 0.2346 0.052(6) Uiso 1 1 d R . .
H8W H 0.2726 1.2163 0.3006 0.054(6) Uiso 1 1 d R . .
N5 N 0.14163(5) 0.90304(9) 0.24710(5) 0.0151(2) Uani 1 1 d . . .
C5 C 0.24051(6) 0.78023(11) 0.40970(6) 0.0171(2) Uani 1 1 d . . .
H5 H 0.2412 0.8480 0.4355 0.016(4) Uiso 1 1 d R . .
O5W O 0.20022(5) 1.07826(10) 0.01300(6) 0.0320(2) Uani 1 1 d . . .
H9W H 0.1960 1.0949 -0.0256 0.040(6) Uiso 1 1 d R . .
H10W H 0.2405 1.0867 0.0366 0.039(5) Uiso 1 1 d R . .
N6 N 0.10264(5) 0.92069(9) 0.35461(5) 0.0156(2) Uani 1 1 d . . .
C6 C 0.28992(6) 0.69605(11) 0.42446(7) 0.0192(2) Uani 1 1 d . . .
H6 H 0.3294 0.6940 0.4622 0.021(4) Uiso 1 1 d R . .
O6W O 0.29510(5) 0.06321(9) 0.48800(6) 0.0284(2) Uani 1 1 d . . .
H11W H 0.3033 0.0874 0.5265 0.045(6) Uiso 1 1 d R . .
H12W H 0.2559 0.0650 0.4698 0.041(6) Uiso 1 1 d R . .
N7 N 0.14273(6) 1.09875(9) 0.38689(6) 0.0208(2) Uani 1 1 d . . .
C7 C 0.09736(6) 0.87555(11) 0.11867(6) 0.0175(2) Uani 1 1 d . . .
H7A H 0.0785 0.9495 0.1124 0.018(4) Uiso 1 1 d R . .
H7B H 0.1119 0.8596 0.0786 0.016(4) Uiso 1 1 d R . .
O7W O 0.66661(5) 0.70767(9) 0.10274(6) 0.0316(2) Uani 1 1 d . . .
H13W H 0.6224 0.6966 0.1005 0.060(7) Uiso 1 1 d R . .
H14W H 0.6671 0.6648 0.0728 0.054(7) Uiso 1 1 d R . .
N8 N 0.00269(5) 0.82497(9) 0.24522(5) 0.0154(2) Uani 1 1 d . . .
C8 C 0.16094(6) 0.87989(11) 0.18419(6) 0.0168(2) Uani 1 1 d . . .
H8A H 0.1844 0.8069 0.1894 0.017(4) Uiso 1 1 d R . .
H8B H 0.1934 0.9388 0.1774 0.023(4) Uiso 1 1 d R . .
O8W O 0.18819(5) 0.32628(9) 0.37987(6) 0.0304(2) Uani 1 1 d . . .
H15W H 0.1770 0.2545 0.3816 0.051(6) Uiso 1 1 d R . .
H16W H 0.2238 0.3271 0.3670 0.081(9) Uiso 1 1 d R . .
N9 N 0.06109(5) 0.69957(9) 0.35231(6) 0.0156(2) Uani 1 1 d . . .
C9 C 0.15474(6) 1.00165(11) 0.27796(6) 0.0172(2) Uani 1 1 d . . .
H9 H 0.1768 1.0596 0.2629 0.019(4) Uiso 1 1 d R . .
O9W O 0.34997(7) 0.43155(10) 0.35093(7) 0.0438(3) Uani 1 1 d . . .
H17W H 0.3225 0.4804 0.3590 0.049(6) Uiso 1 1 d R . .
H18W H 0.3445 0.3684 0.3712 0.070(8) Uiso 1 1 d R . .
N10 N -0.03102(6) 0.66765(10) 0.38475(6) 0.0197(2) Uani 1 1 d . . .
C10 C 0.13425(6) 1.01331(11) 0.33964(7) 0.0171(2) Uani 1 1 d . . .
C11 C 0.08954(6) 0.94753(11) 0.41531(6) 0.0182(2) Uani 1 1 d . . .
H11 H 0.0683 0.8974 0.4387 0.023(4) Uiso 1 1 d R . .
