#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:50:45 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179080 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/42/4304231.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_4304231
loop_
_publ_author_name
'Nathan J. Silvernail'
'Jeffrey W. Pavlik'
'Bruce C. Noll'
'Charles E. Schulz'
'W. Robert Scheidt'
_publ_contact_author_address
;Dept. of Chemistry and Biochemistry                    
251 Nieuwland Science Hall
University of Notre Dame                         
Notre Dame, IN 46556-5670     
;
_publ_contact_author_email       scheidt.1@nd.edu
_publ_contact_author_fax         '01 574 631 4044'
_publ_contact_author_name        'W. Robert Scheidt'
_publ_contact_author_phone       '01 574 631 6816'
_publ_section_title
;
Reversible NO Motion in Crystalline [Fe(Porph)(1-MeIm)(NO)] Derivatives
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              912
_journal_page_last               920
_journal_paper_doi               10.1021/ic701700p
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C48 H30 F4 Fe N7 O'
_chemical_formula_sum            'C48 H30 F4 Fe N7 O'
_chemical_formula_weight         852.64
_chemical_name_common            '[Fe(TPFP)(NO)(1-MeIm)]'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 97.8247(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.1135(4)
_cell_length_b                   18.7149(6)
_cell_length_c                   14.8501(4)
_cell_measurement_reflns_used    9390
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.2076
_cell_measurement_theta_min      2.4024
_cell_volume                     3885.9(2)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004; Sheldrick, 2001)'
_computing_molecular_graphics    'Platon (Spek, 2004)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker x8 Apex II CCD Diffractometer'
_diffrn_measurement_method       'ω and φ 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  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            110943
_diffrn_reflns_theta_full        32.03
_diffrn_reflns_theta_max         32.03
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.457
_exptl_absorpt_correction_T_max  0.9511
_exptl_absorpt_correction_T_min  0.7915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Blessing, R.H. ACTA Cryst. (1995) A51, 33-38'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             1748
_exptl_crystal_recrystallization_method
'vapor diffusion (chloroform/isopropanol)'
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.11
_refine_diff_density_max         .635
_refine_diff_density_min         -.375
_refine_diff_density_rms         .066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         13516
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0383
_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)+(0.0496P)²+2.4378P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1077
_reflns_number_gt                10958
_reflns_number_total             13516
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701700p-file016.cif
_cod_data_source_block           '[FeTPfP1MeImNO]-mono(ns33_)'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4304231
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.689329(11) 0.111238(9) 0.723320(11) 0.01045(5) Uani 1 1 d . . .
N1 N 0.63273(7) 0.11743(5) 0.59335(7) 0.01237(17) Uani 1 1 d . . .
N2 N 0.55910(7) 0.11927(5) 0.76037(7) 0.01224(17) Uani 1 1 d . . .
N3 N 0.74854(7) 0.11375(5) 0.85378(7) 0.01254(17) Uani 1 1 d . . .
N4 N 0.82182(7) 0.10820(5) 0.68633(7) 0.01264(17) Uani 1 1 d . . .
C(M1 C 0.46165(8) 0.11691(6) 0.61027(8) 0.0130(2) Uani 1 1 d . . .
C(M2 C 0.60246(8) 0.12186(6) 0.92650(8) 0.0133(2) Uani 1 1 d . . .
C(M3 C 0.91974(8) 0.10797(6) 0.83632(8) 0.0135(2) Uani 1 1 d . . .
C(M4 C 0.77953(9) 0.11818(6) 0.52087(8) 0.0139(2) Uani 1 1 d . . .
C(A1 C 0.68098(9) 0.12140(6) 0.51948(8) 0.0135(2) Uani 1 1 d . . .
C(A2 C 0.53741(8) 0.11925(6) 0.55936(8) 0.0131(2) Uani 1 1 d . . .
C(A3 C 0.47341(8) 0.11500(6) 0.70470(8) 0.0133(2) Uani 1 1 d . . .
C(A4 C 0.53719(8) 0.11804(6) 0.84745(8) 0.0131(2) Uani 1 1 d . . .
C(A5 C 0.70115(8) 0.12129(6) 0.92776(8) 0.0133(2) Uani 1 1 d . . .
C(A6 C 0.84399(8) 0.11474(6) 0.88709(8) 0.0135(2) Uani 1 1 d . . .