C12 C 0.11452(6) 1.05672(11) 0.43483(7) 0.0206(3) Uani 1 1 d . . .
H12 H 0.1177 1.1007 0.4770 0.030(4) Uiso 1 1 d R . .
C13 C -0.01928(6) 0.83331(11) 0.11730(7) 0.0177(2) Uani 1 1 d . . .
H13A H -0.0372 0.8785 0.0776 0.019(4) Uiso 1 1 d R . .
H13B H -0.0465 0.7729 0.1090 0.020(4) Uiso 1 1 d R . .
C14 C -0.02354(6) 0.89798(11) 0.18226(6) 0.0171(2) Uani 1 1 d . . .
H14A H 0.0018 0.9649 0.1891 0.019(4) Uiso 1 1 d R . .
H14B H -0.0679 0.9167 0.1764 0.015(4) Uiso 1 1 d R . .
C15 C -0.03804(6) 0.78296(11) 0.27525(7) 0.0171(2) Uani 1 1 d . . .
H15 H -0.0850 0.7984 0.2575 0.021(4) Uiso 1 1 d R . .
C16 C -0.00635(6) 0.71424(10) 0.33698(7) 0.0166(2) Uani 1 1 d . . .
C17 C 0.08172(6) 0.63985(11) 0.41428(6) 0.0177(2) Uani 1 1 d . . .
H17 H 0.1286 0.6177 0.4376 0.023(4) Uiso 1 1 d R . .
C18 C 0.02481(7) 0.62144(11) 0.43371(7) 0.0198(2) Uani 1 1 d . . .
H18 H 0.0243 0.5852 0.4753 0.023(4) Uiso 1 1 d R . .
N21 N 0.45273(5) 0.81449(9) 0.36717(6) 0.0164(2) Uani 1 1 d . . .
C21 C 0.44615(6) 0.69390(10) 0.37924(7) 0.0169(2) Uani 1 1 d . . .
H21A H 0.4076 0.6803 0.3861 0.016(4) Uiso 1 1 d R . .
H21B H 0.4801 0.6684 0.4220 0.020(4) Uiso 1 1 d R . .
N22 N 0.39744(5) 0.66428(9) 0.25149(5) 0.01503(19) Uani 1 1 d . . .
C22 C 0.44975(6) 0.62344(10) 0.31611(6) 0.0166(2) Uani 1 1 d . . .
H22A H 0.4418 0.5473 0.3220 0.012(3) Uiso 1 1 d R . .
H22B H 0.4908 0.6296 0.3104 0.024(4) Uiso 1 1 d R . .
N23 N 0.31275(5) 0.75500(9) 0.14236(5) 0.01478(19) Uani 1 1 d . . .
C23 C 0.34294(6) 0.60476(10) 0.22504(6) 0.0164(2) Uani 1 1 d . . .
H23 H 0.3393 0.5372 0.2451 0.021(4) Uiso 1 1 d R . .
N24 N 0.23450(5) 0.61437(9) 0.12128(6) 0.0179(2) Uani 1 1 d . . .
C24 C 0.29462(6) 0.65291(10) 0.16338(6) 0.0161(2) Uani 1 1 d . . .
N25 N 0.35726(5) 0.91506(9) 0.24506(5) 0.01490(19) Uani 1 1 d . . .
C25 C 0.26117(6) 0.78426(11) 0.08309(6) 0.0167(2) Uani 1 1 d . . .
H25 H 0.2614 0.8525 0.0575 0.018(4) Uiso 1 1 d R . .
N26 N 0.39579(5) 0.93733(9) 0.13687(5) 0.0153(2) Uani 1 1 d . . .
C26 C 0.21385(6) 0.69676(11) 0.07047(7) 0.0181(2) Uani 1 1 d . . .
H26 H 0.1734 0.6939 0.0312 0.020(4) Uiso 1 1 d R . .
N27 N 0.35088(6) 1.11268(9) 0.10445(6) 0.0204(2) Uani 1 1 d . . .
C27 C 0.40169(6) 0.89223(11) 0.37416(6) 0.0167(2) Uani 1 1 d . . .
H27A H 0.4193 0.9669 0.3809 0.014(3) Uiso 1 1 d R . .
H27B H 0.3913 0.8752 0.4149 0.018(4) Uiso 1 1 d R . .
N28 N 0.49787(5) 0.84731(9) 0.24771(5) 0.01491(19) Uani 1 1 d . . .
C28 C 0.33855(6) 0.89068(11) 0.30829(6) 0.0163(2) Uani 1 1 d . . .
H28A H 0.3185 0.8191 0.3022 0.020(4) Uiso 1 1 d R . .
H28B H 0.3079 0.9448 0.3141 0.019(4) Uiso 1 1 d R . .
N29 N 0.44318(5) 0.71927(9) 0.14078(5) 0.0154(2) Uani 1 1 d . . .
C29 C 0.34085(6) 1.01222(11) 0.21294(6) 0.0167(2) Uani 1 1 d . . .
H29 H 0.3186 1.0682 0.2288 0.019(4) Uiso 1 1 d R . .
N30 N 0.53680(6) 0.69159(9) 0.11039(6) 0.0195(2) Uani 1 1 d . . .
C30 C 0.36126(6) 1.02647(10) 0.15144(6) 0.0165(2) Uani 1 1 d . . .
C31 C 0.40864(6) 0.96727(11) 0.07650(6) 0.0178(2) Uani 1 1 d . . .
H31 H 0.4313 0.9188 0.0533 0.024(4) Uiso 1 1 d R . .
C32 C 0.38080(6) 1.07476(11) 0.05710(7) 0.0201(2) Uani 1 1 d . . .
H32 H 0.3816 1.1171 0.0172 0.029(4) Uiso 1 1 d R . .
C33 C 0.51957(6) 0.85748(11) 0.37603(6) 0.0169(2) Uani 1 1 d . . .
H33A H 0.5368 0.9050 0.4171 0.016(4) Uiso 1 1 d R . .
H33B H 0.5503 0.7927 0.3855 0.017(4) Uiso 1 1 d R . .
C34 C 0.52199(6) 0.92207(10) 0.31027(6) 0.0161(2) Uani 1 1 d . . .
H34A H 0.4947 0.9870 0.3019 0.023(4) Uiso 1 1 d R . .
H34B H 0.5678 0.9452 0.3186 0.015(4) Uiso 1 1 d R . .
C35 C 0.53990(6) 0.80819(10) 0.21845(7) 0.0165(2) Uani 1 1 d . . .
H35 H 0.5813 0.8272 0.2344 0.020(4) Uiso 1 1 d R . .
C36 C 0.51042(6) 0.73758(10) 0.15703(6) 0.0164(2) Uani 1 1 d . . .
C37 C 0.42467(7) 0.65786(11) 0.07944(6) 0.0182(2) Uani 1 1 d . . .
H37 H 0.3829 0.6337 0.0575 0.022(4) Uiso 1 1 d R . .
C38 C 0.48237(7) 0.64207(11) 0.06117(7) 0.0200(2) Uani 1 1 d . . .
H38 H 0.4875 0.6018 0.0218 0.026(4) Uiso 1 1 d 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_
_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
N3 Fe1 N9 91.77(4) . . ?
N3 Fe1 N6 91.38(4) . . ?
N9 Fe1 N6 89.65(4) . . ?
N3 Fe1 N5 87.22(4) . . ?
N9 Fe1 N5 170.27(4) . . ?
N6 Fe1 N5 80.70(4) . . ?
N3 Fe1 N8 172.68(4) . . ?
N9 Fe1 N8 80.97(4) . . ?
N6 Fe1 N8 87.70(4) . . ?
N5 Fe1 N8 99.78(4) . . ?
N3 Fe1 N2 80.72(4) . . ?
N9 Fe1 N2 88.65(4) . . ?
N6 Fe1 N2 171.87(4) . . ?
N5 Fe1 N2 100.72(4) . . ?
N8 Fe1 N2 99.88(4) . . ?
C1 N1 C13 117.47(10) . . ?
C1 N1 C7 118.38(10) . . ?
C13 N1 C7 118.42(10) . . ?
N1 C1 C2 110.77(10) . . ?
C3 N2 C2 119.53(11) . . ?
C3 N2 Fe1 114.92(8) . . ?
C2 N2 Fe1 125.54(8) . . ?
N2 C2 C1 108.73(10) . . ?
N29 Fe2 N23 91.99(4) . . ?