C(A7 C 0.90754(8) 0.10328(6) 0.74195(8) 0.0131(2) Uani 1 1 d . . .
C(A8 C 0.84430(9) 0.11000(6) 0.59946(8) 0.0137(2) Uani 1 1 d . . .
C(B1 C 0.61441(9) 0.12727(7) 0.43735(8) 0.0163(2) Uani 1 1 d . . .
H(B1 H 0.6299 0.1314 0.3773 0.020 Uiso 1 1 calc R . .
C(B2 C 0.52578(9) 0.12575(7) 0.46196(8) 0.0159(2) Uani 1 1 d . . .
H(B2 H 0.4670 0.1285 0.4225 0.019 Uiso 1 1 calc R . .
C(B3 C 0.39614(9) 0.10980(7) 0.75834(8) 0.0161(2) Uani 1 1 d . . .
H(B3 H 0.3300 0.1055 0.7360 0.019 Uiso 1 1 calc R . .
C(B4 C 0.43559(9) 0.11217(7) 0.84662(8) 0.0159(2) Uani 1 1 d . . .
H(B4 H 0.4025 0.1103 0.8981 0.019 Uiso 1 1 calc R . .
C(B5 C 0.76849(9) 0.12873(7) 1.00943(8) 0.0164(2) Uani 1 1 d . . .
H(B5 H 0.7537 0.1354 1.0694 0.020 Uiso 1 1 calc R . .
C(B6 C 0.85672(9) 0.12441(7) 0.98398(8) 0.0165(2) Uani 1 1 d . . .
H(B6 H 0.9159 0.1272 1.0228 0.020 Uiso 1 1 calc R . .
C(B7 C 0.98513(9) 0.09929(7) 0.68862(8) 0.0166(2) Uani 1 1 d . . .
H(B7 H 1.0512 0.0948 0.7110 0.020 Uiso 1 1 calc R . .
C(B8 C 0.94591(9) 0.10326(7) 0.60015(8) 0.0165(2) Uani 1 1 d . . .
H(B8 H 0.9791 0.1019 0.5487 0.020 Uiso 1 1 calc R . .
F10 F 0.09319(6) 0.13315(6) 0.41664(7) 0.0332(2) Uani 1 1 d . . .
C11 C 0.36280(9) 0.11969(7) 0.56020(8) 0.0146(2) Uani 1 1 d . . .
C12 C 0.32701(9) 0.06471(7) 0.50254(9) 0.0169(2) Uani 1 1 d . . .
H12 H 0.3654 0.0238 0.4964 0.020 Uiso 1 1 calc R . .
C13 C 0.23602(9) 0.06870(7) 0.45372(9) 0.0192(2) Uani 1 1 d . . .
H13 H 0.2117 0.0311 0.4142 0.023 Uiso 1 1 calc R . .
C14 C 0.18222(9) 0.12849(8) 0.46407(10) 0.0222(3) Uani 1 1 d . . .
C15 C 0.21497(11) 0.18412(9) 0.51998(12) 0.0344(4) Uani 1 1 d . . .
H15 H 0.1762 0.2250 0.5255 0.041 Uiso 1 1 calc R . .
C16 C 0.30616(11) 0.17926(8) 0.56822(11) 0.0286(3) Uani 1 1 d . . .
H16 H 0.3301 0.2173 0.6072 0.034 Uiso 1 1 calc R . .
F20 F 0.47922(6) 0.16166(5) 1.26474(5) 0.02265(17) Uani 1 1 d . . .
C21 C 0.56492(8) 0.12944(7) 1.01485(8) 0.0139(2) Uani 1 1 d . . .
C22 C 0.52183(9) 0.19324(7) 1.03505(8) 0.0158(2) Uani 1 1 d . . .
H22 H 0.5129 0.2299 0.9905 0.019 Uiso 1 1 calc R . .
C23 C 0.49166(9) 0.20424(7) 1.11908(8) 0.0176(2) Uani 1 1 d . . .
H23 H 0.4625 0.2479 1.1328 0.021 Uiso 1 1 calc R . .
C24 C 0.50541(9) 0.14987(7) 1.18185(8) 0.0170(2) Uani 1 1 d . . .
C25 C 0.54466(10) 0.08494(8) 1.16418(9) 0.0211(2) Uani 1 1 d . . .
H25 H 0.5511 0.0479 1.2084 0.025 Uiso 1 1 calc R . .
C26 C 0.57463(10) 0.07519(7) 1.07975(9) 0.0199(2) Uani 1 1 d . . .
H26 H 0.6022 0.0309 1.0660 0.024 Uiso 1 1 calc R . .
F30 F 1.29183(6) 0.12808(6) 1.02178(7) 0.0312(2) Uani 1 1 d . . .
C31 C 1.01899(8) 0.11199(7) 0.88578(8) 0.0139(2) Uani 1 1 d . . .
C32 C 1.07507(9) 0.05162(7) 0.90460(10) 0.0207(2) Uani 1 1 d . . .
H32 H 1.0500 0.0061 0.8859 0.025 Uiso 1 1 calc R . .
C33 C 1.16753(10) 0.05675(8) 0.95044(11) 0.0244(3) Uani 1 1 d . . .
H33 H 1.2059 0.0153 0.9630 0.029 Uiso 1 1 calc R . .
C34 C 1.20188(9) 0.12295(8) 0.97709(9) 0.0210(3) Uani 1 1 d . . .
C35 C 1.14845(10) 0.18399(8) 0.96166(11) 0.0267(3) Uani 1 1 d . . .
H35 H 1.1736 0.2291 0.9822 0.032 Uiso 1 1 calc R . .
C36 C 1.05656(10) 0.17802(8) 0.91511(11) 0.0240(3) Uani 1 1 d . . .
H36 H 1.0187 0.2198 0.9031 0.029 Uiso 1 1 calc R . .
F40 F 0.91244(7) 0.15106(6) 0.18520(6) 0.0296(2) Uani 1 1 d . . .
C41 C 0.81714(9) 0.12525(7) 0.43219(8) 0.0155(2) Uani 1 1 d . . .
C42 C 0.84860(10) 0.19118(8) 0.40601(9) 0.0212(2) Uani 1 1 d . . .
H42 H 0.8478 0.2309 0.4458 0.025 Uiso 1 1 calc R . .
C43 C 0.88127(11) 0.20026(8) 0.32282(9) 0.0244(3) Uani 1 1 d . . .
H43 H 0.9030 0.2455 0.3051 0.029 Uiso 1 1 calc R . .
C44 C 0.88129(9) 0.14205(8) 0.26711(9) 0.0212(3) Uani 1 1 d . . .
C45 C 0.85058(14) 0.07598(9) 0.28960(11) 0.0346(4) Uani 1 1 d . . .
H45 H 0.8513 0.0367 0.2491 0.042 Uiso 1 1 calc R . .
C46 C 0.81835(14) 0.06787(9) 0.37323(11) 0.0324(4) Uani 1 1 d . . .
H46 H 0.7968 0.0224 0.3903 0.039 Uiso 1 1 calc R . .
N5 N 0.67088(8) 0.01887(6) 0.71898(7) 0.01489(18) Uani 1 1 d . . .
O1 O 0.60694(7) -0.02067(5) 0.69600(7) 0.0226(2) Uani 1 1 d . . .
N6 N 0.69902(7) 0.22488(6) 0.72480(7) 0.01357(18) Uani 1 1 d . . .
N7 N 0.66909(8) 0.34015(6) 0.70978(8) 0.0175(2) Uani 1 1 d . . .
C1 C 0.63309(9) 0.27352(7) 0.69922(9) 0.0176(2) Uani 1 1 d . . .
H1 H 0.5685 0.2629 0.6763 0.021 Uiso 1 1 calc R . .
C2 C 0.76347(9) 0.33367(7) 0.74450(10) 0.0207(2) Uani 1 1 d . . .
H2 H 0.8079 0.3714 0.7595 0.025 Uiso 1 1 calc R . .
C3 C 0.78109(9) 0.26256(7) 0.75326(10) 0.0199(2) Uani 1 1 d . . .
H3 H 0.8412 0.2419 0.7757 0.024 Uiso 1 1 calc R . .
C4 C 0.61902(11) 0.40746(7) 0.69059(11) 0.0257(3) Uani 1 1 d . . .
H4A H 0.5738 0.4029 0.6347 0.038 Uiso 1 1 calc R . .
H4B H 0.6654 0.4452 0.6829 0.038 Uiso 1 1 calc R . .
H4C H 0.5842 0.4197 0.7412 0.038 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 .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F .0171 .0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe .3463 .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
N5 Fe1 N1 89.07(4) . . ?