N29 Fe2 N26 89.67(4) . . ?
N23 Fe2 N26 91.73(4) . . ?
N29 Fe2 N22 89.30(4) . . ?
N23 Fe2 N22 80.97(4) . . ?
N26 Fe2 N22 172.58(4) . . ?
N29 Fe2 N28 81.10(4) . . ?
N23 Fe2 N28 173.10(4) . . ?
N26 Fe2 N28 88.15(4) . . ?
N22 Fe2 N28 98.94(4) . . ?
N29 Fe2 N25 170.55(4) . . ?
N23 Fe2 N25 87.19(4) . . ?
N26 Fe2 N25 80.95(4) . . ?
N22 Fe2 N25 99.86(4) . . ?
N28 Fe2 N25 99.60(4) . . ?
C5 N3 C4 105.46(10) . . ?
C5 N3 Fe1 139.73(9) . . ?
C4 N3 Fe1 114.49(8) . . ?
N2 C3 C4 114.87(11) . . ?
C4 N4 C6 103.43(11) . . ?
N4 C4 N3 113.62(11) . . ?
N4 C4 C3 131.63(12) . . ?
N3 C4 C3 114.75(11) . . ?
C9 N5 C8 119.79(11) . . ?
C9 N5 Fe1 115.31(8) . . ?
C8 N5 Fe1 124.82(8) . . ?
N3 C5 C6 106.80(11) . . ?
C10 N6 C11 105.50(10) . . ?
C10 N6 Fe1 114.43(8) . . ?
C11 N6 Fe1 139.47(9) . . ?
N4 C6 C5 110.70(11) . . ?
C10 N7 C12 103.48(11) . . ?
N1 C7 C8 111.52(10) . . ?
C15 N8 C14 119.89(11) . . ?
C15 N8 Fe1 114.86(9) . . ?
C14 N8 Fe1 125.16(8) . . ?
N5 C8 C7 109.15(10) . . ?
C16 N9 C17 105.49(10) . . ?
C16 N9 Fe1 114.11(8) . . ?
C17 N9 Fe1 138.90(9) . . ?
N5 C9 C10 114.52(11) . . ?
C16 N10 C18 103.16(11) . . ?
N7 C10 N6 113.75(11) . . ?
N7 C10 C9 131.46(12) . . ?
N6 C10 C9 114.74(11) . . ?
N6 C11 C12 107.07(11) . . ?
N7 C12 C11 110.19(11) . . ?
N1 C13 C14 111.29(10) . . ?
N8 C14 C13 109.05(10) . . ?
N8 C15 C16 114.78(11) . . ?
N10 C16 N9 113.96(11) . . ?
N10 C16 C15 131.13(12) . . ?
N9 C16 C15 114.77(11) . . ?
N9 C17 C18 106.63(11) . . ?
N10 C18 C17 110.75(11) . . ?
C33 N21 C21 117.47(10) . . ?
C33 N21 C27 119.26(10) . . ?
C21 N21 C27 118.94(10) . . ?
N21 C21 C22 110.91(10) . . ?
C23 N22 C22 119.18(10) . . ?
C23 N22 Fe2 114.94(8) . . ?
C22 N22 Fe2 125.87(8) . . ?
N22 C22 C21 108.75(10) . . ?
C25 N23 C24 105.39(10) . . ?
C25 N23 Fe2 140.18(9) . . ?
C24 N23 Fe2 114.20(8) . . ?
N22 C23 C24 114.93(11) . . ?
C24 N24 C26 103.38(10) . . ?
N24 C24 N23 113.74(11) . . ?
N24 C24 C23 131.42(11) . . ?
N23 C24 C23 114.83(11) . . ?
C29 N25 C28 119.55(10) . . ?
C29 N25 Fe2 114.91(8) . . ?
C28 N25 Fe2 125.42(8) . . ?
N23 C25 C26 106.85(11) . . ?
C30 N26 C31 105.42(10) . . ?
C30 N26 Fe2 113.90(8) . . ?
C31 N26 Fe2 140.14(9) . . ?
N24 C26 C25 110.63(11) . . ?
C30 N27 C32 103.35(11) . . ?
N21 C27 C28 111.75(10) . . ?
C35 N28 C34 119.87(10) . . ?