N5 Fe1 N2 86.93(5) . . ?
N1 Fe1 N2 89.99(4) . . ?
N5 Fe1 N3 95.70(5) . . ?
N1 Fe1 N3 175.22(4) . . ?
N2 Fe1 N3 90.59(4) . . ?
N5 Fe1 N4 95.79(5) . . ?
N1 Fe1 N4 90.12(4) . . ?
N2 Fe1 N4 177.27(4) . . ?
N3 Fe1 N4 89.08(4) . . ?
N5 Fe1 N6 175.08(4) . . ?
N1 Fe1 N6 88.20(4) . . ?
N2 Fe1 N6 88.98(4) . . ?
N3 Fe1 N6 87.07(4) . . ?
N4 Fe1 N6 88.30(4) . . ?
C(A1 N1 C(A2 105.88(9) . . ?
C(A1 N1 Fe1 127.05(8) . . ?
C(A2 N1 Fe1 127.07(8) . . ?
C(A4 N2 C(A3 105.91(10) . . ?
C(A4 N2 Fe1 126.43(8) . . ?
C(A3 N2 Fe1 126.83(8) . . ?
C(A5 N3 C(A6 105.81(10) . . ?
C(A5 N3 Fe1 126.40(8) . . ?
C(A6 N3 Fe1 127.56(8) . . ?
C(A8 N4 C(A7 105.68(10) . . ?
C(A8 N4 Fe1 126.64(8) . . ?
C(A7 N4 Fe1 127.68(8) . . ?
C(A3 C(M1 C(A2 123.63(11) . . ?
C(A3 C(M1 C11 118.66(11) . . ?
C(A2 C(M1 C11 117.66(10) . . ?
C(A5 C(M2 C(A4 123.89(11) . . ?
C(A5 C(M2 C21 117.74(10) . . ?
C(A4 C(M2 C21 118.34(10) . . ?
C(A7 C(M3 C(A6 123.45(11) . . ?
C(A7 C(M3 C31 118.55(11) . . ?
C(A6 C(M3 C31 117.80(11) . . ?
C(A8 C(M4 C(A1 124.05(11) . . ?
C(A8 C(M4 C41 118.62(11) . . ?
C(A1 C(M4 C41 117.32(10) . . ?
N1 C(A1 C(M4 126.27(11) . . ?
N1 C(A1 C(B1 110.16(10) . . ?
C(M4 C(A1 C(B1 123.55(11) . . ?
N1 C(A2 C(M1 125.94(11) . . ?
N1 C(A2 C(B2 110.13(10) . . ?
C(M1 C(A2 C(B2 123.91(11) . . ?
N2 C(A3 C(M1 125.53(11) . . ?
N2 C(A3 C(B3 110.06(10) . . ?
C(M1 C(A3 C(B3 124.40(11) . . ?
N2 C(A4 C(M2 125.92(11) . . ?
N2 C(A4 C(B4 110.27(10) . . ?
C(M2 C(A4 C(B4 123.81(11) . . ?
N3 C(A5 C(M2 126.01(11) . . ?
N3 C(A5 C(B5 110.29(10) . . ?
C(M2 C(A5 C(B5 123.70(11) . . ?
N3 C(A6 C(M3 126.26(11) . . ?
N3 C(A6 C(B6 110.24(10) . . ?
C(M3 C(A6 C(B6 123.50(11) . . ?
N4 C(A7 C(M3 125.46(11) . . ?
N4 C(A7 C(B7 110.32(10) . . ?
C(M3 C(A7 C(B7 123.98(11) . . ?
N4 C(A8 C(M4 125.69(11) . . ?
N4 C(A8 C(B8 110.46(10) . . ?
C(M4 C(A8 C(B8 123.84(11) . . ?
C(B2 C(B1 C(A1 106.92(11) . . ?
C(B2 C(B1 H(B1 126.5 . . ?
C(A1 C(B1 H(B1 126.5 . . ?
C(B1 C(B2 C(A2 106.90(11) . . ?
C(B1 C(B2 H(B2 126.5 . . ?
C(A2 C(B2 H(B2 126.5 . . ?
C(B4 C(B3 C(A3 106.93(11) . . ?
C(B4 C(B3 H(B3 126.5 . . ?
C(A3 C(B3 H(B3 126.5 . . ?
C(B3 C(B4 C(A4 106.82(11) . . ?
C(B3 C(B4 H(B4 126.6 . . ?
C(A4 C(B4 H(B4 126.6 . . ?
C(B6 C(B5 C(A5 106.60(11) . . ?
C(B6 C(B5 H(B5 126.7 . . ?
C(A5 C(B5 H(B5 126.7 . . ?
C(B5 C(B6 C(A6 107.04(11) . . ?
C(B5 C(B6 H(B6 126.5 . . ?
C(A6 C(B6 H(B6 126.5 . . ?
C(B8 C(B7 C(A7 106.83(11) . . ?
C(B8 C(B7 H(B7 126.6 . . ?
C(A7 C(B7 H(B7 126.6 . . ?
C(B7 C(B8 C(A8 106.66(11) . . ?
C(B7 C(B8 H(B8 126.7 . . ?
C(A8 C(B8 H(B8 126.7 . . ?
C16 C11 C12 118.89(12) . . ?
C16 C11 C(M1 119.80(11) . . ?
C12 C11 C(M1 121.27(11) . . ?
C13 C12 C11 121.01(12) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C14 C13 C12 118.15(12) . . ?
C14 C13 H13 120.9 . . ?
C12 C13 H13 120.9 . . ?
F10 C14 C15 118.49(13) . . ?
F10 C14 C13 118.79(13) . . ?
C15 C14 C13 122.72(12) . . ?
C14 C15 C16 118.34(14) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 H15 120.8 . . ?
C11 C16 C15 120.89(13) . . ?
C11 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C22 C21 C26 118.74(11) . . ?
C22 C21 C(M2 119.39(11) . . ?
C26 C21 C(M2 121.83(11) . . ?
C23 C22 C21 121.19(11) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C24 C23 C22 117.86(12) . . ?
C24 C23 H23 121.1 . . ?
C22 C23 H23 121.1 . . ?
F20 C24 C25 119.04(11) . . ?
F20 C24 C23 117.76(12) . . ?
C25 C24 C23 123.20(12) . . ?
C24 C25 C26 117.92(12) . . ?
C24 C25 H25 121.0 . . ?
C26 C25 H25 121.0 . . ?
C25 C26 C21 121.02(12) . . ?
C25 C26 H26 119.5 . . ?
C21 C26 H26 119.5 . . ?
C32 C31 C36 118.56(12) . . ?
C32 C31 C(M3 122.01(11) . . ?
C36 C31 C(M3 119.42(11) . . ?
C31 C32 C33 120.96(13) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C34 C33 C32 118.41(13) . . ?
C34 C33 H33 120.8 . . ?
C32 C33 H33 120.8 . . ?
F30 C34 C33 118.53(13) . . ?
F30 C34 C35 118.73(13) . . ?
C33 C34 C35 122.73(12) . . ?
C34 C35 C36 118.12(13) . . ?
C34 C35 H35 120.9 . . ?
C36 C35 H35 120.9 . . ?
C35 C36 C31 121.19(13) . . ?
C35 C36 H36 119.4 . . ?
C31 C36 H36 119.4 . . ?
C42 C41 C46 118.73(12) . . ?
C42 C41 C(M4 119.55(11) . . ?
C46 C41 C(M4 121.68(12) . . ?
C41 C42 C43 121.16(13) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 H42 119.4 . . ?
C44 C43 C42 117.95(13) . . ?
C44 C43 H43 121.0 . . ?
C42 C43 H43 121.0 . . ?
F40 C44 C45 118.89(13) . . ?
F40 C44 C43 117.98(13) . . ?
C45 C44 C43 123.13(13) . . ?
C44 C45 C46 118.11(14) . . ?
C44 C45 H45 120.9 . . ?
C46 C45 H45 120.9 . . ?
C41 C46 C45 120.92(14) . . ?
C41 C46 H46 119.5 . . ?
C45 C46 H46 119.5 . . ?
O1 N5 Fe1 137.27(9) . . ?
C1 N6 C3 105.46(11) . . ?
C1 N6 Fe1 130.05(8) . . ?
C3 N6 Fe1 124.48(8) . . ?
C1 N7 C2 107.13(11) . . ?
C1 N7 C4 127.85(12) . . ?
C2 N7 C4 125.01(11) . . ?
N6 C1 N7 111.39(11) . . ?