C35 N28 Fe2 114.80(9) . . ?
C34 N28 Fe2 125.22(8) . . ?
N25 C28 C27 109.55(10) . . ?
C36 N29 C37 105.43(10) . . ?
C36 N29 Fe2 114.08(8) . . ?
C37 N29 Fe2 139.27(9) . . ?
N25 C29 C30 114.77(11) . . ?
C36 N30 C38 103.28(11) . . ?
N27 C30 N26 113.85(11) . . ?
N27 C30 C29 131.04(12) . . ?
N26 C30 C29 115.09(11) . . ?
N26 C31 C32 106.98(11) . . ?
N27 C32 C31 110.41(11) . . ?
N21 C33 C34 111.80(10) . . ?
N28 C34 C33 109.50(10) . . ?
N28 C35 C36 114.93(11) . . ?
N30 C36 N29 113.86(11) . . ?
N30 C36 C35 131.35(12) . . ?
N29 C36 C35 114.66(11) . . ?
N29 C37 C38 106.84(11) . . ?
N30 C38 C37 110.57(11) . . ?
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
Fe1 N3 1.9307(10) . ?
Fe1 N9 1.9326(11) . ?
Fe1 N6 1.9368(10) . ?
Fe1 N5 1.9885(10) . ?
Fe1 N8 1.9941(10) . ?
Fe1 N2 1.9964(10) . ?
N1 C1 1.4462(16) . ?
N1 C13 1.4490(16) . ?
N1 C7 1.4495(16) . ?
C1 C2 1.5305(17) . ?
N2 C3 1.2954(16) . ?
N2 C2 1.4683(15) . ?
Fe2 N29 1.9330(11) . ?
Fe2 N23 1.9333(10) . ?
Fe2 N26 1.9423(10) . ?
Fe2 N22 1.9898(10) . ?
Fe2 N28 1.9902(10) . ?
Fe2 N25 1.9911(10) . ?
N3 C5 1.3594(16) . ?
N3 C4 1.3620(16) . ?
C3 C4 1.4279(17) . ?
N4 C4 1.3448(16) . ?
N4 C6 1.3616(17) . ?
N5 C9 1.2948(16) . ?
N5 C8 1.4646(15) . ?
C5 C6 1.3909(18) . ?
N6 C10 1.3549(16) . ?
N6 C11 1.3630(15) . ?
N7 C10 1.3455(16) . ?
N7 C12 1.3706(18) . ?
C7 C8 1.5323(17) . ?
N8 C15 1.2914(16) . ?
N8 C14 1.4688(15) . ?
N9 C16 1.3581(16) . ?
N9 C17 1.3613(16) . ?
C9 C10 1.4364(17) . ?
N10 C16 1.3404(16) . ?
N10 C18 1.3674(17) . ?
C11 C12 1.3884(18) . ?
C13 C14 1.5282(17) . ?
C15 C16 1.4382(17) . ?
C17 C18 1.3886(18) . ?
N21 C33 1.4464(15) . ?
N21 C21 1.4466(15) . ?
N21 C27 1.4473(15) . ?
C21 C22 1.5276(17) . ?
N22 C23 1.2954(16) . ?
N22 C22 1.4721(15) . ?
N23 C25 1.3593(16) . ?
N23 C24 1.3618(15) . ?
C23 C24 1.4286(17) . ?
N24 C24 1.3442(16) . ?
N24 C26 1.3629(17) . ?
N25 C29 1.2957(16) . ?
N25 C28 1.4665(15) . ?
C25 C26 1.3917(17) . ?
N26 C30 1.3557(16) . ?
N26 C31 1.3630(16) . ?
N27 C30 1.3455(16) . ?
N27 C32 1.3683(17) . ?
C27 C28 1.5302(17) . ?
N28 C35 1.2910(16) . ?
N28 C34 1.4712(15) . ?
N29 C36 1.3581(16) . ?
N29 C37 1.3610(16) . ?
C29 C30 1.4352(17) . ?
N30 C36 1.3416(16) . ?
N30 C38 1.3676(17) . ?
C31 C32 1.3883(18) . ?
C33 C34 1.5290(17) . ?
C35 C36 1.4387(17) . ?
C37 C38 1.3873(18) . ?