N6 C1 H1 124.3 . . ?
N7 C1 H1 124.3 . . ?
C3 C2 N7 106.24(11) . . ?
C3 C2 H2 126.9 . . ?
N7 C2 H2 126.9 . . ?
C2 C3 N6 109.78(12) . . ?
C2 C3 H3 125.1 . . ?
N6 C3 H3 125.1 . . ?
N7 C4 H4A 109.5 . . ?
N7 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N7 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 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
Fe1 N5 1.7481(11) . ?
Fe1 N1 1.9892(10) . ?
Fe1 N2 1.9947(10) . ?
Fe1 N3 2.0033(10) . ?
Fe1 N4 2.0202(10) . ?
Fe1 N6 2.1312(11) . ?
N1 C(A1 1.3697(15) . ?
N1 C(A2 1.3714(15) . ?
N2 C(A4 1.3702(15) . ?
N2 C(A3 1.3713(15) . ?
N3 C(A5 1.3691(15) . ?
N3 C(A6 1.3704(15) . ?
N4 C(A8 1.3701(15) . ?
N4 C(A7 1.3719(15) . ?
C(M1 C(A3 1.3898(16) . ?
C(M1 C(A2 1.3918(17) . ?
C(M1 C11 1.4898(16) . ?
C(M2 C(A5 1.3906(16) . ?
C(M2 C(A4 1.3918(16) . ?
C(M2 C21 1.4871(16) . ?
C(M3 C(A7 1.3914(16) . ?
C(M3 C(A6 1.3953(17) . ?
C(M3 C31 1.4924(16) . ?
C(M4 C(A8 1.3895(17) . ?
C(M4 C(A1 1.3896(17) . ?
C(M4 C41 1.4912(16) . ?
C(A1 C(B1 1.4388(16) . ?
C(A2 C(B2 1.4385(16) . ?
C(A3 C(B3 1.4386(17) . ?
C(A4 C(B4 1.4366(16) . ?
C(A5 C(B5 1.4421(16) . ?
C(A6 C(B6 1.4369(16) . ?
C(A7 C(B7 1.4380(17) . ?
C(A8 C(B8 1.4382(17) . ?
C(B1 C(B2 1.3504(18) . ?
C(B1 H(B1 0.9500 . ?
C(B2 H(B2 0.9500 . ?
C(B3 C(B4 1.3535(17) . ?
C(B3 H(B3 0.9500 . ?
C(B4 H(B4 0.9500 . ?
C(B5 C(B6 1.3521(17) . ?
C(B5 H(B5 0.9500 . ?
C(B6 H(B6 0.9500 . ?
C(B7 C(B8 1.3564(17) . ?
C(B7 H(B7 0.9500 . ?
C(B8 H(B8 0.9500 . ?
F10 C14 1.3572(15) . ?
C11 C16 1.3864(18) . ?
C11 C12 1.3889(17) . ?
C12 C13 1.3882(17) . ?
C12 H12 0.9500 . ?
C13 C14 1.373(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.372(2) . ?
C15 C16 1.388(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
F20 C24 1.3508(14) . ?
C21 C22 1.3912(17) . ?
C21 C26 1.3936(17) . ?
C22 C23 1.3875(17) . ?
C22 H22 0.9500 . ?
C23 C24 1.3758(18) . ?
C23 H23 0.9500 . ?
C24 C25 1.3754(19) . ?
C25 C26 1.3888(18) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
F30 C34 1.3535(15) . ?
C31 C32 1.3861(18) . ?
C31 C36 1.3910(18) . ?
C32 C33 1.3905(18) . ?
C32 H32 0.9500 . ?
C33 C34 1.369(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.371(2) . ?
C35 C36 1.3886(19) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
F40 C44 1.3590(14) . ?
C41 C42 1.3848(18) . ?
C41 C46 1.3871(19) . ?
C42 C43 1.3867(18) . ?
C42 H42 0.9500 . ?
C43 C44 1.368(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.367(2) . ?
C45 C46 1.388(2) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
N5 O1 1.1808(14) . ?
N6 C1 1.3200(16) . ?
N6 C3 1.3726(16) . ?
N7 C1 1.3475(16) . ?
N7 C2 1.3667(17) . ?
N7 C4 1.4535(17) . ?
C1 H1 0.9500 . ?
C2 C3 1.3568(18) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
